Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567488/Gau-25532.inp" -scrdir="/scratch/webmo-5066/567488/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25533. 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 27-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=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//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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. Endo product (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 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 O 8 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 O 10 B10 5 A9 6 D8 0 O 8 B11 6 A10 1 D9 0 H 5 B12 6 A11 1 D10 0 C 4 B13 5 A12 6 D11 0 H 14 B14 4 A13 5 D12 0 H 14 B15 4 A14 5 D13 0 H 4 B16 5 A15 6 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51124 B2 1.33663 B3 1.51124 B4 1.54153 B5 1.54153 B6 1.11664 B7 1.51061 B8 1.36515 B9 1.51061 B10 1.21161 B11 1.21161 B12 1.11664 B13 1.54754 B14 1.11618 B15 1.11721 B16 1.11547 B17 1.10202 B18 1.10202 B19 1.11547 A1 107.72884 A2 107.72884 A3 107.70841 A4 107.70841 A5 111.75388 A6 115.79006 A7 108.61947 A8 104.05444 A9 126.10976 A10 126.10976 A11 111.98855 A12 100.25547 A13 113.55503 A14 113.23455 A15 116.98057 A16 127.04503 A17 127.04503 A18 115.46452 D1 0. D2 69.00675 D3 -69.00675 D4 -173.23547 D5 -47.01759 D6 120.73785 D7 -121.39677 D8 171.14533 D9 -58.37144 D10 120.49457 D11 36.37257 D12 60.2339 D13 -174.67725 D14 161.89821 D15 177.77169 D16 -177.77169 D17 158.18418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5112 estimate D2E/DX2 ! ! R2 R(1,6) 1.5415 estimate D2E/DX2 ! ! R3 R(1,14) 1.5475 estimate D2E/DX2 ! ! R4 R(1,20) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.3366 estimate D2E/DX2 ! ! R6 R(2,19) 1.102 estimate D2E/DX2 ! ! R7 R(3,4) 1.5112 estimate D2E/DX2 ! ! R8 R(3,18) 1.102 estimate D2E/DX2 ! ! R9 R(4,5) 1.5415 estimate D2E/DX2 ! ! R10 R(4,14) 1.5475 estimate D2E/DX2 ! ! R11 R(4,17) 1.1155 estimate D2E/DX2 ! ! R12 R(5,6) 1.5404 estimate D2E/DX2 ! ! R13 R(5,10) 1.5106 estimate D2E/DX2 ! ! R14 R(5,13) 1.1166 estimate D2E/DX2 ! ! R15 R(6,7) 1.1166 estimate D2E/DX2 ! ! R16 R(6,8) 1.5106 estimate D2E/DX2 ! ! R17 R(8,9) 1.3652 estimate D2E/DX2 ! ! R18 R(8,12) 1.2116 estimate D2E/DX2 ! ! R19 R(9,10) 1.3652 estimate D2E/DX2 ! ! R20 R(10,11) 1.2116 estimate D2E/DX2 ! ! R21 R(14,15) 1.1162 estimate D2E/DX2 ! ! R22 R(14,16) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.7084 estimate D2E/DX2 ! ! A2 A(2,1,14) 98.538 estimate D2E/DX2 ! ! A3 A(2,1,20) 115.4645 estimate D2E/DX2 ! ! A4 A(6,1,14) 100.2555 estimate D2E/DX2 ! ! A5 A(6,1,20) 116.9806 estimate D2E/DX2 ! ! A6 A(14,1,20) 115.39 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.7288 estimate D2E/DX2 ! ! A8 A(1,2,19) 125.1858 estimate D2E/DX2 ! ! A9 A(3,2,19) 127.045 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.7288 estimate D2E/DX2 ! ! A11 A(2,3,18) 127.045 estimate D2E/DX2 ! ! A12 A(4,3,18) 125.1858 estimate D2E/DX2 ! ! A13 A(3,4,5) 107.7084 estimate D2E/DX2 ! ! A14 A(3,4,14) 98.538 estimate D2E/DX2 ! ! A15 A(3,4,17) 115.4645 estimate D2E/DX2 ! ! A16 A(5,4,14) 100.2555 estimate D2E/DX2 ! ! A17 A(5,4,17) 116.9806 estimate D2E/DX2 ! ! A18 A(14,4,17) 115.39 estimate D2E/DX2 ! ! A19 A(4,5,6) 103.4414 estimate D2E/DX2 ! ! A20 A(4,5,10) 115.7901 estimate D2E/DX2 ! ! A21 A(4,5,13) 111.7539 estimate D2E/DX2 ! ! A22 A(6,5,10) 104.0544 estimate D2E/DX2 ! ! A23 A(6,5,13) 111.9886 estimate D2E/DX2 ! ! A24 A(10,5,13) 109.4431 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.4414 estimate D2E/DX2 ! ! A26 A(1,6,7) 111.7539 estimate D2E/DX2 ! ! A27 A(1,6,8) 115.7901 estimate D2E/DX2 ! ! A28 A(5,6,7) 111.9886 estimate D2E/DX2 ! ! A29 A(5,6,8) 104.0544 estimate D2E/DX2 ! ! A30 A(7,6,8) 109.4431 estimate D2E/DX2 ! ! A31 A(6,8,9) 108.6195 estimate D2E/DX2 ! ! A32 A(6,8,12) 126.1098 estimate D2E/DX2 ! ! A33 A(9,8,12) 125.2643 estimate D2E/DX2 ! ! A34 A(8,9,10) 112.7936 estimate D2E/DX2 ! ! A35 A(5,10,9) 108.6195 estimate D2E/DX2 ! ! A36 A(5,10,11) 126.1098 estimate D2E/DX2 ! ! A37 A(9,10,11) 125.2643 estimate D2E/DX2 ! ! A38 A(1,14,4) 93.6432 estimate D2E/DX2 ! ! A39 A(1,14,15) 113.555 estimate D2E/DX2 ! ! A40 A(1,14,16) 113.2346 estimate D2E/DX2 ! ! A41 A(4,14,15) 113.555 estimate D2E/DX2 ! ! A42 A(4,14,16) 113.2345 estimate D2E/DX2 ! ! A43 A(15,14,16) 109.06 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -69.0068 estimate D2E/DX2 ! ! D2 D(6,1,2,19) 108.8171 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 34.6983 estimate D2E/DX2 ! ! D4 D(14,1,2,19) -147.4778 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 158.1842 estimate D2E/DX2 ! ! D6 D(20,1,2,19) -23.992 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 66.1105 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -173.2355 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -47.0176 estimate D2E/DX2 ! ! D10 D(14,1,6,5) -36.3726 estimate D2E/DX2 ! ! D11 D(14,1,6,7) 84.2814 estimate D2E/DX2 ! ! D12 D(14,1,6,8) -149.5007 estimate D2E/DX2 ! ! D13 D(20,1,6,5) -161.8982 estimate D2E/DX2 ! ! D14 D(20,1,6,7) -41.2442 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 84.9737 estimate D2E/DX2 ! ! D16 D(2,1,14,4) -52.4108 estimate D2E/DX2 ! ! D17 D(2,1,14,15) -170.0948 estimate D2E/DX2 ! ! D18 D(2,1,14,16) 64.8163 estimate D2E/DX2 ! ! D19 D(6,1,14,4) 57.4501 estimate D2E/DX2 ! ! D20 D(6,1,14,15) -60.2339 estimate D2E/DX2 ! ! D21 D(6,1,14,16) 174.6772 estimate D2E/DX2 ! ! D22 D(20,1,14,4) -175.9501 estimate D2E/DX2 ! ! D23 D(20,1,14,15) 66.3658 estimate D2E/DX2 ! ! D24 D(20,1,14,16) -58.723 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,18) 177.7717 estimate D2E/DX2 ! ! D27 D(19,2,3,4) -177.7717 estimate D2E/DX2 ! ! D28 D(19,2,3,18) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) 69.0068 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -34.6983 estimate D2E/DX2 ! ! D31 D(2,3,4,17) -158.1842 estimate D2E/DX2 ! ! D32 D(18,3,4,5) -108.8171 estimate D2E/DX2 ! ! D33 D(18,3,4,14) 147.4778 estimate D2E/DX2 ! ! D34 D(18,3,4,17) 23.992 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -66.1105 estimate D2E/DX2 ! ! D36 D(3,4,5,10) 47.0176 estimate D2E/DX2 ! ! D37 D(3,4,5,13) 173.2355 estimate D2E/DX2 ! ! D38 D(14,4,5,6) 36.3726 estimate D2E/DX2 ! ! D39 D(14,4,5,10) 149.5007 estimate D2E/DX2 ! ! D40 D(14,4,5,13) -84.2814 estimate D2E/DX2 ! ! D41 D(17,4,5,6) 161.8982 estimate D2E/DX2 ! ! D42 D(17,4,5,10) -84.9737 estimate D2E/DX2 ! ! D43 D(17,4,5,13) 41.2442 estimate D2E/DX2 ! ! D44 D(3,4,14,1) 52.4108 estimate D2E/DX2 ! ! D45 D(3,4,14,15) 170.0948 estimate D2E/DX2 ! ! D46 D(3,4,14,16) -64.8163 estimate D2E/DX2 ! ! D47 D(5,4,14,1) -57.4501 estimate D2E/DX2 ! ! D48 D(5,4,14,15) 60.2339 estimate D2E/DX2 ! ! D49 D(5,4,14,16) -174.6772 estimate D2E/DX2 ! ! D50 D(17,4,14,1) 175.9501 estimate D2E/DX2 ! ! D51 D(17,4,14,15) -66.3658 estimate D2E/DX2 ! ! D52 D(17,4,14,16) 58.723 estimate D2E/DX2 ! ! D53 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,5,6,7) -120.4946 estimate D2E/DX2 ! ! D55 D(4,5,6,8) 121.3968 estimate D2E/DX2 ! ! D56 D(10,5,6,1) -121.3968 estimate D2E/DX2 ! ! D57 D(10,5,6,7) 118.1087 estimate D2E/DX2 ! ! D58 D(10,5,6,8) 0.0 estimate D2E/DX2 ! ! D59 D(13,5,6,1) 120.4946 estimate D2E/DX2 ! ! D60 D(13,5,6,7) 0.0 estimate D2E/DX2 ! ! D61 D(13,5,6,8) -118.1087 estimate D2E/DX2 ! ! D62 D(4,5,10,9) -120.7379 estimate D2E/DX2 ! ! D63 D(4,5,10,11) 58.3714 estimate D2E/DX2 ! ! D64 D(6,5,10,9) -7.964 estimate D2E/DX2 ! ! D65 D(6,5,10,11) 171.1453 estimate D2E/DX2 ! ! D66 D(13,5,10,9) 111.8831 estimate D2E/DX2 ! ! D67 D(13,5,10,11) -69.0076 estimate D2E/DX2 ! ! D68 D(1,6,8,9) 120.7378 estimate D2E/DX2 ! ! D69 D(1,6,8,12) -58.3714 estimate D2E/DX2 ! ! D70 D(5,6,8,9) 7.964 estimate D2E/DX2 ! ! D71 D(5,6,8,12) -171.1453 estimate D2E/DX2 ! ! D72 D(7,6,8,9) -111.8831 estimate D2E/DX2 ! ! D73 D(7,6,8,12) 69.0076 estimate D2E/DX2 ! ! D74 D(6,8,9,10) -14.0548 estimate D2E/DX2 ! ! D75 D(12,8,9,10) 165.0638 estimate D2E/DX2 ! ! D76 D(8,9,10,5) 14.0548 estimate D2E/DX2 ! ! D77 D(8,9,10,11) -165.0638 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. 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 1.511241 3 6 0 1.273154 0.000000 1.918263 4 6 0 2.149827 0.000000 0.687290 5 6 0 1.993302 1.371014 0.000167 6 6 0 0.526098 1.371014 -0.468892 7 1 0 0.441054 1.490378 -1.575875 8 6 0 -0.077533 2.575359 0.214568 9 8 0 0.923022 3.280681 0.818757 10 6 0 2.088511 2.575359 0.907042 11 8 0 3.030222 2.865766 1.611913 12 8 0 -1.253495 2.865766 0.242428 13 1 0 2.704737 1.490378 -0.852186 14 6 0 1.258228 -0.871184 -0.229757 15 1 0 1.598058 -0.892402 -1.292736 16 1 0 1.141038 -1.920019 0.136809 17 1 0 3.189621 -0.374263 0.839017 18 1 0 1.637883 0.034200 2.957610 19 1 0 -0.900015 0.034200 2.146256 20 1 0 -0.934975 -0.374263 -0.479597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511241 0.000000 3 C 2.302315 1.336633 0.000000 4 C 2.257017 2.302315 1.511241 0.000000 5 C 2.419284 2.852417 2.465236 1.541532 0.000000 6 C 1.541532 2.465236 2.852417 2.419284 1.540359 7 H 2.213400 3.456305 3.888781 3.203600 2.215317 8 C 2.585445 2.884415 3.370372 3.437598 2.405156 9 O 3.505026 3.477697 3.477697 3.505026 2.337182 10 C 3.437598 3.370372 2.884415 2.585445 1.510607 11 O 4.471367 4.171930 3.375464 3.137298 2.430475 12 O 3.137298 3.375464 4.171930 4.471367 3.582551 13 H 3.203600 3.888781 3.456305 2.213400 1.116643 14 C 1.547542 2.318010 2.318010 1.547542 2.370791 15 H 2.240834 3.348501 3.348501 2.240834 2.636450 16 H 2.237668 2.622500 2.622500 2.237668 3.402341 17 H 3.319293 3.281104 2.231073 1.115466 2.276147 18 H 3.381019 2.185363 1.102016 2.327576 3.264945 19 H 2.327576 1.102016 2.185363 3.381019 3.842402 20 H 1.115466 2.231073 3.281104 3.319293 3.442525 6 7 8 9 10 6 C 0.000000 7 H 1.116643 0.000000 8 C 1.510607 2.156804 0.000000 9 O 2.337182 3.028489 1.365151 0.000000 10 C 2.405156 3.171147 2.274042 1.365150 0.000000 11 O 3.582551 4.330990 3.419803 2.289441 1.211610 12 O 2.430475 2.840672 1.211610 2.289441 3.419803 13 H 2.215317 2.376549 3.171147 3.028489 2.156804 14 C 2.370791 2.838447 3.722948 4.295315 3.722948 15 H 2.636451 2.663919 4.135812 4.725326 4.135812 16 H 3.402341 3.879958 4.658260 5.249749 4.658260 17 H 3.442525 4.106484 4.445729 4.300756 3.149181 18 H 3.842402 4.909719 4.113931 3.952892 3.296269 19 H 3.264945 4.215825 3.296269 3.952892 4.113931 20 H 2.276147 2.563624 3.149181 4.300756 4.445729 11 12 13 14 15 11 O 0.000000 12 O 4.497302 0.000000 13 H 2.840672 4.330990 0.000000 14 C 4.527307 4.527307 2.838447 0.000000 15 H 4.961039 4.961039 2.663919 1.116181 0.000000 16 H 5.352447 5.352447 3.879958 1.117211 1.818918 17 H 3.334751 5.531274 2.563624 2.262629 2.710335 18 H 3.430347 4.873403 4.215825 3.335141 4.350359 19 H 4.873403 3.430347 4.909719 3.335141 4.350359 20 H 5.531274 3.334751 4.106485 2.262629 2.710336 16 17 18 19 20 16 H 0.000000 17 H 2.660667 0.000000 18 H 3.467383 2.657662 0.000000 19 H 3.467383 4.312869 2.664436 0.000000 20 H 2.660667 4.330247 4.312869 2.657662 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612287 1.199548 -1.128509 2 6 0 0.770766 1.598595 -0.668317 3 6 0 0.770766 1.598595 0.668317 4 6 0 -0.612287 1.199548 1.128509 5 6 0 -0.815260 -0.285956 0.770179 6 6 0 -0.815260 -0.285956 -0.770179 7 1 0 -1.770373 -0.685765 -1.188274 8 6 0 0.320702 -1.211673 -1.137021 9 8 0 0.776431 -1.814276 0.000000 10 6 0 0.320702 -1.211673 1.137021 11 8 0 0.770766 -1.384071 2.248651 12 8 0 0.770766 -1.384071 -2.248651 13 1 0 -1.770373 -0.685765 1.188274 14 6 0 -1.432192 1.869704 0.000000 15 1 0 -2.510315 1.580721 0.000000 16 1 0 -1.353189 2.984118 0.000000 17 1 0 -0.881402 1.511431 2.165124 18 1 0 1.624722 1.809390 1.332218 19 1 0 1.624722 1.809390 -1.332218 20 1 0 -0.881402 1.511431 -2.165124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4434686 1.1804103 0.8334446 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 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 724.3398006276 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 4.67D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 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. Initial guess 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 of the initial guess is 1-A'. 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) = -573.410077311 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0064 ********************************************************************** 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 -- -19.71446 -19.64317 -19.64317 -10.70392 -10.70390 Alpha occ. eigenvalues -- -10.58779 -10.58742 -10.58020 -10.58018 -10.56817 Alpha occ. eigenvalues -- -10.56058 -10.55947 -1.28808 -1.19641 -1.16368 Alpha occ. eigenvalues -- -1.03228 -0.90356 -0.85961 -0.82670 -0.79370 Alpha occ. eigenvalues -- -0.71746 -0.68959 -0.65904 -0.62660 -0.62529 Alpha occ. eigenvalues -- -0.59899 -0.58117 -0.55754 -0.53733 -0.51701 Alpha occ. eigenvalues -- -0.51321 -0.49843 -0.49561 -0.45886 -0.45635 Alpha occ. eigenvalues -- -0.43558 -0.42666 -0.41889 -0.41081 -0.39980 Alpha occ. eigenvalues -- -0.37671 -0.36306 -0.32778 Alpha virt. eigenvalues -- 0.00226 0.01848 0.01962 0.05181 0.08245 Alpha virt. eigenvalues -- 0.08905 0.09605 0.11732 0.11843 0.11947 Alpha virt. eigenvalues -- 0.13477 0.15132 0.15149 0.17946 0.19170 Alpha virt. eigenvalues -- 0.20892 0.21077 0.23597 0.24238 0.24363 Alpha virt. eigenvalues -- 0.26476 0.26700 0.28581 0.29974 0.31115 Alpha virt. eigenvalues -- 0.31607 0.32587 0.33263 0.34133 0.36083 Alpha virt. eigenvalues -- 0.38362 0.38478 0.39724 0.40053 0.41366 Alpha virt. eigenvalues -- 0.41576 0.42335 0.43444 0.43599 0.43801 Alpha virt. eigenvalues -- 0.44206 0.45162 0.45457 0.47149 0.47614 Alpha virt. eigenvalues -- 0.47821 0.48206 0.49264 0.49291 0.50430 Alpha virt. eigenvalues -- 0.50755 0.51575 0.54390 0.56019 0.57491 Alpha virt. eigenvalues -- 0.57932 0.58596 0.59254 0.60471 0.61192 Alpha virt. eigenvalues -- 0.64565 0.65621 0.67586 0.69924 0.71433 Alpha virt. eigenvalues -- 0.71818 0.71870 0.74729 0.74949 0.75998 Alpha virt. eigenvalues -- 0.79987 0.81892 0.82072 0.84078 0.84470 Alpha virt. eigenvalues -- 0.86973 0.88225 0.89538 0.90765 0.91518 Alpha virt. eigenvalues -- 0.92324 0.93995 0.95362 0.97827 0.99251 Alpha virt. eigenvalues -- 1.00005 1.00308 1.02136 1.02563 1.03748 Alpha virt. eigenvalues -- 1.04318 1.04775 1.06710 1.07387 1.08105 Alpha virt. eigenvalues -- 1.09635 1.09919 1.10094 1.11967 1.14496 Alpha virt. eigenvalues -- 1.15491 1.16544 1.17181 1.17787 1.19684 Alpha virt. eigenvalues -- 1.20897 1.21439 1.22280 1.23658 1.24790 Alpha virt. eigenvalues -- 1.25136 1.25200 1.27772 1.28268 1.28500 Alpha virt. eigenvalues -- 1.31938 1.32988 1.33090 1.34182 1.36412 Alpha virt. eigenvalues -- 1.37303 1.37715 1.39616 1.39787 1.41633 Alpha virt. eigenvalues -- 1.43077 1.43302 1.44207 1.46731 1.48654 Alpha virt. eigenvalues -- 1.49647 1.51509 1.52480 1.54392 1.56426 Alpha virt. eigenvalues -- 1.56760 1.58163 1.59490 1.60942 1.63329 Alpha virt. eigenvalues -- 1.63933 1.68999 1.70083 1.71244 1.72503 Alpha virt. eigenvalues -- 1.74217 1.75329 1.81011 1.81917 1.84473 Alpha virt. eigenvalues -- 1.86351 1.89811 1.89987 1.98624 2.00578 Alpha virt. eigenvalues -- 2.05965 2.09764 2.10990 2.12387 2.16542 Alpha virt. eigenvalues -- 2.16935 2.17602 2.20160 2.20938 2.22613 Alpha virt. eigenvalues -- 2.24679 2.27211 2.30502 2.32662 2.36382 Alpha virt. eigenvalues -- 2.37716 2.38507 2.39919 2.43144 2.43814 Alpha virt. eigenvalues -- 2.45590 2.48088 2.49295 2.49781 2.51182 Alpha virt. eigenvalues -- 2.51679 2.53229 2.53905 2.54516 2.55787 Alpha virt. eigenvalues -- 2.58258 2.58486 2.60251 2.60253 2.60651 Alpha virt. eigenvalues -- 2.62514 2.63535 2.67468 2.67636 2.70132 Alpha virt. eigenvalues -- 2.70859 2.73215 2.74714 2.74745 2.76005 Alpha virt. eigenvalues -- 2.76774 2.80248 2.81143 2.82314 2.82727 Alpha virt. eigenvalues -- 2.85534 2.85772 2.89046 2.89058 2.90431 Alpha virt. eigenvalues -- 2.91157 2.91443 2.94126 2.95517 2.97560 Alpha virt. eigenvalues -- 2.97611 2.99133 3.00273 3.00917 3.02494 Alpha virt. eigenvalues -- 3.04991 3.05124 3.07322 3.08130 3.08214 Alpha virt. eigenvalues -- 3.09789 3.10741 3.13517 3.14232 3.16219 Alpha virt. eigenvalues -- 3.16307 3.17104 3.18803 3.18877 3.21062 Alpha virt. eigenvalues -- 3.22478 3.22638 3.23948 3.24028 3.24330 Alpha virt. eigenvalues -- 3.26678 3.27483 3.29819 3.30578 3.30761 Alpha virt. eigenvalues -- 3.31358 3.32894 3.34152 3.35846 3.37307 Alpha virt. eigenvalues -- 3.38717 3.39057 3.41798 3.42024 3.43171 Alpha virt. eigenvalues -- 3.43475 3.45642 3.46061 3.47261 3.48952 Alpha virt. eigenvalues -- 3.50960 3.51949 3.52984 3.53856 3.54124 Alpha virt. eigenvalues -- 3.55277 3.56508 3.58749 3.59766 3.62389 Alpha virt. eigenvalues -- 3.63462 3.64963 3.66481 3.67693 3.68515 Alpha virt. eigenvalues -- 3.70777 3.73089 3.74521 3.74903 3.76728 Alpha virt. eigenvalues -- 3.78092 3.79907 3.81923 3.83168 3.85104 Alpha virt. eigenvalues -- 3.86033 3.87037 3.87121 3.88725 3.89570 Alpha virt. eigenvalues -- 3.91232 3.92583 3.94517 3.96751 3.98106 Alpha virt. eigenvalues -- 3.99227 4.01209 4.01331 4.02470 4.03371 Alpha virt. eigenvalues -- 4.04620 4.05780 4.06314 4.07911 4.10023 Alpha virt. eigenvalues -- 4.10512 4.11873 4.12644 4.14016 4.15628 Alpha virt. eigenvalues -- 4.18989 4.19333 4.19759 4.19794 4.21381 Alpha virt. eigenvalues -- 4.22467 4.24346 4.25304 4.26633 4.27796 Alpha virt. eigenvalues -- 4.30263 4.31660 4.33693 4.35539 4.38739 Alpha virt. eigenvalues -- 4.40691 4.41423 4.42905 4.43061 4.46664 Alpha virt. eigenvalues -- 4.47774 4.49295 4.50146 4.51517 4.54390 Alpha virt. eigenvalues -- 4.55189 4.57448 4.58296 4.64102 4.67532 Alpha virt. eigenvalues -- 4.67898 4.68211 4.70488 4.70789 4.72713 Alpha virt. eigenvalues -- 4.77039 4.80428 4.82777 4.83057 4.85242 Alpha virt. eigenvalues -- 4.86794 4.90272 4.95669 4.96146 4.97134 Alpha virt. eigenvalues -- 4.97613 5.02311 5.02584 5.04092 5.05432 Alpha virt. eigenvalues -- 5.06039 5.11144 5.12914 5.13904 5.17032 Alpha virt. eigenvalues -- 5.17084 5.18358 5.20308 5.20856 5.21945 Alpha virt. eigenvalues -- 5.24468 5.27332 5.32625 5.32873 5.33323 Alpha virt. eigenvalues -- 5.36626 5.40490 5.44599 5.46446 5.47509 Alpha virt. eigenvalues -- 5.51509 5.54467 5.58431 5.59380 5.62899 Alpha virt. eigenvalues -- 5.66537 5.74994 5.83261 5.84621 5.88742 Alpha virt. eigenvalues -- 5.90235 5.90417 5.99890 6.02506 6.13257 Alpha virt. eigenvalues -- 6.16044 6.19365 6.20806 6.21038 6.37408 Alpha virt. eigenvalues -- 6.38520 6.39937 6.40812 6.47714 6.63916 Alpha virt. eigenvalues -- 6.67471 6.74311 6.80812 6.81635 6.85172 Alpha virt. eigenvalues -- 6.93267 6.97172 7.02397 7.05981 7.13153 Alpha virt. eigenvalues -- 7.23426 7.33250 9.27105 10.09416 10.47171 Alpha virt. eigenvalues -- 11.40312 11.66082 11.96538 12.08988 12.54114 Alpha virt. eigenvalues -- 12.89816 13.05524 13.31067 13.81428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181309 0.270264 -0.096402 -0.100950 -0.028438 0.214867 2 C 0.270264 5.228678 0.566264 -0.096402 -0.012262 -0.033271 3 C -0.096402 0.566264 5.228678 0.270264 -0.033271 -0.012262 4 C -0.100950 -0.096402 0.270264 5.181309 0.214867 -0.028438 5 C -0.028438 -0.012262 -0.033271 0.214867 5.686735 0.138970 6 C 0.214867 -0.033271 -0.012262 -0.028438 0.138970 5.686735 7 H -0.022881 0.006791 -0.000395 0.005847 -0.032527 0.381570 8 C -0.021318 0.000701 0.002459 0.007339 -0.052396 0.248117 9 O 0.006528 -0.001949 -0.001949 0.006528 -0.118135 -0.118135 10 C 0.007339 0.002459 0.000701 -0.021318 0.248117 -0.052396 11 O -0.000733 -0.000402 -0.001791 0.012716 -0.116063 0.006520 12 O 0.012716 -0.001791 -0.000402 -0.000733 0.006520 -0.116063 13 H 0.005847 -0.000395 0.006791 -0.022881 0.381570 -0.032527 14 C 0.311156 -0.064094 -0.064094 0.311156 -0.059642 -0.059642 15 H -0.047532 0.009319 0.009319 -0.047532 0.002369 0.002369 16 H -0.030434 -0.001352 -0.001352 -0.030434 0.007470 0.007470 17 H 0.008823 0.003790 -0.026944 0.394525 -0.028584 0.004740 18 H 0.009182 -0.046536 0.401521 -0.037310 0.003461 -0.002136 19 H -0.037310 0.401521 -0.046536 0.009182 -0.002136 0.003461 20 H 0.394525 -0.026944 0.003790 0.008823 0.004740 -0.028584 7 8 9 10 11 12 1 C -0.022881 -0.021318 0.006528 0.007339 -0.000733 0.012716 2 C 0.006791 0.000701 -0.001949 0.002459 -0.000402 -0.001791 3 C -0.000395 0.002459 -0.001949 0.000701 -0.001791 -0.000402 4 C 0.005847 0.007339 0.006528 -0.021318 0.012716 -0.000733 5 C -0.032527 -0.052396 -0.118135 0.248117 -0.116063 0.006520 6 C 0.381570 0.248117 -0.118135 -0.052396 0.006520 -0.116063 7 H 0.490207 -0.013089 0.000611 0.005200 -0.000113 -0.001311 8 C -0.013089 4.378278 0.376107 -0.034598 0.001895 0.776487 9 O 0.000611 0.376107 7.771991 0.376107 -0.077866 -0.077866 10 C 0.005200 -0.034598 0.376107 4.378278 0.776487 0.001895 11 O -0.000113 0.001895 -0.077866 0.776487 7.697957 -0.000056 12 O -0.001311 0.776487 -0.077866 0.001895 -0.000056 7.697957 13 H -0.006659 0.005200 0.000611 -0.013089 -0.001311 -0.000113 14 C -0.005641 0.002672 -0.001286 0.002672 0.000560 0.000560 15 H -0.000487 0.000375 -0.000016 0.000375 -0.000012 -0.000012 16 H -0.000056 -0.000131 0.000021 -0.000131 0.000000 0.000000 17 H -0.000225 -0.000130 0.000086 -0.000612 0.001934 0.000003 18 H 0.000047 -0.000185 -0.000118 0.001750 0.000206 0.000011 19 H -0.000181 0.001750 -0.000118 -0.000185 0.000011 0.000206 20 H -0.003614 -0.000612 0.000086 -0.000130 0.000003 0.001934 13 14 15 16 17 18 1 C 0.005847 0.311156 -0.047532 -0.030434 0.008823 0.009182 2 C -0.000395 -0.064094 0.009319 -0.001352 0.003790 -0.046536 3 C 0.006791 -0.064094 0.009319 -0.001352 -0.026944 0.401521 4 C -0.022881 0.311156 -0.047532 -0.030434 0.394525 -0.037310 5 C 0.381570 -0.059642 0.002369 0.007470 -0.028584 0.003461 6 C -0.032527 -0.059642 0.002369 0.007470 0.004740 -0.002136 7 H -0.006659 -0.005641 -0.000487 -0.000056 -0.000225 0.000047 8 C 0.005200 0.002672 0.000375 -0.000131 -0.000130 -0.000185 9 O 0.000611 -0.001286 -0.000016 0.000021 0.000086 -0.000118 10 C -0.013089 0.002672 0.000375 -0.000131 -0.000612 0.001750 11 O -0.001311 0.000560 -0.000012 0.000000 0.001934 0.000206 12 O -0.000113 0.000560 -0.000012 0.000000 0.000003 0.000011 13 H 0.490207 -0.005641 -0.000487 -0.000056 -0.003614 -0.000181 14 C -0.005641 5.141185 0.418698 0.405785 -0.029278 0.005200 15 H -0.000487 0.418698 0.551526 -0.024960 -0.002836 -0.000153 16 H -0.000056 0.405785 -0.024960 0.526520 -0.002357 -0.000109 17 H -0.003614 -0.029278 -0.002836 -0.002357 0.538780 -0.001865 18 H -0.000181 0.005200 -0.000153 -0.000109 -0.001865 0.507272 19 H 0.000047 0.005200 -0.000153 -0.000109 -0.000206 -0.004212 20 H -0.000225 -0.029278 -0.002836 -0.002357 -0.000065 -0.000206 19 20 1 C -0.037310 0.394525 2 C 0.401521 -0.026944 3 C -0.046536 0.003790 4 C 0.009182 0.008823 5 C -0.002136 0.004740 6 C 0.003461 -0.028584 7 H -0.000181 -0.003614 8 C 0.001750 -0.000612 9 O -0.000118 0.000086 10 C -0.000185 -0.000130 11 O 0.000011 0.000003 12 O 0.000206 0.001934 13 H 0.000047 -0.000225 14 C 0.005200 -0.029278 15 H -0.000153 -0.002836 16 H -0.000109 -0.002357 17 H -0.000206 -0.000065 18 H -0.004212 -0.000206 19 H 0.507272 -0.001865 20 H -0.001865 0.538780 Mulliken charges: 1 1 C -0.036557 2 C -0.204391 3 C -0.204391 4 C -0.036557 5 C -0.211366 6 C -0.211366 7 H 0.196904 8 C 0.321080 9 O -0.141234 10 C 0.321080 11 O -0.299942 12 O -0.299942 13 H 0.196904 14 C -0.286252 15 H 0.132666 16 H 0.146571 17 H 0.144036 18 H 0.164361 19 H 0.164361 20 H 0.144036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107478 2 C -0.040030 3 C -0.040030 4 C 0.107478 5 C -0.014462 6 C -0.014462 8 C 0.321080 9 O -0.141234 10 C 0.321080 11 O -0.299942 12 O -0.299942 14 C -0.007014 Electronic spatial extent (au): = 1505.6030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5435 Y= 3.1702 Z= 0.0000 Tot= 4.7546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.5343 YY= -71.0931 ZZ= -78.6493 XY= 5.5294 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5580 YY= 0.9991 ZZ= -6.5571 XY= 5.5294 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8614 YYY= -10.4347 ZZZ= 0.0000 XYY= -7.1294 XXY= 0.7161 XXZ= 0.0000 XZZ= -11.1097 YZZ= 19.3993 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.6804 YYYY= -870.1275 ZZZZ= -768.1394 XXXY= 108.9170 XXXZ= 0.0000 YYYX= 102.4001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -207.5831 XXZZ= -180.6960 YYZZ= -274.0892 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 54.4720 N-N= 7.243398006276D+02 E-N=-2.786049993246D+03 KE= 5.697734346430D+02 Symmetry A' KE= 3.407032967728D+02 Symmetry A" KE= 2.290701378702D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016857862 -0.021948426 -0.006270010 2 6 -0.007176156 0.002134570 0.015778974 3 6 -0.003308110 0.002134570 0.017015570 4 6 0.017368718 -0.021948425 0.004672070 5 6 0.007451068 0.003711913 -0.017916022 6 6 0.004323886 0.003711913 -0.018915768 7 1 -0.001578144 -0.001064353 0.016964571 8 6 -0.041320149 -0.010231857 -0.012972618 9 8 -0.005867085 0.019242802 0.018352108 10 6 0.041182525 -0.010231853 0.013403108 11 8 -0.040459866 0.000150354 -0.023478941 12 8 0.046576518 0.000150358 0.004346192 13 1 -0.008555704 -0.001064353 0.014733877 14 6 0.004928225 -0.010033910 -0.015415374 15 1 -0.004301077 0.001501230 0.013453672 16 1 0.001474911 0.018261071 -0.004613489 17 1 -0.015904570 0.011321623 -0.003034823 18 1 -0.004475930 0.001440574 -0.014027686 19 1 0.011783324 0.001440574 -0.008829677 20 1 0.014715480 0.011321624 0.006754266 ------------------------------------------------------------------- Cartesian Forces: Max 0.046576518 RMS 0.015706906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045065219 RMS 0.007356160 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00481 0.00952 0.01008 0.01206 0.01579 Eigenvalues --- 0.01615 0.01650 0.01902 0.02841 0.02919 Eigenvalues --- 0.04024 0.04076 0.04280 0.04690 0.05056 Eigenvalues --- 0.05350 0.05371 0.05576 0.05829 0.06788 Eigenvalues --- 0.06985 0.07290 0.07487 0.09344 0.11370 Eigenvalues --- 0.12917 0.15942 0.15985 0.16197 0.19839 Eigenvalues --- 0.23497 0.23849 0.24128 0.24996 0.24996 Eigenvalues --- 0.25819 0.27856 0.28299 0.29767 0.30724 Eigenvalues --- 0.31137 0.31848 0.31907 0.31907 0.31954 Eigenvalues --- 0.32028 0.32028 0.33460 0.33460 0.46754 Eigenvalues --- 0.50117 0.51086 0.99199 0.99199 RFO step: Lambda=-1.79994115D-02 EMin= 4.80612184D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02589274 RMS(Int)= 0.00072980 Iteration 2 RMS(Cart)= 0.00067941 RMS(Int)= 0.00028162 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00028162 ClnCor: largest displacement from symmetrization is 9.06D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85583 0.00551 0.00000 0.01573 0.01570 2.87153 R2 2.91307 0.00284 0.00000 0.01039 0.01038 2.92345 R3 2.92443 -0.00060 0.00000 -0.00269 -0.00258 2.92185 R4 2.10793 -0.01904 0.00000 -0.05627 -0.05627 2.05165 R5 2.52587 -0.00470 0.00000 -0.00957 -0.00966 2.51621 R6 2.08251 -0.01467 0.00000 -0.04161 -0.04161 2.04090 R7 2.85583 0.00551 0.00000 0.01573 0.01570 2.87153 R8 2.08251 -0.01467 0.00000 -0.04161 -0.04161 2.04090 R9 2.91307 0.00284 0.00000 0.01039 0.01038 2.92345 R10 2.92443 -0.00060 0.00000 -0.00269 -0.00258 2.92185 R11 2.10793 -0.01904 0.00000 -0.05627 -0.05627 2.05165 R12 2.91086 -0.00197 0.00000 -0.00199 -0.00217 2.90868 R13 2.85463 -0.00019 0.00000 -0.00053 -0.00056 2.85407 R14 2.11015 -0.01682 0.00000 -0.04989 -0.04989 2.06026 R15 2.11015 -0.01682 0.00000 -0.04989 -0.04989 2.06026 R16 2.85463 -0.00019 0.00000 -0.00053 -0.00056 2.85407 R17 2.57976 0.00402 0.00000 0.00738 0.00748 2.58724 R18 2.28961 -0.04507 0.00000 -0.04462 -0.04462 2.24499 R19 2.57976 0.00402 0.00000 0.00738 0.00748 2.58724 R20 2.28961 -0.04507 0.00000 -0.04462 -0.04462 2.24499 R21 2.10928 -0.01414 0.00000 -0.04188 -0.04188 2.06740 R22 2.11122 -0.01882 0.00000 -0.05594 -0.05594 2.05528 A1 1.87987 -0.00142 0.00000 -0.01813 -0.01793 1.86193 A2 1.71981 0.00195 0.00000 0.02895 0.02848 1.74829 A3 2.01524 0.00090 0.00000 0.01171 0.01023 2.02547 A4 1.74979 -0.00183 0.00000 -0.02011 -0.02007 1.72971 A5 2.04170 -0.00171 0.00000 -0.02782 -0.02748 2.01422 A6 2.01394 0.00230 0.00000 0.02985 0.02926 2.04319 A7 1.88022 0.00025 0.00000 0.00012 0.00003 1.88025 A8 2.18490 -0.00060 0.00000 -0.00308 -0.00321 2.18169 A9 2.21735 0.00032 0.00000 0.00196 0.00183 2.21918 A10 1.88022 0.00025 0.00000 0.00012 0.00003 1.88025 A11 2.21735 0.00032 0.00000 0.00196 0.00183 2.21918 A12 2.18490 -0.00060 0.00000 -0.00308 -0.00321 2.18169 A13 1.87987 -0.00142 0.00000 -0.01813 -0.01793 1.86193 A14 1.71981 0.00195 0.00000 0.02895 0.02848 1.74829 A15 2.01524 0.00090 0.00000 0.01171 0.01023 2.02547 A16 1.74979 -0.00183 0.00000 -0.02011 -0.02007 1.72971 A17 2.04170 -0.00171 0.00000 -0.02782 -0.02748 2.01422 A18 2.01394 0.00230 0.00000 0.02985 0.02926 2.04319 A19 1.80539 0.00012 0.00000 -0.00039 -0.00046 1.80493 A20 2.02092 -0.00034 0.00000 -0.00902 -0.00886 2.01206 A21 1.95047 0.00011 0.00000 0.00450 0.00441 1.95488 A22 1.81609 -0.00091 0.00000 -0.00506 -0.00523 1.81086 A23 1.95457 0.00126 0.00000 0.01805 0.01796 1.97253 A24 1.91014 -0.00019 0.00000 -0.00675 -0.00672 1.90342 A25 1.80539 0.00012 0.00000 -0.00039 -0.00046 1.80493 A26 1.95047 0.00011 0.00000 0.00450 0.00441 1.95488 A27 2.02092 -0.00034 0.00000 -0.00902 -0.00886 2.01206 A28 1.95457 0.00126 0.00000 0.01805 0.01796 1.97253 A29 1.81609 -0.00091 0.00000 -0.00506 -0.00523 1.81086 A30 1.91014 -0.00019 0.00000 -0.00675 -0.00672 1.90342 A31 1.89577 0.00595 0.00000 0.02700 0.02664 1.92240 A32 2.20103 0.01123 0.00000 0.03943 0.03957 2.24060 A33 2.18627 -0.01718 0.00000 -0.06661 -0.06647 2.11980 A34 1.96862 -0.00965 0.00000 -0.02982 -0.03031 1.93831 A35 1.89577 0.00595 0.00000 0.02700 0.02664 1.92240 A36 2.20103 0.01123 0.00000 0.03943 0.03957 2.24060 A37 2.18627 -0.01718 0.00000 -0.06661 -0.06647 2.11980 A38 1.63438 0.00045 0.00000 0.00228 0.00191 1.63629 A39 1.98191 0.00079 0.00000 0.00397 0.00398 1.98589 A40 1.97632 -0.00158 0.00000 -0.01148 -0.01134 1.96497 A41 1.98191 0.00079 0.00000 0.00397 0.00398 1.98589 A42 1.97632 -0.00158 0.00000 -0.01148 -0.01134 1.96497 A43 1.90346 0.00096 0.00000 0.01058 0.01055 1.91401 D1 -1.20439 -0.00040 0.00000 -0.00882 -0.00875 -1.21314 D2 1.89922 -0.00123 0.00000 -0.03579 -0.03561 1.86360 D3 0.60560 -0.00199 0.00000 -0.02408 -0.02450 0.58110 D4 -2.57397 -0.00281 0.00000 -0.05105 -0.05137 -2.62534 D5 2.76083 0.00255 0.00000 0.03734 0.03738 2.79821 D6 -0.41874 0.00173 0.00000 0.01037 0.01051 -0.40823 D7 1.15385 0.00023 0.00000 0.00735 0.00728 1.16113 D8 -3.02353 0.00187 0.00000 0.03097 0.03084 -2.99269 D9 -0.82061 0.00141 0.00000 0.01790 0.01792 -0.80269 D10 -0.63482 -0.00084 0.00000 -0.01191 -0.01175 -0.64657 D11 1.47099 0.00080 0.00000 0.01171 0.01180 1.48279 D12 -2.60928 0.00034 0.00000 -0.00136 -0.00112 -2.61039 D13 -2.82566 -0.00137 0.00000 -0.01822 -0.01818 -2.84384 D14 -0.71985 0.00027 0.00000 0.00540 0.00537 -0.71448 D15 1.48307 -0.00019 0.00000 -0.00767 -0.00755 1.47552 D16 -0.91474 0.00352 0.00000 0.04364 0.04385 -0.87089 D17 -2.96871 0.00215 0.00000 0.03675 0.03711 -2.93160 D18 1.13126 0.00150 0.00000 0.02853 0.02884 1.16010 D19 1.00269 0.00211 0.00000 0.02739 0.02727 1.02996 D20 -1.05128 0.00075 0.00000 0.02050 0.02053 -1.03075 D21 3.04869 0.00010 0.00000 0.01227 0.01225 3.06095 D22 -3.07091 -0.00002 0.00000 -0.00469 -0.00520 -3.07611 D23 1.15830 -0.00138 0.00000 -0.01158 -0.01194 1.14636 D24 -1.02491 -0.00203 0.00000 -0.01981 -0.02022 -1.04513 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.10270 -0.00087 0.00000 -0.02776 -0.02775 3.07495 D27 -3.10270 0.00087 0.00000 0.02776 0.02775 -3.07495 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.20439 0.00040 0.00000 0.00882 0.00875 1.21314 D30 -0.60560 0.00199 0.00000 0.02408 0.02450 -0.58110 D31 -2.76083 -0.00255 0.00000 -0.03734 -0.03738 -2.79821 D32 -1.89922 0.00123 0.00000 0.03579 0.03561 -1.86360 D33 2.57397 0.00281 0.00000 0.05105 0.05137 2.62534 D34 0.41874 -0.00173 0.00000 -0.01037 -0.01051 0.40823 D35 -1.15385 -0.00023 0.00000 -0.00735 -0.00728 -1.16113 D36 0.82061 -0.00141 0.00000 -0.01790 -0.01792 0.80269 D37 3.02353 -0.00187 0.00000 -0.03097 -0.03084 2.99269 D38 0.63482 0.00084 0.00000 0.01191 0.01175 0.64657 D39 2.60928 -0.00034 0.00000 0.00136 0.00112 2.61039 D40 -1.47099 -0.00080 0.00000 -0.01171 -0.01180 -1.48279 D41 2.82566 0.00137 0.00000 0.01822 0.01818 2.84384 D42 -1.48307 0.00019 0.00000 0.00767 0.00755 -1.47552 D43 0.71985 -0.00027 0.00000 -0.00540 -0.00537 0.71448 D44 0.91474 -0.00352 0.00000 -0.04364 -0.04385 0.87089 D45 2.96871 -0.00215 0.00000 -0.03675 -0.03711 2.93160 D46 -1.13126 -0.00150 0.00000 -0.02853 -0.02884 -1.16010 D47 -1.00269 -0.00211 0.00000 -0.02739 -0.02727 -1.02996 D48 1.05128 -0.00075 0.00000 -0.02050 -0.02053 1.03075 D49 -3.04869 -0.00010 0.00000 -0.01227 -0.01225 -3.06095 D50 3.07091 0.00002 0.00000 0.00469 0.00520 3.07611 D51 -1.15830 0.00138 0.00000 0.01158 0.01194 -1.14636 D52 1.02491 0.00203 0.00000 0.01981 0.02022 1.04513 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10303 -0.00086 0.00000 -0.01445 -0.01447 -2.11750 D55 2.11877 -0.00072 0.00000 -0.01245 -0.01232 2.10646 D56 -2.11877 0.00072 0.00000 0.01245 0.01232 -2.10646 D57 2.06138 -0.00014 0.00000 -0.00200 -0.00216 2.05923 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10303 0.00086 0.00000 0.01445 0.01447 2.11750 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06138 0.00014 0.00000 0.00200 0.00216 -2.05923 D62 -2.10727 0.00089 0.00000 0.03558 0.03602 -2.07126 D63 1.01877 0.00045 0.00000 0.02196 0.02202 1.04080 D64 -0.13900 0.00030 0.00000 0.02765 0.02809 -0.11091 D65 2.98705 -0.00013 0.00000 0.01402 0.01410 3.00115 D66 1.95273 0.00118 0.00000 0.04264 0.04289 1.99562 D67 -1.20441 0.00074 0.00000 0.02902 0.02890 -1.17551 D68 2.10727 -0.00089 0.00000 -0.03558 -0.03602 2.07126 D69 -1.01877 -0.00045 0.00000 -0.02196 -0.02202 -1.04080 D70 0.13900 -0.00030 0.00000 -0.02765 -0.02809 0.11091 D71 -2.98705 0.00013 0.00000 -0.01402 -0.01410 -3.00115 D72 -1.95273 -0.00118 0.00000 -0.04264 -0.04289 -1.99562 D73 1.20441 -0.00074 0.00000 -0.02902 -0.02890 1.17551 D74 -0.24530 0.00231 0.00000 0.05478 0.05420 -0.19110 D75 2.88091 0.00219 0.00000 0.04246 0.04244 2.92335 D76 0.24530 -0.00231 0.00000 -0.05478 -0.05420 0.19110 D77 -2.88091 -0.00219 0.00000 -0.04246 -0.04244 -2.92335 Item Value Threshold Converged? Maximum Force 0.045065 0.000450 NO RMS Force 0.007356 0.000300 NO Maximum Displacement 0.107203 0.001800 NO RMS Displacement 0.026029 0.001200 NO Predicted change in Energy=-9.904452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000295 -0.025700 -0.000958 2 6 0 0.000480 0.011528 1.518135 3 6 0 1.268764 0.011528 1.923600 4 6 0 2.150143 -0.025700 0.686338 5 6 0 1.995997 1.347045 -0.010150 6 6 0 0.529887 1.347045 -0.478858 7 1 0 0.427020 1.471766 -1.557048 8 6 0 -0.069184 2.546903 0.215761 9 8 0 0.907888 3.251783 0.866099 10 6 0 2.081017 2.546903 0.903170 11 8 0 2.981649 2.878506 1.603344 12 8 0 -1.208960 2.878505 0.263626 13 1 0 2.705247 1.471766 -0.828710 14 6 0 1.265760 -0.877504 -0.253317 15 1 0 1.598902 -0.874701 -1.295377 16 1 0 1.155109 -1.902615 0.092796 17 1 0 3.172257 -0.358464 0.838880 18 1 0 1.628988 0.090929 2.938649 19 1 0 -0.881770 0.090929 2.135971 20 1 0 -0.920752 -0.358464 -0.469636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519549 0.000000 3 C 2.305281 1.331520 0.000000 4 C 2.257038 2.305281 1.519549 0.000000 5 C 2.422260 2.846287 2.460053 1.547025 0.000000 6 C 1.547025 2.460053 2.846287 2.422260 1.539210 7 H 2.201344 3.430887 3.867265 3.200678 2.206839 8 C 2.582650 2.851167 3.336906 3.430035 2.399097 9 O 3.509617 3.427505 3.427505 3.509617 2.362165 10 C 3.430035 3.336906 2.851167 2.582650 1.510311 11 O 4.460568 4.136930 3.355011 3.157010 2.433155 12 O 3.157010 3.355011 4.136930 4.460568 3.562594 13 H 3.200678 3.867265 3.430887 2.201344 1.090243 14 C 1.546175 2.351458 2.351458 1.546175 2.353933 15 H 2.225279 3.355027 3.355027 2.225279 2.597239 16 H 2.205719 2.651170 2.651170 2.205719 3.358271 17 H 3.298090 3.264728 2.221890 1.085687 2.239018 18 H 3.362668 2.162453 1.079996 2.314758 3.226133 19 H 2.314758 1.079996 2.162453 3.362668 3.803315 20 H 1.085687 2.221890 3.264728 3.298090 3.409885 6 7 8 9 10 6 C 0.000000 7 H 1.090243 0.000000 8 C 1.510311 2.131898 0.000000 9 O 2.362165 3.044887 1.369111 0.000000 10 C 2.399097 3.153459 2.257410 1.369111 0.000000 11 O 3.562594 4.300364 3.367927 2.232343 1.187999 12 O 2.433155 2.823155 1.187999 2.232343 3.367927 13 H 2.206839 2.391818 3.153459 3.044887 2.131898 14 C 2.353933 2.814653 3.705222 4.293272 3.705222 15 H 2.597239 2.635846 4.095537 4.709284 4.095537 16 H 3.358271 3.826036 4.616516 5.217944 4.616516 17 H 3.409885 4.077565 4.397314 4.261689 3.104205 18 H 3.803315 4.854146 4.041004 3.847915 3.221693 19 H 3.226133 4.154279 3.221693 3.847915 4.041004 20 H 2.239018 2.519662 3.104205 4.261689 4.397314 11 12 13 14 15 11 O 0.000000 12 O 4.399551 0.000000 13 H 2.823155 4.300364 0.000000 14 C 4.527591 4.527591 2.814653 0.000000 15 H 4.939751 4.939751 2.635846 1.094020 0.000000 16 H 5.336396 5.336396 3.826036 1.087608 1.783420 17 H 3.331472 5.477586 2.519662 2.257660 2.701296 18 H 3.373916 4.793775 4.154279 3.355361 4.342847 19 H 4.793775 3.373916 4.854146 3.355361 4.342847 20 H 5.477586 3.331472 4.077565 2.257660 2.701296 16 17 18 19 20 16 H 0.000000 17 H 2.647627 0.000000 18 H 3.506802 2.644363 0.000000 19 H 3.506802 4.280132 2.635944 0.000000 20 H 2.647627 4.297084 4.280132 2.644363 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136262 1.357696 -1.128519 2 6 0 1.301186 1.188501 -0.665760 3 6 0 1.301186 1.188501 0.665760 4 6 0 -0.136262 1.357696 1.128519 5 6 0 -0.875509 0.046979 0.769605 6 6 0 -0.875509 0.046979 -0.769605 7 1 0 -1.878399 0.013698 -1.195909 8 6 0 -0.144545 -1.224940 -1.128705 9 8 0 0.111666 -1.956272 0.000000 10 6 0 -0.144545 -1.224940 1.128705 11 8 0 0.216202 -1.591014 2.199776 12 8 0 0.216202 -1.591014 -2.199776 13 1 0 -1.878399 0.013698 1.195909 14 6 0 -0.681589 2.263080 0.000000 15 1 0 -1.771291 2.360188 0.000000 16 1 0 -0.226129 3.250727 0.000000 17 1 0 -0.271131 1.704223 2.148542 18 1 0 2.147505 1.031162 1.317972 19 1 0 2.147505 1.031162 -1.317972 20 1 0 -0.271131 1.704223 -2.148542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4714179 1.1797716 0.8453006 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 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 727.9127262388 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 4.45D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567488/Gau-25533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982932 0.000000 0.000000 0.183968 Ang= 21.20 deg. Initial guess 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") 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) = -573.419812281 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001104081 -0.007261671 0.001609246 2 6 0.000911233 -0.001603102 0.000313966 3 6 -0.000924372 -0.001603102 -0.000272868 4 6 -0.000034203 -0.007261671 0.001951281 5 6 -0.001897057 0.005874771 -0.004721759 6 6 0.004284336 0.005874771 -0.002745596 7 1 -0.001462581 -0.000393795 0.001111421 8 6 -0.012002126 -0.002573414 -0.003018722 9 8 -0.001294844 0.001676354 0.004050241 10 6 0.011527428 -0.002573413 0.004503569 11 8 -0.001239770 0.000290679 -0.003299931 12 8 0.002924143 0.000290679 -0.001968747 13 1 0.000546600 -0.000393795 0.001753747 14 6 -0.000210359 0.000750571 0.000657999 15 1 -0.000580334 0.001430416 0.001815273 16 1 -0.000222155 0.000099684 0.000694896 17 1 -0.000040321 0.002395949 -0.000551249 18 1 0.000564819 0.001292071 -0.000622463 19 1 -0.000098978 0.001292071 -0.000834677 20 1 0.000352623 0.002395949 -0.000425626 ------------------------------------------------------------------- Cartesian Forces: Max 0.012002126 RMS 0.003259708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006402069 RMS 0.001310547 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.73D-03 DEPred=-9.90D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3777D-01 Trust test= 9.83D-01 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00904 0.00968 0.01211 0.01514 Eigenvalues --- 0.01628 0.01633 0.01905 0.02913 0.02982 Eigenvalues --- 0.03893 0.04237 0.04300 0.04715 0.04753 Eigenvalues --- 0.05348 0.05357 0.05564 0.05808 0.06685 Eigenvalues --- 0.07144 0.07342 0.07574 0.09354 0.11505 Eigenvalues --- 0.13033 0.15848 0.15934 0.16188 0.19860 Eigenvalues --- 0.23546 0.23625 0.24083 0.24988 0.25860 Eigenvalues --- 0.26343 0.27704 0.27869 0.29780 0.30743 Eigenvalues --- 0.31135 0.31740 0.31907 0.31914 0.31968 Eigenvalues --- 0.32028 0.32673 0.33460 0.33899 0.46946 Eigenvalues --- 0.50103 0.51353 0.96926 0.99199 RFO step: Lambda=-2.02201841D-03 EMin= 4.82162241D-03 Quartic linear search produced a step of 0.07978. Iteration 1 RMS(Cart)= 0.01889241 RMS(Int)= 0.00059894 Iteration 2 RMS(Cart)= 0.00073938 RMS(Int)= 0.00013171 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00013171 ClnCor: largest displacement from symmetrization is 4.19D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87153 -0.00048 0.00125 -0.00187 -0.00061 2.87092 R2 2.92345 0.00448 0.00083 0.01661 0.01744 2.94089 R3 2.92185 -0.00153 -0.00021 -0.00543 -0.00565 2.91620 R4 2.05165 -0.00085 -0.00449 -0.00215 -0.00664 2.04501 R5 2.51621 0.00011 -0.00077 0.00026 -0.00050 2.51571 R6 2.04090 -0.00030 -0.00332 -0.00045 -0.00377 2.03713 R7 2.87153 -0.00048 0.00125 -0.00187 -0.00061 2.87092 R8 2.04090 -0.00030 -0.00332 -0.00045 -0.00377 2.03713 R9 2.92345 0.00448 0.00083 0.01661 0.01744 2.94089 R10 2.92185 -0.00153 -0.00021 -0.00543 -0.00565 2.91620 R11 2.05165 -0.00085 -0.00449 -0.00215 -0.00664 2.04501 R12 2.90868 0.00129 -0.00017 -0.00018 -0.00038 2.90831 R13 2.85407 -0.00025 -0.00004 -0.00182 -0.00187 2.85220 R14 2.06026 -0.00100 -0.00398 -0.00275 -0.00673 2.05353 R15 2.06026 -0.00100 -0.00398 -0.00275 -0.00673 2.05353 R16 2.85407 -0.00025 -0.00004 -0.00182 -0.00187 2.85220 R17 2.58724 0.00640 0.00060 0.01519 0.01580 2.60304 R18 2.24499 -0.00281 -0.00356 -0.00265 -0.00621 2.23879 R19 2.58724 0.00640 0.00060 0.01519 0.01580 2.60304 R20 2.24499 -0.00281 -0.00356 -0.00265 -0.00621 2.23879 R21 2.06740 -0.00191 -0.00334 -0.00589 -0.00923 2.05817 R22 2.05528 0.00016 -0.00446 0.00121 -0.00325 2.05203 A1 1.86193 -0.00018 -0.00143 -0.00423 -0.00567 1.85626 A2 1.74829 -0.00062 0.00227 -0.00312 -0.00085 1.74744 A3 2.02547 0.00069 0.00082 0.00616 0.00659 2.03207 A4 1.72971 0.00063 -0.00160 0.00561 0.00400 1.73371 A5 2.01422 -0.00122 -0.00219 -0.01760 -0.01973 1.99449 A6 2.04319 0.00073 0.00233 0.01411 0.01639 2.05958 A7 1.88025 0.00005 0.00000 0.00001 -0.00001 1.88024 A8 2.18169 -0.00080 -0.00026 -0.00604 -0.00674 2.17496 A9 2.21918 0.00072 0.00015 0.00343 0.00310 2.22228 A10 1.88025 0.00005 0.00000 0.00001 -0.00001 1.88024 A11 2.21918 0.00072 0.00015 0.00343 0.00310 2.22228 A12 2.18169 -0.00080 -0.00026 -0.00604 -0.00674 2.17496 A13 1.86193 -0.00018 -0.00143 -0.00423 -0.00567 1.85626 A14 1.74829 -0.00062 0.00227 -0.00312 -0.00085 1.74744 A15 2.02547 0.00069 0.00082 0.00616 0.00659 2.03207 A16 1.72971 0.00063 -0.00160 0.00561 0.00400 1.73371 A17 2.01422 -0.00122 -0.00219 -0.01760 -0.01973 1.99449 A18 2.04319 0.00073 0.00233 0.01411 0.01639 2.05958 A19 1.80493 -0.00057 -0.00004 -0.00147 -0.00151 1.80342 A20 2.01206 -0.00144 -0.00071 -0.01074 -0.01138 2.00068 A21 1.95488 0.00057 0.00035 -0.00293 -0.00266 1.95222 A22 1.81086 0.00210 -0.00042 0.00900 0.00848 1.81934 A23 1.97253 -0.00007 0.00143 0.01029 0.01174 1.98427 A24 1.90342 -0.00047 -0.00054 -0.00245 -0.00309 1.90033 A25 1.80493 -0.00057 -0.00004 -0.00147 -0.00151 1.80342 A26 1.95488 0.00057 0.00035 -0.00293 -0.00266 1.95222 A27 2.01206 -0.00144 -0.00071 -0.01074 -0.01138 2.00068 A28 1.97253 -0.00007 0.00143 0.01029 0.01174 1.98427 A29 1.81086 0.00210 -0.00042 0.00900 0.00848 1.81934 A30 1.90342 -0.00047 -0.00054 -0.00245 -0.00309 1.90033 A31 1.92240 -0.00278 0.00213 -0.01185 -0.01029 1.91212 A32 2.24060 0.00123 0.00316 0.00499 0.00805 2.24865 A33 2.11980 0.00155 -0.00530 0.00795 0.00255 2.12235 A34 1.93831 0.00153 -0.00242 0.01624 0.01339 1.95170 A35 1.92240 -0.00278 0.00213 -0.01185 -0.01029 1.91212 A36 2.24060 0.00123 0.00316 0.00499 0.00805 2.24865 A37 2.11980 0.00155 -0.00530 0.00795 0.00255 2.12235 A38 1.63629 0.00117 0.00015 0.00356 0.00367 1.63996 A39 1.98589 -0.00093 0.00032 -0.00754 -0.00722 1.97867 A40 1.96497 -0.00011 -0.00091 0.00024 -0.00065 1.96432 A41 1.98589 -0.00093 0.00032 -0.00754 -0.00722 1.97867 A42 1.96497 -0.00011 -0.00091 0.00024 -0.00065 1.96432 A43 1.91401 0.00084 0.00084 0.00942 0.01027 1.92428 D1 -1.21314 -0.00071 -0.00070 -0.00358 -0.00428 -1.21742 D2 1.86360 -0.00114 -0.00284 -0.04423 -0.04699 1.81662 D3 0.58110 -0.00029 -0.00195 0.00029 -0.00171 0.57939 D4 -2.62534 -0.00072 -0.00410 -0.04036 -0.04441 -2.66975 D5 2.79821 0.00058 0.00298 0.01941 0.02247 2.82068 D6 -0.40823 0.00014 0.00084 -0.02124 -0.02024 -0.42847 D7 1.16113 0.00026 0.00058 0.00227 0.00285 1.16398 D8 -2.99269 0.00012 0.00246 0.01217 0.01461 -2.97808 D9 -0.80269 -0.00124 0.00143 -0.00272 -0.00121 -0.80390 D10 -0.64657 0.00074 -0.00094 0.00466 0.00373 -0.64284 D11 1.48279 0.00060 0.00094 0.01457 0.01549 1.49828 D12 -2.61039 -0.00076 -0.00009 -0.00032 -0.00033 -2.61072 D13 -2.84384 0.00006 -0.00145 -0.00713 -0.00849 -2.85233 D14 -0.71448 -0.00008 0.00043 0.00277 0.00327 -0.71121 D15 1.47552 -0.00144 -0.00060 -0.01212 -0.01255 1.46298 D16 -0.87089 -0.00019 0.00350 -0.00278 0.00075 -0.87014 D17 -2.93160 0.00052 0.00296 0.00621 0.00921 -2.92239 D18 1.16010 0.00023 0.00230 -0.00067 0.00167 1.16176 D19 1.02996 -0.00037 0.00218 -0.00654 -0.00438 1.02559 D20 -1.03075 0.00035 0.00164 0.00246 0.00408 -1.02667 D21 3.06095 0.00006 0.00098 -0.00442 -0.00346 3.05749 D22 -3.07611 -0.00103 -0.00042 -0.01668 -0.01713 -3.09324 D23 1.14636 -0.00031 -0.00095 -0.00769 -0.00867 1.13769 D24 -1.04513 -0.00060 -0.00161 -0.01457 -0.01621 -1.06134 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.07495 -0.00052 -0.00221 -0.04224 -0.04468 3.03026 D27 -3.07495 0.00052 0.00221 0.04224 0.04468 -3.03026 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.21314 0.00071 0.00070 0.00358 0.00428 1.21742 D30 -0.58110 0.00029 0.00195 -0.00029 0.00171 -0.57939 D31 -2.79821 -0.00058 -0.00298 -0.01941 -0.02247 -2.82068 D32 -1.86360 0.00114 0.00284 0.04423 0.04699 -1.81662 D33 2.62534 0.00072 0.00410 0.04036 0.04441 2.66975 D34 0.40823 -0.00014 -0.00084 0.02124 0.02024 0.42847 D35 -1.16113 -0.00026 -0.00058 -0.00227 -0.00285 -1.16398 D36 0.80269 0.00124 -0.00143 0.00272 0.00121 0.80390 D37 2.99269 -0.00012 -0.00246 -0.01217 -0.01461 2.97808 D38 0.64657 -0.00074 0.00094 -0.00466 -0.00373 0.64284 D39 2.61039 0.00076 0.00009 0.00032 0.00033 2.61072 D40 -1.48279 -0.00060 -0.00094 -0.01457 -0.01549 -1.49828 D41 2.84384 -0.00006 0.00145 0.00713 0.00849 2.85233 D42 -1.47552 0.00144 0.00060 0.01212 0.01255 -1.46298 D43 0.71448 0.00008 -0.00043 -0.00277 -0.00327 0.71121 D44 0.87089 0.00019 -0.00350 0.00278 -0.00075 0.87014 D45 2.93160 -0.00052 -0.00296 -0.00621 -0.00921 2.92239 D46 -1.16010 -0.00023 -0.00230 0.00067 -0.00167 -1.16176 D47 -1.02996 0.00037 -0.00218 0.00654 0.00438 -1.02559 D48 1.03075 -0.00035 -0.00164 -0.00246 -0.00408 1.02667 D49 -3.06095 -0.00006 -0.00098 0.00442 0.00346 -3.05749 D50 3.07611 0.00103 0.00042 0.01668 0.01713 3.09324 D51 -1.14636 0.00031 0.00095 0.00769 0.00867 -1.13769 D52 1.04513 0.00060 0.00161 0.01457 0.01621 1.06134 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11750 -0.00029 -0.00115 -0.00104 -0.00214 -2.11964 D55 2.10646 -0.00097 -0.00098 -0.00878 -0.00974 2.09672 D56 -2.10646 0.00097 0.00098 0.00878 0.00974 -2.09672 D57 2.05923 0.00068 -0.00017 0.00774 0.00760 2.06683 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11750 0.00029 0.00115 0.00104 0.00214 2.11964 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05923 -0.00068 0.00017 -0.00774 -0.00760 -2.06683 D62 -2.07126 0.00061 0.00287 0.03108 0.03399 -2.03727 D63 1.04080 0.00074 0.00176 0.07387 0.07569 1.11649 D64 -0.11091 0.00054 0.00224 0.02990 0.03208 -0.07883 D65 3.00115 0.00067 0.00112 0.07268 0.07378 3.07493 D66 1.99562 0.00137 0.00342 0.04562 0.04895 2.04457 D67 -1.17551 0.00150 0.00231 0.08840 0.09065 -1.08486 D68 2.07126 -0.00061 -0.00287 -0.03108 -0.03399 2.03727 D69 -1.04080 -0.00074 -0.00176 -0.07387 -0.07569 -1.11649 D70 0.11091 -0.00054 -0.00224 -0.02990 -0.03208 0.07883 D71 -3.00115 -0.00067 -0.00112 -0.07268 -0.07378 -3.07493 D72 -1.99562 -0.00137 -0.00342 -0.04562 -0.04895 -2.04457 D73 1.17551 -0.00150 -0.00231 -0.08840 -0.09065 1.08486 D74 -0.19110 0.00082 0.00432 0.05008 0.05450 -0.13661 D75 2.92335 0.00094 0.00339 0.08937 0.09277 3.01611 D76 0.19110 -0.00082 -0.00432 -0.05008 -0.05450 0.13661 D77 -2.92335 -0.00094 -0.00339 -0.08937 -0.09277 -3.01611 Item Value Threshold Converged? Maximum Force 0.006402 0.000450 NO RMS Force 0.001311 0.000300 NO Maximum Displacement 0.109195 0.001800 NO RMS Displacement 0.018786 0.001200 NO Predicted change in Energy=-1.166001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001310 -0.037248 -0.003326 2 6 0 0.001501 0.002819 1.515372 3 6 0 1.269535 0.002819 1.920757 4 6 0 2.150690 -0.037248 0.683821 5 6 0 1.995741 1.347302 -0.009677 6 6 0 0.529821 1.347302 -0.478325 7 1 0 0.414328 1.478090 -1.550908 8 6 0 -0.085510 2.531253 0.227138 9 8 0 0.889414 3.210587 0.923882 10 6 0 2.087715 2.531253 0.921908 11 8 0 3.008423 2.894642 1.572902 12 8 0 -1.213110 2.894642 0.223298 13 1 0 2.712023 1.478090 -0.816345 14 6 0 1.265453 -0.886573 -0.252357 15 1 0 1.597085 -0.873763 -1.289695 16 1 0 1.154644 -1.909675 0.094252 17 1 0 3.176555 -0.347758 0.833092 18 1 0 1.633646 0.121605 2.928427 19 1 0 -0.879634 0.121605 2.124943 20 1 0 -0.920895 -0.347758 -0.476844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519227 0.000000 3 C 2.304799 1.331257 0.000000 4 C 2.256548 2.304799 1.519227 0.000000 5 C 2.427916 2.847878 2.462029 1.556254 0.000000 6 C 1.556254 2.462029 2.847878 2.427916 1.539010 7 H 2.204958 3.427670 3.867849 3.210173 2.212095 8 C 2.580281 2.839031 3.331286 3.436036 2.406123 9 O 3.492403 3.380536 3.380536 3.492403 2.359517 10 C 3.436036 3.331286 2.839031 2.580281 1.509321 11 O 4.485890 4.172233 3.392252 3.181533 2.433997 12 O 3.181533 3.392252 4.172233 4.485890 3.570051 13 H 3.210173 3.867849 3.427670 2.204958 1.086682 14 C 1.543187 2.348075 2.348075 1.543187 2.362713 15 H 2.213821 3.344053 3.344053 2.213821 2.594322 16 H 2.201292 2.647065 2.647065 2.201292 3.365435 17 H 3.298211 3.266401 2.223206 1.082172 2.231100 18 H 3.359305 2.162112 1.078001 2.308858 3.204045 19 H 2.308858 1.078001 2.162112 3.359305 3.785065 20 H 1.082172 2.223206 3.266401 3.298211 3.405619 6 7 8 9 10 6 C 0.000000 7 H 1.086682 0.000000 8 C 1.509321 2.126132 0.000000 9 O 2.359517 3.058077 1.377470 0.000000 10 C 2.406123 3.166101 2.281581 1.377470 0.000000 11 O 3.570051 4.300481 3.393457 2.238582 1.184714 12 O 2.433997 2.793381 1.184714 2.238582 3.393457 13 H 2.212095 2.412257 3.166101 3.058077 2.126132 14 C 2.362713 2.828830 3.706285 4.279213 3.706285 15 H 2.594322 2.645442 4.089749 4.699217 4.089749 16 H 3.365435 3.838173 4.612752 5.193815 4.612752 17 H 3.405619 4.080082 4.392829 4.230966 3.079312 18 H 3.785065 4.836447 4.007350 3.756845 3.168390 19 H 3.204045 4.126289 3.168390 3.756845 4.007350 20 H 2.231100 2.504027 3.079312 4.230966 4.392829 11 12 13 14 15 11 O 0.000000 12 O 4.432017 0.000000 13 H 2.793381 4.300481 0.000000 14 C 4.546109 4.546109 2.828830 0.000000 15 H 4.938342 4.938342 2.645442 1.089135 0.000000 16 H 5.357646 5.357646 3.838173 1.085889 1.784426 17 H 3.329976 5.491280 2.504027 2.262926 2.697709 18 H 3.378934 4.807439 4.126289 3.356989 4.334126 19 H 4.807439 3.378934 4.836447 3.356989 4.334126 20 H 5.491280 3.329976 4.080082 2.262926 2.697709 16 17 18 19 20 16 H 0.000000 17 H 2.659623 0.000000 18 H 3.519672 2.644106 0.000000 19 H 3.519672 4.282738 2.638591 0.000000 20 H 2.659623 4.301747 4.282738 2.644106 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134738 1.364446 -1.128274 2 6 0 1.301600 1.188537 -0.665629 3 6 0 1.301600 1.188537 0.665629 4 6 0 -0.134738 1.364446 1.128274 5 6 0 -0.875591 0.043708 0.769505 6 6 0 -0.875591 0.043708 -0.769505 7 1 0 -1.869993 0.006260 -1.206128 8 6 0 -0.131393 -1.215803 -1.140791 9 8 0 0.169881 -1.926615 0.000000 10 6 0 -0.131393 -1.215803 1.140791 11 8 0 0.172642 -1.609525 2.216008 12 8 0 0.172642 -1.609525 -2.216008 13 1 0 -1.869993 0.006260 1.206128 14 6 0 -0.674268 2.268510 0.000000 15 1 0 -1.759707 2.358164 0.000000 16 1 0 -0.215785 3.252861 0.000000 17 1 0 -0.274992 1.689584 2.150873 18 1 0 2.135607 0.990449 1.319295 19 1 0 2.135607 0.990449 -1.319295 20 1 0 -0.274992 1.689584 -2.150873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4614976 1.1816203 0.8410631 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 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 727.3468661262 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 4.43D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567488/Gau-25533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000733 Ang= 0.08 deg. Initial guess 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") 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) = -573.421105951 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001387500 -0.002787843 0.002583555 2 6 0.000928707 -0.000052763 -0.001192230 3 6 -0.000064859 -0.000052763 -0.001509869 4 6 -0.002628904 -0.002787843 0.001299529 5 6 -0.003844387 0.001816300 -0.000789434 6 6 0.003589374 0.001816301 0.001587106 7 1 -0.000976333 -0.000435373 -0.001068963 8 6 0.001280406 0.000773783 -0.003636849 9 8 -0.001520847 -0.000840570 0.004757174 10 6 0.001066794 0.000773783 -0.003705140 11 8 0.000885840 0.000186096 0.001018001 12 8 -0.001312100 0.000186096 0.000315329 13 1 0.001415373 -0.000435373 -0.000304346 14 6 -0.000188250 0.002194742 0.000588843 15 1 0.000358189 0.000259283 -0.001120406 16 1 -0.000159644 -0.001049557 0.000499362 17 1 0.001550249 -0.000067133 -0.000086396 18 1 0.000502613 0.000284984 0.001116521 19 1 -0.001057096 0.000284984 0.000617889 20 1 -0.001212628 -0.000067134 -0.000969675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004757174 RMS 0.001610384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172991 RMS 0.000584484 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-03 DEPred=-1.17D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 8.4853D-01 9.1609D-01 Trust test= 1.11D+00 RLast= 3.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00478 0.00784 0.00964 0.01162 0.01432 Eigenvalues --- 0.01635 0.01655 0.01924 0.02961 0.02995 Eigenvalues --- 0.03870 0.04328 0.04329 0.04466 0.04790 Eigenvalues --- 0.05322 0.05361 0.05515 0.05796 0.06668 Eigenvalues --- 0.07204 0.07415 0.07625 0.09321 0.11619 Eigenvalues --- 0.13038 0.15652 0.15841 0.16196 0.19865 Eigenvalues --- 0.23463 0.23511 0.24135 0.24998 0.25837 Eigenvalues --- 0.26579 0.27718 0.27869 0.29845 0.30728 Eigenvalues --- 0.31168 0.31893 0.31907 0.31968 0.32028 Eigenvalues --- 0.32051 0.33042 0.33460 0.36499 0.46233 Eigenvalues --- 0.50208 0.51324 0.99199 0.99597 RFO step: Lambda=-1.28262401D-03 EMin= 4.78428577D-03 Quartic linear search produced a step of 0.26853. Iteration 1 RMS(Cart)= 0.02358851 RMS(Int)= 0.00168313 Iteration 2 RMS(Cart)= 0.00130653 RMS(Int)= 0.00064444 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00064442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064442 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87092 -0.00057 -0.00016 -0.00177 -0.00197 2.86895 R2 2.94089 0.00217 0.00468 0.01541 0.02004 2.96094 R3 2.91620 -0.00086 -0.00152 -0.00619 -0.00745 2.90876 R4 2.04501 0.00148 -0.00178 0.00098 -0.00081 2.04420 R5 2.51571 -0.00004 -0.00013 -0.00085 -0.00111 2.51460 R6 2.03713 0.00125 -0.00101 0.00148 0.00047 2.03759 R7 2.87092 -0.00057 -0.00016 -0.00177 -0.00197 2.86895 R8 2.03713 0.00125 -0.00101 0.00148 0.00047 2.03759 R9 2.94089 0.00217 0.00468 0.01541 0.02004 2.96094 R10 2.91620 -0.00086 -0.00152 -0.00619 -0.00745 2.90876 R11 2.04501 0.00148 -0.00178 0.00098 -0.00081 2.04420 R12 2.90831 -0.00189 -0.00010 -0.00882 -0.00911 2.89920 R13 2.85220 0.00013 -0.00050 -0.00045 -0.00094 2.85127 R14 2.05353 0.00111 -0.00181 -0.00013 -0.00194 2.05159 R15 2.05353 0.00111 -0.00181 -0.00013 -0.00194 2.05159 R16 2.85220 0.00013 -0.00050 -0.00045 -0.00094 2.85127 R17 2.60304 0.00097 0.00424 0.00825 0.01245 2.61549 R18 2.23879 0.00130 -0.00167 -0.00238 -0.00405 2.23474 R19 2.60304 0.00097 0.00424 0.00825 0.01245 2.61549 R20 2.23879 0.00130 -0.00167 -0.00238 -0.00405 2.23474 R21 2.05817 0.00116 -0.00248 -0.00034 -0.00282 2.05535 R22 2.05203 0.00118 -0.00087 0.00092 0.00005 2.05208 A1 1.85626 -0.00008 -0.00152 -0.00402 -0.00549 1.85078 A2 1.74744 0.00026 -0.00023 0.00607 0.00581 1.75325 A3 2.03207 0.00007 0.00177 0.00479 0.00615 2.03822 A4 1.73371 -0.00006 0.00107 -0.00150 -0.00057 1.73314 A5 1.99449 -0.00019 -0.00530 -0.01214 -0.01734 1.97715 A6 2.05958 0.00003 0.00440 0.00715 0.01162 2.07120 A7 1.88024 -0.00014 0.00000 -0.00125 -0.00119 1.87905 A8 2.17496 -0.00003 -0.00181 -0.00268 -0.00484 2.17011 A9 2.22228 0.00016 0.00083 0.00196 0.00238 2.22466 A10 1.88024 -0.00014 0.00000 -0.00125 -0.00119 1.87905 A11 2.22228 0.00016 0.00083 0.00196 0.00238 2.22466 A12 2.17496 -0.00003 -0.00181 -0.00268 -0.00484 2.17011 A13 1.85626 -0.00008 -0.00152 -0.00402 -0.00549 1.85078 A14 1.74744 0.00026 -0.00023 0.00607 0.00581 1.75325 A15 2.03207 0.00007 0.00177 0.00479 0.00615 2.03822 A16 1.73371 -0.00006 0.00107 -0.00150 -0.00057 1.73314 A17 1.99449 -0.00019 -0.00530 -0.01214 -0.01734 1.97715 A18 2.05958 0.00003 0.00440 0.00715 0.01162 2.07120 A19 1.80342 -0.00004 -0.00041 -0.00123 -0.00155 1.80187 A20 2.00068 -0.00032 -0.00306 -0.00893 -0.01144 1.98924 A21 1.95222 -0.00018 -0.00071 -0.00715 -0.00814 1.94408 A22 1.81934 0.00037 0.00228 0.00560 0.00690 1.82624 A23 1.98427 0.00016 0.00315 0.01288 0.01627 2.00054 A24 1.90033 0.00005 -0.00083 0.00024 -0.00058 1.89975 A25 1.80342 -0.00004 -0.00041 -0.00123 -0.00155 1.80187 A26 1.95222 -0.00018 -0.00071 -0.00715 -0.00814 1.94408 A27 2.00068 -0.00032 -0.00306 -0.00893 -0.01144 1.98924 A28 1.98427 0.00016 0.00315 0.01288 0.01627 2.00054 A29 1.81934 0.00037 0.00228 0.00560 0.00690 1.82624 A30 1.90033 0.00005 -0.00083 0.00024 -0.00058 1.89975 A31 1.91212 0.00023 -0.00276 0.00229 -0.00466 1.90746 A32 2.24865 -0.00010 0.00216 0.00276 0.00448 2.25313 A33 2.12235 -0.00012 0.00068 -0.00382 -0.00354 2.11881 A34 1.95170 -0.00097 0.00360 0.00566 0.00541 1.95711 A35 1.91212 0.00023 -0.00276 0.00229 -0.00466 1.90746 A36 2.24865 -0.00010 0.00216 0.00276 0.00448 2.25313 A37 2.12235 -0.00012 0.00068 -0.00382 -0.00354 2.11881 A38 1.63996 0.00006 0.00099 0.00015 0.00105 1.64101 A39 1.97867 -0.00002 -0.00194 -0.00270 -0.00458 1.97409 A40 1.96432 -0.00008 -0.00017 -0.00094 -0.00113 1.96319 A41 1.97867 -0.00002 -0.00194 -0.00270 -0.00458 1.97409 A42 1.96432 -0.00008 -0.00017 -0.00094 -0.00113 1.96319 A43 1.92428 0.00012 0.00276 0.00589 0.00865 1.93292 D1 -1.21742 -0.00015 -0.00115 -0.00374 -0.00471 -1.22213 D2 1.81662 -0.00017 -0.01262 -0.02200 -0.03446 1.78216 D3 0.57939 -0.00015 -0.00046 -0.00428 -0.00474 0.57466 D4 -2.66975 -0.00017 -0.01193 -0.02254 -0.03449 -2.70424 D5 2.82068 0.00013 0.00603 0.01255 0.01878 2.83946 D6 -0.42847 0.00010 -0.00543 -0.00572 -0.01097 -0.43943 D7 1.16398 0.00020 0.00077 0.00345 0.00406 1.16804 D8 -2.97808 0.00028 0.00392 0.01435 0.01828 -2.95981 D9 -0.80390 -0.00006 -0.00032 0.00155 0.00190 -0.80200 D10 -0.64284 -0.00003 0.00100 -0.00156 -0.00064 -0.64348 D11 1.49828 0.00004 0.00416 0.00933 0.01358 1.51186 D12 -2.61072 -0.00029 -0.00009 -0.00347 -0.00280 -2.61352 D13 -2.85233 0.00008 -0.00228 -0.00272 -0.00514 -2.85747 D14 -0.71121 0.00015 0.00088 0.00817 0.00908 -0.70212 D15 1.46298 -0.00018 -0.00337 -0.00463 -0.00729 1.45569 D16 -0.87014 0.00018 0.00020 0.00718 0.00746 -0.86268 D17 -2.92239 0.00018 0.00247 0.01098 0.01346 -2.90893 D18 1.16176 0.00010 0.00045 0.00594 0.00639 1.16815 D19 1.02559 0.00014 -0.00117 0.00404 0.00295 1.02854 D20 -1.02667 0.00014 0.00110 0.00784 0.00896 -1.01771 D21 3.05749 0.00005 -0.00093 0.00280 0.00188 3.05937 D22 -3.09324 -0.00014 -0.00460 -0.00842 -0.01296 -3.10619 D23 1.13769 -0.00013 -0.00233 -0.00463 -0.00695 1.13074 D24 -1.06134 -0.00022 -0.00435 -0.00967 -0.01403 -1.07536 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.03026 -0.00005 -0.01200 -0.01928 -0.03154 2.99872 D27 -3.03026 0.00005 0.01200 0.01928 0.03154 -2.99872 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.21742 0.00015 0.00115 0.00374 0.00471 1.22213 D30 -0.57939 0.00015 0.00046 0.00428 0.00474 -0.57466 D31 -2.82068 -0.00013 -0.00603 -0.01255 -0.01878 -2.83946 D32 -1.81662 0.00017 0.01262 0.02200 0.03446 -1.78216 D33 2.66975 0.00017 0.01193 0.02254 0.03449 2.70424 D34 0.42847 -0.00010 0.00543 0.00572 0.01097 0.43943 D35 -1.16398 -0.00020 -0.00077 -0.00345 -0.00406 -1.16804 D36 0.80390 0.00006 0.00032 -0.00155 -0.00190 0.80200 D37 2.97808 -0.00028 -0.00392 -0.01435 -0.01828 2.95981 D38 0.64284 0.00003 -0.00100 0.00156 0.00064 0.64348 D39 2.61072 0.00029 0.00009 0.00347 0.00280 2.61352 D40 -1.49828 -0.00004 -0.00416 -0.00933 -0.01358 -1.51186 D41 2.85233 -0.00008 0.00228 0.00272 0.00514 2.85747 D42 -1.46298 0.00018 0.00337 0.00463 0.00729 -1.45569 D43 0.71121 -0.00015 -0.00088 -0.00817 -0.00908 0.70212 D44 0.87014 -0.00018 -0.00020 -0.00718 -0.00746 0.86268 D45 2.92239 -0.00018 -0.00247 -0.01098 -0.01346 2.90893 D46 -1.16176 -0.00010 -0.00045 -0.00594 -0.00639 -1.16815 D47 -1.02559 -0.00014 0.00117 -0.00404 -0.00295 -1.02854 D48 1.02667 -0.00014 -0.00110 -0.00784 -0.00896 1.01771 D49 -3.05749 -0.00005 0.00093 -0.00280 -0.00188 -3.05937 D50 3.09324 0.00014 0.00460 0.00842 0.01296 3.10619 D51 -1.13769 0.00013 0.00233 0.00463 0.00695 -1.13074 D52 1.06134 0.00022 0.00435 0.00967 0.01403 1.07536 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11964 0.00016 -0.00057 0.00251 0.00206 -2.11758 D55 2.09672 -0.00022 -0.00262 -0.00812 -0.01053 2.08619 D56 -2.09672 0.00022 0.00262 0.00812 0.01053 -2.08619 D57 2.06683 0.00038 0.00204 0.01063 0.01259 2.07942 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11964 -0.00016 0.00057 -0.00251 -0.00206 2.11758 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06683 -0.00038 -0.00204 -0.01063 -0.01259 -2.07942 D62 -2.03727 0.00081 0.00913 0.08518 0.09448 -1.94278 D63 1.11649 -0.00048 0.02033 -0.03195 -0.01149 1.10500 D64 -0.07883 0.00082 0.00861 0.08295 0.09144 0.01261 D65 3.07493 -0.00046 0.01981 -0.03419 -0.01454 3.06039 D66 2.04457 0.00124 0.01314 0.10131 0.11422 2.15880 D67 -1.08486 -0.00004 0.02434 -0.01583 0.00825 -1.07661 D68 2.03727 -0.00081 -0.00913 -0.08518 -0.09448 1.94278 D69 -1.11649 0.00048 -0.02033 0.03195 0.01149 -1.10500 D70 0.07883 -0.00082 -0.00861 -0.08295 -0.09144 -0.01261 D71 -3.07493 0.00046 -0.01981 0.03419 0.01454 -3.06039 D72 -2.04457 -0.00124 -0.01314 -0.10131 -0.11422 -2.15880 D73 1.08486 0.00004 -0.02434 0.01583 -0.00825 1.07661 D74 -0.13661 0.00154 0.01463 0.14397 0.15847 0.02186 D75 3.01611 0.00037 0.02491 0.03680 0.06207 3.07818 D76 0.13661 -0.00154 -0.01463 -0.14397 -0.15847 -0.02186 D77 -3.01611 -0.00037 -0.02491 -0.03680 -0.06207 -3.07818 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.170970 0.001800 NO RMS Displacement 0.023518 0.001200 NO Predicted change in Energy=-7.755415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004401 -0.042479 -0.005345 2 6 0 0.002967 0.014943 1.511752 3 6 0 1.270441 0.014943 1.916957 4 6 0 2.149343 -0.042479 0.680383 5 6 0 1.997672 1.349075 -0.023627 6 6 0 0.536341 1.349075 -0.490807 7 1 0 0.403683 1.472130 -1.561279 8 6 0 -0.090005 2.525552 0.216402 9 8 0 0.860490 3.138287 1.014356 10 6 0 2.097606 2.525552 0.915771 11 8 0 3.013458 2.876681 1.576378 12 8 0 -1.219227 2.876681 0.223209 13 1 0 2.726710 1.472130 -0.818618 14 6 0 1.265193 -0.890461 -0.251543 15 1 0 1.596347 -0.872159 -1.287387 16 1 0 1.153267 -1.912280 0.098559 17 1 0 3.179722 -0.336935 0.827983 18 1 0 1.638862 0.170334 2.918325 19 1 0 -0.878023 0.170334 2.113689 20 1 0 -0.920511 -0.336935 -0.482843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518184 0.000000 3 C 2.302477 1.330670 0.000000 4 C 2.251887 2.302477 1.518184 0.000000 5 C 2.431025 2.848884 2.464678 1.566861 0.000000 6 C 1.566861 2.464678 2.848884 2.431025 1.534191 7 H 2.207803 3.424541 3.869469 3.219691 2.218178 8 C 2.579315 2.826612 3.323532 3.438712 2.408341 9 O 3.448180 3.276893 3.276893 3.448180 2.360481 10 C 3.438712 3.323532 2.826612 2.579315 1.508825 11 O 4.480822 4.154128 3.368033 3.173483 2.434218 12 O 3.173483 3.368033 4.154128 4.480822 3.569726 13 H 3.219691 3.869469 3.424541 2.207803 1.085656 14 C 1.539247 2.349931 2.349931 1.539247 2.367275 15 H 2.205968 3.340807 3.340807 2.205968 2.586896 16 H 2.197008 2.652261 2.652261 2.197008 3.371110 17 H 3.296028 3.268506 2.225991 1.081745 2.228253 18 H 3.356277 2.163041 1.078248 2.305269 3.189554 19 H 2.305269 1.078248 2.163041 3.356277 3.771891 20 H 1.081745 2.225991 3.268506 3.296028 3.401367 6 7 8 9 10 6 C 0.000000 7 H 1.085656 0.000000 8 C 1.508825 2.124517 0.000000 9 O 2.360481 3.101394 1.384058 0.000000 10 C 2.408341 3.180384 2.296684 1.384058 0.000000 11 O 3.569726 4.316084 3.406510 2.240441 1.182573 12 O 2.434218 2.791235 1.182573 2.240441 3.406510 13 H 2.218178 2.438852 3.180384 3.101394 2.124517 14 C 2.367275 2.835391 3.704683 4.242298 3.704683 15 H 2.586896 2.644457 4.080393 4.682220 4.080393 16 H 3.371110 3.843327 4.610202 5.141267 4.610202 17 H 3.401367 4.085056 4.388506 4.182193 3.061457 18 H 3.771891 4.825680 3.979500 3.611053 3.125335 19 H 3.189554 4.104001 3.125335 3.611053 3.979500 20 H 2.228253 2.487816 3.061457 4.182193 4.388506 11 12 13 14 15 11 O 0.000000 12 O 4.443725 0.000000 13 H 2.791235 4.316084 0.000000 14 C 4.537520 4.537520 2.835391 0.000000 15 H 4.925765 4.925765 2.644457 1.087645 0.000000 16 H 5.345878 5.345878 3.843327 1.085915 1.788581 17 H 3.303796 5.481225 2.487816 2.266537 2.695984 18 H 3.318832 4.770392 4.104001 3.363477 4.333200 19 H 4.770392 3.318832 4.825680 3.363477 4.333200 20 H 5.481225 3.303796 4.085056 2.266537 2.695984 16 17 18 19 20 16 H 0.000000 17 H 2.668388 0.000000 18 H 3.538950 2.645960 0.000000 19 H 3.538950 4.286684 2.642376 0.000000 20 H 2.668388 4.304669 4.286684 2.645960 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121917 1.363708 -1.125944 2 6 0 1.308677 1.148950 -0.665335 3 6 0 1.308677 1.148950 0.665335 4 6 0 -0.121917 1.363708 1.125944 5 6 0 -0.894376 0.048569 0.767096 6 6 0 -0.894376 0.048569 -0.767096 7 1 0 -1.881193 0.033067 -1.219426 8 6 0 -0.163516 -1.215174 -1.148342 9 8 0 0.237456 -1.875590 0.000000 10 6 0 -0.163516 -1.215174 1.148342 11 8 0 0.146436 -1.602425 2.221862 12 8 0 0.146436 -1.602425 -2.221862 13 1 0 -1.881193 0.033067 1.219426 14 6 0 -0.644158 2.274091 0.000000 15 1 0 -1.727156 2.374526 0.000000 16 1 0 -0.167329 3.249718 0.000000 17 1 0 -0.261937 1.675298 2.152335 18 1 0 2.128327 0.902679 1.321188 19 1 0 2.128327 0.902679 -1.321188 20 1 0 -0.261937 1.675298 -2.152335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4528072 1.1962062 0.8482128 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 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 728.2593001469 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 4.29D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567488/Gau-25533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 0.004643 Ang= 0.53 deg. Initial guess 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") 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) = -573.420941646 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000494204 0.002045243 0.002496483 2 6 0.000026504 -0.000032857 -0.001736203 3 6 0.000985585 -0.000032857 -0.001429589 4 6 -0.001850765 0.002045243 0.001746807 5 6 -0.000606329 0.002465609 -0.002549230 6 6 0.001972694 0.002465609 -0.001724728 7 1 0.000301859 -0.001178267 -0.001975968 8 6 0.006584028 -0.006549689 0.010360215 9 8 0.001489835 0.002294569 -0.004660171 10 6 -0.011372958 -0.006549690 0.004619449 11 8 0.005099987 0.003481198 -0.000439986 12 8 -0.003898929 0.003481197 -0.003316898 13 1 0.000900385 -0.001178267 -0.001784622 14 6 -0.000185318 0.002411743 0.000579670 15 1 0.000606264 -0.000696661 -0.001896381 16 1 -0.000039136 -0.001110936 0.000122415 17 1 0.001439512 -0.001269564 0.000171945 18 1 0.000055280 -0.000411029 0.001181489 19 1 -0.000730411 -0.000411029 0.000930307 20 1 -0.001272292 -0.001269564 -0.000695006 ------------------------------------------------------------------- Cartesian Forces: Max 0.011372958 RMS 0.003107706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004732503 RMS 0.001041822 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.64D-04 DEPred=-7.76D-04 R=-2.12D-01 Trust test=-2.12D-01 RLast= 3.67D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55684. Iteration 1 RMS(Cart)= 0.01307383 RMS(Int)= 0.00050593 Iteration 2 RMS(Cart)= 0.00040595 RMS(Int)= 0.00015291 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00015291 ClnCor: largest displacement from symmetrization is 8.07D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86895 -0.00060 0.00110 0.00000 0.00111 2.87006 R2 2.96094 -0.00016 -0.01116 0.00000 -0.01115 2.94979 R3 2.90876 0.00012 0.00415 0.00000 0.00408 2.91284 R4 2.04420 0.00174 0.00045 0.00000 0.00045 2.04465 R5 2.51460 0.00068 0.00062 0.00000 0.00065 2.51525 R6 2.03759 0.00107 -0.00026 0.00000 -0.00026 2.03733 R7 2.86895 -0.00060 0.00110 0.00000 0.00111 2.87006 R8 2.03759 0.00107 -0.00026 0.00000 -0.00026 2.03733 R9 2.96094 -0.00016 -0.01116 0.00000 -0.01115 2.94979 R10 2.90876 0.00012 0.00415 0.00000 0.00408 2.91284 R11 2.04420 0.00174 0.00045 0.00000 0.00045 2.04465 R12 2.89920 -0.00253 0.00507 0.00000 0.00512 2.90432 R13 2.85127 -0.00002 0.00052 0.00000 0.00052 2.85178 R14 2.05159 0.00178 0.00108 0.00000 0.00108 2.05267 R15 2.05159 0.00178 0.00108 0.00000 0.00108 2.05267 R16 2.85127 -0.00002 0.00052 0.00000 0.00052 2.85178 R17 2.61549 -0.00268 -0.00693 0.00000 -0.00692 2.60857 R18 2.23474 0.00473 0.00225 0.00000 0.00225 2.23699 R19 2.61549 -0.00268 -0.00693 0.00000 -0.00692 2.60857 R20 2.23474 0.00473 0.00225 0.00000 0.00225 2.23699 R21 2.05535 0.00196 0.00157 0.00000 0.00157 2.05692 R22 2.05208 0.00110 -0.00003 0.00000 -0.00003 2.05205 A1 1.85078 0.00058 0.00305 0.00000 0.00304 1.85382 A2 1.75325 0.00007 -0.00323 0.00000 -0.00322 1.75003 A3 2.03822 -0.00026 -0.00343 0.00000 -0.00334 2.03487 A4 1.73314 -0.00086 0.00032 0.00000 0.00035 1.73350 A5 1.97715 0.00051 0.00965 0.00000 0.00963 1.98678 A6 2.07120 -0.00010 -0.00647 0.00000 -0.00649 2.06471 A7 1.87905 -0.00005 0.00066 0.00000 0.00064 1.87969 A8 2.17011 0.00041 0.00270 0.00000 0.00276 2.17287 A9 2.22466 -0.00035 -0.00132 0.00000 -0.00125 2.22341 A10 1.87905 -0.00005 0.00066 0.00000 0.00064 1.87969 A11 2.22466 -0.00035 -0.00132 0.00000 -0.00125 2.22341 A12 2.17011 0.00041 0.00270 0.00000 0.00276 2.17287 A13 1.85078 0.00058 0.00305 0.00000 0.00304 1.85382 A14 1.75325 0.00007 -0.00323 0.00000 -0.00322 1.75003 A15 2.03822 -0.00026 -0.00343 0.00000 -0.00334 2.03487 A16 1.73314 -0.00086 0.00032 0.00000 0.00035 1.73350 A17 1.97715 0.00051 0.00965 0.00000 0.00963 1.98678 A18 2.07120 -0.00010 -0.00647 0.00000 -0.00649 2.06471 A19 1.80187 0.00046 0.00086 0.00000 0.00084 1.80271 A20 1.98924 -0.00023 0.00637 0.00000 0.00624 1.99548 A21 1.94408 -0.00035 0.00453 0.00000 0.00459 1.94867 A22 1.82624 -0.00070 -0.00384 0.00000 -0.00361 1.82263 A23 2.00054 -0.00024 -0.00906 0.00000 -0.00912 1.99143 A24 1.89975 0.00098 0.00032 0.00000 0.00031 1.90006 A25 1.80187 0.00046 0.00086 0.00000 0.00084 1.80271 A26 1.94408 -0.00035 0.00453 0.00000 0.00459 1.94867 A27 1.98924 -0.00023 0.00637 0.00000 0.00624 1.99548 A28 2.00054 -0.00024 -0.00906 0.00000 -0.00912 1.99143 A29 1.82624 -0.00070 -0.00384 0.00000 -0.00361 1.82263 A30 1.89975 0.00098 0.00032 0.00000 0.00031 1.90006 A31 1.90746 0.00139 0.00259 0.00000 0.00359 1.91105 A32 2.25313 -0.00093 -0.00249 0.00000 -0.00240 2.25074 A33 2.11881 -0.00020 0.00197 0.00000 0.00206 2.12088 A34 1.95711 -0.00134 -0.00301 0.00000 -0.00210 1.95501 A35 1.90746 0.00139 0.00259 0.00000 0.00359 1.91105 A36 2.25313 -0.00093 -0.00249 0.00000 -0.00240 2.25074 A37 2.11881 -0.00020 0.00197 0.00000 0.00206 2.12088 A38 1.64101 -0.00005 -0.00058 0.00000 -0.00056 1.64044 A39 1.97409 0.00031 0.00255 0.00000 0.00254 1.97663 A40 1.96319 -0.00011 0.00063 0.00000 0.00064 1.96382 A41 1.97409 0.00031 0.00255 0.00000 0.00254 1.97663 A42 1.96319 -0.00011 0.00063 0.00000 0.00064 1.96382 A43 1.93292 -0.00029 -0.00481 0.00000 -0.00481 1.92811 D1 -1.22213 0.00076 0.00262 0.00000 0.00258 -1.21955 D2 1.78216 0.00084 0.01919 0.00000 0.01915 1.80131 D3 0.57466 0.00001 0.00264 0.00000 0.00264 0.57730 D4 -2.70424 0.00009 0.01920 0.00000 0.01921 -2.68503 D5 2.83946 -0.00023 -0.01046 0.00000 -0.01051 2.82896 D6 -0.43943 -0.00015 0.00611 0.00000 0.00607 -0.43336 D7 1.16804 -0.00036 -0.00226 0.00000 -0.00222 1.16582 D8 -2.95981 -0.00055 -0.01018 0.00000 -0.01018 -2.96998 D9 -0.80200 0.00030 -0.00106 0.00000 -0.00122 -0.80322 D10 -0.64348 -0.00028 0.00036 0.00000 0.00038 -0.64311 D11 1.51186 -0.00047 -0.00756 0.00000 -0.00758 1.50428 D12 -2.61352 0.00037 0.00156 0.00000 0.00138 -2.61214 D13 -2.85747 0.00013 0.00286 0.00000 0.00290 -2.85457 D14 -0.70212 -0.00006 -0.00506 0.00000 -0.00506 -0.70719 D15 1.45569 0.00079 0.00406 0.00000 0.00390 1.45958 D16 -0.86268 -0.00001 -0.00415 0.00000 -0.00417 -0.86685 D17 -2.90893 -0.00042 -0.00750 0.00000 -0.00750 -2.91643 D18 1.16815 -0.00019 -0.00356 0.00000 -0.00356 1.16459 D19 1.02854 0.00040 -0.00164 0.00000 -0.00166 1.02688 D20 -1.01771 -0.00001 -0.00499 0.00000 -0.00500 -1.02271 D21 3.05937 0.00022 -0.00105 0.00000 -0.00105 3.05832 D22 -3.10619 0.00034 0.00722 0.00000 0.00720 -3.09899 D23 1.13074 -0.00007 0.00387 0.00000 0.00387 1.13461 D24 -1.07536 0.00016 0.00781 0.00000 0.00781 -1.06755 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.99872 0.00016 0.01756 0.00000 0.01761 3.01633 D27 -2.99872 -0.00016 -0.01756 0.00000 -0.01761 -3.01633 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.22213 -0.00076 -0.00262 0.00000 -0.00258 1.21955 D30 -0.57466 -0.00001 -0.00264 0.00000 -0.00264 -0.57730 D31 -2.83946 0.00023 0.01046 0.00000 0.01051 -2.82896 D32 -1.78216 -0.00084 -0.01919 0.00000 -0.01915 -1.80131 D33 2.70424 -0.00009 -0.01920 0.00000 -0.01921 2.68503 D34 0.43943 0.00015 -0.00611 0.00000 -0.00607 0.43336 D35 -1.16804 0.00036 0.00226 0.00000 0.00222 -1.16582 D36 0.80200 -0.00030 0.00106 0.00000 0.00122 0.80322 D37 2.95981 0.00055 0.01018 0.00000 0.01018 2.96998 D38 0.64348 0.00028 -0.00036 0.00000 -0.00038 0.64311 D39 2.61352 -0.00037 -0.00156 0.00000 -0.00138 2.61214 D40 -1.51186 0.00047 0.00756 0.00000 0.00758 -1.50428 D41 2.85747 -0.00013 -0.00286 0.00000 -0.00290 2.85457 D42 -1.45569 -0.00079 -0.00406 0.00000 -0.00390 -1.45958 D43 0.70212 0.00006 0.00506 0.00000 0.00506 0.70719 D44 0.86268 0.00001 0.00415 0.00000 0.00417 0.86685 D45 2.90893 0.00042 0.00750 0.00000 0.00750 2.91643 D46 -1.16815 0.00019 0.00356 0.00000 0.00356 -1.16459 D47 -1.02854 -0.00040 0.00164 0.00000 0.00166 -1.02688 D48 1.01771 0.00001 0.00499 0.00000 0.00500 1.02271 D49 -3.05937 -0.00022 0.00105 0.00000 0.00105 -3.05832 D50 3.10619 -0.00034 -0.00722 0.00000 -0.00720 3.09899 D51 -1.13074 0.00007 -0.00387 0.00000 -0.00387 -1.13461 D52 1.07536 -0.00016 -0.00781 0.00000 -0.00781 1.06755 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11758 0.00025 -0.00115 0.00000 -0.00118 -2.11875 D55 2.08619 -0.00035 0.00586 0.00000 0.00581 2.09200 D56 -2.08619 0.00035 -0.00586 0.00000 -0.00581 -2.09200 D57 2.07942 0.00060 -0.00701 0.00000 -0.00699 2.07244 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11758 -0.00025 0.00115 0.00000 0.00118 2.11875 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07942 -0.00060 0.00701 0.00000 0.00699 -2.07244 D62 -1.94278 -0.00121 -0.05261 0.00000 -0.05266 -1.99545 D63 1.10500 0.00208 0.00640 0.00000 0.00638 1.11137 D64 0.01261 -0.00117 -0.05092 0.00000 -0.05091 -0.03829 D65 3.06039 0.00212 0.00809 0.00000 0.00814 3.06853 D66 2.15880 -0.00133 -0.06360 0.00000 -0.06356 2.09523 D67 -1.07661 0.00195 -0.00459 0.00000 -0.00452 -1.08113 D68 1.94278 0.00121 0.05261 0.00000 0.05266 1.99545 D69 -1.10500 -0.00208 -0.00640 0.00000 -0.00638 -1.11137 D70 -0.01261 0.00117 0.05092 0.00000 0.05091 0.03829 D71 -3.06039 -0.00212 -0.00809 0.00000 -0.00814 -3.06853 D72 -2.15880 0.00133 0.06360 0.00000 0.06356 -2.09523 D73 1.07661 -0.00195 0.00459 0.00000 0.00452 1.08113 D74 0.02186 -0.00205 -0.08824 0.00000 -0.08823 -0.06636 D75 3.07818 0.00088 -0.03456 0.00000 -0.03466 3.04352 D76 -0.02186 0.00205 0.08824 0.00000 0.08823 0.06636 D77 -3.07818 -0.00088 0.03456 0.00000 0.03466 -3.04352 Item Value Threshold Converged? Maximum Force 0.004733 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.093562 0.001800 NO RMS Displacement 0.013092 0.001200 NO Predicted change in Energy=-2.936125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002713 -0.039634 -0.004275 2 6 0 0.002150 0.008196 1.513741 3 6 0 1.269952 0.008197 1.919052 4 6 0 2.150098 -0.039634 0.682234 5 6 0 1.996631 1.348034 -0.015927 6 6 0 0.532722 1.348034 -0.483932 7 1 0 0.409675 1.475403 -1.555625 8 6 0 -0.087821 2.528575 0.222207 9 8 0 0.876319 3.180046 0.964845 10 6 0 2.092459 2.528575 0.919232 11 8 0 3.011127 2.886421 1.574438 12 8 0 -1.216203 2.886420 0.222980 13 1 0 2.718549 1.475404 -0.817489 14 6 0 1.265336 -0.888370 -0.251992 15 1 0 1.596758 -0.873163 -1.288672 16 1 0 1.154020 -1.910891 0.096202 17 1 0 3.177992 -0.343056 0.830743 18 1 0 1.635986 0.143243 2.924091 19 1 0 -0.879025 0.143243 2.120053 20 1 0 -0.920703 -0.343056 -0.479591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518770 0.000000 3 C 2.303773 1.331014 0.000000 4 C 2.254452 2.303773 1.518770 0.000000 5 C 2.429293 2.848333 2.463203 1.560962 0.000000 6 C 1.560962 2.463203 2.848333 2.429293 1.536899 7 H 2.206273 3.426336 3.868611 3.214408 2.214796 8 C 2.579765 2.833454 3.327933 3.437383 2.407348 9 O 3.474007 3.335579 3.335579 3.474007 2.360780 10 C 3.437383 3.327933 2.833454 2.579765 1.509100 11 O 4.483825 4.164348 3.381512 3.177923 2.434152 12 O 3.177923 3.381512 4.164348 4.483825 3.570156 13 H 3.214408 3.868611 3.426336 2.206273 1.086227 14 C 1.541406 2.348890 2.348890 1.541406 2.364745 15 H 2.210299 3.342617 3.342617 2.210299 2.591041 16 H 2.199365 2.649362 2.649362 2.199365 3.367961 17 H 3.297228 3.267390 2.224502 1.081983 2.229854 18 H 3.358028 2.162578 1.078110 2.307310 3.197700 19 H 2.307310 1.078110 2.162578 3.358028 3.779329 20 H 1.081983 2.224502 3.267390 3.297228 3.403764 6 7 8 9 10 6 C 0.000000 7 H 1.086227 0.000000 8 C 1.509100 2.125407 0.000000 9 O 2.360780 3.078365 1.380396 0.000000 10 C 2.407348 3.172672 2.288987 1.380396 0.000000 11 O 3.570156 4.307646 3.400009 2.239470 1.183765 12 O 2.434152 2.792469 1.183765 2.239470 3.400009 13 H 2.214796 2.423993 3.172672 3.078365 2.125407 14 C 2.364745 2.831791 3.705592 4.264275 3.705592 15 H 2.591041 2.645032 4.085631 4.693173 4.085631 16 H 3.367961 3.840517 4.611605 5.171973 4.611605 17 H 3.403764 4.082294 4.391140 4.210455 3.071234 18 H 3.779329 4.831805 3.995184 3.692954 3.149228 19 H 3.197700 4.116553 3.149228 3.692954 3.995184 20 H 2.229854 2.496908 3.071234 4.210455 4.391140 11 12 13 14 15 11 O 0.000000 12 O 4.438103 0.000000 13 H 2.792469 4.307646 0.000000 14 C 4.542321 4.542321 2.831791 0.000000 15 H 4.932779 4.932779 2.645032 1.088475 0.000000 16 H 5.352404 5.352404 3.840517 1.085900 1.786274 17 H 3.318199 5.487061 2.496908 2.264494 2.696893 18 H 3.352253 4.791242 4.116553 3.359927 4.333819 19 H 4.791242 3.352253 4.831805 3.359927 4.333819 20 H 5.487061 3.318199 4.082294 2.264494 2.696893 16 17 18 19 20 16 H 0.000000 17 H 2.663479 0.000000 18 H 3.528273 2.645066 0.000000 19 H 3.528273 4.284646 2.640408 0.000000 20 H 2.663479 4.303054 4.284646 2.645066 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129007 1.364259 -1.127226 2 6 0 1.304902 1.170920 -0.665507 3 6 0 1.304902 1.170920 0.665507 4 6 0 -0.129007 1.364259 1.127226 5 6 0 -0.883993 0.045973 0.768449 6 6 0 -0.883993 0.045973 -0.768449 7 1 0 -1.875151 0.018362 -1.211997 8 6 0 -0.145802 -1.215393 -1.144494 9 8 0 0.200206 -1.905252 0.000000 10 6 0 -0.145802 -1.215393 1.144494 11 8 0 0.160721 -1.606123 2.219051 12 8 0 0.160721 -1.606123 -2.219051 13 1 0 -1.875151 0.018362 1.211997 14 6 0 -0.660740 2.271207 0.000000 15 1 0 -1.745100 2.365774 0.000000 16 1 0 -0.193987 3.251677 0.000000 17 1 0 -0.269103 1.683427 2.151527 18 1 0 2.132830 0.951308 1.320204 19 1 0 2.132830 0.951308 -1.320204 20 1 0 -0.269103 1.683427 -2.151527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4573747 1.1879920 0.8440459 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 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 727.7094923873 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 4.38D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567488/Gau-25533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002093 Ang= 0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002547 Ang= -0.29 deg. Initial guess 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") 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -573.421410037 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000995105 -0.000614664 0.002509412 2 6 0.000544594 -0.000032254 -0.001422979 3 6 0.000381876 -0.000032254 -0.001475000 4 6 -0.002266271 -0.000614664 0.001466765 5 6 -0.002448781 0.002114137 -0.001531945 6 6 0.002883323 0.002114137 0.000172704 7 1 -0.000409577 -0.000767026 -0.001466834 8 6 0.003816412 -0.002267344 0.002697826 9 8 -0.000159338 0.000141503 0.000498405 10 6 -0.004673649 -0.002267344 -0.000016407 11 8 0.002742714 0.001599054 0.000315275 12 8 -0.002416953 0.001599054 -0.001334247 13 1 0.001184531 -0.000767026 -0.000957205 14 6 -0.000185507 0.002286342 0.000580263 15 1 0.000467090 -0.000165271 -0.001461047 16 1 -0.000106744 -0.001077618 0.000333895 17 1 0.001494824 -0.000600569 0.000032962 18 1 0.000303804 -0.000023810 0.001143369 19 1 -0.000910732 -0.000023810 0.000755087 20 1 -0.001236722 -0.000600570 -0.000840301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004673649 RMS 0.001545380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002781538 RMS 0.000597446 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00722 0.00964 0.01264 0.01631 Eigenvalues --- 0.01634 0.01931 0.02970 0.03002 0.03846 Eigenvalues --- 0.03852 0.04336 0.04394 0.04475 0.04814 Eigenvalues --- 0.05300 0.05358 0.05500 0.05819 0.06656 Eigenvalues --- 0.07284 0.07458 0.07564 0.09346 0.11846 Eigenvalues --- 0.13033 0.15579 0.15828 0.16189 0.19859 Eigenvalues --- 0.23490 0.23629 0.24145 0.24984 0.25725 Eigenvalues --- 0.25837 0.27551 0.27869 0.29881 0.30717 Eigenvalues --- 0.31146 0.31890 0.31907 0.31964 0.31989 Eigenvalues --- 0.32028 0.32592 0.33460 0.33853 0.47023 Eigenvalues --- 0.50270 0.51313 0.97607 0.99199 RFO step: Lambda=-4.87219371D-04 EMin= 4.77469768D-03 Quartic linear search produced a step of 0.02180. Iteration 1 RMS(Cart)= 0.01168037 RMS(Int)= 0.00028354 Iteration 2 RMS(Cart)= 0.00037882 RMS(Int)= 0.00006993 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006993 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87006 -0.00058 -0.00002 -0.00261 -0.00263 2.86743 R2 2.94979 0.00110 0.00019 0.00969 0.00987 2.95966 R3 2.91284 -0.00043 -0.00007 -0.00405 -0.00409 2.90875 R4 2.04465 0.00159 -0.00001 0.00542 0.00542 2.05007 R5 2.51525 0.00025 -0.00001 -0.00026 -0.00026 2.51499 R6 2.03733 0.00117 0.00000 0.00411 0.00412 2.04145 R7 2.87006 -0.00058 -0.00002 -0.00261 -0.00263 2.86743 R8 2.03733 0.00117 0.00000 0.00411 0.00412 2.04145 R9 2.94979 0.00110 0.00019 0.00969 0.00987 2.95966 R10 2.91284 -0.00043 -0.00007 -0.00405 -0.00409 2.90875 R11 2.04465 0.00159 -0.00001 0.00542 0.00542 2.05007 R12 2.90432 -0.00227 -0.00009 -0.01059 -0.01072 2.89359 R13 2.85178 -0.00001 -0.00001 -0.00004 -0.00004 2.85174 R14 2.05267 0.00141 -0.00002 0.00443 0.00441 2.05708 R15 2.05267 0.00141 -0.00002 0.00443 0.00441 2.05708 R16 2.85178 -0.00001 -0.00001 -0.00004 -0.00004 2.85174 R17 2.60857 -0.00078 0.00012 0.00095 0.00106 2.60963 R18 2.23699 0.00278 -0.00004 0.00189 0.00185 2.23884 R19 2.60857 -0.00078 0.00012 0.00095 0.00106 2.60963 R20 2.23699 0.00278 -0.00004 0.00189 0.00185 2.23884 R21 2.05692 0.00151 -0.00003 0.00487 0.00484 2.06176 R22 2.05205 0.00115 0.00000 0.00383 0.00383 2.05588 A1 1.85382 0.00019 -0.00005 0.00067 0.00063 1.85445 A2 1.75003 0.00018 0.00006 0.00519 0.00523 1.75526 A3 2.03487 -0.00008 0.00006 0.00257 0.00262 2.03749 A4 1.73350 -0.00042 0.00000 -0.00495 -0.00498 1.72851 A5 1.98678 0.00013 -0.00017 -0.00398 -0.00414 1.98264 A6 2.06471 -0.00003 0.00011 0.00036 0.00046 2.06517 A7 1.87969 -0.00010 -0.00001 -0.00087 -0.00088 1.87882 A8 2.17287 0.00017 -0.00005 0.00028 0.00024 2.17311 A9 2.22341 -0.00007 0.00002 0.00047 0.00049 2.22390 A10 1.87969 -0.00010 -0.00001 -0.00087 -0.00088 1.87882 A11 2.22341 -0.00007 0.00002 0.00047 0.00049 2.22390 A12 2.17287 0.00017 -0.00005 0.00028 0.00024 2.17311 A13 1.85382 0.00019 -0.00005 0.00067 0.00063 1.85445 A14 1.75003 0.00018 0.00006 0.00519 0.00523 1.75526 A15 2.03487 -0.00008 0.00006 0.00257 0.00262 2.03749 A16 1.73350 -0.00042 0.00000 -0.00495 -0.00498 1.72851 A17 1.98678 0.00013 -0.00017 -0.00398 -0.00414 1.98264 A18 2.06471 -0.00003 0.00011 0.00036 0.00046 2.06517 A19 1.80271 0.00020 -0.00002 -0.00008 -0.00008 1.80263 A20 1.99548 -0.00029 -0.00011 -0.00683 -0.00687 1.98861 A21 1.94867 -0.00026 -0.00008 -0.00750 -0.00757 1.94110 A22 1.82263 -0.00012 0.00007 0.00086 0.00081 1.82345 A23 1.99143 -0.00001 0.00016 0.00694 0.00707 1.99850 A24 1.90006 0.00047 -0.00001 0.00690 0.00686 1.90692 A25 1.80271 0.00020 -0.00002 -0.00008 -0.00008 1.80263 A26 1.94867 -0.00026 -0.00008 -0.00750 -0.00757 1.94110 A27 1.99548 -0.00029 -0.00011 -0.00683 -0.00687 1.98861 A28 1.99143 -0.00001 0.00016 0.00694 0.00707 1.99850 A29 1.82263 -0.00012 0.00007 0.00086 0.00081 1.82345 A30 1.90006 0.00047 -0.00001 0.00690 0.00686 1.90692 A31 1.91105 0.00069 -0.00002 0.00343 0.00305 1.91410 A32 2.25074 -0.00054 0.00005 -0.00068 -0.00056 2.25018 A33 2.12088 -0.00012 -0.00003 -0.00211 -0.00206 2.11881 A34 1.95501 -0.00114 0.00007 -0.00510 -0.00548 1.94953 A35 1.91105 0.00069 -0.00002 0.00343 0.00305 1.91410 A36 2.25074 -0.00054 0.00005 -0.00068 -0.00056 2.25018 A37 2.12088 -0.00012 -0.00003 -0.00211 -0.00206 2.11881 A38 1.64044 -0.00001 0.00001 -0.00034 -0.00034 1.64010 A39 1.97663 0.00013 -0.00004 0.00058 0.00054 1.97716 A40 1.96382 -0.00009 -0.00001 -0.00110 -0.00111 1.96271 A41 1.97663 0.00013 -0.00004 0.00058 0.00054 1.97716 A42 1.96382 -0.00009 -0.00001 -0.00110 -0.00111 1.96271 A43 1.92811 -0.00006 0.00008 0.00111 0.00119 1.92930 D1 -1.21955 0.00027 -0.00005 -0.00017 -0.00018 -1.21974 D2 1.80131 0.00028 -0.00033 -0.00112 -0.00143 1.79988 D3 0.57730 -0.00007 -0.00005 -0.00353 -0.00359 0.57371 D4 -2.68503 -0.00006 -0.00033 -0.00448 -0.00483 -2.68986 D5 2.82896 -0.00002 0.00018 0.00268 0.00287 2.83183 D6 -0.43336 0.00000 -0.00011 0.00173 0.00163 -0.43173 D7 1.16582 -0.00004 0.00004 0.00074 0.00077 1.16659 D8 -2.96998 -0.00008 0.00018 0.00500 0.00514 -2.96485 D9 -0.80322 0.00011 0.00001 0.00283 0.00291 -0.80031 D10 -0.64311 -0.00015 -0.00001 -0.00328 -0.00328 -0.64639 D11 1.50428 -0.00018 0.00013 0.00097 0.00109 1.50537 D12 -2.61214 0.00001 -0.00003 -0.00120 -0.00114 -2.61328 D13 -2.85457 0.00010 -0.00005 0.00173 0.00167 -2.85290 D14 -0.70719 0.00006 0.00009 0.00598 0.00604 -0.70115 D15 1.45958 0.00026 -0.00007 0.00381 0.00380 1.46339 D16 -0.86685 0.00010 0.00007 0.00628 0.00636 -0.86049 D17 -2.91643 -0.00008 0.00013 0.00563 0.00577 -2.91066 D18 1.16459 -0.00003 0.00006 0.00456 0.00463 1.16922 D19 1.02688 0.00024 0.00003 0.00697 0.00700 1.03387 D20 -1.02271 0.00006 0.00009 0.00633 0.00641 -1.01630 D21 3.05832 0.00011 0.00002 0.00526 0.00527 3.06358 D22 -3.09899 0.00008 -0.00013 -0.00159 -0.00171 -3.10071 D23 1.13461 -0.00010 -0.00007 -0.00224 -0.00230 1.13231 D24 -1.06755 -0.00005 -0.00014 -0.00331 -0.00344 -1.07099 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.01633 0.00003 -0.00030 -0.00101 -0.00132 3.01501 D27 -3.01633 -0.00003 0.00030 0.00101 0.00132 -3.01501 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.21955 -0.00027 0.00005 0.00017 0.00018 1.21974 D30 -0.57730 0.00007 0.00005 0.00353 0.00359 -0.57371 D31 -2.82896 0.00002 -0.00018 -0.00268 -0.00287 -2.83183 D32 -1.80131 -0.00028 0.00033 0.00112 0.00143 -1.79988 D33 2.68503 0.00006 0.00033 0.00448 0.00483 2.68986 D34 0.43336 0.00000 0.00011 -0.00173 -0.00163 0.43173 D35 -1.16582 0.00004 -0.00004 -0.00074 -0.00077 -1.16659 D36 0.80322 -0.00011 -0.00001 -0.00283 -0.00291 0.80031 D37 2.96998 0.00008 -0.00018 -0.00500 -0.00514 2.96485 D38 0.64311 0.00015 0.00001 0.00328 0.00328 0.64639 D39 2.61214 -0.00001 0.00003 0.00120 0.00114 2.61328 D40 -1.50428 0.00018 -0.00013 -0.00097 -0.00109 -1.50537 D41 2.85457 -0.00010 0.00005 -0.00173 -0.00167 2.85290 D42 -1.45958 -0.00026 0.00007 -0.00381 -0.00380 -1.46339 D43 0.70719 -0.00006 -0.00009 -0.00598 -0.00604 0.70115 D44 0.86685 -0.00010 -0.00007 -0.00628 -0.00636 0.86049 D45 2.91643 0.00008 -0.00013 -0.00563 -0.00577 2.91066 D46 -1.16459 0.00003 -0.00006 -0.00456 -0.00463 -1.16922 D47 -1.02688 -0.00024 -0.00003 -0.00697 -0.00700 -1.03387 D48 1.02271 -0.00006 -0.00009 -0.00633 -0.00641 1.01630 D49 -3.05832 -0.00011 -0.00002 -0.00526 -0.00527 -3.06358 D50 3.09899 -0.00008 0.00013 0.00159 0.00171 3.10071 D51 -1.13461 0.00010 0.00007 0.00224 0.00230 -1.13231 D52 1.06755 0.00005 0.00014 0.00331 0.00344 1.07099 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11875 0.00020 0.00002 0.00543 0.00546 -2.11330 D55 2.09200 -0.00029 -0.00010 -0.00729 -0.00735 2.08465 D56 -2.09200 0.00029 0.00010 0.00729 0.00735 -2.08465 D57 2.07244 0.00049 0.00012 0.01272 0.01281 2.08524 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11875 -0.00020 -0.00002 -0.00543 -0.00546 2.11330 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07244 -0.00049 -0.00012 -0.01272 -0.01281 -2.08524 D62 -1.99545 -0.00009 0.00091 0.03050 0.03151 -1.96394 D63 1.11137 0.00065 -0.00011 0.05195 0.05189 1.16327 D64 -0.03829 -0.00006 0.00088 0.02776 0.02873 -0.00956 D65 3.06853 0.00068 -0.00014 0.04921 0.04912 3.11765 D66 2.09523 0.00010 0.00110 0.04000 0.04117 2.13640 D67 -1.08113 0.00084 0.00008 0.06145 0.06155 -1.01958 D68 1.99545 0.00009 -0.00091 -0.03050 -0.03151 1.96394 D69 -1.11137 -0.00065 0.00011 -0.05195 -0.05189 -1.16327 D70 0.03829 0.00006 -0.00088 -0.02776 -0.02873 0.00956 D71 -3.06853 -0.00068 0.00014 -0.04921 -0.04912 -3.11765 D72 -2.09523 -0.00010 -0.00110 -0.04000 -0.04117 -2.13640 D73 1.08113 -0.00084 -0.00008 -0.06145 -0.06155 1.01958 D74 -0.06636 -0.00005 0.00153 0.04841 0.04987 -0.01649 D75 3.04352 0.00061 0.00060 0.06800 0.06847 3.11199 D76 0.06636 0.00005 -0.00153 -0.04841 -0.04987 0.01649 D77 -3.04352 -0.00061 -0.00060 -0.06800 -0.06847 -3.11199 Item Value Threshold Converged? Maximum Force 0.002782 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.076572 0.001800 NO RMS Displacement 0.011691 0.001200 NO Predicted change in Energy=-2.529743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003299 -0.042376 -0.000323 2 6 0 0.001424 0.007287 1.516240 3 6 0 1.269095 0.007287 1.921509 4 6 0 2.147328 -0.042376 0.685113 5 6 0 1.994158 1.348954 -0.017509 6 6 0 0.535655 1.348954 -0.483785 7 1 0 0.404971 1.469234 -1.557757 8 6 0 -0.088008 2.524278 0.228237 9 8 0 0.863365 3.155147 1.005365 10 6 0 2.089113 2.524278 0.924253 11 8 0 3.022017 2.905653 1.547040 12 8 0 -1.209180 2.905652 0.194346 13 1 0 2.723618 1.469234 -0.816497 14 6 0 1.265858 -0.885618 -0.253624 15 1 0 1.598023 -0.863386 -1.292630 16 1 0 1.155963 -1.911943 0.090124 17 1 0 3.179154 -0.343901 0.831107 18 1 0 1.636472 0.144765 2.928066 19 1 0 -0.881727 0.144765 2.123010 20 1 0 -0.921861 -0.343901 -0.479969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517378 0.000000 3 C 2.301770 1.330876 0.000000 4 C 2.250930 2.301770 1.517378 0.000000 5 C 2.428912 2.850166 2.466896 1.566186 0.000000 6 C 1.566186 2.466896 2.850166 2.428912 1.531223 7 H 2.207239 3.427769 3.871601 3.217334 2.216381 8 C 2.578427 2.828815 3.323273 3.434119 2.403579 9 O 3.460532 3.303477 3.303477 3.460532 2.363747 10 C 3.434119 3.323273 2.828815 2.578427 1.509078 11 O 4.494204 4.186342 3.407857 3.193567 2.434670 12 O 3.193567 3.407857 4.186342 4.494204 3.567851 13 H 3.217334 3.871601 3.427769 2.207239 1.088559 14 C 1.539244 2.351274 2.351274 1.539244 2.362093 15 H 2.210715 3.346185 3.346185 2.210715 2.584048 16 H 2.198203 2.655223 2.655223 2.198203 3.368621 17 H 3.296703 3.269665 2.227249 1.084849 2.233858 18 H 3.358235 2.164610 1.080289 2.307994 3.202253 19 H 2.307994 1.080289 2.164610 3.358235 3.781878 20 H 1.084849 2.227249 3.269665 3.296703 3.403350 6 7 8 9 10 6 C 0.000000 7 H 1.088559 0.000000 8 C 1.509078 2.132117 0.000000 9 O 2.363747 3.101939 1.380955 0.000000 10 C 2.403579 3.179595 2.285672 1.380955 0.000000 11 O 3.567851 4.307203 3.399551 2.239518 1.184745 12 O 2.434670 2.781842 1.184745 2.239518 3.399551 13 H 2.216381 2.434253 3.179595 3.101939 2.132117 14 C 2.362093 2.826166 3.700342 4.251451 3.700342 15 H 2.584048 2.633397 4.078235 4.687122 4.078235 16 H 3.368621 3.835604 4.609403 5.157391 4.609403 17 H 3.403350 4.085367 4.389106 4.199593 3.069741 18 H 3.781878 4.836675 3.990613 3.654706 3.143602 19 H 3.202253 4.117992 3.143602 3.654706 3.990613 20 H 2.233858 2.491901 3.069741 4.199593 4.389106 11 12 13 14 15 11 O 0.000000 12 O 4.442163 0.000000 13 H 2.781842 4.307203 0.000000 14 C 4.549749 4.549749 2.826166 0.000000 15 H 4.929213 4.929213 2.633397 1.091037 0.000000 16 H 5.367866 5.367866 3.835604 1.087926 1.790781 17 H 3.331193 5.497503 2.491901 2.265127 2.698166 18 H 3.383706 4.815959 4.117992 3.364847 4.339600 19 H 4.815959 3.383706 4.836675 3.364847 4.339600 20 H 5.497503 3.331193 4.085367 2.265127 2.698166 16 17 18 19 20 16 H 0.000000 17 H 2.664791 0.000000 18 H 3.537634 2.648754 0.000000 19 H 3.537634 4.289355 2.643756 0.000000 20 H 2.664791 4.305490 4.289355 2.648754 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125914 1.366974 -1.125465 2 6 0 1.306962 1.172870 -0.665438 3 6 0 1.306962 1.172870 0.665438 4 6 0 -0.125914 1.366974 1.125465 5 6 0 -0.884703 0.044975 0.765612 6 6 0 -0.884703 0.044975 -0.765612 7 1 0 -1.874978 0.023739 -1.217127 8 6 0 -0.138624 -1.211363 -1.142836 9 8 0 0.246463 -1.884171 0.000000 10 6 0 -0.138624 -1.211363 1.142836 11 8 0 0.130766 -1.621773 2.221081 12 8 0 0.130766 -1.621773 -2.221081 13 1 0 -1.874978 0.023739 1.217127 14 6 0 -0.664077 2.268630 0.000000 15 1 0 -1.751631 2.355728 0.000000 16 1 0 -0.202242 3.253664 0.000000 17 1 0 -0.269987 1.684520 2.152745 18 1 0 2.135825 0.951288 1.321878 19 1 0 2.135825 0.951288 -1.321878 20 1 0 -0.269987 1.684520 -2.152745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4561720 1.1866865 0.8436772 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 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 727.5772189394 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 4.32D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567488/Gau-25533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000161 Ang= -0.02 deg. Initial guess 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") 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) = -573.421660190 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000852776 0.000518737 0.000239230 2 6 -0.000732712 -0.000267130 -0.000667630 3 6 0.000984119 -0.000267130 -0.000118767 4 6 0.000555846 0.000518737 0.000689561 5 6 0.000407589 0.000990548 -0.000323212 6 6 -0.000144504 0.000990548 -0.000499713 7 1 -0.000158977 -0.000267870 0.000410289 8 6 0.001913788 0.000681319 0.000852096 9 8 0.000305021 -0.002071666 -0.000954097 10 6 -0.002053167 0.000681319 -0.000416121 11 8 0.001148850 0.000024168 0.000449087 12 8 -0.001196305 0.000024168 -0.000300648 13 1 -0.000108516 -0.000267870 0.000426421 14 6 -0.000134483 -0.000311946 0.000420659 15 1 -0.000081311 -0.000326757 0.000254338 16 1 0.000077349 -0.000032541 -0.000241947 17 1 -0.000339636 -0.000087771 -0.000042767 18 1 -0.000213633 -0.000220546 -0.000255103 19 1 0.000321999 -0.000220546 -0.000083864 20 1 0.000301458 -0.000087770 0.000162188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071666 RMS 0.000663310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143860 RMS 0.000284363 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 DE= -2.50D-04 DEPred=-2.53D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 7.1352D-01 6.1182D-01 Trust test= 9.89D-01 RLast= 2.04D-01 DXMaxT set to 6.12D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00477 0.00667 0.00962 0.01258 0.01633 Eigenvalues --- 0.01653 0.01933 0.02994 0.03013 0.03821 Eigenvalues --- 0.03918 0.04347 0.04430 0.04594 0.04836 Eigenvalues --- 0.05262 0.05354 0.05377 0.05758 0.06644 Eigenvalues --- 0.07348 0.07490 0.07704 0.09348 0.11764 Eigenvalues --- 0.13019 0.15570 0.15815 0.16176 0.19866 Eigenvalues --- 0.23467 0.23665 0.24125 0.24997 0.25599 Eigenvalues --- 0.25835 0.27873 0.28430 0.29888 0.30615 Eigenvalues --- 0.31175 0.31888 0.31907 0.31963 0.32028 Eigenvalues --- 0.32068 0.32939 0.33460 0.34893 0.46920 Eigenvalues --- 0.50269 0.51349 0.95730 0.99199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.11443757D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02361 -0.02361 Iteration 1 RMS(Cart)= 0.00347755 RMS(Int)= 0.00001422 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000628 ClnCor: largest displacement from symmetrization is 5.26D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86743 -0.00060 -0.00006 -0.00199 -0.00205 2.86537 R2 2.95966 0.00049 0.00023 0.00243 0.00266 2.96233 R3 2.90875 0.00031 -0.00010 0.00078 0.00069 2.90944 R4 2.05007 -0.00031 0.00013 -0.00068 -0.00056 2.04951 R5 2.51499 0.00050 -0.00001 0.00111 0.00111 2.51610 R6 2.04145 -0.00033 0.00010 -0.00079 -0.00070 2.04075 R7 2.86743 -0.00060 -0.00006 -0.00199 -0.00205 2.86537 R8 2.04145 -0.00033 0.00010 -0.00079 -0.00070 2.04075 R9 2.95966 0.00049 0.00023 0.00243 0.00266 2.96233 R10 2.90875 0.00031 -0.00010 0.00078 0.00069 2.90944 R11 2.05007 -0.00031 0.00013 -0.00068 -0.00056 2.04951 R12 2.89359 0.00025 -0.00025 -0.00008 -0.00034 2.89325 R13 2.85174 -0.00047 0.00000 -0.00143 -0.00143 2.85031 R14 2.05708 -0.00041 0.00010 -0.00108 -0.00097 2.05610 R15 2.05708 -0.00041 0.00010 -0.00108 -0.00097 2.05610 R16 2.85174 -0.00047 0.00000 -0.00143 -0.00143 2.85031 R17 2.60963 -0.00110 0.00002 -0.00236 -0.00233 2.60729 R18 2.23884 0.00114 0.00004 0.00126 0.00131 2.24015 R19 2.60963 -0.00110 0.00002 -0.00236 -0.00233 2.60729 R20 2.23884 0.00114 0.00004 0.00126 0.00131 2.24015 R21 2.06176 -0.00029 0.00011 -0.00063 -0.00051 2.06125 R22 2.05588 -0.00004 0.00009 0.00002 0.00011 2.05599 A1 1.85445 0.00028 0.00001 0.00335 0.00337 1.85782 A2 1.75526 -0.00029 0.00012 -0.00398 -0.00386 1.75140 A3 2.03749 -0.00005 0.00006 -0.00015 -0.00010 2.03739 A4 1.72851 0.00001 -0.00012 0.00114 0.00103 1.72954 A5 1.98264 0.00003 -0.00010 0.00094 0.00084 1.98348 A6 2.06517 0.00002 0.00001 -0.00114 -0.00113 2.06404 A7 1.87882 0.00007 -0.00002 0.00045 0.00043 1.87925 A8 2.17311 0.00009 0.00001 0.00080 0.00080 2.17391 A9 2.22390 -0.00016 0.00001 -0.00069 -0.00068 2.22321 A10 1.87882 0.00007 -0.00002 0.00045 0.00043 1.87925 A11 2.22390 -0.00016 0.00001 -0.00069 -0.00068 2.22321 A12 2.17311 0.00009 0.00001 0.00080 0.00080 2.17391 A13 1.85445 0.00028 0.00001 0.00335 0.00337 1.85782 A14 1.75526 -0.00029 0.00012 -0.00398 -0.00386 1.75140 A15 2.03749 -0.00005 0.00006 -0.00015 -0.00010 2.03739 A16 1.72851 0.00001 -0.00012 0.00114 0.00103 1.72954 A17 1.98264 0.00003 -0.00010 0.00094 0.00084 1.98348 A18 2.06517 0.00002 0.00001 -0.00114 -0.00113 2.06404 A19 1.80263 0.00001 0.00000 0.00023 0.00023 1.80286 A20 1.98861 0.00007 -0.00016 -0.00117 -0.00132 1.98729 A21 1.94110 -0.00015 -0.00018 -0.00290 -0.00308 1.93803 A22 1.82345 -0.00013 0.00002 -0.00011 -0.00010 1.82335 A23 1.99850 0.00012 0.00017 0.00254 0.00271 2.00121 A24 1.90692 0.00008 0.00016 0.00155 0.00171 1.90863 A25 1.80263 0.00001 0.00000 0.00023 0.00023 1.80286 A26 1.94110 -0.00015 -0.00018 -0.00290 -0.00308 1.93803 A27 1.98861 0.00007 -0.00016 -0.00117 -0.00132 1.98729 A28 1.99850 0.00012 0.00017 0.00254 0.00271 2.00121 A29 1.82345 -0.00013 0.00002 -0.00011 -0.00010 1.82335 A30 1.90692 0.00008 0.00016 0.00155 0.00171 1.90863 A31 1.91410 -0.00024 0.00007 -0.00064 -0.00060 1.91351 A32 2.25018 -0.00039 -0.00001 -0.00157 -0.00157 2.24861 A33 2.11881 0.00063 -0.00005 0.00218 0.00215 2.12096 A34 1.94953 0.00075 -0.00013 0.00171 0.00154 1.95107 A35 1.91410 -0.00024 0.00007 -0.00064 -0.00060 1.91351 A36 2.25018 -0.00039 -0.00001 -0.00157 -0.00157 2.24861 A37 2.11881 0.00063 -0.00005 0.00218 0.00215 2.12096 A38 1.64010 0.00005 -0.00001 0.00062 0.00061 1.64071 A39 1.97716 -0.00002 0.00001 0.00114 0.00115 1.97831 A40 1.96271 0.00009 -0.00003 0.00020 0.00018 1.96289 A41 1.97716 -0.00002 0.00001 0.00114 0.00115 1.97831 A42 1.96271 0.00009 -0.00003 0.00020 0.00018 1.96289 A43 1.92930 -0.00015 0.00003 -0.00267 -0.00265 1.92666 D1 -1.21974 0.00017 0.00000 0.00195 0.00195 -1.21779 D2 1.79988 0.00017 -0.00003 0.00650 0.00648 1.80636 D3 0.57371 0.00016 -0.00008 0.00268 0.00259 0.57630 D4 -2.68986 0.00016 -0.00011 0.00724 0.00712 -2.68274 D5 2.83183 -0.00007 0.00007 -0.00210 -0.00203 2.82980 D6 -0.43173 -0.00008 0.00004 0.00245 0.00249 -0.42924 D7 1.16659 -0.00020 0.00002 -0.00188 -0.00186 1.16472 D8 -2.96485 -0.00012 0.00012 -0.00024 -0.00012 -2.96497 D9 -0.80031 -0.00008 0.00007 -0.00137 -0.00129 -0.80160 D10 -0.64639 0.00004 -0.00008 0.00119 0.00111 -0.64527 D11 1.50537 0.00012 0.00003 0.00283 0.00285 1.50822 D12 -2.61328 0.00016 -0.00003 0.00170 0.00168 -2.61160 D13 -2.85290 -0.00001 0.00004 0.00133 0.00137 -2.85154 D14 -0.70115 0.00007 0.00014 0.00297 0.00311 -0.69804 D15 1.46339 0.00011 0.00009 0.00184 0.00194 1.46532 D16 -0.86049 -0.00029 0.00015 -0.00505 -0.00490 -0.86539 D17 -2.91066 -0.00029 0.00014 -0.00700 -0.00686 -2.91753 D18 1.16922 -0.00014 0.00011 -0.00446 -0.00435 1.16488 D19 1.03387 -0.00006 0.00017 -0.00218 -0.00202 1.03185 D20 -1.01630 -0.00005 0.00015 -0.00414 -0.00399 -1.02029 D21 3.06358 0.00010 0.00012 -0.00159 -0.00147 3.06211 D22 -3.10071 0.00000 -0.00004 -0.00077 -0.00081 -3.10152 D23 1.13231 0.00001 -0.00005 -0.00272 -0.00278 1.12953 D24 -1.07099 0.00015 -0.00008 -0.00018 -0.00026 -1.07125 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.01501 0.00002 -0.00003 0.00486 0.00483 3.01984 D27 -3.01501 -0.00002 0.00003 -0.00486 -0.00483 -3.01984 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.21974 -0.00017 0.00000 -0.00195 -0.00195 1.21779 D30 -0.57371 -0.00016 0.00008 -0.00268 -0.00259 -0.57630 D31 -2.83183 0.00007 -0.00007 0.00210 0.00203 -2.82980 D32 -1.79988 -0.00017 0.00003 -0.00650 -0.00648 -1.80636 D33 2.68986 -0.00016 0.00011 -0.00724 -0.00712 2.68274 D34 0.43173 0.00008 -0.00004 -0.00245 -0.00249 0.42924 D35 -1.16659 0.00020 -0.00002 0.00188 0.00186 -1.16472 D36 0.80031 0.00008 -0.00007 0.00137 0.00129 0.80160 D37 2.96485 0.00012 -0.00012 0.00024 0.00012 2.96497 D38 0.64639 -0.00004 0.00008 -0.00119 -0.00111 0.64527 D39 2.61328 -0.00016 0.00003 -0.00170 -0.00168 2.61160 D40 -1.50537 -0.00012 -0.00003 -0.00283 -0.00285 -1.50822 D41 2.85290 0.00001 -0.00004 -0.00133 -0.00137 2.85154 D42 -1.46339 -0.00011 -0.00009 -0.00184 -0.00194 -1.46532 D43 0.70115 -0.00007 -0.00014 -0.00297 -0.00311 0.69804 D44 0.86049 0.00029 -0.00015 0.00505 0.00490 0.86539 D45 2.91066 0.00029 -0.00014 0.00700 0.00686 2.91753 D46 -1.16922 0.00014 -0.00011 0.00446 0.00435 -1.16488 D47 -1.03387 0.00006 -0.00017 0.00218 0.00202 -1.03185 D48 1.01630 0.00005 -0.00015 0.00414 0.00399 1.02029 D49 -3.06358 -0.00010 -0.00012 0.00159 0.00147 -3.06211 D50 3.10071 0.00000 0.00004 0.00077 0.00081 3.10152 D51 -1.13231 -0.00001 0.00005 0.00272 0.00278 -1.12953 D52 1.07099 -0.00015 0.00008 0.00018 0.00026 1.07125 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11330 0.00010 0.00013 0.00201 0.00214 -2.11116 D55 2.08465 0.00003 -0.00017 -0.00124 -0.00142 2.08323 D56 -2.08465 -0.00003 0.00017 0.00124 0.00142 -2.08323 D57 2.08524 0.00008 0.00030 0.00325 0.00355 2.08879 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11330 -0.00010 -0.00013 -0.00201 -0.00214 2.11116 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.08524 -0.00008 -0.00030 -0.00325 -0.00355 -2.08879 D62 -1.96394 0.00009 0.00074 0.00707 0.00781 -1.95613 D63 1.16327 -0.00001 0.00122 0.00481 0.00604 1.16931 D64 -0.00956 0.00006 0.00068 0.00675 0.00742 -0.00214 D65 3.11765 -0.00005 0.00116 0.00449 0.00565 3.12329 D66 2.13640 0.00017 0.00097 0.01053 0.01150 2.14790 D67 -1.01958 0.00007 0.00145 0.00827 0.00973 -1.00985 D68 1.96394 -0.00009 -0.00074 -0.00707 -0.00781 1.95613 D69 -1.16327 0.00001 -0.00122 -0.00481 -0.00604 -1.16931 D70 0.00956 -0.00006 -0.00068 -0.00675 -0.00742 0.00214 D71 -3.11765 0.00005 -0.00116 -0.00449 -0.00565 -3.12329 D72 -2.13640 -0.00017 -0.00097 -0.01053 -0.01150 -2.14790 D73 1.01958 -0.00007 -0.00145 -0.00827 -0.00973 1.00985 D74 -0.01649 0.00009 0.00118 0.01162 0.01280 -0.00369 D75 3.11199 -0.00001 0.00162 0.00953 0.01114 3.12313 D76 0.01649 -0.00009 -0.00118 -0.01162 -0.01280 0.00369 D77 -3.11199 0.00001 -0.00162 -0.00953 -0.01114 -3.12313 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.016469 0.001800 NO RMS Displacement 0.003479 0.001200 NO Predicted change in Energy=-2.826730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002664 -0.039654 -0.000257 2 6 0 0.001396 0.005350 1.515365 3 6 0 1.269625 0.005351 1.920812 4 6 0 2.147807 -0.039654 0.685535 5 6 0 1.994508 1.352332 -0.018901 6 6 0 0.536177 1.352332 -0.485123 7 1 0 0.402735 1.469489 -1.558579 8 6 0 -0.087248 2.526593 0.227258 9 8 0 0.861512 3.150272 1.011161 10 6 0 2.089063 2.526593 0.923014 11 8 0 3.024794 2.909797 1.541741 12 8 0 -1.208367 2.909796 0.188419 13 1 0 2.725915 1.469489 -0.815869 14 6 0 1.264948 -0.884799 -0.250777 15 1 0 1.597062 -0.868359 -1.289621 16 1 0 1.154216 -1.910216 0.095589 17 1 0 3.179060 -0.342414 0.830834 18 1 0 1.635856 0.136051 2.928295 19 1 0 -0.881358 0.136050 2.123553 20 1 0 -0.921626 -0.342414 -0.480136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516290 0.000000 3 C 2.301678 1.331463 0.000000 4 C 2.252099 2.301678 1.516290 0.000000 5 C 2.430106 2.853214 2.470284 1.567595 0.000000 6 C 1.567595 2.470284 2.853214 2.430106 1.531044 7 H 2.205887 3.428397 3.873159 3.218514 2.217673 8 C 2.577881 2.832621 3.326544 3.433819 2.402747 9 O 3.454883 3.299175 3.299175 3.454883 2.361631 10 C 3.433819 3.326544 2.832621 2.577881 1.508321 11 O 4.495585 4.192546 3.414692 3.193971 2.433678 12 O 3.193971 3.414692 4.192546 4.495585 3.567505 13 H 3.218514 3.873159 3.428397 2.205887 1.088044 14 C 1.539608 2.346953 2.346953 1.539608 2.364484 15 H 2.211632 3.343272 3.343272 2.211632 2.589240 16 H 2.198696 2.648425 2.648425 2.198696 3.370967 17 H 3.297252 3.269109 2.225968 1.084555 2.235482 18 H 3.357768 2.164466 1.079921 2.307149 3.208416 19 H 2.307149 1.079921 2.164466 3.357768 3.786827 20 H 1.084555 2.225968 3.269109 3.297252 3.404224 6 7 8 9 10 6 C 0.000000 7 H 1.088044 0.000000 8 C 1.508321 2.132314 0.000000 9 O 2.361631 3.104685 1.379720 0.000000 10 C 2.402747 3.181112 2.284821 1.379720 0.000000 11 O 3.567505 4.308324 3.399929 2.240342 1.185437 12 O 2.433678 2.778874 1.185437 2.240342 3.399929 13 H 2.217673 2.439013 3.181112 3.104685 2.132314 14 C 2.364484 2.827796 3.700615 4.247005 3.700615 15 H 2.589240 2.638994 4.082098 4.688714 4.082098 16 H 3.370967 3.837108 4.609105 5.150970 4.609105 17 H 3.404224 4.086596 4.389109 4.195522 3.070471 18 H 3.786827 4.840525 3.997422 3.655208 3.152974 19 H 3.208416 4.121292 3.152974 3.655208 3.997422 20 H 2.235482 2.489973 3.070471 4.195522 4.389109 11 12 13 14 15 11 O 0.000000 12 O 4.444225 0.000000 13 H 2.778874 4.308324 0.000000 14 C 4.550729 4.550729 2.827796 0.000000 15 H 4.932494 4.932494 2.638994 1.090765 0.000000 16 H 5.368700 5.368700 3.837108 1.087984 1.788962 17 H 3.332576 5.499008 2.489973 2.264485 2.697345 18 H 3.397844 4.825991 4.121292 3.359495 4.336031 19 H 4.825991 3.397844 4.840525 3.359495 4.336031 20 H 5.499008 3.332576 4.086596 2.264485 2.697345 16 17 18 19 20 16 H 0.000000 17 H 2.664316 0.000000 18 H 3.527521 2.647593 0.000000 19 H 3.527521 4.288012 2.642721 0.000000 20 H 2.664316 4.305144 4.288012 2.647593 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127844 1.365000 -1.126049 2 6 0 1.304790 1.178446 -0.665731 3 6 0 1.304790 1.178446 0.665731 4 6 0 -0.127844 1.365000 1.126049 5 6 0 -0.885786 0.041028 0.765522 6 6 0 -0.885786 0.041028 -0.765522 7 1 0 -1.874386 0.020829 -1.219506 8 6 0 -0.136874 -1.212814 -1.142410 9 8 0 0.257451 -1.878421 0.000000 10 6 0 -0.136874 -1.212814 1.142410 11 8 0 0.128435 -1.624050 2.222112 12 8 0 0.128435 -1.624050 -2.222112 13 1 0 -1.874386 0.020829 1.219506 14 6 0 -0.664867 2.267225 0.000000 15 1 0 -1.751853 2.357938 0.000000 16 1 0 -0.202318 3.251989 0.000000 17 1 0 -0.272904 1.683540 2.152572 18 1 0 2.135976 0.965115 1.321360 19 1 0 2.135976 0.965115 -1.321360 20 1 0 -0.272904 1.683540 -2.152572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4554938 1.1863763 0.8432743 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 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 727.5162510537 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 4.30D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567488/Gau-25533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000912 Ang= -0.10 deg. Initial guess 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") 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) = -573.421692948 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000135127 0.000166682 0.000205675 2 6 -0.000206757 0.000084259 -0.000010328 3 6 0.000174404 0.000084259 0.000111527 4 6 -0.000009246 0.000166682 0.000245919 5 6 0.000292144 -0.000016071 -0.000138543 6 6 -0.000157595 -0.000016071 -0.000282323 7 1 -0.000023653 -0.000084017 0.000135428 8 6 0.000416509 0.000296623 0.000463293 9 8 0.000131683 -0.000640994 -0.000411901 10 6 -0.000608022 0.000296623 0.000135755 11 8 -0.000006662 -0.000047826 0.000008273 12 8 0.000000627 -0.000047826 0.000010603 13 1 -0.000059295 -0.000084017 0.000124033 14 6 0.000157695 -0.000084088 -0.000493268 15 1 0.000007702 -0.000079243 -0.000024093 16 1 0.000032500 0.000097093 -0.000101659 17 1 -0.000121086 0.000018690 -0.000032901 18 1 -0.000117632 -0.000064724 -0.000031508 19 1 0.000114094 -0.000064724 0.000042574 20 1 0.000117715 0.000018690 0.000043443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640994 RMS 0.000202740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552293 RMS 0.000091661 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -3.28D-05 DEPred=-2.83D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 1.0289D+00 1.4059D-01 Trust test= 1.16D+00 RLast= 4.69D-02 DXMaxT set to 6.12D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00477 0.00657 0.00964 0.01234 0.01635 Eigenvalues --- 0.01694 0.01931 0.02976 0.03012 0.03832 Eigenvalues --- 0.03893 0.04348 0.04457 0.04642 0.04818 Eigenvalues --- 0.05190 0.05256 0.05363 0.05706 0.06660 Eigenvalues --- 0.07357 0.07497 0.08251 0.09091 0.11785 Eigenvalues --- 0.13010 0.15597 0.15657 0.16180 0.19914 Eigenvalues --- 0.23141 0.23459 0.24126 0.24996 0.25758 Eigenvalues --- 0.26203 0.27873 0.28613 0.29888 0.31006 Eigenvalues --- 0.31170 0.31857 0.31907 0.31970 0.32028 Eigenvalues --- 0.32356 0.32909 0.33460 0.34739 0.43151 Eigenvalues --- 0.50273 0.51557 0.96846 0.99199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.38932732D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06494 -0.05780 -0.00714 Iteration 1 RMS(Cart)= 0.00083202 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000108 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86537 0.00005 -0.00015 0.00000 -0.00015 2.86522 R2 2.96233 -0.00016 0.00024 -0.00048 -0.00024 2.96209 R3 2.90944 0.00020 0.00002 0.00072 0.00073 2.91017 R4 2.04951 -0.00013 0.00000 -0.00031 -0.00031 2.04920 R5 2.51610 0.00001 0.00007 -0.00007 0.00000 2.51610 R6 2.04075 -0.00007 -0.00002 -0.00015 -0.00017 2.04059 R7 2.86537 0.00005 -0.00015 0.00000 -0.00015 2.86522 R8 2.04075 -0.00007 -0.00002 -0.00015 -0.00017 2.04059 R9 2.96233 -0.00016 0.00024 -0.00048 -0.00024 2.96209 R10 2.90944 0.00020 0.00002 0.00072 0.00073 2.91017 R11 2.04951 -0.00013 0.00000 -0.00031 -0.00031 2.04920 R12 2.89325 0.00001 -0.00010 0.00073 0.00063 2.89389 R13 2.85031 -0.00005 -0.00009 -0.00016 -0.00026 2.85006 R14 2.05610 -0.00013 -0.00003 -0.00037 -0.00040 2.05570 R15 2.05610 -0.00013 -0.00003 -0.00037 -0.00040 2.05570 R16 2.85031 -0.00005 -0.00009 -0.00016 -0.00026 2.85006 R17 2.60729 -0.00055 -0.00014 -0.00131 -0.00145 2.60584 R18 2.24015 -0.00002 0.00010 0.00011 0.00021 2.24036 R19 2.60729 -0.00055 -0.00014 -0.00131 -0.00145 2.60584 R20 2.24015 -0.00002 0.00010 0.00011 0.00021 2.24036 R21 2.06125 0.00001 0.00000 0.00008 0.00008 2.06133 R22 2.05599 -0.00011 0.00003 -0.00025 -0.00021 2.05578 A1 1.85782 0.00003 0.00022 0.00057 0.00080 1.85861 A2 1.75140 0.00009 -0.00021 0.00117 0.00095 1.75235 A3 2.03739 -0.00003 0.00001 -0.00022 -0.00021 2.03718 A4 1.72954 -0.00008 0.00003 -0.00102 -0.00099 1.72855 A5 1.98348 0.00001 0.00003 0.00004 0.00006 1.98355 A6 2.06404 -0.00002 -0.00007 -0.00048 -0.00055 2.06349 A7 1.87925 0.00000 0.00002 -0.00005 -0.00003 1.87921 A8 2.17391 0.00011 0.00005 0.00082 0.00088 2.17478 A9 2.22321 -0.00011 -0.00004 -0.00060 -0.00065 2.22257 A10 1.87925 0.00000 0.00002 -0.00005 -0.00003 1.87921 A11 2.22321 -0.00011 -0.00004 -0.00060 -0.00065 2.22257 A12 2.17391 0.00011 0.00005 0.00082 0.00088 2.17478 A13 1.85782 0.00003 0.00022 0.00057 0.00080 1.85861 A14 1.75140 0.00009 -0.00021 0.00117 0.00095 1.75235 A15 2.03739 -0.00003 0.00001 -0.00022 -0.00021 2.03718 A16 1.72954 -0.00008 0.00003 -0.00102 -0.00099 1.72855 A17 1.98348 0.00001 0.00003 0.00004 0.00006 1.98355 A18 2.06404 -0.00002 -0.00007 -0.00048 -0.00055 2.06349 A19 1.80286 0.00002 0.00001 -0.00015 -0.00014 1.80272 A20 1.98729 0.00000 -0.00013 -0.00063 -0.00076 1.98653 A21 1.93803 -0.00004 -0.00025 -0.00053 -0.00079 1.93724 A22 1.82335 -0.00011 0.00000 -0.00032 -0.00032 1.82302 A23 2.00121 0.00005 0.00023 0.00070 0.00093 2.00214 A24 1.90863 0.00007 0.00016 0.00088 0.00104 1.90968 A25 1.80286 0.00002 0.00001 -0.00015 -0.00014 1.80272 A26 1.93803 -0.00004 -0.00025 -0.00053 -0.00079 1.93724 A27 1.98729 0.00000 -0.00013 -0.00063 -0.00076 1.98653 A28 2.00121 0.00005 0.00023 0.00070 0.00093 2.00214 A29 1.82335 -0.00011 0.00000 -0.00032 -0.00032 1.82302 A30 1.90863 0.00007 0.00016 0.00088 0.00104 1.90968 A31 1.91351 0.00000 -0.00002 -0.00004 -0.00006 1.91345 A32 2.24861 -0.00004 -0.00011 -0.00035 -0.00046 2.24815 A33 2.12096 0.00004 0.00012 0.00038 0.00051 2.12147 A34 1.95107 0.00021 0.00006 0.00072 0.00077 1.95184 A35 1.91351 0.00000 -0.00002 -0.00004 -0.00006 1.91345 A36 2.24861 -0.00004 -0.00011 -0.00035 -0.00046 2.24815 A37 2.12096 0.00004 0.00012 0.00038 0.00051 2.12147 A38 1.64071 -0.00012 0.00004 -0.00071 -0.00068 1.64003 A39 1.97831 0.00010 0.00008 0.00074 0.00082 1.97913 A40 1.96289 -0.00001 0.00000 -0.00003 -0.00003 1.96286 A41 1.97831 0.00010 0.00008 0.00074 0.00082 1.97913 A42 1.96289 -0.00001 0.00000 -0.00003 -0.00003 1.96286 A43 1.92666 -0.00006 -0.00016 -0.00065 -0.00081 1.92585 D1 -1.21779 0.00004 0.00013 0.00006 0.00019 -1.21760 D2 1.80636 0.00004 0.00041 0.00142 0.00183 1.80819 D3 0.57630 0.00000 0.00014 -0.00049 -0.00035 0.57595 D4 -2.68274 -0.00001 0.00043 0.00087 0.00130 -2.68144 D5 2.82980 0.00002 -0.00011 -0.00032 -0.00043 2.82937 D6 -0.42924 0.00002 0.00017 0.00104 0.00121 -0.42803 D7 1.16472 -0.00002 -0.00012 -0.00010 -0.00021 1.16451 D8 -2.96497 0.00003 0.00003 0.00037 0.00039 -2.96457 D9 -0.80160 0.00009 -0.00006 0.00065 0.00058 -0.80102 D10 -0.64527 -0.00010 0.00005 -0.00113 -0.00108 -0.64635 D11 1.50822 -0.00005 0.00019 -0.00066 -0.00047 1.50775 D12 -2.61160 0.00001 0.00010 -0.00039 -0.00028 -2.61188 D13 -2.85154 -0.00003 0.00010 0.00011 0.00021 -2.85132 D14 -0.69804 0.00002 0.00024 0.00057 0.00082 -0.69722 D15 1.46532 0.00008 0.00015 0.00085 0.00101 1.46633 D16 -0.86539 0.00008 -0.00027 0.00131 0.00104 -0.86435 D17 -2.91753 -0.00001 -0.00040 0.00063 0.00022 -2.91730 D18 1.16488 0.00000 -0.00025 0.00092 0.00067 1.16555 D19 1.03185 0.00011 -0.00008 0.00193 0.00184 1.03370 D20 -1.02029 0.00003 -0.00021 0.00124 0.00102 -1.01926 D21 3.06211 0.00004 -0.00006 0.00153 0.00147 3.06359 D22 -3.10152 0.00006 -0.00006 0.00095 0.00088 -3.10063 D23 1.12953 -0.00003 -0.00020 0.00026 0.00006 1.12960 D24 -1.07125 -0.00001 -0.00004 0.00055 0.00051 -1.07074 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.01984 0.00002 0.00030 0.00153 0.00184 3.02168 D27 -3.01984 -0.00002 -0.00030 -0.00153 -0.00184 -3.02168 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.21779 -0.00004 -0.00013 -0.00006 -0.00019 1.21760 D30 -0.57630 0.00000 -0.00014 0.00049 0.00035 -0.57595 D31 -2.82980 -0.00002 0.00011 0.00032 0.00043 -2.82937 D32 -1.80636 -0.00004 -0.00041 -0.00142 -0.00183 -1.80819 D33 2.68274 0.00001 -0.00043 -0.00087 -0.00130 2.68144 D34 0.42924 -0.00002 -0.00017 -0.00104 -0.00121 0.42803 D35 -1.16472 0.00002 0.00012 0.00010 0.00021 -1.16451 D36 0.80160 -0.00009 0.00006 -0.00065 -0.00058 0.80102 D37 2.96497 -0.00003 -0.00003 -0.00037 -0.00039 2.96457 D38 0.64527 0.00010 -0.00005 0.00113 0.00108 0.64635 D39 2.61160 -0.00001 -0.00010 0.00039 0.00028 2.61188 D40 -1.50822 0.00005 -0.00019 0.00066 0.00047 -1.50775 D41 2.85154 0.00003 -0.00010 -0.00011 -0.00021 2.85132 D42 -1.46532 -0.00008 -0.00015 -0.00085 -0.00101 -1.46633 D43 0.69804 -0.00002 -0.00024 -0.00057 -0.00082 0.69722 D44 0.86539 -0.00008 0.00027 -0.00131 -0.00104 0.86435 D45 2.91753 0.00001 0.00040 -0.00063 -0.00022 2.91730 D46 -1.16488 0.00000 0.00025 -0.00092 -0.00067 -1.16555 D47 -1.03185 -0.00011 0.00008 -0.00193 -0.00184 -1.03370 D48 1.02029 -0.00003 0.00021 -0.00124 -0.00102 1.01926 D49 -3.06211 -0.00004 0.00006 -0.00153 -0.00147 -3.06359 D50 3.10152 -0.00006 0.00006 -0.00095 -0.00088 3.10063 D51 -1.12953 0.00003 0.00020 -0.00026 -0.00006 -1.12960 D52 1.07125 0.00001 0.00004 -0.00055 -0.00051 1.07074 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11116 0.00001 0.00018 0.00037 0.00055 -2.11061 D55 2.08323 -0.00003 -0.00014 -0.00089 -0.00104 2.08219 D56 -2.08323 0.00003 0.00014 0.00089 0.00104 -2.08219 D57 2.08879 0.00004 0.00032 0.00127 0.00159 2.09038 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11116 -0.00001 -0.00018 -0.00037 -0.00055 2.11061 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.08879 -0.00004 -0.00032 -0.00127 -0.00159 -2.09038 D62 -1.95613 0.00003 0.00073 0.00066 0.00139 -1.95473 D63 1.16931 0.00001 0.00076 0.00019 0.00095 1.17026 D64 -0.00214 -0.00001 0.00069 0.00001 0.00070 -0.00144 D65 3.12329 -0.00002 0.00072 -0.00046 0.00025 3.12355 D66 2.14790 0.00003 0.00104 0.00113 0.00217 2.15008 D67 -1.00985 0.00001 0.00107 0.00066 0.00173 -1.00812 D68 1.95613 -0.00003 -0.00073 -0.00066 -0.00139 1.95473 D69 -1.16931 -0.00001 -0.00076 -0.00019 -0.00095 -1.17026 D70 0.00214 0.00001 -0.00069 -0.00001 -0.00070 0.00144 D71 -3.12329 0.00002 -0.00072 0.00046 -0.00025 -3.12355 D72 -2.14790 -0.00003 -0.00104 -0.00113 -0.00217 -2.15008 D73 1.00985 -0.00001 -0.00107 -0.00066 -0.00173 1.00812 D74 -0.00369 -0.00001 0.00119 0.00001 0.00120 -0.00249 D75 3.12313 -0.00003 0.00121 -0.00043 0.00079 3.12392 D76 0.00369 0.00001 -0.00119 -0.00001 -0.00120 0.00249 D77 -3.12313 0.00003 -0.00121 0.00043 -0.00079 -3.12392 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.003509 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-2.966647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002535 -0.039001 0.000379 2 6 0 0.001218 0.006063 1.515919 3 6 0 1.269448 0.006063 1.921366 4 6 0 2.147543 -0.039001 0.686129 5 6 0 1.994827 1.352383 -0.019346 6 6 0 0.536175 1.352383 -0.485670 7 1 0 0.401807 1.468083 -1.558952 8 6 0 -0.086830 2.526480 0.227061 9 8 0 0.861509 3.148840 1.011171 10 6 0 2.088836 2.526480 0.922611 11 8 0 3.024783 2.909682 1.541226 12 8 0 -1.208060 2.909682 0.188006 13 1 0 2.726888 1.468083 -0.815634 14 6 0 1.265207 -0.883843 -0.251589 15 1 0 1.597333 -0.867157 -1.290471 16 1 0 1.154810 -1.909529 0.093732 17 1 0 3.178494 -0.342146 0.831542 18 1 0 1.634923 0.135294 2.929219 19 1 0 -0.881133 0.135294 2.124847 20 1 0 -0.921575 -0.342146 -0.479231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516209 0.000000 3 C 2.301584 1.331463 0.000000 4 C 2.251957 2.301584 1.516209 0.000000 5 C 2.430137 2.853785 2.470853 1.567471 0.000000 6 C 1.567471 2.470853 2.853785 2.430137 1.531379 7 H 2.205048 3.428236 3.873360 3.218584 2.218442 8 C 2.577026 2.832210 3.326058 3.432908 2.402606 9 O 3.452806 3.297260 3.297260 3.452806 2.360854 10 C 3.432908 3.326058 2.832210 2.577026 1.508186 11 O 4.494767 4.192087 3.414193 3.193036 2.433388 12 O 3.193036 3.414193 4.192087 4.494767 3.567444 13 H 3.218584 3.873360 3.428236 2.205048 1.087831 14 C 1.539996 2.348123 2.348123 1.539996 2.363681 15 H 2.212582 3.344535 3.344535 2.212582 2.588459 16 H 2.198938 2.650072 2.650072 2.198938 3.370235 17 H 3.296884 3.268746 2.225628 1.084390 2.235286 18 H 3.357554 2.164049 1.079833 2.307512 3.210119 19 H 2.307512 1.079833 2.164049 3.357554 3.788141 20 H 1.084390 2.225628 3.268746 3.296884 3.404162 6 7 8 9 10 6 C 0.000000 7 H 1.087831 0.000000 8 C 1.508186 2.132794 0.000000 9 O 2.360854 3.105125 1.378951 0.000000 10 C 2.402606 3.181890 2.284143 1.378951 0.000000 11 O 3.567444 4.309213 3.399413 2.240069 1.185549 12 O 2.433388 2.778802 1.185549 2.240069 3.399413 13 H 2.218442 2.441008 3.181890 3.105125 2.132794 14 C 2.363681 2.825989 3.699650 4.245005 3.699650 15 H 2.588459 2.637178 4.081186 4.686921 4.081186 16 H 3.370235 3.834924 4.608430 5.149254 4.608430 17 H 3.404162 4.086732 4.388251 4.193765 3.069961 18 H 3.788141 4.841547 3.997982 3.654933 3.154407 19 H 3.210119 4.122213 3.154407 3.654933 3.997982 20 H 2.235286 2.488788 3.069961 4.193765 4.388251 11 12 13 14 15 11 O 0.000000 12 O 4.443891 0.000000 13 H 2.778802 4.309213 0.000000 14 C 4.549849 4.549849 2.825989 0.000000 15 H 4.931596 4.931596 2.637178 1.090808 0.000000 16 H 5.368132 5.368132 3.834924 1.087873 1.788403 17 H 3.331916 5.498216 2.488788 2.264348 2.697896 18 H 3.399333 4.826389 4.122213 3.360486 4.337292 19 H 4.826389 3.399333 4.841547 3.360486 4.337292 20 H 5.498216 3.331916 4.086732 2.264348 2.697896 16 17 18 19 20 16 H 0.000000 17 H 2.663898 0.000000 18 H 3.528710 2.647793 0.000000 19 H 3.528710 4.287325 2.641506 0.000000 20 H 2.663898 4.304496 4.287325 2.647793 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127278 1.364341 -1.125979 2 6 0 1.305300 1.177841 -0.665732 3 6 0 1.305300 1.177841 0.665732 4 6 0 -0.127278 1.364341 1.125979 5 6 0 -0.886223 0.041026 0.765689 6 6 0 -0.886223 0.041026 -0.765689 7 1 0 -1.874233 0.022159 -1.220504 8 6 0 -0.136997 -1.212617 -1.142072 9 8 0 0.257830 -1.876914 0.000000 10 6 0 -0.136997 -1.212617 1.142072 11 8 0 0.128172 -1.623816 2.221945 12 8 0 0.128172 -1.623816 -2.221945 13 1 0 -1.874233 0.022159 1.220504 14 6 0 -0.665888 2.266371 0.000000 15 1 0 -1.752945 2.356762 0.000000 16 1 0 -0.204478 3.251545 0.000000 17 1 0 -0.272124 1.683233 2.152248 18 1 0 2.137226 0.965976 1.320753 19 1 0 2.137226 0.965976 -1.320753 20 1 0 -0.272124 1.683233 -2.152248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4553366 1.1868748 0.8436947 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 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 727.5894541253 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 4.30D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567488/Gau-25533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Initial guess 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") 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) = -573.421695929 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000009859 0.000043669 -0.000009871 2 6 -0.000020954 -0.000050350 -0.000054257 3 6 0.000048543 -0.000050350 -0.000032039 4 6 -0.000002304 0.000043669 -0.000013760 5 6 0.000092024 -0.000041710 -0.000034703 6 6 -0.000054827 -0.000041710 -0.000081651 7 1 0.000011722 0.000011363 0.000029509 8 6 0.000031428 0.000098425 0.000103355 9 8 0.000006066 -0.000044711 -0.000018973 10 6 -0.000085556 0.000098425 0.000065956 11 8 -0.000136763 -0.000019075 -0.000011033 12 8 0.000117799 -0.000019075 0.000070350 13 1 -0.000026666 0.000011363 0.000017237 14 6 -0.000003950 -0.000123705 0.000012354 15 1 -0.000011968 0.000044731 0.000037437 16 1 0.000007862 0.000012433 -0.000024594 17 1 0.000004365 0.000028726 -0.000017049 18 1 -0.000015247 -0.000015421 -0.000016916 19 1 0.000022233 -0.000015421 -0.000004934 20 1 0.000006334 0.000028726 -0.000016419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136763 RMS 0.000049707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133808 RMS 0.000031040 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 DE= -2.98D-06 DEPred=-2.97D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 1.0289D+00 3.0877D-02 Trust test= 1.00D+00 RLast= 1.03D-02 DXMaxT set to 6.12D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00477 0.00671 0.00964 0.01240 0.01635 Eigenvalues --- 0.01730 0.01929 0.02975 0.03014 0.03829 Eigenvalues --- 0.03866 0.04348 0.04493 0.04633 0.04819 Eigenvalues --- 0.05093 0.05253 0.05359 0.05768 0.06658 Eigenvalues --- 0.07338 0.07499 0.08840 0.09190 0.11780 Eigenvalues --- 0.13006 0.15365 0.15606 0.16178 0.20024 Eigenvalues --- 0.22798 0.23458 0.24118 0.24996 0.25733 Eigenvalues --- 0.26478 0.27874 0.28869 0.29887 0.31017 Eigenvalues --- 0.31528 0.31907 0.31938 0.31969 0.32028 Eigenvalues --- 0.32475 0.32958 0.33460 0.34642 0.38993 Eigenvalues --- 0.50274 0.51485 0.97698 0.99199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.49826290D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97562 0.04097 -0.02808 0.01149 Iteration 1 RMS(Cart)= 0.00028338 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000108 ClnCor: largest displacement from symmetrization is 6.97D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86522 -0.00005 0.00000 -0.00011 -0.00011 2.86511 R2 2.96209 0.00000 -0.00006 -0.00004 -0.00011 2.96199 R3 2.91017 0.00003 0.00004 0.00012 0.00016 2.91033 R4 2.04920 -0.00001 -0.00006 0.00003 -0.00004 2.04916 R5 2.51610 0.00000 0.00002 0.00002 0.00004 2.51614 R6 2.04059 -0.00001 -0.00005 0.00001 -0.00005 2.04054 R7 2.86522 -0.00005 0.00000 -0.00011 -0.00011 2.86511 R8 2.04059 -0.00001 -0.00005 0.00001 -0.00005 2.04054 R9 2.96209 0.00000 -0.00006 -0.00004 -0.00011 2.96199 R10 2.91017 0.00003 0.00004 0.00012 0.00016 2.91033 R11 2.04920 -0.00001 -0.00006 0.00003 -0.00004 2.04916 R12 2.89389 -0.00001 0.00010 0.00000 0.00010 2.89399 R13 2.85006 0.00007 -0.00002 0.00025 0.00024 2.85029 R14 2.05570 -0.00002 -0.00006 -0.00003 -0.00009 2.05561 R15 2.05570 -0.00002 -0.00006 -0.00003 -0.00009 2.05561 R16 2.85006 0.00007 -0.00002 0.00025 0.00024 2.85029 R17 2.60584 -0.00013 -0.00002 -0.00042 -0.00043 2.60541 R18 2.24036 -0.00012 0.00000 -0.00009 -0.00010 2.24026 R19 2.60584 -0.00013 -0.00002 -0.00042 -0.00043 2.60541 R20 2.24036 -0.00012 0.00000 -0.00009 -0.00010 2.24026 R21 2.06133 -0.00006 -0.00007 -0.00009 -0.00015 2.06117 R22 2.05578 -0.00001 -0.00004 0.00001 -0.00003 2.05575 A1 1.85861 0.00001 0.00003 0.00009 0.00012 1.85874 A2 1.75235 -0.00002 -0.00015 -0.00014 -0.00028 1.75207 A3 2.03718 0.00000 -0.00003 0.00002 0.00000 2.03718 A4 1.72855 0.00001 0.00010 0.00022 0.00032 1.72886 A5 1.98355 -0.00001 0.00006 -0.00022 -0.00016 1.98338 A6 2.06349 0.00001 -0.00001 0.00006 0.00005 2.06354 A7 1.87921 0.00001 0.00002 -0.00001 0.00000 1.87922 A8 2.17478 0.00001 -0.00001 0.00014 0.00013 2.17491 A9 2.22257 -0.00002 0.00000 -0.00016 -0.00016 2.22241 A10 1.87921 0.00001 0.00002 -0.00001 0.00000 1.87922 A11 2.22257 -0.00002 0.00000 -0.00016 -0.00016 2.22241 A12 2.17478 0.00001 -0.00001 0.00014 0.00013 2.17491 A13 1.85861 0.00001 0.00003 0.00009 0.00012 1.85874 A14 1.75235 -0.00002 -0.00015 -0.00014 -0.00028 1.75207 A15 2.03718 0.00000 -0.00003 0.00002 0.00000 2.03718 A16 1.72855 0.00001 0.00010 0.00022 0.00032 1.72886 A17 1.98355 -0.00001 0.00006 -0.00022 -0.00016 1.98338 A18 2.06349 0.00001 -0.00001 0.00006 0.00005 2.06354 A19 1.80272 0.00001 0.00001 -0.00002 -0.00001 1.80271 A20 1.98653 0.00002 0.00008 -0.00012 -0.00004 1.98649 A21 1.93724 -0.00001 0.00006 -0.00003 0.00003 1.93727 A22 1.82302 -0.00005 0.00000 -0.00020 -0.00020 1.82282 A23 2.00214 0.00001 -0.00006 0.00004 -0.00002 2.00212 A24 1.90968 0.00002 -0.00008 0.00028 0.00021 1.90989 A25 1.80272 0.00001 0.00001 -0.00002 -0.00001 1.80271 A26 1.93724 -0.00001 0.00006 -0.00003 0.00003 1.93727 A27 1.98653 0.00002 0.00008 -0.00012 -0.00004 1.98649 A28 2.00214 0.00001 -0.00006 0.00004 -0.00002 2.00212 A29 1.82302 -0.00005 0.00000 -0.00020 -0.00020 1.82282 A30 1.90968 0.00002 -0.00008 0.00028 0.00021 1.90989 A31 1.91345 0.00005 -0.00004 0.00029 0.00025 1.91370 A32 2.24815 0.00003 -0.00001 0.00004 0.00003 2.24818 A33 2.12147 -0.00008 0.00005 -0.00033 -0.00029 2.12119 A34 1.95184 -0.00001 0.00007 -0.00019 -0.00011 1.95173 A35 1.91345 0.00005 -0.00004 0.00029 0.00025 1.91370 A36 2.24815 0.00003 -0.00001 0.00004 0.00003 2.24818 A37 2.12147 -0.00008 0.00005 -0.00033 -0.00029 2.12119 A38 1.64003 -0.00001 0.00003 -0.00015 -0.00012 1.63991 A39 1.97913 -0.00002 -0.00001 -0.00008 -0.00009 1.97904 A40 1.96286 0.00002 0.00002 0.00007 0.00009 1.96295 A41 1.97913 -0.00002 -0.00001 -0.00008 -0.00009 1.97904 A42 1.96286 0.00002 0.00002 0.00007 0.00009 1.96295 A43 1.92585 0.00001 -0.00004 0.00012 0.00008 1.92593 D1 -1.21760 0.00001 0.00003 0.00002 0.00005 -1.21755 D2 1.80819 -0.00001 0.00008 -0.00024 -0.00016 1.80803 D3 0.57595 0.00002 0.00009 0.00023 0.00032 0.57628 D4 -2.68144 0.00000 0.00014 -0.00003 0.00012 -2.68133 D5 2.82937 0.00002 -0.00006 0.00022 0.00016 2.82953 D6 -0.42803 0.00000 -0.00001 -0.00004 -0.00005 -0.42807 D7 1.16451 -0.00001 -0.00003 -0.00001 -0.00005 1.16446 D8 -2.96457 -0.00001 -0.00007 0.00001 -0.00006 -2.96464 D9 -0.80102 0.00003 -0.00007 0.00028 0.00021 -0.80081 D10 -0.64635 0.00000 0.00008 0.00003 0.00012 -0.64623 D11 1.50775 0.00001 0.00005 0.00006 0.00010 1.50785 D12 -2.61188 0.00005 0.00005 0.00033 0.00037 -2.61151 D13 -2.85132 -0.00002 0.00000 -0.00007 -0.00007 -2.85140 D14 -0.69722 -0.00001 -0.00004 -0.00005 -0.00009 -0.69731 D15 1.46633 0.00003 -0.00004 0.00022 0.00019 1.46651 D16 -0.86435 -0.00003 -0.00018 -0.00032 -0.00050 -0.86485 D17 -2.91730 0.00000 -0.00019 -0.00013 -0.00031 -2.91762 D18 1.16555 -0.00001 -0.00014 -0.00029 -0.00043 1.16511 D19 1.03370 -0.00002 -0.00016 -0.00020 -0.00036 1.03333 D20 -1.01926 0.00001 -0.00016 -0.00001 -0.00017 -1.01944 D21 3.06359 0.00000 -0.00012 -0.00017 -0.00029 3.06329 D22 -3.10063 -0.00002 -0.00002 -0.00028 -0.00030 -3.10093 D23 1.12960 0.00001 -0.00002 -0.00009 -0.00011 1.12948 D24 -1.07074 0.00000 0.00002 -0.00025 -0.00023 -1.07097 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.02168 -0.00002 0.00005 -0.00024 -0.00019 3.02149 D27 -3.02168 0.00002 -0.00005 0.00024 0.00019 -3.02149 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.21760 -0.00001 -0.00003 -0.00002 -0.00005 1.21755 D30 -0.57595 -0.00002 -0.00009 -0.00023 -0.00032 -0.57628 D31 -2.82937 -0.00002 0.00006 -0.00022 -0.00016 -2.82953 D32 -1.80819 0.00001 -0.00008 0.00024 0.00016 -1.80803 D33 2.68144 0.00000 -0.00014 0.00003 -0.00012 2.68133 D34 0.42803 0.00000 0.00001 0.00004 0.00005 0.42807 D35 -1.16451 0.00001 0.00003 0.00001 0.00005 -1.16446 D36 0.80102 -0.00003 0.00007 -0.00028 -0.00021 0.80081 D37 2.96457 0.00001 0.00007 -0.00001 0.00006 2.96464 D38 0.64635 0.00000 -0.00008 -0.00003 -0.00012 0.64623 D39 2.61188 -0.00005 -0.00005 -0.00033 -0.00037 2.61151 D40 -1.50775 -0.00001 -0.00005 -0.00006 -0.00010 -1.50785 D41 2.85132 0.00002 0.00000 0.00007 0.00007 2.85140 D42 -1.46633 -0.00003 0.00004 -0.00022 -0.00019 -1.46651 D43 0.69722 0.00001 0.00004 0.00005 0.00009 0.69731 D44 0.86435 0.00003 0.00018 0.00032 0.00050 0.86485 D45 2.91730 0.00000 0.00019 0.00013 0.00031 2.91762 D46 -1.16555 0.00001 0.00014 0.00029 0.00043 -1.16511 D47 -1.03370 0.00002 0.00016 0.00020 0.00036 -1.03333 D48 1.01926 -0.00001 0.00016 0.00001 0.00017 1.01944 D49 -3.06359 0.00000 0.00012 0.00017 0.00029 -3.06329 D50 3.10063 0.00002 0.00002 0.00028 0.00030 3.10093 D51 -1.12960 -0.00001 0.00002 0.00009 0.00011 -1.12948 D52 1.07074 0.00000 -0.00002 0.00025 0.00023 1.07097 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11061 0.00000 -0.00004 0.00002 -0.00002 -2.11063 D55 2.08219 0.00001 0.00009 -0.00022 -0.00013 2.08206 D56 -2.08219 -0.00001 -0.00009 0.00022 0.00013 -2.08206 D57 2.09038 0.00000 -0.00013 0.00024 0.00011 2.09050 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11061 0.00000 0.00004 -0.00002 0.00002 2.11063 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.09038 0.00000 0.00013 -0.00024 -0.00011 -2.09050 D62 -1.95473 0.00001 -0.00027 0.00000 -0.00026 -1.95500 D63 1.17026 0.00000 -0.00052 0.00007 -0.00045 1.16981 D64 -0.00144 0.00000 -0.00022 -0.00018 -0.00041 -0.00185 D65 3.12355 -0.00001 -0.00048 -0.00012 -0.00060 3.12295 D66 2.15008 -0.00001 -0.00034 -0.00010 -0.00044 2.14964 D67 -1.00812 -0.00002 -0.00059 -0.00004 -0.00062 -1.00874 D68 1.95473 -0.00001 0.00027 0.00000 0.00026 1.95500 D69 -1.17026 0.00000 0.00052 -0.00007 0.00045 -1.16981 D70 0.00144 0.00000 0.00022 0.00018 0.00041 0.00185 D71 -3.12355 0.00001 0.00048 0.00012 0.00060 -3.12295 D72 -2.15008 0.00001 0.00034 0.00010 0.00044 -2.14964 D73 1.00812 0.00002 0.00059 0.00004 0.00062 1.00874 D74 -0.00249 0.00000 -0.00039 -0.00032 -0.00071 -0.00320 D75 3.12392 -0.00001 -0.00062 -0.00025 -0.00087 3.12304 D76 0.00249 0.00000 0.00039 0.00032 0.00071 0.00320 D77 -3.12392 0.00001 0.00062 0.00025 0.00087 -3.12304 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001472 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-2.847765D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5675 -DE/DX = 0.0 ! ! R3 R(1,14) 1.54 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3315 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0798 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5162 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0798 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5675 -DE/DX = 0.0 ! ! R10 R(4,14) 1.54 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0844 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5314 -DE/DX = 0.0 ! ! R13 R(5,10) 1.5082 -DE/DX = 0.0001 ! ! R14 R(5,13) 1.0878 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0878 -DE/DX = 0.0 ! ! R16 R(6,8) 1.5082 -DE/DX = 0.0001 ! ! R17 R(8,9) 1.379 -DE/DX = -0.0001 ! ! R18 R(8,12) 1.1855 -DE/DX = -0.0001 ! ! R19 R(9,10) 1.379 -DE/DX = -0.0001 ! ! R20 R(10,11) 1.1855 -DE/DX = -0.0001 ! ! R21 R(14,15) 1.0908 -DE/DX = -0.0001 ! ! R22 R(14,16) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.4908 -DE/DX = 0.0 ! ! A2 A(2,1,14) 100.4024 -DE/DX = 0.0 ! ! A3 A(2,1,20) 116.7218 -DE/DX = 0.0 ! ! A4 A(6,1,14) 99.0384 -DE/DX = 0.0 ! ! A5 A(6,1,20) 113.6488 -DE/DX = 0.0 ! ! A6 A(14,1,20) 118.2293 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.671 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.6058 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.3437 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.671 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.3437 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.6058 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.4908 -DE/DX = 0.0 ! ! A14 A(3,4,14) 100.4024 -DE/DX = 0.0 ! ! A15 A(3,4,17) 116.7218 -DE/DX = 0.0 ! ! A16 A(5,4,14) 99.0384 -DE/DX = 0.0 ! ! A17 A(5,4,17) 113.6488 -DE/DX = 0.0 ! ! A18 A(14,4,17) 118.2293 -DE/DX = 0.0 ! ! A19 A(4,5,6) 103.2885 -DE/DX = 0.0 ! ! A20 A(4,5,10) 113.8196 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9956 -DE/DX = 0.0 ! ! A22 A(6,5,10) 104.4514 -DE/DX = 0.0 ! ! A23 A(6,5,13) 114.7143 -DE/DX = 0.0 ! ! A24 A(10,5,13) 109.4165 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.2885 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.9956 -DE/DX = 0.0 ! ! A27 A(1,6,8) 113.8196 -DE/DX = 0.0 ! ! A28 A(5,6,7) 114.7143 -DE/DX = 0.0 ! ! A29 A(5,6,8) 104.4514 -DE/DX = 0.0 ! ! A30 A(7,6,8) 109.4165 -DE/DX = 0.0 ! ! A31 A(6,8,9) 109.6324 -DE/DX = 0.0001 ! ! A32 A(6,8,12) 128.8094 -DE/DX = 0.0 ! ! A33 A(9,8,12) 121.5514 -DE/DX = -0.0001 ! ! A34 A(8,9,10) 111.8321 -DE/DX = 0.0 ! ! A35 A(5,10,9) 109.6324 -DE/DX = 0.0001 ! ! A36 A(5,10,11) 128.8094 -DE/DX = 0.0 ! ! A37 A(9,10,11) 121.5514 -DE/DX = -0.0001 ! ! A38 A(1,14,4) 93.9669 -DE/DX = 0.0 ! ! A39 A(1,14,15) 113.3959 -DE/DX = 0.0 ! ! A40 A(1,14,16) 112.4637 -DE/DX = 0.0 ! ! A41 A(4,14,15) 113.3959 -DE/DX = 0.0 ! ! A42 A(4,14,16) 112.4637 -DE/DX = 0.0 ! ! A43 A(15,14,16) 110.3429 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -69.7634 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 103.6016 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 32.9997 -DE/DX = 0.0 ! ! D4 D(14,1,2,19) -153.6353 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 162.1108 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -24.5242 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 66.7215 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -169.8576 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -45.8951 -DE/DX = 0.0 ! ! D10 D(14,1,6,5) -37.0331 -DE/DX = 0.0 ! ! D11 D(14,1,6,7) 86.3877 -DE/DX = 0.0 ! ! D12 D(14,1,6,8) -149.6498 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -163.3689 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -39.948 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 84.0144 -DE/DX = 0.0 ! ! D16 D(2,1,14,4) -49.5234 -DE/DX = 0.0 ! ! D17 D(2,1,14,15) -167.1492 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) 66.7809 -DE/DX = 0.0 ! ! D19 D(6,1,14,4) 59.2264 -DE/DX = 0.0 ! ! D20 D(6,1,14,15) -58.3995 -DE/DX = 0.0 ! ! D21 D(6,1,14,16) 175.5307 -DE/DX = 0.0 ! ! D22 D(20,1,14,4) -177.6531 -DE/DX = 0.0 ! ! D23 D(20,1,14,15) 64.721 -DE/DX = 0.0 ! ! D24 D(20,1,14,16) -61.3488 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 173.1296 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -173.1296 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 69.7634 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -32.9997 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -162.1108 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) -103.6016 -DE/DX = 0.0 ! ! D33 D(18,3,4,14) 153.6353 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 24.5242 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -66.7215 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 45.8951 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 169.8576 -DE/DX = 0.0 ! ! D38 D(14,4,5,6) 37.0331 -DE/DX = 0.0 ! ! D39 D(14,4,5,10) 149.6498 -DE/DX = 0.0 ! ! D40 D(14,4,5,13) -86.3877 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 163.3689 -DE/DX = 0.0 ! ! D42 D(17,4,5,10) -84.0144 -DE/DX = 0.0 ! ! D43 D(17,4,5,13) 39.948 -DE/DX = 0.0 ! ! D44 D(3,4,14,1) 49.5234 -DE/DX = 0.0 ! ! D45 D(3,4,14,15) 167.1492 -DE/DX = 0.0 ! ! D46 D(3,4,14,16) -66.7809 -DE/DX = 0.0 ! ! D47 D(5,4,14,1) -59.2264 -DE/DX = 0.0 ! ! D48 D(5,4,14,15) 58.3995 -DE/DX = 0.0 ! ! D49 D(5,4,14,16) -175.5307 -DE/DX = 0.0 ! ! D50 D(17,4,14,1) 177.6531 -DE/DX = 0.0 ! ! D51 D(17,4,14,15) -64.721 -DE/DX = 0.0 ! ! D52 D(17,4,14,16) 61.3488 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -120.929 -DE/DX = 0.0 ! ! D55 D(4,5,6,8) 119.3008 -DE/DX = 0.0 ! ! D56 D(10,5,6,1) -119.3008 -DE/DX = 0.0 ! ! D57 D(10,5,6,7) 119.7702 -DE/DX = 0.0 ! ! D58 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 120.929 -DE/DX = 0.0 ! ! D60 D(13,5,6,7) 0.0 -DE/DX = 0.0 ! ! D61 D(13,5,6,8) -119.7702 -DE/DX = 0.0 ! ! D62 D(4,5,10,9) -111.998 -DE/DX = 0.0 ! ! D63 D(4,5,10,11) 67.0507 -DE/DX = 0.0 ! ! D64 D(6,5,10,9) -0.0826 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) 178.966 -DE/DX = 0.0 ! ! D66 D(13,5,10,9) 123.1903 -DE/DX = 0.0 ! ! D67 D(13,5,10,11) -57.761 -DE/DX = 0.0 ! ! D68 D(1,6,8,9) 111.998 -DE/DX = 0.0 ! ! D69 D(1,6,8,12) -67.0507 -DE/DX = 0.0 ! ! D70 D(5,6,8,9) 0.0826 -DE/DX = 0.0 ! ! D71 D(5,6,8,12) -178.966 -DE/DX = 0.0 ! ! D72 D(7,6,8,9) -123.1903 -DE/DX = 0.0 ! ! D73 D(7,6,8,12) 57.761 -DE/DX = 0.0 ! ! D74 D(6,8,9,10) -0.1428 -DE/DX = 0.0 ! ! D75 D(12,8,9,10) 178.9873 -DE/DX = 0.0 ! ! D76 D(8,9,10,5) 0.1428 -DE/DX = 0.0 ! ! D77 D(8,9,10,11) -178.9873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002535 -0.039001 0.000379 2 6 0 0.001218 0.006063 1.515919 3 6 0 1.269448 0.006063 1.921366 4 6 0 2.147543 -0.039001 0.686129 5 6 0 1.994827 1.352383 -0.019346 6 6 0 0.536175 1.352383 -0.485670 7 1 0 0.401807 1.468083 -1.558952 8 6 0 -0.086830 2.526480 0.227061 9 8 0 0.861509 3.148840 1.011171 10 6 0 2.088836 2.526480 0.922611 11 8 0 3.024783 2.909682 1.541226 12 8 0 -1.208060 2.909682 0.188006 13 1 0 2.726888 1.468083 -0.815634 14 6 0 1.265207 -0.883843 -0.251589 15 1 0 1.597333 -0.867157 -1.290471 16 1 0 1.154810 -1.909529 0.093732 17 1 0 3.178494 -0.342146 0.831542 18 1 0 1.634923 0.135294 2.929219 19 1 0 -0.881133 0.135294 2.124847 20 1 0 -0.921575 -0.342146 -0.479231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516209 0.000000 3 C 2.301584 1.331463 0.000000 4 C 2.251957 2.301584 1.516209 0.000000 5 C 2.430137 2.853785 2.470853 1.567471 0.000000 6 C 1.567471 2.470853 2.853785 2.430137 1.531379 7 H 2.205048 3.428236 3.873360 3.218584 2.218442 8 C 2.577026 2.832210 3.326058 3.432908 2.402606 9 O 3.452806 3.297260 3.297260 3.452806 2.360854 10 C 3.432908 3.326058 2.832210 2.577026 1.508186 11 O 4.494767 4.192087 3.414193 3.193036 2.433388 12 O 3.193036 3.414193 4.192087 4.494767 3.567444 13 H 3.218584 3.873360 3.428236 2.205048 1.087831 14 C 1.539996 2.348123 2.348123 1.539996 2.363681 15 H 2.212582 3.344535 3.344535 2.212582 2.588459 16 H 2.198938 2.650072 2.650072 2.198938 3.370235 17 H 3.296884 3.268746 2.225628 1.084390 2.235286 18 H 3.357554 2.164049 1.079833 2.307512 3.210119 19 H 2.307512 1.079833 2.164049 3.357554 3.788141 20 H 1.084390 2.225628 3.268746 3.296884 3.404162 6 7 8 9 10 6 C 0.000000 7 H 1.087831 0.000000 8 C 1.508186 2.132794 0.000000 9 O 2.360854 3.105125 1.378951 0.000000 10 C 2.402606 3.181890 2.284143 1.378951 0.000000 11 O 3.567444 4.309213 3.399413 2.240069 1.185549 12 O 2.433388 2.778802 1.185549 2.240069 3.399413 13 H 2.218442 2.441008 3.181890 3.105125 2.132794 14 C 2.363681 2.825989 3.699650 4.245005 3.699650 15 H 2.588459 2.637178 4.081186 4.686921 4.081186 16 H 3.370235 3.834924 4.608430 5.149254 4.608430 17 H 3.404162 4.086732 4.388251 4.193765 3.069961 18 H 3.788141 4.841547 3.997982 3.654933 3.154407 19 H 3.210119 4.122213 3.154407 3.654933 3.997982 20 H 2.235286 2.488788 3.069961 4.193765 4.388251 11 12 13 14 15 11 O 0.000000 12 O 4.443891 0.000000 13 H 2.778802 4.309213 0.000000 14 C 4.549849 4.549849 2.825989 0.000000 15 H 4.931596 4.931596 2.637178 1.090808 0.000000 16 H 5.368132 5.368132 3.834924 1.087873 1.788403 17 H 3.331916 5.498216 2.488788 2.264348 2.697896 18 H 3.399333 4.826389 4.122213 3.360486 4.337292 19 H 4.826389 3.399333 4.841547 3.360486 4.337292 20 H 5.498216 3.331916 4.086732 2.264348 2.697896 16 17 18 19 20 16 H 0.000000 17 H 2.663898 0.000000 18 H 3.528710 2.647793 0.000000 19 H 3.528710 4.287325 2.641506 0.000000 20 H 2.663898 4.304496 4.287325 2.647793 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127278 1.364341 -1.125979 2 6 0 1.305300 1.177841 -0.665732 3 6 0 1.305300 1.177841 0.665732 4 6 0 -0.127278 1.364341 1.125979 5 6 0 -0.886223 0.041026 0.765689 6 6 0 -0.886223 0.041026 -0.765689 7 1 0 -1.874233 0.022159 -1.220504 8 6 0 -0.136997 -1.212617 -1.142072 9 8 0 0.257830 -1.876914 0.000000 10 6 0 -0.136997 -1.212617 1.142072 11 8 0 0.128172 -1.623816 2.221945 12 8 0 0.128172 -1.623816 -2.221945 13 1 0 -1.874233 0.022159 1.220504 14 6 0 -0.665888 2.266371 0.000000 15 1 0 -1.752945 2.356762 0.000000 16 1 0 -0.204478 3.251545 0.000000 17 1 0 -0.272124 1.683233 2.152248 18 1 0 2.137226 0.965976 1.320753 19 1 0 2.137226 0.965976 -1.320753 20 1 0 -0.272124 1.683233 -2.152248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4553366 1.1868748 0.8436947 ********************************************************************** 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") 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Alpha occ. eigenvalues -- -19.70038 -19.63798 -19.63798 -10.69423 -10.69420 Alpha occ. eigenvalues -- -10.58576 -10.58537 -10.58044 -10.58043 -10.56460 Alpha occ. eigenvalues -- -10.55973 -10.55858 -1.27840 -1.20852 -1.16483 Alpha occ. eigenvalues -- -1.03213 -0.90492 -0.86056 -0.83477 -0.77768 Alpha occ. eigenvalues -- -0.71909 -0.69087 -0.66072 -0.63235 -0.63174 Alpha occ. eigenvalues -- -0.60003 -0.57903 -0.55804 -0.54313 -0.52304 Alpha occ. eigenvalues -- -0.50699 -0.49981 -0.49926 -0.46574 -0.45810 Alpha occ. eigenvalues -- -0.44114 -0.43043 -0.42615 -0.40764 -0.40161 Alpha occ. eigenvalues -- -0.38020 -0.35916 -0.33066 Alpha virt. eigenvalues -- 0.00775 0.02376 0.02692 0.05421 0.08435 Alpha virt. eigenvalues -- 0.08859 0.09695 0.11601 0.11801 0.12258 Alpha virt. eigenvalues -- 0.13717 0.15484 0.15686 0.17758 0.19748 Alpha virt. eigenvalues -- 0.20507 0.20851 0.23884 0.24195 0.24475 Alpha virt. eigenvalues -- 0.26215 0.26498 0.28794 0.31092 0.31282 Alpha virt. eigenvalues -- 0.32505 0.32877 0.33355 0.34713 0.36484 Alpha virt. eigenvalues -- 0.38191 0.38259 0.39620 0.40478 0.41231 Alpha virt. eigenvalues -- 0.41894 0.42992 0.43744 0.44249 0.44300 Alpha virt. eigenvalues -- 0.44463 0.45343 0.45764 0.47558 0.48172 Alpha virt. eigenvalues -- 0.48462 0.48490 0.49660 0.49976 0.50733 Alpha virt. eigenvalues -- 0.51435 0.52246 0.54333 0.55354 0.57798 Alpha virt. eigenvalues -- 0.57861 0.58901 0.60678 0.61611 0.62638 Alpha virt. eigenvalues -- 0.64876 0.66707 0.67097 0.70737 0.70775 Alpha virt. eigenvalues -- 0.71439 0.72134 0.75802 0.75927 0.76207 Alpha virt. eigenvalues -- 0.80096 0.81751 0.82097 0.84530 0.87470 Alpha virt. eigenvalues -- 0.88165 0.88442 0.90073 0.90710 0.91598 Alpha virt. eigenvalues -- 0.91921 0.93187 0.95579 0.97312 0.99325 Alpha virt. eigenvalues -- 1.00767 1.00910 1.02367 1.02573 1.03439 Alpha virt. eigenvalues -- 1.05287 1.05678 1.06124 1.08469 1.08968 Alpha virt. eigenvalues -- 1.09083 1.10756 1.10770 1.12885 1.14163 Alpha virt. eigenvalues -- 1.16241 1.16632 1.17688 1.17757 1.19977 Alpha virt. eigenvalues -- 1.20067 1.21324 1.21758 1.23870 1.24719 Alpha virt. eigenvalues -- 1.26300 1.26469 1.28803 1.28980 1.29485 Alpha virt. eigenvalues -- 1.33795 1.34354 1.34623 1.35602 1.37476 Alpha virt. eigenvalues -- 1.38061 1.38823 1.40286 1.41109 1.43352 Alpha virt. eigenvalues -- 1.43821 1.45201 1.45626 1.48395 1.50084 Alpha virt. eigenvalues -- 1.50399 1.51811 1.52707 1.53382 1.56471 Alpha virt. eigenvalues -- 1.57028 1.60174 1.61284 1.62521 1.64899 Alpha virt. eigenvalues -- 1.65642 1.70398 1.71200 1.71371 1.74897 Alpha virt. eigenvalues -- 1.75643 1.77739 1.82683 1.83651 1.84359 Alpha virt. eigenvalues -- 1.87163 1.88170 1.89138 1.96654 2.02898 Alpha virt. eigenvalues -- 2.07600 2.10233 2.10362 2.14723 2.16274 Alpha virt. eigenvalues -- 2.17286 2.18143 2.18293 2.21862 2.24122 Alpha virt. eigenvalues -- 2.24774 2.28885 2.29840 2.31892 2.36408 Alpha virt. eigenvalues -- 2.37287 2.39350 2.40032 2.42464 2.43695 Alpha virt. eigenvalues -- 2.44170 2.47439 2.49202 2.49882 2.51098 Alpha virt. eigenvalues -- 2.52429 2.53746 2.53917 2.55065 2.55253 Alpha virt. eigenvalues -- 2.57630 2.58266 2.59608 2.60304 2.61295 Alpha virt. eigenvalues -- 2.62493 2.62974 2.66291 2.68337 2.68625 Alpha virt. eigenvalues -- 2.70613 2.74148 2.74439 2.75702 2.75977 Alpha virt. eigenvalues -- 2.77056 2.80347 2.81639 2.82314 2.83974 Alpha virt. eigenvalues -- 2.85669 2.87957 2.88567 2.90408 2.91801 Alpha virt. eigenvalues -- 2.92905 2.94490 2.96080 2.96218 2.97356 Alpha virt. eigenvalues -- 2.98679 2.99526 3.01265 3.01516 3.04373 Alpha virt. eigenvalues -- 3.04515 3.05961 3.06991 3.08247 3.08282 Alpha virt. eigenvalues -- 3.09129 3.10393 3.13374 3.14015 3.15655 Alpha virt. eigenvalues -- 3.17572 3.17823 3.20044 3.20126 3.21304 Alpha virt. eigenvalues -- 3.21691 3.23334 3.24250 3.24999 3.26403 Alpha virt. eigenvalues -- 3.28162 3.28186 3.31211 3.31669 3.32470 Alpha virt. eigenvalues -- 3.33120 3.33609 3.35837 3.37590 3.38061 Alpha virt. eigenvalues -- 3.39202 3.40573 3.42039 3.42721 3.44818 Alpha virt. eigenvalues -- 3.45326 3.46501 3.48196 3.49279 3.51126 Alpha virt. eigenvalues -- 3.52445 3.54119 3.55899 3.56581 3.56849 Alpha virt. eigenvalues -- 3.56900 3.58530 3.60801 3.61887 3.64714 Alpha virt. eigenvalues -- 3.66945 3.67676 3.68809 3.68867 3.69822 Alpha virt. eigenvalues -- 3.72701 3.73746 3.74058 3.75724 3.78437 Alpha virt. eigenvalues -- 3.79312 3.82434 3.83012 3.83074 3.86129 Alpha virt. eigenvalues -- 3.86731 3.87688 3.89265 3.90019 3.90890 Alpha virt. eigenvalues -- 3.92467 3.93657 3.97130 3.98405 4.00532 Alpha virt. eigenvalues -- 4.00680 4.02303 4.05156 4.05160 4.06694 Alpha virt. eigenvalues -- 4.07403 4.08369 4.08423 4.10500 4.11776 Alpha virt. eigenvalues -- 4.13699 4.14302 4.14383 4.15626 4.17812 Alpha virt. eigenvalues -- 4.19883 4.21134 4.21407 4.22582 4.24077 Alpha virt. eigenvalues -- 4.24123 4.27350 4.28586 4.29250 4.30468 Alpha virt. eigenvalues -- 4.31483 4.34396 4.36308 4.37110 4.40663 Alpha virt. eigenvalues -- 4.41207 4.43495 4.44298 4.45729 4.48704 Alpha virt. eigenvalues -- 4.49082 4.51371 4.52971 4.56249 4.59186 Alpha virt. eigenvalues -- 4.59600 4.60702 4.63445 4.66985 4.69382 Alpha virt. eigenvalues -- 4.69501 4.73742 4.74482 4.75797 4.78695 Alpha virt. eigenvalues -- 4.80588 4.84002 4.88227 4.88549 4.90272 Alpha virt. eigenvalues -- 4.93084 4.96291 4.97733 5.01475 5.02403 Alpha virt. eigenvalues -- 5.03918 5.04047 5.04813 5.07497 5.09865 Alpha virt. eigenvalues -- 5.10133 5.15007 5.17066 5.18428 5.19142 Alpha virt. eigenvalues -- 5.19745 5.20477 5.23195 5.23886 5.24618 Alpha virt. eigenvalues -- 5.27306 5.30705 5.36047 5.37639 5.41089 Alpha virt. eigenvalues -- 5.42602 5.45081 5.45121 5.48494 5.51321 Alpha virt. eigenvalues -- 5.54424 5.60731 5.60993 5.66289 5.66342 Alpha virt. eigenvalues -- 5.67721 5.76095 5.80170 5.85471 5.91029 Alpha virt. eigenvalues -- 5.95295 5.97409 5.99857 6.01798 6.17117 Alpha virt. eigenvalues -- 6.22064 6.23340 6.25726 6.29791 6.38740 Alpha virt. eigenvalues -- 6.38817 6.42119 6.43202 6.52818 6.67344 Alpha virt. eigenvalues -- 6.69655 6.76422 6.82396 6.82518 6.87486 Alpha virt. eigenvalues -- 6.92009 7.01303 7.02972 7.09470 7.13451 Alpha virt. eigenvalues -- 7.22846 7.37709 9.25311 10.25017 10.68001 Alpha virt. eigenvalues -- 11.45309 11.76732 12.18095 12.36014 12.85628 Alpha virt. eigenvalues -- 12.88012 13.56291 13.89135 13.99785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190954 0.272567 -0.090098 -0.114463 -0.027480 0.214189 2 C 0.272567 5.233309 0.563858 -0.090098 -0.018781 -0.026973 3 C -0.090098 0.563858 5.233309 0.272567 -0.026973 -0.018781 4 C -0.114463 -0.090098 0.272567 5.190954 0.214189 -0.027480 5 C -0.027480 -0.018781 -0.026973 0.214189 5.683057 0.136459 6 C 0.214189 -0.026973 -0.018781 -0.027480 0.136459 5.683057 7 H -0.021012 0.006027 0.000003 0.005409 -0.027278 0.378256 8 C -0.020261 -0.003885 0.001160 0.009233 -0.051451 0.242786 9 O 0.004042 -0.001219 -0.001219 0.004042 -0.115560 -0.115560 10 C 0.009233 0.001160 -0.003885 -0.020261 0.242786 -0.051451 11 O -0.000745 -0.000233 -0.001709 0.008240 -0.102967 0.005551 12 O 0.008240 -0.001709 -0.000233 -0.000745 0.005551 -0.102967 13 H 0.005409 0.000003 0.006027 -0.021012 0.378256 -0.027278 14 C 0.308705 -0.057653 -0.057653 0.308705 -0.057610 -0.057610 15 H -0.044980 0.008128 0.008128 -0.044980 0.000239 0.000239 16 H -0.033161 0.000143 0.000143 -0.033161 0.008448 0.008448 17 H 0.008679 0.003423 -0.025390 0.395904 -0.031219 0.005119 18 H 0.009835 -0.049407 0.403749 -0.037834 0.003265 -0.002227 19 H -0.037834 0.403749 -0.049407 0.009835 -0.002227 0.003265 20 H 0.395904 -0.025390 0.003423 0.008679 0.005119 -0.031219 7 8 9 10 11 12 1 C -0.021012 -0.020261 0.004042 0.009233 -0.000745 0.008240 2 C 0.006027 -0.003885 -0.001219 0.001160 -0.000233 -0.001709 3 C 0.000003 0.001160 -0.001219 -0.003885 -0.001709 -0.000233 4 C 0.005409 0.009233 0.004042 -0.020261 0.008240 -0.000745 5 C -0.027278 -0.051451 -0.115560 0.242786 -0.102967 0.005551 6 C 0.378256 0.242786 -0.115560 -0.051451 0.005551 -0.102967 7 H 0.477050 -0.011668 0.001800 0.004521 -0.000053 -0.001166 8 C -0.011668 4.389127 0.367169 -0.036037 0.002234 0.789877 9 O 0.001800 0.367169 7.833012 0.367169 -0.092282 -0.092282 10 C 0.004521 -0.036037 0.367169 4.389127 0.789877 0.002234 11 O -0.000053 0.002234 -0.092282 0.789877 7.681636 -0.000097 12 O -0.001166 0.789877 -0.092282 0.002234 -0.000097 7.681636 13 H -0.004890 0.004521 0.001800 -0.011668 -0.001166 -0.000053 14 C -0.007106 0.002250 -0.001488 0.002250 0.000453 0.000453 15 H -0.000298 0.000503 -0.000038 0.000503 -0.000019 -0.000019 16 H -0.000037 -0.000181 0.000026 -0.000181 -0.000001 -0.000001 17 H -0.000234 -0.000204 0.000168 -0.000477 0.002255 0.000004 18 H 0.000037 -0.000195 -0.000509 0.002352 0.000399 0.000018 19 H -0.000185 0.002352 -0.000509 -0.000195 0.000018 0.000399 20 H -0.003525 -0.000477 0.000168 -0.000204 0.000004 0.002255 13 14 15 16 17 18 1 C 0.005409 0.308705 -0.044980 -0.033161 0.008679 0.009835 2 C 0.000003 -0.057653 0.008128 0.000143 0.003423 -0.049407 3 C 0.006027 -0.057653 0.008128 0.000143 -0.025390 0.403749 4 C -0.021012 0.308705 -0.044980 -0.033161 0.395904 -0.037834 5 C 0.378256 -0.057610 0.000239 0.008448 -0.031219 0.003265 6 C -0.027278 -0.057610 0.000239 0.008448 0.005119 -0.002227 7 H -0.004890 -0.007106 -0.000298 -0.000037 -0.000234 0.000037 8 C 0.004521 0.002250 0.000503 -0.000181 -0.000204 -0.000195 9 O 0.001800 -0.001488 -0.000038 0.000026 0.000168 -0.000509 10 C -0.011668 0.002250 0.000503 -0.000181 -0.000477 0.002352 11 O -0.001166 0.000453 -0.000019 -0.000001 0.002255 0.000399 12 O -0.000053 0.000453 -0.000019 -0.000001 0.000004 0.000018 13 H 0.477050 -0.007106 -0.000298 -0.000037 -0.003525 -0.000185 14 C -0.007106 5.136288 0.425817 0.407012 -0.026104 0.004922 15 H -0.000298 0.425817 0.532409 -0.024584 -0.002573 -0.000109 16 H -0.000037 0.407012 -0.024584 0.519280 -0.002353 -0.000189 17 H -0.003525 -0.026104 -0.002573 -0.002353 0.527819 -0.001406 18 H -0.000185 0.004922 -0.000109 -0.000189 -0.001406 0.495230 19 H 0.000037 0.004922 -0.000109 -0.000189 -0.000209 -0.003912 20 H -0.000234 -0.026104 -0.002573 -0.002353 -0.000039 -0.000209 19 20 1 C -0.037834 0.395904 2 C 0.403749 -0.025390 3 C -0.049407 0.003423 4 C 0.009835 0.008679 5 C -0.002227 0.005119 6 C 0.003265 -0.031219 7 H -0.000185 -0.003525 8 C 0.002352 -0.000477 9 O -0.000509 0.000168 10 C -0.000195 -0.000204 11 O 0.000018 0.000004 12 O 0.000399 0.002255 13 H 0.000037 -0.000234 14 C 0.004922 -0.026104 15 H -0.000109 -0.002573 16 H -0.000189 -0.002353 17 H -0.000209 -0.000039 18 H -0.003912 -0.000209 19 H 0.495230 -0.001406 20 H -0.001406 0.527819 Mulliken charges: 1 1 C -0.037726 2 C -0.217019 3 C -0.217019 4 C -0.037726 5 C -0.215824 6 C -0.215824 7 H 0.204348 8 C 0.313146 9 O -0.158729 10 C 0.313146 11 O -0.291394 12 O -0.291394 13 H 0.204348 14 C -0.303343 15 H 0.144614 16 H 0.152925 17 H 0.150364 18 H 0.176372 19 H 0.176372 20 H 0.150364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112638 2 C -0.040648 3 C -0.040648 4 C 0.112638 5 C -0.011476 6 C -0.011476 8 C 0.313146 9 O -0.158729 10 C 0.313146 11 O -0.291394 12 O -0.291394 14 C -0.005805 Electronic spatial extent (au): = 1491.1568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0793 Y= 4.5125 Z= 0.0000 Tot= 4.9685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2034 YY= -75.0012 ZZ= -77.7115 XY= 1.8565 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7686 YY= -3.0292 ZZ= -5.7394 XY= 1.8565 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4307 YYY= -0.8659 ZZZ= 0.0000 XYY= -8.5834 XXY= -6.4567 XXZ= 0.0000 XZZ= -1.5983 YZZ= 22.5105 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -296.6788 YYYY= -932.4054 ZZZZ= -752.6889 XXXY= -4.4391 XXXZ= 0.0000 YYYX= -3.0325 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -209.9437 XXZZ= -153.2920 YYZZ= -298.4712 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.5496 N-N= 7.275894541253D+02 E-N=-2.792993877161D+03 KE= 5.702323991621D+02 Symmetry A' KE= 3.409578398671D+02 Symmetry A" KE= 2.292745592950D+02 B after Tr= -0.001763 0.027486 0.005515 Rot= 0.999996 0.002699 0.000000 0.000863 Ang= 0.32 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 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,6,B7,1,A6,2,D5,0 O,8,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 O,10,B10,5,A9,6,D8,0 O,8,B11,6,A10,1,D9,0 H,5,B12,6,A11,1,D10,0 C,4,B13,5,A12,6,D11,0 H,14,B14,4,A13,5,D12,0 H,14,B15,4,A14,5,D13,0 H,4,B16,5,A15,6,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,3,A17,4,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.51620944 B2=1.33146345 B3=1.51620944 B4=1.56747107 B5=1.56747107 B6=1.08783101 B7=1.50818586 B8=1.37895115 B9=1.50818586 B10=1.18554895 B11=1.18554895 B12=1.08783101 B13=1.53999591 B14=1.09080839 B15=1.08787261 B16=1.08438992 B17=1.07983305 B18=1.07983305 B19=1.08438992 A1=107.67101365 A2=107.67101365 A3=106.49076705 A4=106.49076705 A5=110.99562486 A6=113.81962657 A7=109.63237884 A8=104.45144947 A9=128.80937091 A10=128.80937091 A11=114.71425664 A12=99.03844769 A13=113.39588826 A14=112.46373483 A15=113.64876543 A16=127.34369075 A17=127.34369075 A18=116.72184798 D1=0. D2=69.76336123 D3=-69.76336123 D4=-169.8575768 D5=-45.89514608 D6=111.99796456 D7=-119.30079047 D8=178.96603531 D9=-67.05071622 D10=120.92904569 D11=37.03314933 D12=58.39948109 D13=-175.53065827 D14=163.36888574 D15=173.1295963 D16=-173.1295963 D17=162.11080221 1\1\GINC-COMPUTE-0-11\FOpt\RM062X\CC-pVTZ\C9H8O3\ZDANOVSKAIA\27-May-20 16\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\8. Endo product (C9 H8O3)\\0,1\C,0.0047905458,-0.0375479797,-0.0066768845\C,0.0034743835,0 .0075157836,1.5088621617\C,1.2717044095,0.0075158375,1.9143094781\C,2. 1497987514,-0.0375478885,0.6790723904\C,1.9970824335,1.3538360552,-0.0 26401918\C,0.5384313086,1.3538359931,-0.4927259855\H,0.4040632,1.46953 6379,-1.566008307\C,-0.0845738381,2.5279332709,0.2200045169\O,0.863764 6215,3.1502933776,1.0041144188\C,2.0910915849,2.5279333634,0.915554763 4\O,3.0270389245,2.9111355542,1.5341701383\O,-1.2058040513,2.911135374 2,0.1809496733\H,2.7291438316,1.4695364779,-0.8226907042\C,1.267463137 6,-0.8823896575,-0.2586448625\H,1.5995891036,-0.8657036626,-1.29752736 67\H,1.1570657294,-1.9080761714,0.086675867\H,3.1807497366,-0.34069238 51,0.8244855058\H,1.6371786988,0.1367470245,2.922162272\H,-0.878877474 5,0.1367469175,2.1177906654\H,-0.9193189646,-0.3406925594,-0.486287633 3\\Version=EM64L-G09RevD.01\State=1-A'\HF=-573.4216959\RMSD=9.398e-09\ RMSF=4.971e-05\Dipole=0.3009415,-1.686525,-0.941338\Quadrupole=-3.2997 5,-1.8982178,5.1979678,0.6729692,-3.0259489,-2.1050328\PG=CS [SG(C1H2O 1),X(C8H6O2)]\\@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 4 hours 8 minutes 15.1 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 10:49:07 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567488/Gau-25533.chk" ------------------------ 8. Endo product (C9H8O3) ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0025346218,-0.0390011981,0.0003794618 C,0,0.0012184595,0.0060625652,1.515918508 C,0,1.2694484854,0.0060626191,1.9213658245 C,0,2.1475428273,-0.0390011069,0.6861287367 C,0,1.9948265095,1.3523828368,-0.0193455716 C,0,0.5361753846,1.3523827747,-0.4856696392 H,0,0.401807276,1.4680831606,-1.5589519606 C,0,-0.0868297621,2.5264800525,0.2270608632 O,0,0.8615086975,3.1488401592,1.0111707652 C,0,2.0888356609,2.526480145,0.9226111098 O,0,3.0247830005,2.9096823358,1.5412264847 O,0,-1.2080599753,2.9096821558,0.1880060197 H,0,2.7268879076,1.4680832595,-0.8156343579 C,0,1.2652072135,-0.8838428759,-0.2515885162 H,0,1.5973331796,-0.867156881,-1.2904710203 H,0,1.1548098054,-1.9095293898,0.0937322133 H,0,3.1784938125,-0.3421456035,0.8315418522 H,0,1.6349227748,0.1352938061,2.9292186184 H,0,-0.8811333985,0.1352936991,2.1248470118 H,0,-0.9215748887,-0.3421457778,-0.4792312869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5675 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0844 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3315 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0798 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5162 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0798 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5675 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.54 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5314 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.5082 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0878 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0878 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.5082 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.379 calculate D2E/DX2 analytically ! ! R18 R(8,12) 1.1855 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.379 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.1855 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0908 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 106.4908 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 100.4024 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 116.7218 calculate D2E/DX2 analytically ! ! A4 A(6,1,14) 99.0384 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 113.6488 calculate D2E/DX2 analytically ! ! A6 A(14,1,20) 118.2293 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.671 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 124.6058 calculate D2E/DX2 analytically ! ! A9 A(3,2,19) 127.3437 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.671 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 127.3437 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 124.6058 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.4908 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 100.4024 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 116.7218 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 99.0384 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 113.6488 calculate D2E/DX2 analytically ! ! A18 A(14,4,17) 118.2293 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 103.2885 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 113.8196 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9956 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 104.4514 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 114.7143 calculate D2E/DX2 analytically ! ! A24 A(10,5,13) 109.4165 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.2885 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 110.9956 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 113.8196 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 114.7143 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 104.4514 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 109.4165 calculate D2E/DX2 analytically ! ! A31 A(6,8,9) 109.6324 calculate D2E/DX2 analytically ! ! A32 A(6,8,12) 128.8094 calculate D2E/DX2 analytically ! ! A33 A(9,8,12) 121.5514 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 111.8321 calculate D2E/DX2 analytically ! ! A35 A(5,10,9) 109.6324 calculate D2E/DX2 analytically ! ! A36 A(5,10,11) 128.8094 calculate D2E/DX2 analytically ! ! A37 A(9,10,11) 121.5514 calculate D2E/DX2 analytically ! ! A38 A(1,14,4) 93.9669 calculate D2E/DX2 analytically ! ! A39 A(1,14,15) 113.3959 calculate D2E/DX2 analytically ! ! A40 A(1,14,16) 112.4637 calculate D2E/DX2 analytically ! ! A41 A(4,14,15) 113.3959 calculate D2E/DX2 analytically ! ! A42 A(4,14,16) 112.4637 calculate D2E/DX2 analytically ! ! A43 A(15,14,16) 110.3429 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -69.7634 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 103.6016 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 32.9997 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,19) -153.6353 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 162.1108 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) -24.5242 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 66.7215 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -169.8576 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -45.8951 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,5) -37.0331 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,7) 86.3877 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,8) -149.6498 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) -163.3689 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) -39.948 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 84.0144 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,4) -49.5234 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,15) -167.1492 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) 66.7809 calculate D2E/DX2 analytically ! ! D19 D(6,1,14,4) 59.2264 calculate D2E/DX2 analytically ! ! D20 D(6,1,14,15) -58.3995 calculate D2E/DX2 analytically ! ! D21 D(6,1,14,16) 175.5307 calculate D2E/DX2 analytically ! ! D22 D(20,1,14,4) -177.6531 calculate D2E/DX2 analytically ! ! D23 D(20,1,14,15) 64.721 calculate D2E/DX2 analytically ! ! D24 D(20,1,14,16) -61.3488 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,18) 173.1296 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,4) -173.1296 calculate D2E/DX2 analytically ! ! D28 D(19,2,3,18) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 69.7634 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -32.9997 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -162.1108 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,5) -103.6016 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,14) 153.6353 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,17) 24.5242 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -66.7215 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,10) 45.8951 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 169.8576 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,6) 37.0331 calculate D2E/DX2 analytically ! ! D39 D(14,4,5,10) 149.6498 calculate D2E/DX2 analytically ! ! D40 D(14,4,5,13) -86.3877 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 163.3689 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,10) -84.0144 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,13) 39.948 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,1) 49.5234 calculate D2E/DX2 analytically ! ! D45 D(3,4,14,15) 167.1492 calculate D2E/DX2 analytically ! ! D46 D(3,4,14,16) -66.7809 calculate D2E/DX2 analytically ! ! D47 D(5,4,14,1) -59.2264 calculate D2E/DX2 analytically ! ! D48 D(5,4,14,15) 58.3995 calculate D2E/DX2 analytically ! ! D49 D(5,4,14,16) -175.5307 calculate D2E/DX2 analytically ! ! D50 D(17,4,14,1) 177.6531 calculate D2E/DX2 analytically ! ! D51 D(17,4,14,15) -64.721 calculate D2E/DX2 analytically ! ! D52 D(17,4,14,16) 61.3488 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -120.929 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,8) 119.3008 calculate D2E/DX2 analytically ! ! D56 D(10,5,6,1) -119.3008 calculate D2E/DX2 analytically ! ! D57 D(10,5,6,7) 119.7702 calculate D2E/DX2 analytically ! ! D58 D(10,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) 120.929 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,8) -119.7702 calculate D2E/DX2 analytically ! ! D62 D(4,5,10,9) -111.998 calculate D2E/DX2 analytically ! ! D63 D(4,5,10,11) 67.0507 calculate D2E/DX2 analytically ! ! D64 D(6,5,10,9) -0.0826 calculate D2E/DX2 analytically ! ! D65 D(6,5,10,11) 178.966 calculate D2E/DX2 analytically ! ! D66 D(13,5,10,9) 123.1903 calculate D2E/DX2 analytically ! ! D67 D(13,5,10,11) -57.761 calculate D2E/DX2 analytically ! ! D68 D(1,6,8,9) 111.998 calculate D2E/DX2 analytically ! ! D69 D(1,6,8,12) -67.0507 calculate D2E/DX2 analytically ! ! D70 D(5,6,8,9) 0.0826 calculate D2E/DX2 analytically ! ! D71 D(5,6,8,12) -178.966 calculate D2E/DX2 analytically ! ! D72 D(7,6,8,9) -123.1903 calculate D2E/DX2 analytically ! ! D73 D(7,6,8,12) 57.761 calculate D2E/DX2 analytically ! ! D74 D(6,8,9,10) -0.1428 calculate D2E/DX2 analytically ! ! D75 D(12,8,9,10) 178.9873 calculate D2E/DX2 analytically ! ! D76 D(8,9,10,5) 0.1428 calculate D2E/DX2 analytically ! ! D77 D(8,9,10,11) -178.9873 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002535 -0.039001 0.000379 2 6 0 0.001218 0.006063 1.515919 3 6 0 1.269448 0.006063 1.921366 4 6 0 2.147543 -0.039001 0.686129 5 6 0 1.994827 1.352383 -0.019346 6 6 0 0.536175 1.352383 -0.485670 7 1 0 0.401807 1.468083 -1.558952 8 6 0 -0.086830 2.526480 0.227061 9 8 0 0.861509 3.148840 1.011171 10 6 0 2.088836 2.526480 0.922611 11 8 0 3.024783 2.909682 1.541226 12 8 0 -1.208060 2.909682 0.188006 13 1 0 2.726888 1.468083 -0.815634 14 6 0 1.265207 -0.883843 -0.251589 15 1 0 1.597333 -0.867157 -1.290471 16 1 0 1.154810 -1.909529 0.093732 17 1 0 3.178494 -0.342146 0.831542 18 1 0 1.634923 0.135294 2.929219 19 1 0 -0.881133 0.135294 2.124847 20 1 0 -0.921575 -0.342146 -0.479231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516209 0.000000 3 C 2.301584 1.331463 0.000000 4 C 2.251957 2.301584 1.516209 0.000000 5 C 2.430137 2.853785 2.470853 1.567471 0.000000 6 C 1.567471 2.470853 2.853785 2.430137 1.531379 7 H 2.205048 3.428236 3.873360 3.218584 2.218442 8 C 2.577026 2.832210 3.326058 3.432908 2.402606 9 O 3.452806 3.297260 3.297260 3.452806 2.360854 10 C 3.432908 3.326058 2.832210 2.577026 1.508186 11 O 4.494767 4.192087 3.414193 3.193036 2.433388 12 O 3.193036 3.414193 4.192087 4.494767 3.567444 13 H 3.218584 3.873360 3.428236 2.205048 1.087831 14 C 1.539996 2.348123 2.348123 1.539996 2.363681 15 H 2.212582 3.344535 3.344535 2.212582 2.588459 16 H 2.198938 2.650072 2.650072 2.198938 3.370235 17 H 3.296884 3.268746 2.225628 1.084390 2.235286 18 H 3.357554 2.164049 1.079833 2.307512 3.210119 19 H 2.307512 1.079833 2.164049 3.357554 3.788141 20 H 1.084390 2.225628 3.268746 3.296884 3.404162 6 7 8 9 10 6 C 0.000000 7 H 1.087831 0.000000 8 C 1.508186 2.132794 0.000000 9 O 2.360854 3.105125 1.378951 0.000000 10 C 2.402606 3.181890 2.284143 1.378951 0.000000 11 O 3.567444 4.309213 3.399413 2.240069 1.185549 12 O 2.433388 2.778802 1.185549 2.240069 3.399413 13 H 2.218442 2.441008 3.181890 3.105125 2.132794 14 C 2.363681 2.825989 3.699650 4.245005 3.699650 15 H 2.588459 2.637178 4.081186 4.686921 4.081186 16 H 3.370235 3.834924 4.608430 5.149254 4.608430 17 H 3.404162 4.086732 4.388251 4.193765 3.069961 18 H 3.788141 4.841547 3.997982 3.654933 3.154407 19 H 3.210119 4.122213 3.154407 3.654933 3.997982 20 H 2.235286 2.488788 3.069961 4.193765 4.388251 11 12 13 14 15 11 O 0.000000 12 O 4.443891 0.000000 13 H 2.778802 4.309213 0.000000 14 C 4.549849 4.549849 2.825989 0.000000 15 H 4.931596 4.931596 2.637178 1.090808 0.000000 16 H 5.368132 5.368132 3.834924 1.087873 1.788403 17 H 3.331916 5.498216 2.488788 2.264348 2.697896 18 H 3.399333 4.826389 4.122213 3.360486 4.337292 19 H 4.826389 3.399333 4.841547 3.360486 4.337292 20 H 5.498216 3.331916 4.086732 2.264348 2.697896 16 17 18 19 20 16 H 0.000000 17 H 2.663898 0.000000 18 H 3.528710 2.647793 0.000000 19 H 3.528710 4.287325 2.641506 0.000000 20 H 2.663898 4.304496 4.287325 2.647793 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127278 1.364341 -1.125979 2 6 0 1.305300 1.177841 -0.665732 3 6 0 1.305300 1.177841 0.665732 4 6 0 -0.127278 1.364341 1.125979 5 6 0 -0.886223 0.041026 0.765689 6 6 0 -0.886223 0.041026 -0.765689 7 1 0 -1.874233 0.022159 -1.220504 8 6 0 -0.136997 -1.212617 -1.142072 9 8 0 0.257830 -1.876914 0.000000 10 6 0 -0.136997 -1.212617 1.142072 11 8 0 0.128172 -1.623816 2.221945 12 8 0 0.128172 -1.623816 -2.221945 13 1 0 -1.874233 0.022159 1.220504 14 6 0 -0.665888 2.266371 0.000000 15 1 0 -1.752945 2.356762 0.000000 16 1 0 -0.204478 3.251545 0.000000 17 1 0 -0.272124 1.683233 2.152248 18 1 0 2.137226 0.965976 1.320753 19 1 0 2.137226 0.965976 -1.320753 20 1 0 -0.272124 1.683233 -2.152248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4553366 1.1868748 0.8436947 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 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 727.5894541253 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 4.30D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 Initial guess from the checkpoint file: "/scratch/webmo-5066/567488/Gau-25533.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") 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) = -573.421695929 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 0.17405214D+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: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 4.73D-14 2.56D-09 XBig12= 6.43D+01 2.87D+00. AX will form 20 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 1 Test12= 4.73D-14 2.56D-09 XBig12= 1.11D+01 5.11D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 2 Test12= 4.73D-14 2.56D-09 XBig12= 5.28D-01 1.04D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 3 Test12= 4.73D-14 2.56D-09 XBig12= 1.20D-02 1.98D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 4 Test12= 4.73D-14 2.56D-09 XBig12= 1.45D-04 1.35D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 5 Test12= 4.73D-14 2.56D-09 XBig12= 1.42D-06 1.23D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 39 vectors produced by pass 6 Test12= 4.73D-14 2.56D-09 XBig12= 1.01D-08 8.38D-06. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 25 vectors produced by pass 7 Test12= 4.73D-14 2.56D-09 XBig12= 5.85D-11 6.80D-07. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 3 vectors produced by pass 8 Test12= 4.73D-14 2.56D-09 XBig12= 3.22D-13 4.45D-08. 2 vectors produced by pass 9 Test12= 4.73D-14 2.56D-09 XBig12= 2.32D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 303 with 39 vectors. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 92.91 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 -- -19.70038 -19.63798 -19.63798 -10.69423 -10.69420 Alpha occ. eigenvalues -- -10.58576 -10.58537 -10.58044 -10.58043 -10.56460 Alpha occ. eigenvalues -- -10.55973 -10.55858 -1.27840 -1.20852 -1.16483 Alpha occ. eigenvalues -- -1.03213 -0.90492 -0.86056 -0.83477 -0.77768 Alpha occ. eigenvalues -- -0.71909 -0.69087 -0.66072 -0.63235 -0.63174 Alpha occ. eigenvalues -- -0.60003 -0.57903 -0.55804 -0.54313 -0.52304 Alpha occ. eigenvalues -- -0.50699 -0.49981 -0.49926 -0.46574 -0.45810 Alpha occ. eigenvalues -- -0.44114 -0.43043 -0.42615 -0.40764 -0.40161 Alpha occ. eigenvalues -- -0.38020 -0.35916 -0.33066 Alpha virt. eigenvalues -- 0.00775 0.02376 0.02692 0.05421 0.08435 Alpha virt. eigenvalues -- 0.08859 0.09695 0.11601 0.11801 0.12258 Alpha virt. eigenvalues -- 0.13717 0.15484 0.15686 0.17758 0.19748 Alpha virt. eigenvalues -- 0.20507 0.20851 0.23884 0.24195 0.24475 Alpha virt. eigenvalues -- 0.26215 0.26498 0.28794 0.31092 0.31282 Alpha virt. eigenvalues -- 0.32505 0.32877 0.33355 0.34713 0.36484 Alpha virt. eigenvalues -- 0.38191 0.38259 0.39620 0.40478 0.41231 Alpha virt. eigenvalues -- 0.41894 0.42992 0.43744 0.44249 0.44300 Alpha virt. eigenvalues -- 0.44463 0.45343 0.45764 0.47558 0.48172 Alpha virt. eigenvalues -- 0.48462 0.48490 0.49660 0.49976 0.50733 Alpha virt. eigenvalues -- 0.51435 0.52246 0.54333 0.55354 0.57798 Alpha virt. eigenvalues -- 0.57861 0.58901 0.60678 0.61611 0.62638 Alpha virt. eigenvalues -- 0.64876 0.66707 0.67097 0.70737 0.70775 Alpha virt. eigenvalues -- 0.71439 0.72134 0.75802 0.75927 0.76207 Alpha virt. eigenvalues -- 0.80096 0.81751 0.82097 0.84530 0.87470 Alpha virt. eigenvalues -- 0.88165 0.88442 0.90073 0.90710 0.91598 Alpha virt. eigenvalues -- 0.91921 0.93187 0.95579 0.97312 0.99325 Alpha virt. eigenvalues -- 1.00767 1.00910 1.02367 1.02573 1.03439 Alpha virt. eigenvalues -- 1.05287 1.05678 1.06124 1.08469 1.08968 Alpha virt. eigenvalues -- 1.09083 1.10756 1.10770 1.12885 1.14163 Alpha virt. eigenvalues -- 1.16241 1.16632 1.17688 1.17757 1.19977 Alpha virt. eigenvalues -- 1.20067 1.21324 1.21758 1.23870 1.24719 Alpha virt. eigenvalues -- 1.26300 1.26469 1.28803 1.28980 1.29485 Alpha virt. eigenvalues -- 1.33795 1.34354 1.34623 1.35602 1.37476 Alpha virt. eigenvalues -- 1.38061 1.38823 1.40286 1.41109 1.43352 Alpha virt. eigenvalues -- 1.43821 1.45201 1.45626 1.48395 1.50084 Alpha virt. eigenvalues -- 1.50399 1.51811 1.52707 1.53382 1.56471 Alpha virt. eigenvalues -- 1.57028 1.60174 1.61284 1.62521 1.64898 Alpha virt. eigenvalues -- 1.65642 1.70398 1.71200 1.71371 1.74897 Alpha virt. eigenvalues -- 1.75643 1.77739 1.82683 1.83651 1.84359 Alpha virt. eigenvalues -- 1.87163 1.88170 1.89138 1.96654 2.02898 Alpha virt. eigenvalues -- 2.07600 2.10233 2.10362 2.14723 2.16274 Alpha virt. eigenvalues -- 2.17286 2.18143 2.18293 2.21862 2.24122 Alpha virt. eigenvalues -- 2.24774 2.28885 2.29840 2.31892 2.36408 Alpha virt. eigenvalues -- 2.37287 2.39350 2.40032 2.42464 2.43695 Alpha virt. eigenvalues -- 2.44170 2.47439 2.49202 2.49882 2.51098 Alpha virt. eigenvalues -- 2.52429 2.53746 2.53917 2.55065 2.55253 Alpha virt. eigenvalues -- 2.57630 2.58266 2.59608 2.60304 2.61295 Alpha virt. eigenvalues -- 2.62493 2.62974 2.66291 2.68337 2.68625 Alpha virt. eigenvalues -- 2.70613 2.74148 2.74439 2.75702 2.75977 Alpha virt. eigenvalues -- 2.77056 2.80347 2.81639 2.82314 2.83974 Alpha virt. eigenvalues -- 2.85669 2.87957 2.88567 2.90408 2.91801 Alpha virt. eigenvalues -- 2.92905 2.94490 2.96080 2.96218 2.97356 Alpha virt. eigenvalues -- 2.98679 2.99526 3.01265 3.01516 3.04373 Alpha virt. eigenvalues -- 3.04515 3.05961 3.06991 3.08247 3.08282 Alpha virt. eigenvalues -- 3.09129 3.10393 3.13374 3.14015 3.15655 Alpha virt. eigenvalues -- 3.17572 3.17823 3.20044 3.20126 3.21304 Alpha virt. eigenvalues -- 3.21691 3.23334 3.24250 3.24999 3.26403 Alpha virt. eigenvalues -- 3.28162 3.28186 3.31211 3.31669 3.32470 Alpha virt. eigenvalues -- 3.33120 3.33609 3.35837 3.37590 3.38061 Alpha virt. eigenvalues -- 3.39202 3.40573 3.42039 3.42721 3.44818 Alpha virt. eigenvalues -- 3.45326 3.46501 3.48196 3.49279 3.51126 Alpha virt. eigenvalues -- 3.52445 3.54119 3.55899 3.56581 3.56849 Alpha virt. eigenvalues -- 3.56900 3.58530 3.60801 3.61887 3.64714 Alpha virt. eigenvalues -- 3.66945 3.67676 3.68809 3.68867 3.69822 Alpha virt. eigenvalues -- 3.72701 3.73746 3.74058 3.75724 3.78437 Alpha virt. eigenvalues -- 3.79312 3.82434 3.83012 3.83074 3.86129 Alpha virt. eigenvalues -- 3.86731 3.87688 3.89265 3.90019 3.90890 Alpha virt. eigenvalues -- 3.92467 3.93657 3.97130 3.98405 4.00532 Alpha virt. eigenvalues -- 4.00680 4.02303 4.05156 4.05160 4.06694 Alpha virt. eigenvalues -- 4.07403 4.08369 4.08423 4.10500 4.11776 Alpha virt. eigenvalues -- 4.13699 4.14302 4.14383 4.15626 4.17812 Alpha virt. eigenvalues -- 4.19883 4.21134 4.21407 4.22582 4.24077 Alpha virt. eigenvalues -- 4.24123 4.27350 4.28586 4.29250 4.30468 Alpha virt. eigenvalues -- 4.31483 4.34396 4.36308 4.37110 4.40663 Alpha virt. eigenvalues -- 4.41207 4.43495 4.44298 4.45729 4.48704 Alpha virt. eigenvalues -- 4.49082 4.51371 4.52971 4.56249 4.59186 Alpha virt. eigenvalues -- 4.59600 4.60702 4.63445 4.66985 4.69382 Alpha virt. eigenvalues -- 4.69501 4.73742 4.74482 4.75797 4.78695 Alpha virt. eigenvalues -- 4.80588 4.84002 4.88227 4.88549 4.90272 Alpha virt. eigenvalues -- 4.93084 4.96291 4.97733 5.01475 5.02403 Alpha virt. eigenvalues -- 5.03918 5.04047 5.04813 5.07497 5.09865 Alpha virt. eigenvalues -- 5.10133 5.15007 5.17066 5.18428 5.19142 Alpha virt. eigenvalues -- 5.19745 5.20477 5.23195 5.23886 5.24618 Alpha virt. eigenvalues -- 5.27306 5.30705 5.36047 5.37639 5.41089 Alpha virt. eigenvalues -- 5.42602 5.45081 5.45121 5.48494 5.51321 Alpha virt. eigenvalues -- 5.54424 5.60731 5.60993 5.66289 5.66342 Alpha virt. eigenvalues -- 5.67721 5.76095 5.80170 5.85471 5.91029 Alpha virt. eigenvalues -- 5.95295 5.97409 5.99857 6.01798 6.17117 Alpha virt. eigenvalues -- 6.22064 6.23340 6.25726 6.29791 6.38740 Alpha virt. eigenvalues -- 6.38817 6.42119 6.43202 6.52818 6.67344 Alpha virt. eigenvalues -- 6.69655 6.76422 6.82396 6.82518 6.87486 Alpha virt. eigenvalues -- 6.92009 7.01303 7.02971 7.09470 7.13451 Alpha virt. eigenvalues -- 7.22846 7.37709 9.25310 10.25017 10.68001 Alpha virt. eigenvalues -- 11.45309 11.76732 12.18095 12.36014 12.85628 Alpha virt. eigenvalues -- 12.88012 13.56291 13.89135 13.99785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190955 0.272567 -0.090098 -0.114463 -0.027480 0.214189 2 C 0.272567 5.233309 0.563857 -0.090098 -0.018781 -0.026973 3 C -0.090098 0.563857 5.233309 0.272567 -0.026973 -0.018781 4 C -0.114463 -0.090098 0.272567 5.190955 0.214189 -0.027480 5 C -0.027480 -0.018781 -0.026973 0.214189 5.683057 0.136459 6 C 0.214189 -0.026973 -0.018781 -0.027480 0.136459 5.683057 7 H -0.021012 0.006027 0.000003 0.005409 -0.027278 0.378256 8 C -0.020261 -0.003885 0.001160 0.009233 -0.051451 0.242786 9 O 0.004042 -0.001219 -0.001219 0.004042 -0.115560 -0.115560 10 C 0.009233 0.001160 -0.003885 -0.020261 0.242786 -0.051451 11 O -0.000745 -0.000233 -0.001709 0.008240 -0.102967 0.005551 12 O 0.008240 -0.001709 -0.000233 -0.000745 0.005551 -0.102967 13 H 0.005409 0.000003 0.006027 -0.021012 0.378256 -0.027278 14 C 0.308705 -0.057653 -0.057653 0.308705 -0.057610 -0.057610 15 H -0.044980 0.008128 0.008128 -0.044980 0.000239 0.000239 16 H -0.033161 0.000143 0.000143 -0.033161 0.008448 0.008448 17 H 0.008679 0.003423 -0.025390 0.395904 -0.031219 0.005119 18 H 0.009835 -0.049407 0.403749 -0.037834 0.003265 -0.002227 19 H -0.037834 0.403749 -0.049407 0.009835 -0.002227 0.003265 20 H 0.395904 -0.025390 0.003423 0.008679 0.005119 -0.031219 7 8 9 10 11 12 1 C -0.021012 -0.020261 0.004042 0.009233 -0.000745 0.008240 2 C 0.006027 -0.003885 -0.001219 0.001160 -0.000233 -0.001709 3 C 0.000003 0.001160 -0.001219 -0.003885 -0.001709 -0.000233 4 C 0.005409 0.009233 0.004042 -0.020261 0.008240 -0.000745 5 C -0.027278 -0.051451 -0.115560 0.242786 -0.102967 0.005551 6 C 0.378256 0.242786 -0.115560 -0.051451 0.005551 -0.102967 7 H 0.477050 -0.011668 0.001800 0.004521 -0.000053 -0.001166 8 C -0.011668 4.389127 0.367169 -0.036037 0.002234 0.789877 9 O 0.001800 0.367169 7.833011 0.367169 -0.092282 -0.092282 10 C 0.004521 -0.036037 0.367169 4.389127 0.789877 0.002234 11 O -0.000053 0.002234 -0.092282 0.789877 7.681636 -0.000097 12 O -0.001166 0.789877 -0.092282 0.002234 -0.000097 7.681636 13 H -0.004890 0.004521 0.001800 -0.011668 -0.001166 -0.000053 14 C -0.007106 0.002250 -0.001488 0.002250 0.000453 0.000453 15 H -0.000298 0.000503 -0.000038 0.000503 -0.000019 -0.000019 16 H -0.000037 -0.000181 0.000026 -0.000181 -0.000001 -0.000001 17 H -0.000234 -0.000204 0.000168 -0.000477 0.002255 0.000004 18 H 0.000037 -0.000195 -0.000509 0.002352 0.000399 0.000018 19 H -0.000185 0.002352 -0.000509 -0.000195 0.000018 0.000399 20 H -0.003525 -0.000477 0.000168 -0.000204 0.000004 0.002255 13 14 15 16 17 18 1 C 0.005409 0.308705 -0.044980 -0.033161 0.008679 0.009835 2 C 0.000003 -0.057653 0.008128 0.000143 0.003423 -0.049407 3 C 0.006027 -0.057653 0.008128 0.000143 -0.025390 0.403749 4 C -0.021012 0.308705 -0.044980 -0.033161 0.395904 -0.037834 5 C 0.378256 -0.057610 0.000239 0.008448 -0.031219 0.003265 6 C -0.027278 -0.057610 0.000239 0.008448 0.005119 -0.002227 7 H -0.004890 -0.007106 -0.000298 -0.000037 -0.000234 0.000037 8 C 0.004521 0.002250 0.000503 -0.000181 -0.000204 -0.000195 9 O 0.001800 -0.001488 -0.000038 0.000026 0.000168 -0.000509 10 C -0.011668 0.002250 0.000503 -0.000181 -0.000477 0.002352 11 O -0.001166 0.000453 -0.000019 -0.000001 0.002255 0.000399 12 O -0.000053 0.000453 -0.000019 -0.000001 0.000004 0.000018 13 H 0.477050 -0.007106 -0.000298 -0.000037 -0.003525 -0.000185 14 C -0.007106 5.136287 0.425817 0.407012 -0.026104 0.004922 15 H -0.000298 0.425817 0.532409 -0.024584 -0.002573 -0.000109 16 H -0.000037 0.407012 -0.024584 0.519280 -0.002353 -0.000189 17 H -0.003525 -0.026104 -0.002573 -0.002353 0.527819 -0.001406 18 H -0.000185 0.004922 -0.000109 -0.000189 -0.001406 0.495230 19 H 0.000037 0.004922 -0.000109 -0.000189 -0.000209 -0.003912 20 H -0.000234 -0.026104 -0.002573 -0.002353 -0.000039 -0.000209 19 20 1 C -0.037834 0.395904 2 C 0.403749 -0.025390 3 C -0.049407 0.003423 4 C 0.009835 0.008679 5 C -0.002227 0.005119 6 C 0.003265 -0.031219 7 H -0.000185 -0.003525 8 C 0.002352 -0.000477 9 O -0.000509 0.000168 10 C -0.000195 -0.000204 11 O 0.000018 0.000004 12 O 0.000399 0.002255 13 H 0.000037 -0.000234 14 C 0.004922 -0.026104 15 H -0.000109 -0.002573 16 H -0.000189 -0.002353 17 H -0.000209 -0.000039 18 H -0.003912 -0.000209 19 H 0.495230 -0.001406 20 H -0.001406 0.527819 Mulliken charges: 1 1 C -0.037726 2 C -0.217019 3 C -0.217019 4 C -0.037726 5 C -0.215824 6 C -0.215824 7 H 0.204348 8 C 0.313146 9 O -0.158729 10 C 0.313146 11 O -0.291394 12 O -0.291394 13 H 0.204348 14 C -0.303343 15 H 0.144614 16 H 0.152925 17 H 0.150364 18 H 0.176371 19 H 0.176371 20 H 0.150364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112638 2 C -0.040648 3 C -0.040648 4 C 0.112638 5 C -0.011476 6 C -0.011476 8 C 0.313146 9 O -0.158729 10 C 0.313146 11 O -0.291394 12 O -0.291394 14 C -0.005804 APT charges: 1 1 C 0.102742 2 C -0.074075 3 C -0.074075 4 C 0.102742 5 C -0.104418 6 C -0.104418 7 H 0.019357 8 C 1.161637 9 O -0.897394 10 C 1.161637 11 O -0.737348 12 O -0.737348 13 H 0.019357 14 C 0.038437 15 H -0.006880 16 H -0.005997 17 H -0.001480 18 H 0.069502 19 H 0.069502 20 H -0.001480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.101262 2 C -0.004574 3 C -0.004574 4 C 0.101262 5 C -0.085060 6 C -0.085060 8 C 1.161637 9 O -0.897394 10 C 1.161637 11 O -0.737348 12 O -0.737348 14 C 0.025560 Electronic spatial extent (au): = 1491.1567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0793 Y= 4.5125 Z= 0.0000 Tot= 4.9685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2034 YY= -75.0012 ZZ= -77.7115 XY= 1.8565 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7686 YY= -3.0292 ZZ= -5.7394 XY= 1.8565 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4307 YYY= -0.8659 ZZZ= 0.0000 XYY= -8.5834 XXY= -6.4567 XXZ= 0.0000 XZZ= -1.5983 YZZ= 22.5105 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -296.6787 YYYY= -932.4053 ZZZZ= -752.6888 XXXY= -4.4391 XXXZ= 0.0000 YYYX= -3.0325 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -209.9437 XXZZ= -153.2920 YYZZ= -298.4712 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.5496 N-N= 7.275894541253D+02 E-N=-2.792993887265D+03 KE= 5.702324019560D+02 Symmetry A' KE= 3.409578407233D+02 Symmetry A" KE= 2.292745612327D+02 Exact polarizability: 81.695 -2.461 91.504 0.000 0.000 105.535 Approx polarizability: 107.324 -2.880 109.547 0.000 0.000 145.785 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.4237 -8.9007 0.0002 0.0007 0.0011 13.2601 Low frequencies --- 76.0626 144.8151 175.8983 Diagonal vibrational polarizability: 7.6003795 13.0766687 17.9988308 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 -- 76.0422 144.8148 175.8948 Red. masses -- 5.8145 11.8628 6.7452 Frc consts -- 0.0198 0.1466 0.1230 IR Inten -- 0.1247 6.5682 1.5566 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 0.03 0.04 0.05 0.00 -0.04 -0.07 0.00 2 6 0.08 -0.03 0.23 0.05 0.20 0.00 -0.06 -0.28 0.00 3 6 -0.08 0.03 0.23 0.05 0.20 0.00 -0.06 -0.28 0.00 4 6 -0.15 0.03 0.03 0.04 0.05 0.00 -0.04 -0.07 0.00 5 6 -0.04 -0.01 -0.06 0.10 0.00 0.00 -0.15 -0.01 0.00 6 6 0.04 0.01 -0.06 0.10 0.00 0.00 -0.15 -0.01 0.00 7 1 0.06 0.13 -0.11 0.10 0.01 0.01 -0.12 -0.02 -0.05 8 6 -0.08 -0.05 -0.06 0.04 -0.03 0.00 0.01 0.09 0.00 9 8 0.00 0.00 -0.06 0.41 0.19 0.00 0.33 0.28 0.00 10 6 0.08 0.05 -0.06 0.04 -0.03 0.00 0.01 0.09 0.00 11 8 0.24 0.14 -0.06 -0.37 -0.28 0.01 -0.02 0.10 0.01 12 8 -0.24 -0.14 -0.06 -0.37 -0.28 -0.01 -0.02 0.10 -0.01 13 1 -0.06 -0.13 -0.11 0.10 0.01 -0.01 -0.12 -0.02 0.05 14 6 0.00 0.00 -0.06 -0.04 0.00 0.00 0.09 0.00 0.00 15 1 0.00 0.00 -0.22 -0.05 -0.09 0.00 0.10 0.14 0.00 16 1 0.00 0.00 -0.02 -0.13 0.05 0.00 0.23 -0.07 0.00 17 1 -0.30 0.04 0.00 0.01 0.04 0.00 0.00 -0.07 0.00 18 1 -0.17 0.07 0.35 0.08 0.30 0.00 -0.10 -0.45 0.00 19 1 0.17 -0.07 0.35 0.08 0.30 0.00 -0.10 -0.45 0.00 20 1 0.30 -0.04 0.00 0.01 0.04 0.00 0.00 -0.07 0.00 4 5 6 A" A' A" Frequencies -- 221.8323 367.8410 423.2494 Red. masses -- 4.5516 5.2422 4.9198 Frc consts -- 0.1320 0.4179 0.5193 IR Inten -- 1.9483 4.6564 0.0659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.05 -0.07 0.15 -0.01 0.11 0.09 -0.10 2 6 -0.02 0.14 -0.05 -0.12 -0.07 0.00 0.10 0.22 -0.07 3 6 0.02 -0.14 -0.05 -0.12 -0.07 0.00 -0.10 -0.22 -0.07 4 6 0.04 -0.16 0.05 -0.07 0.15 0.01 -0.11 -0.09 -0.10 5 6 -0.06 -0.03 -0.11 0.01 0.08 0.02 -0.10 -0.05 0.01 6 6 0.06 0.03 -0.11 0.01 0.08 -0.02 0.10 0.05 0.01 7 1 0.09 -0.01 -0.18 -0.01 0.00 0.03 0.15 0.05 -0.10 8 6 0.06 -0.04 -0.04 0.05 0.01 0.00 0.02 0.07 0.11 9 8 0.00 0.00 0.02 -0.05 0.04 0.00 0.00 0.00 0.08 10 6 -0.06 0.04 -0.04 0.05 0.01 0.00 -0.02 -0.07 0.11 11 8 -0.01 0.21 0.02 0.11 -0.24 -0.10 0.11 -0.12 0.07 12 8 0.01 -0.21 0.02 0.11 -0.24 0.10 -0.11 0.12 0.07 13 1 -0.09 0.01 -0.18 -0.01 0.00 -0.03 -0.15 -0.05 -0.10 14 6 0.00 0.00 0.21 0.05 0.22 0.00 0.00 0.00 -0.13 15 1 0.00 0.00 0.28 0.07 0.44 0.00 0.00 0.00 -0.24 16 1 0.00 0.00 0.32 0.25 0.13 0.00 0.00 0.00 0.02 17 1 0.11 -0.33 0.11 -0.05 0.18 0.00 -0.03 -0.01 -0.12 18 1 0.04 -0.27 -0.13 -0.18 -0.36 -0.01 -0.20 -0.46 -0.02 19 1 -0.04 0.27 -0.13 -0.18 -0.36 0.01 0.20 0.46 -0.02 20 1 -0.11 0.33 0.11 -0.05 0.18 0.00 0.03 0.01 -0.12 7 8 9 A' A' A" Frequencies -- 441.1201 475.5013 577.5522 Red. masses -- 4.0249 2.1989 3.7625 Frc consts -- 0.4614 0.2929 0.7395 IR Inten -- 8.1058 2.1434 0.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.01 -0.06 -0.02 0.00 0.00 0.02 0.01 2 6 0.08 0.10 0.00 -0.05 0.05 0.00 -0.04 -0.18 -0.04 3 6 0.08 0.10 0.00 -0.05 0.05 0.00 0.04 0.18 -0.04 4 6 0.03 -0.10 -0.01 -0.06 -0.02 0.00 0.00 -0.02 0.01 5 6 -0.18 -0.02 0.02 -0.02 -0.06 -0.02 -0.13 -0.01 -0.08 6 6 -0.18 -0.02 -0.02 -0.02 -0.06 0.02 0.13 0.01 -0.08 7 1 -0.15 0.13 -0.08 -0.02 -0.13 0.01 0.22 -0.22 -0.28 8 6 -0.13 -0.01 0.01 0.03 -0.05 0.00 0.18 0.06 0.07 9 8 -0.02 0.16 0.00 0.05 -0.10 0.00 0.00 0.00 0.06 10 6 -0.13 -0.01 -0.01 0.03 -0.05 0.00 -0.18 -0.06 0.07 11 8 0.11 -0.08 -0.09 -0.03 0.04 0.05 0.11 -0.05 0.00 12 8 0.11 -0.08 0.09 -0.03 0.04 -0.05 -0.11 0.05 0.00 13 1 -0.15 0.13 0.08 -0.02 -0.13 -0.01 -0.22 0.22 -0.28 14 6 0.11 -0.04 0.00 0.16 0.13 0.00 0.00 0.00 0.07 15 1 0.12 0.11 0.00 0.20 0.60 0.00 0.00 0.00 0.05 16 1 0.25 -0.11 0.00 0.60 -0.08 0.00 0.00 0.00 0.11 17 1 0.03 -0.10 -0.01 -0.07 -0.05 0.00 -0.03 -0.10 0.03 18 1 0.16 0.49 0.02 -0.01 0.20 0.00 0.11 0.42 -0.06 19 1 0.16 0.49 -0.02 -0.01 0.20 0.00 -0.11 -0.42 -0.06 20 1 0.03 -0.10 0.01 -0.07 -0.05 0.00 0.03 0.10 0.03 10 11 12 A" A' A' Frequencies -- 624.5558 635.0524 675.5358 Red. masses -- 4.4945 12.7769 4.4522 Frc consts -- 1.0329 3.0359 1.1971 IR Inten -- 18.1003 0.6652 16.5261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 0.07 -0.01 0.01 -0.01 -0.07 -0.15 -0.03 2 6 -0.03 0.13 0.04 -0.02 0.01 0.00 -0.06 -0.05 0.00 3 6 0.03 -0.13 0.04 -0.02 0.01 0.00 -0.06 -0.05 0.00 4 6 0.08 0.14 0.07 -0.01 0.01 0.01 -0.07 -0.15 0.03 5 6 -0.11 0.13 0.12 0.02 -0.03 0.10 0.13 0.02 0.01 6 6 0.11 -0.13 0.12 0.02 -0.03 -0.10 0.13 0.02 -0.01 7 1 0.16 -0.28 0.03 -0.07 0.17 0.08 0.10 -0.20 0.07 8 6 0.19 -0.07 -0.02 -0.04 -0.03 -0.42 0.16 0.18 0.00 9 8 0.00 0.00 -0.02 -0.12 0.25 0.00 -0.18 0.13 0.00 10 6 -0.19 0.07 -0.02 -0.04 -0.03 0.42 0.16 0.18 0.00 11 8 0.03 0.03 -0.12 0.08 -0.10 0.44 -0.05 -0.03 -0.04 12 8 -0.03 -0.03 -0.12 0.08 -0.10 -0.44 -0.05 -0.03 0.04 13 1 -0.16 0.28 0.03 -0.07 0.17 -0.08 0.10 -0.20 -0.07 14 6 0.00 0.00 -0.05 0.02 -0.01 0.00 0.05 -0.12 0.00 15 1 0.00 0.00 0.08 0.03 0.07 0.00 0.07 0.12 0.00 16 1 0.00 0.00 -0.31 0.09 -0.04 0.00 0.28 -0.23 0.00 17 1 0.15 0.28 0.03 0.00 0.08 0.00 -0.08 -0.14 0.03 18 1 0.03 -0.30 -0.02 -0.01 -0.02 -0.02 0.05 0.44 0.01 19 1 -0.03 0.30 -0.02 -0.01 -0.02 0.02 0.05 0.44 -0.01 20 1 -0.15 -0.28 0.03 0.00 0.08 0.00 -0.08 -0.14 -0.03 13 14 15 A" A" A' Frequencies -- 716.6605 753.6020 757.6761 Red. masses -- 5.7513 7.1503 2.1250 Frc consts -- 1.7404 2.3925 0.7188 IR Inten -- 0.6940 7.9239 33.9071 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.05 -0.17 0.02 -0.06 0.00 -0.03 -0.08 2 6 0.09 -0.07 -0.14 -0.16 0.05 0.18 -0.06 0.12 -0.01 3 6 -0.09 0.07 -0.14 0.16 -0.05 0.18 -0.06 0.12 0.01 4 6 -0.11 -0.01 0.05 0.17 -0.02 -0.06 0.00 -0.03 0.08 5 6 -0.09 -0.14 0.25 0.11 -0.11 -0.05 0.06 -0.01 0.00 6 6 0.09 0.14 0.25 -0.11 0.11 -0.05 0.06 -0.01 0.00 7 1 0.10 0.27 0.23 -0.14 -0.15 0.02 0.02 0.05 0.07 8 6 0.07 0.17 -0.08 0.11 0.30 -0.03 -0.05 -0.01 0.01 9 8 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.05 0.00 10 6 -0.07 -0.17 -0.08 -0.11 -0.30 -0.03 -0.05 -0.01 -0.01 11 8 -0.03 0.13 0.01 0.03 0.07 0.11 0.01 0.01 -0.02 12 8 0.03 -0.13 0.01 -0.03 -0.07 0.11 0.01 0.01 0.02 13 1 -0.10 -0.27 0.23 0.14 0.15 0.02 0.02 0.05 -0.07 14 6 0.00 0.00 -0.02 0.00 0.00 -0.22 0.10 -0.15 0.00 15 1 0.00 0.00 -0.31 0.00 0.00 0.03 0.12 -0.01 0.00 16 1 0.00 0.00 0.18 0.00 0.00 -0.39 0.23 -0.21 0.00 17 1 0.11 0.18 0.02 -0.08 0.07 -0.13 -0.12 0.04 0.04 18 1 -0.11 0.18 -0.08 0.24 -0.15 0.05 -0.11 -0.58 -0.16 19 1 0.11 -0.18 -0.08 -0.24 0.15 0.05 -0.11 -0.58 0.16 20 1 -0.11 -0.18 0.02 0.08 -0.07 -0.13 -0.12 0.04 -0.04 16 17 18 A' A' A" Frequencies -- 815.6429 840.4162 864.2437 Red. masses -- 2.9935 3.1455 2.2146 Frc consts -- 1.1734 1.3090 0.9746 IR Inten -- 8.4496 10.0738 8.6415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.10 -0.02 -0.08 0.11 0.03 -0.07 0.12 2 6 0.12 0.08 0.00 0.05 0.01 0.01 -0.11 0.02 -0.02 3 6 0.12 0.08 0.00 0.05 0.01 -0.01 0.11 -0.02 -0.02 4 6 -0.02 0.00 -0.10 -0.02 -0.08 -0.11 -0.03 0.07 0.12 5 6 -0.12 -0.10 0.00 0.14 -0.05 -0.10 -0.09 -0.06 -0.05 6 6 -0.12 -0.10 0.00 0.14 -0.05 0.10 0.09 0.06 -0.05 7 1 0.00 -0.25 -0.25 0.06 0.10 0.27 0.18 0.32 -0.24 8 6 0.13 0.09 -0.01 -0.10 -0.03 0.01 -0.08 -0.01 0.00 9 8 -0.09 0.01 0.00 -0.02 0.11 0.00 0.00 0.00 -0.02 10 6 0.13 0.09 0.01 -0.10 -0.03 -0.01 0.08 0.01 0.00 11 8 -0.03 -0.02 0.01 0.02 0.02 -0.02 -0.01 -0.01 0.03 12 8 -0.03 -0.02 -0.01 0.02 0.02 0.02 0.01 0.01 0.03 13 1 0.00 -0.25 0.25 0.06 0.10 -0.27 -0.18 -0.32 -0.24 14 6 -0.01 0.04 0.00 -0.14 0.16 0.00 0.00 0.00 -0.05 15 1 -0.01 0.02 0.00 -0.13 0.37 0.00 0.00 0.00 -0.17 16 1 -0.01 0.04 0.00 0.10 0.05 0.00 0.00 0.00 -0.32 17 1 -0.07 -0.06 -0.09 -0.02 -0.42 0.00 -0.07 0.10 0.10 18 1 -0.04 -0.52 0.03 -0.08 -0.19 0.10 0.29 -0.09 -0.27 19 1 -0.04 -0.52 -0.03 -0.08 -0.19 -0.10 -0.29 0.09 -0.27 20 1 -0.07 -0.06 0.09 -0.02 -0.42 0.00 0.07 -0.10 0.10 19 20 21 A" A' A' Frequencies -- 888.6077 931.6200 954.6666 Red. masses -- 3.9963 2.0757 3.0252 Frc consts -- 1.8592 1.0614 1.6244 IR Inten -- 0.0001 2.4847 0.4401 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.22 -0.06 0.07 -0.07 -0.14 -0.03 -0.11 0.09 2 6 -0.16 -0.02 0.07 -0.05 0.03 0.01 0.00 0.03 0.01 3 6 0.16 0.02 0.07 -0.05 0.03 -0.01 0.00 0.03 -0.01 4 6 -0.02 -0.22 -0.06 0.07 -0.07 0.14 -0.03 -0.11 -0.09 5 6 -0.05 -0.01 0.13 -0.04 0.01 0.01 -0.04 0.20 0.01 6 6 0.05 0.01 0.13 -0.04 0.01 -0.01 -0.04 0.20 -0.01 7 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.01 0.51 -0.13 8 6 0.00 -0.12 0.00 0.04 0.02 0.00 0.04 0.03 -0.03 9 8 0.00 0.00 0.06 -0.01 -0.01 0.00 0.07 -0.14 0.00 10 6 0.00 0.12 0.00 0.04 0.02 0.00 0.04 0.03 0.03 11 8 -0.01 0.00 -0.07 0.00 -0.01 0.01 0.01 -0.03 0.03 12 8 0.01 0.00 -0.07 0.00 -0.01 -0.01 0.01 -0.03 -0.03 13 1 0.00 0.00 0.25 0.00 0.00 0.11 0.01 0.51 0.13 14 6 0.00 0.00 -0.15 -0.04 0.15 0.00 -0.05 -0.06 0.00 15 1 0.00 0.00 -0.33 -0.06 -0.02 0.00 -0.03 0.16 0.00 16 1 0.00 0.00 0.26 -0.21 0.24 0.00 0.19 -0.18 0.00 17 1 -0.22 -0.10 -0.13 0.25 -0.43 0.28 -0.03 -0.20 -0.06 18 1 0.34 0.09 -0.14 0.08 -0.10 -0.22 -0.12 -0.14 0.09 19 1 -0.34 -0.09 -0.14 0.08 -0.10 0.22 -0.12 -0.14 -0.09 20 1 0.22 0.10 -0.13 0.25 -0.43 -0.28 -0.03 -0.20 0.06 22 23 24 A" A' A" Frequencies -- 957.5133 971.0984 977.1112 Red. masses -- 2.1568 2.9412 1.4342 Frc consts -- 1.1651 1.6342 0.8068 IR Inten -- 12.5277 0.5115 0.1436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.12 -0.13 -0.01 -0.16 0.06 -0.04 -0.04 2 6 -0.02 0.02 0.04 0.18 -0.03 -0.02 -0.05 -0.07 0.00 3 6 0.02 -0.02 0.04 0.18 -0.03 0.02 0.05 0.07 0.00 4 6 0.06 0.01 -0.12 -0.13 -0.01 0.16 -0.06 0.04 -0.04 5 6 -0.12 -0.03 0.03 -0.01 0.06 0.04 0.03 0.02 0.00 6 6 0.12 0.03 0.03 -0.01 0.06 -0.04 -0.03 -0.02 0.00 7 1 0.17 0.09 -0.07 -0.12 -0.14 0.21 -0.02 -0.02 0.00 8 6 -0.07 -0.02 0.02 -0.01 0.00 0.00 0.02 0.01 0.00 9 8 0.00 0.00 -0.08 0.03 -0.03 0.00 0.00 0.00 -0.01 10 6 0.07 0.02 0.02 -0.01 0.00 0.00 -0.02 -0.01 0.00 11 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 -0.09 -0.07 -0.12 -0.14 -0.21 0.02 0.02 0.00 14 6 0.00 0.00 0.08 -0.11 0.00 0.00 0.00 0.00 0.08 15 1 0.00 0.00 0.60 -0.09 0.35 0.00 0.00 0.00 0.12 16 1 0.00 0.00 0.18 0.15 -0.12 0.00 0.00 0.00 0.37 17 1 0.06 0.32 -0.22 -0.30 0.08 0.12 -0.25 0.20 -0.11 18 1 0.00 0.21 0.13 0.33 -0.09 -0.16 0.02 -0.52 -0.14 19 1 0.00 -0.21 0.13 0.33 -0.09 0.16 -0.02 0.52 -0.14 20 1 -0.06 -0.32 -0.22 -0.30 0.08 -0.12 0.25 -0.20 -0.11 25 26 27 A" A' A" Frequencies -- 997.7695 999.5864 1014.7514 Red. masses -- 4.1372 1.6678 1.7503 Frc consts -- 2.4267 0.9818 1.0619 IR Inten -- 162.3351 0.8654 2.6580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.03 -0.03 0.00 0.01 0.07 -0.05 0.01 2 6 0.02 -0.04 0.01 0.00 0.00 -0.01 -0.02 0.12 -0.02 3 6 -0.02 0.04 0.01 0.00 0.00 0.01 0.02 -0.12 -0.02 4 6 0.06 0.03 -0.03 -0.03 0.00 -0.01 -0.07 0.05 0.01 5 6 0.01 -0.15 0.00 -0.03 0.02 -0.12 0.07 0.02 -0.01 6 6 -0.01 0.15 0.00 -0.03 0.02 0.12 -0.07 -0.02 -0.01 7 1 -0.03 0.45 0.04 -0.16 0.02 0.42 -0.07 0.04 0.00 8 6 0.02 0.02 -0.10 0.02 0.02 -0.02 0.04 0.03 -0.02 9 8 0.00 0.00 0.36 0.01 -0.03 0.00 0.00 0.00 0.05 10 6 -0.02 -0.02 -0.10 0.02 0.02 0.02 -0.04 -0.03 -0.02 11 8 0.00 0.00 -0.10 0.01 -0.02 0.01 0.01 0.00 -0.01 12 8 0.00 0.00 -0.10 0.01 -0.02 -0.01 -0.01 0.00 -0.01 13 1 0.03 -0.45 0.04 -0.16 0.02 -0.42 0.07 -0.04 0.00 14 6 0.00 0.00 0.01 0.13 0.02 0.00 0.00 0.00 0.05 15 1 0.00 0.00 0.32 0.09 -0.45 0.00 0.00 0.00 0.04 16 1 0.00 0.00 -0.14 -0.32 0.23 0.00 0.00 0.00 0.34 17 1 0.15 0.21 -0.07 -0.24 -0.12 0.00 -0.26 0.22 -0.08 18 1 -0.12 -0.15 0.09 0.06 0.01 -0.06 0.23 0.46 -0.10 19 1 0.12 0.15 0.09 0.06 0.01 0.06 -0.23 -0.46 -0.10 20 1 -0.15 -0.21 -0.07 -0.24 -0.12 0.00 0.26 -0.22 -0.08 28 29 30 A' A' A" Frequencies -- 1073.5216 1111.9926 1127.2383 Red. masses -- 1.5526 1.2870 3.0745 Frc consts -- 1.0542 0.9376 2.3018 IR Inten -- 5.5040 7.7362 206.0744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.03 -0.03 -0.04 0.03 0.01 -0.01 2 6 0.01 -0.01 0.00 0.03 0.02 -0.03 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.03 0.02 0.03 0.01 0.00 0.00 4 6 -0.06 -0.04 -0.02 -0.03 -0.03 0.04 -0.03 -0.01 -0.01 5 6 0.05 0.02 0.07 0.01 0.03 0.06 -0.08 0.11 0.05 6 6 0.05 0.02 -0.07 0.01 0.03 -0.06 0.08 -0.11 0.05 7 1 0.20 0.02 -0.41 -0.05 -0.18 0.07 0.18 -0.55 -0.17 8 6 -0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.15 0.14 -0.13 9 8 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.13 10 6 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 0.15 -0.14 -0.13 11 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 13 1 0.20 0.02 0.41 -0.05 -0.18 -0.07 -0.18 0.55 -0.17 14 6 0.09 0.08 0.00 0.05 0.03 0.00 0.00 0.00 0.03 15 1 0.06 -0.30 0.00 0.03 -0.15 0.00 0.00 0.00 0.04 16 1 -0.25 0.24 0.00 -0.13 0.11 0.00 0.00 0.00 -0.15 17 1 -0.35 -0.06 -0.06 0.11 -0.03 0.07 -0.10 -0.13 0.02 18 1 0.11 0.00 -0.13 -0.36 -0.02 0.53 0.05 0.01 -0.05 19 1 0.11 0.00 0.13 -0.36 -0.02 -0.53 -0.05 -0.01 -0.05 20 1 -0.35 -0.06 0.06 0.11 -0.03 -0.07 0.10 0.13 0.02 31 32 33 A" A' A" Frequencies -- 1140.5780 1147.4486 1190.3563 Red. masses -- 1.0941 1.5620 2.0013 Frc consts -- 0.8386 1.2117 1.6707 IR Inten -- 6.0067 9.6406 0.4115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.02 0.08 -0.07 -0.03 0.13 0.11 2 6 0.01 0.00 -0.01 0.01 -0.03 -0.04 0.07 -0.03 -0.03 3 6 -0.01 0.00 -0.01 0.01 -0.03 0.04 -0.07 0.03 -0.03 4 6 -0.04 0.01 -0.02 0.02 0.08 0.07 0.03 -0.13 0.11 5 6 0.00 -0.01 0.02 -0.01 -0.03 -0.09 0.03 0.04 -0.02 6 6 0.00 0.01 0.02 -0.01 -0.03 0.09 -0.03 -0.04 -0.02 7 1 -0.05 0.05 0.14 0.16 0.23 -0.29 0.03 -0.06 -0.15 8 6 0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.05 -0.05 0.14 0.16 0.23 0.29 -0.03 0.06 -0.15 14 6 0.00 0.00 0.02 -0.01 -0.05 0.00 0.00 0.00 -0.12 15 1 0.00 0.00 0.53 0.00 0.09 0.00 0.00 0.00 0.51 16 1 0.00 0.00 -0.57 0.08 -0.09 0.00 0.00 0.00 -0.10 17 1 -0.31 -0.26 0.02 -0.34 -0.28 0.14 -0.16 0.50 -0.11 18 1 0.04 0.01 -0.07 -0.13 0.09 0.26 -0.05 -0.02 -0.08 19 1 -0.04 -0.01 -0.07 -0.13 0.09 -0.26 0.05 0.02 -0.08 20 1 0.31 0.26 0.02 -0.34 -0.28 -0.14 0.16 -0.50 -0.11 34 35 36 A" A' A" Frequencies -- 1225.0909 1255.7479 1277.2580 Red. masses -- 1.5976 1.4577 1.4356 Frc consts -- 1.4127 1.3544 1.3799 IR Inten -- 2.9289 0.1451 1.0100 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.04 0.02 -0.05 -0.04 0.03 0.06 -0.02 2 6 -0.03 -0.01 0.01 0.00 0.00 -0.02 -0.04 0.00 -0.01 3 6 0.03 0.01 0.01 0.00 0.00 0.02 0.04 0.00 -0.01 4 6 -0.04 -0.03 -0.04 0.02 -0.05 0.04 -0.03 -0.06 -0.02 5 6 0.06 0.11 0.05 0.00 -0.08 0.04 0.00 0.01 -0.02 6 6 -0.06 -0.11 0.05 0.00 -0.08 -0.04 0.00 -0.01 -0.02 7 1 0.15 0.44 -0.41 -0.10 0.53 0.15 -0.07 -0.03 0.12 8 6 0.03 0.03 0.00 0.06 0.00 0.02 0.01 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 0.00 0.06 0.00 -0.02 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 -0.15 -0.44 -0.41 -0.10 0.53 -0.15 0.07 0.03 0.12 14 6 0.00 0.00 0.00 -0.02 0.07 0.00 0.00 0.00 0.16 15 1 0.00 0.00 0.13 -0.02 0.07 0.00 0.00 0.00 -0.42 16 1 0.00 0.00 -0.12 -0.11 0.12 0.00 0.00 0.00 -0.66 17 1 0.24 -0.09 0.02 -0.16 0.32 -0.10 0.06 0.34 -0.13 18 1 0.01 0.01 0.05 -0.05 0.00 0.08 -0.06 0.02 0.12 19 1 -0.01 -0.01 0.05 -0.05 0.00 -0.08 0.06 -0.02 0.12 20 1 -0.24 0.09 0.02 -0.16 0.32 0.10 -0.06 -0.34 -0.13 37 38 39 A' A" A' Frequencies -- 1285.2959 1287.9814 1302.7719 Red. masses -- 5.4907 1.2988 2.0709 Frc consts -- 5.3442 1.2695 2.0708 IR Inten -- 142.8687 0.4676 46.5740 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.04 -0.08 -0.01 0.01 -0.10 0.09 0.03 2 6 -0.01 -0.01 0.00 -0.04 0.01 -0.05 0.03 0.00 0.02 3 6 -0.01 -0.01 0.00 0.04 -0.01 -0.05 0.03 0.00 -0.02 4 6 0.02 0.08 -0.04 0.08 0.01 0.01 -0.10 0.09 -0.03 5 6 0.06 -0.14 0.19 0.02 -0.01 0.04 0.00 -0.02 0.08 6 6 0.06 -0.14 -0.19 -0.02 0.01 0.04 0.00 -0.02 -0.08 7 1 -0.14 0.12 0.22 0.11 0.06 -0.24 -0.11 0.34 0.15 8 6 -0.13 0.25 -0.13 0.00 -0.01 0.00 0.06 -0.08 0.05 9 8 0.11 -0.19 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 10 6 -0.13 0.25 0.13 0.00 0.01 0.00 0.06 -0.08 -0.05 11 8 0.01 -0.02 -0.07 0.00 0.00 -0.01 -0.01 0.02 0.00 12 8 0.01 -0.02 0.07 0.00 0.00 -0.01 -0.01 0.02 0.00 13 1 -0.14 0.12 -0.22 -0.11 -0.06 -0.24 -0.11 0.34 -0.15 14 6 0.03 -0.01 0.00 0.00 0.00 0.02 0.06 -0.07 0.00 15 1 0.03 -0.04 0.00 0.00 0.00 -0.24 0.06 -0.12 0.00 16 1 0.02 -0.01 0.00 0.00 0.00 0.02 0.01 -0.05 0.00 17 1 -0.19 -0.42 0.09 -0.47 -0.07 -0.04 0.31 -0.39 0.18 18 1 0.02 0.03 -0.02 -0.25 0.01 0.31 0.07 0.00 -0.08 19 1 0.02 0.03 0.02 0.25 -0.01 0.31 0.07 0.00 0.08 20 1 -0.19 -0.42 -0.09 0.47 0.07 -0.04 0.31 -0.39 -0.18 40 41 42 A" A' A" Frequencies -- 1318.0990 1334.7619 1370.9671 Red. masses -- 1.8293 1.9390 1.8580 Frc consts -- 1.8725 2.0354 2.0575 IR Inten -- 8.1048 26.9781 11.5944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.12 0.02 0.04 -0.11 0.01 -0.04 2 6 -0.02 0.00 -0.02 -0.03 0.00 -0.01 0.14 -0.02 0.05 3 6 0.02 0.00 -0.02 -0.03 0.00 0.01 -0.14 0.02 0.05 4 6 0.04 -0.01 0.03 0.12 0.02 -0.04 0.11 -0.01 -0.04 5 6 -0.09 0.13 -0.06 -0.03 0.05 0.10 -0.01 0.03 0.02 6 6 0.09 -0.13 -0.06 -0.03 0.05 -0.10 0.01 -0.03 0.02 7 1 -0.15 0.41 0.46 -0.19 -0.23 0.24 0.04 0.21 -0.06 8 6 0.00 0.05 -0.03 0.04 -0.07 0.04 0.00 0.01 0.00 9 8 0.00 0.00 0.01 -0.03 0.04 0.00 0.00 0.00 0.00 10 6 0.00 -0.05 -0.03 0.04 -0.07 -0.04 0.00 -0.01 0.00 11 8 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 12 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 13 1 0.15 -0.41 0.46 -0.19 -0.23 -0.24 -0.04 -0.21 -0.06 14 6 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.08 15 1 0.00 0.00 0.01 -0.03 0.07 0.00 0.00 0.00 -0.43 16 1 0.00 0.00 0.20 0.10 -0.07 0.00 0.00 0.00 -0.07 17 1 -0.12 -0.02 0.01 -0.48 -0.25 -0.04 -0.23 -0.02 -0.09 18 1 -0.11 0.00 0.14 -0.03 0.02 0.01 0.24 -0.02 -0.44 19 1 0.11 0.00 0.14 -0.03 0.02 -0.01 -0.24 0.02 -0.44 20 1 0.12 0.02 0.01 -0.48 -0.25 0.04 0.23 0.02 -0.09 43 44 45 A' A' A" Frequencies -- 1501.9880 1660.2852 1911.3794 Red. masses -- 1.1132 5.9556 13.0945 Frc consts -- 1.4796 9.6725 28.1860 IR Inten -- 3.6629 0.4894 618.6605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.06 -0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.05 0.00 0.47 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.05 0.00 -0.47 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 0.06 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.03 -0.04 6 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.03 -0.04 7 1 0.00 -0.03 0.00 0.00 0.03 0.00 -0.01 0.04 0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.27 0.49 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.27 0.49 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.15 -0.35 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.15 -0.35 13 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.01 -0.04 0.05 14 6 0.05 -0.08 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.10 0.71 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 16 1 -0.64 0.25 0.00 0.07 -0.01 0.00 0.00 0.00 0.02 17 1 -0.01 -0.02 -0.01 -0.25 0.03 0.02 0.00 -0.02 0.01 18 1 -0.01 0.00 -0.01 -0.44 0.07 0.05 -0.01 -0.01 0.01 19 1 -0.01 0.00 0.01 -0.44 0.07 -0.05 0.01 0.01 0.01 20 1 -0.01 -0.02 0.01 -0.25 0.03 -0.02 0.00 0.02 0.01 46 47 48 A' A' A" Frequencies -- 1979.6399 3073.6564 3109.6918 Red. masses -- 12.9116 1.0596 1.0865 Frc consts -- 29.8127 5.8979 6.1905 IR Inten -- 143.2064 23.8821 1.3961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.04 0.03 0.00 0.00 0.00 0.05 0.00 -0.02 6 6 0.02 -0.04 -0.03 0.00 0.00 0.00 -0.05 0.00 -0.02 7 1 0.00 0.06 0.05 -0.02 0.00 -0.01 0.64 0.00 0.29 8 6 -0.14 0.23 0.53 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.14 0.23 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.09 -0.13 0.33 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.09 -0.13 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.06 -0.05 -0.02 0.00 0.01 -0.64 0.00 0.29 14 6 0.00 0.01 0.00 -0.05 0.05 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.82 -0.05 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.00 -0.26 -0.51 0.00 0.00 0.00 0.00 17 1 0.01 0.03 -0.01 -0.01 0.02 0.04 0.01 -0.01 -0.05 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.03 0.01 -0.01 0.02 -0.04 -0.01 0.01 -0.05 49 50 51 A' A' A" Frequencies -- 3118.1673 3137.3763 3151.3431 Red. masses -- 1.0863 1.1078 1.0886 Frc consts -- 6.2230 6.4248 6.3698 IR Inten -- 2.9699 13.7708 17.1838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 0.06 5 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.64 0.00 0.29 0.02 0.00 0.01 -0.05 0.00 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.64 0.00 -0.29 0.02 0.00 -0.01 0.05 0.00 -0.02 14 6 0.00 0.00 0.00 -0.08 -0.06 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.56 -0.05 0.00 0.00 0.00 0.00 16 1 -0.01 -0.03 0.00 0.35 0.74 0.00 0.00 0.00 0.00 17 1 -0.01 0.02 0.08 0.01 -0.01 -0.05 0.09 -0.21 -0.66 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.03 20 1 -0.01 0.02 -0.08 0.01 -0.01 0.05 -0.09 0.21 -0.66 52 53 54 A' A" A' Frequencies -- 3153.8732 3210.1910 3233.1667 Red. masses -- 1.0918 1.0878 1.1073 Frc consts -- 6.3984 6.6046 6.8200 IR Inten -- 4.5680 0.0127 0.9418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.05 -0.01 -0.04 -0.05 0.01 0.05 3 6 0.00 0.00 0.00 -0.05 0.01 -0.04 -0.05 0.01 -0.05 4 6 0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.09 0.21 0.66 -0.01 0.01 0.04 -0.01 0.01 0.04 18 1 -0.03 0.01 -0.03 0.54 -0.14 0.43 0.54 -0.13 0.43 19 1 -0.03 0.01 0.03 -0.54 0.14 0.43 0.54 -0.13 -0.43 20 1 -0.09 0.21 -0.66 0.01 -0.01 0.04 -0.01 0.01 -0.04 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 -- 1240.085071520.582642139.09276 X 0.00710 0.00000 0.99997 Y 0.99997 0.00000 -0.00710 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06985 0.05696 0.04049 Rotational constants (GHZ): 1.45534 1.18687 0.84369 Zero-point vibrational energy 412531.2 (Joules/Mol) 98.59731 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.41 208.36 253.07 319.17 529.24 (Kelvin) 608.96 634.67 684.14 830.97 898.60 913.70 971.94 1031.11 1084.26 1090.13 1173.53 1209.17 1243.45 1278.51 1340.39 1373.55 1377.65 1397.19 1405.84 1435.57 1438.18 1460.00 1544.56 1599.91 1621.84 1641.04 1650.92 1712.66 1762.63 1806.74 1837.69 1849.25 1853.12 1874.40 1896.45 1920.42 1972.51 2161.02 2388.78 2750.05 2848.26 4422.30 4474.15 4486.34 4513.98 4534.07 4537.71 4618.74 4651.80 Zero-point correction= 0.157125 (Hartree/Particle) Thermal correction to Energy= 0.165368 Thermal correction to Enthalpy= 0.166312 Thermal correction to Gibbs Free Energy= 0.123522 Sum of electronic and zero-point Energies= -573.264571 Sum of electronic and thermal Energies= -573.256328 Sum of electronic and thermal Enthalpies= -573.255384 Sum of electronic and thermal Free Energies= -573.298174 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.770 33.870 90.058 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.194 Rotational 0.889 2.981 29.779 Vibrational 101.992 27.908 19.086 Vibration 1 0.599 1.965 3.991 Vibration 2 0.616 1.908 2.739 Vibration 3 0.628 1.872 2.372 Vibration 4 0.648 1.808 1.944 Vibration 5 0.740 1.538 1.089 Vibration 6 0.785 1.420 0.881 Vibration 7 0.801 1.380 0.823 Vibration 8 0.832 1.304 0.722 Vibration 9 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.152691D-56 -56.816186 -130.824103 Total V=0 0.285800D+16 15.456062 35.588897 Vib (Bot) 0.257166D-70 -70.589787 -162.538991 Vib (Bot) 1 0.270990D+01 0.432954 0.996912 Vib (Bot) 2 0.140226D+01 0.146827 0.338082 Vib (Bot) 3 0.114348D+01 0.058229 0.134077 Vib (Bot) 4 0.890994D+00 -0.050125 -0.115417 Vib (Bot) 5 0.495668D+00 -0.304810 -0.701850 Vib (Bot) 6 0.413828D+00 -0.383180 -0.882305 Vib (Bot) 7 0.391542D+00 -0.407222 -0.937663 Vib (Bot) 8 0.353081D+00 -0.452126 -1.041057 Vib (Bot) 9 0.264488D+00 -0.577594 -1.329960 Vib (V=0) 0.481350D+02 1.682461 3.874009 Vib (V=0) 1 0.325564D+01 0.512637 1.180390 Vib (V=0) 2 0.198873D+01 0.298576 0.687497 Vib (V=0) 3 0.174802D+01 0.242546 0.558482 Vib (V=0) 4 0.152170D+01 0.182329 0.419828 Vib (V=0) 5 0.120405D+01 0.080645 0.185691 Vib (V=0) 6 0.114904D+01 0.060335 0.138927 Vib (V=0) 7 0.113506D+01 0.055020 0.126688 Vib (V=0) 8 0.111210D+01 0.046144 0.106250 Vib (V=0) 9 0.106564D+01 0.027612 0.063580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825865D+08 7.916909 18.229357 Rotational 0.718939D+06 5.856692 13.485532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009835 0.000043604 -0.000009877 2 6 -0.000020954 -0.000050340 -0.000054230 3 6 0.000048527 -0.000050340 -0.000032017 4 6 -0.000002281 0.000043604 -0.000013751 5 6 0.000092085 -0.000041703 -0.000034706 6 6 -0.000054874 -0.000041703 -0.000081688 7 1 0.000011728 0.000011369 0.000029502 8 6 0.000031615 0.000098387 0.000103383 9 8 0.000006054 -0.000044697 -0.000018937 10 6 -0.000085725 0.000098387 0.000065870 11 8 -0.000136656 -0.000019045 -0.000010965 12 8 0.000117673 -0.000019045 0.000070343 13 1 -0.000026667 0.000011369 0.000017228 14 6 -0.000003943 -0.000123760 0.000012333 15 1 -0.000011973 0.000044742 0.000037451 16 1 0.000007865 0.000012491 -0.000024601 17 1 0.000004347 0.000028743 -0.000017055 18 1 -0.000015244 -0.000015403 -0.000016927 19 1 0.000022237 -0.000015403 -0.000004945 20 1 0.000006353 0.000028743 -0.000016414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136656 RMS 0.000049703 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133815 RMS 0.000031034 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00384 0.00650 0.01103 0.01277 0.01538 Eigenvalues --- 0.01607 0.02097 0.02339 0.02844 0.03328 Eigenvalues --- 0.03546 0.03776 0.03914 0.04150 0.04251 Eigenvalues --- 0.04323 0.04368 0.04901 0.05374 0.05729 Eigenvalues --- 0.06144 0.08003 0.08197 0.09083 0.09679 Eigenvalues --- 0.09986 0.11588 0.12352 0.15259 0.17278 Eigenvalues --- 0.18249 0.19384 0.20823 0.21385 0.22912 Eigenvalues --- 0.23444 0.23744 0.25159 0.25437 0.30480 Eigenvalues --- 0.32134 0.32589 0.33951 0.34243 0.34437 Eigenvalues --- 0.34570 0.34754 0.35081 0.35146 0.36484 Eigenvalues --- 0.36546 0.52454 0.98056 0.99497 Angle between quadratic step and forces= 65.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030015 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86522 -0.00005 0.00000 -0.00010 -0.00010 2.86512 R2 2.96209 0.00000 0.00000 -0.00013 -0.00013 2.96196 R3 2.91017 0.00003 0.00000 0.00014 0.00014 2.91031 R4 2.04920 -0.00001 0.00000 -0.00001 -0.00001 2.04919 R5 2.51610 0.00000 0.00000 0.00005 0.00005 2.51615 R6 2.04059 -0.00001 0.00000 -0.00004 -0.00004 2.04055 R7 2.86522 -0.00005 0.00000 -0.00010 -0.00010 2.86512 R8 2.04059 -0.00001 0.00000 -0.00004 -0.00004 2.04055 R9 2.96209 0.00000 0.00000 -0.00013 -0.00013 2.96196 R10 2.91017 0.00003 0.00000 0.00014 0.00014 2.91031 R11 2.04920 -0.00001 0.00000 -0.00001 -0.00001 2.04919 R12 2.89389 -0.00001 0.00000 0.00016 0.00016 2.89405 R13 2.85006 0.00007 0.00000 0.00032 0.00032 2.85037 R14 2.05570 -0.00002 0.00000 -0.00008 -0.00008 2.05562 R15 2.05570 -0.00002 0.00000 -0.00008 -0.00008 2.05562 R16 2.85006 0.00007 0.00000 0.00032 0.00032 2.85037 R17 2.60584 -0.00013 0.00000 -0.00044 -0.00044 2.60540 R18 2.24036 -0.00012 0.00000 -0.00009 -0.00009 2.24028 R19 2.60584 -0.00013 0.00000 -0.00044 -0.00044 2.60540 R20 2.24036 -0.00012 0.00000 -0.00009 -0.00009 2.24028 R21 2.06133 -0.00006 0.00000 -0.00015 -0.00015 2.06118 R22 2.05578 -0.00001 0.00000 -0.00006 -0.00006 2.05572 A1 1.85861 0.00001 0.00000 0.00005 0.00005 1.85867 A2 1.75235 -0.00002 0.00000 -0.00023 -0.00023 1.75212 A3 2.03718 0.00000 0.00000 0.00005 0.00005 2.03724 A4 1.72855 0.00001 0.00000 0.00027 0.00027 1.72882 A5 1.98355 -0.00001 0.00000 -0.00022 -0.00022 1.98332 A6 2.06349 0.00001 0.00000 0.00011 0.00011 2.06360 A7 1.87921 0.00001 0.00000 0.00001 0.00001 1.87922 A8 2.17478 0.00001 0.00000 0.00016 0.00016 2.17494 A9 2.22257 -0.00002 0.00000 -0.00021 -0.00021 2.22236 A10 1.87921 0.00001 0.00000 0.00001 0.00001 1.87922 A11 2.22257 -0.00002 0.00000 -0.00021 -0.00021 2.22236 A12 2.17478 0.00001 0.00000 0.00016 0.00016 2.17494 A13 1.85861 0.00001 0.00000 0.00005 0.00005 1.85867 A14 1.75235 -0.00002 0.00000 -0.00023 -0.00023 1.75212 A15 2.03718 0.00000 0.00000 0.00005 0.00005 2.03724 A16 1.72855 0.00001 0.00000 0.00027 0.00027 1.72882 A17 1.98355 -0.00001 0.00000 -0.00022 -0.00022 1.98332 A18 2.06349 0.00001 0.00000 0.00011 0.00011 2.06360 A19 1.80272 0.00001 0.00000 -0.00001 -0.00001 1.80271 A20 1.98653 0.00002 0.00000 -0.00008 -0.00008 1.98644 A21 1.93724 -0.00001 0.00000 0.00016 0.00016 1.93740 A22 1.82302 -0.00005 0.00000 -0.00019 -0.00019 1.82283 A23 2.00214 0.00001 0.00000 -0.00006 -0.00006 2.00209 A24 1.90968 0.00002 0.00000 0.00014 0.00014 1.90982 A25 1.80272 0.00001 0.00000 -0.00001 -0.00001 1.80271 A26 1.93724 -0.00001 0.00000 0.00016 0.00016 1.93740 A27 1.98653 0.00002 0.00000 -0.00008 -0.00008 1.98644 A28 2.00214 0.00001 0.00000 -0.00006 -0.00006 2.00209 A29 1.82302 -0.00005 0.00000 -0.00019 -0.00019 1.82283 A30 1.90968 0.00002 0.00000 0.00014 0.00014 1.90982 A31 1.91345 0.00005 0.00000 0.00019 0.00019 1.91363 A32 2.24815 0.00003 0.00000 0.00002 0.00002 2.24817 A33 2.12147 -0.00008 0.00000 -0.00021 -0.00021 2.12126 A34 1.95184 -0.00001 0.00000 0.00000 0.00000 1.95184 A35 1.91345 0.00005 0.00000 0.00019 0.00019 1.91363 A36 2.24815 0.00003 0.00000 0.00002 0.00002 2.24817 A37 2.12147 -0.00008 0.00000 -0.00021 -0.00021 2.12126 A38 1.64003 -0.00001 0.00000 -0.00008 -0.00008 1.63995 A39 1.97913 -0.00002 0.00000 -0.00018 -0.00018 1.97895 A40 1.96286 0.00002 0.00000 0.00007 0.00007 1.96294 A41 1.97913 -0.00002 0.00000 -0.00018 -0.00018 1.97895 A42 1.96286 0.00002 0.00000 0.00007 0.00007 1.96294 A43 1.92585 0.00001 0.00000 0.00024 0.00024 1.92609 D1 -1.21760 0.00001 0.00000 0.00002 0.00002 -1.21758 D2 1.80819 -0.00001 0.00000 -0.00032 -0.00032 1.80787 D3 0.57595 0.00002 0.00000 0.00024 0.00024 0.57620 D4 -2.68144 0.00000 0.00000 -0.00010 -0.00010 -2.68154 D5 2.82937 0.00002 0.00000 0.00023 0.00023 2.82960 D6 -0.42803 0.00000 0.00000 -0.00011 -0.00011 -0.42814 D7 1.16451 -0.00001 0.00000 -0.00003 -0.00003 1.16448 D8 -2.96457 -0.00001 0.00000 -0.00002 -0.00002 -2.96459 D9 -0.80102 0.00003 0.00000 0.00024 0.00024 -0.80078 D10 -0.64635 0.00000 0.00000 0.00011 0.00011 -0.64624 D11 1.50775 0.00001 0.00000 0.00012 0.00012 1.50787 D12 -2.61188 0.00005 0.00000 0.00038 0.00038 -2.61150 D13 -2.85132 -0.00002 0.00000 -0.00008 -0.00008 -2.85141 D14 -0.69722 -0.00001 0.00000 -0.00007 -0.00007 -0.69729 D15 1.46633 0.00003 0.00000 0.00018 0.00018 1.46651 D16 -0.86435 -0.00003 0.00000 -0.00038 -0.00038 -0.86473 D17 -2.91730 0.00000 0.00000 -0.00008 -0.00008 -2.91738 D18 1.16555 -0.00001 0.00000 -0.00032 -0.00032 1.16523 D19 1.03370 -0.00002 0.00000 -0.00032 -0.00032 1.03338 D20 -1.01926 0.00001 0.00000 -0.00001 -0.00001 -1.01927 D21 3.06359 0.00000 0.00000 -0.00025 -0.00025 3.06334 D22 -3.10063 -0.00002 0.00000 -0.00034 -0.00034 -3.10097 D23 1.12960 0.00001 0.00000 -0.00003 -0.00003 1.12956 D24 -1.07074 0.00000 0.00000 -0.00027 -0.00027 -1.07101 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.02168 -0.00002 0.00000 -0.00032 -0.00032 3.02136 D27 -3.02168 0.00002 0.00000 0.00032 0.00032 -3.02136 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 1.21760 -0.00001 0.00000 -0.00002 -0.00002 1.21758 D30 -0.57595 -0.00002 0.00000 -0.00024 -0.00024 -0.57620 D31 -2.82937 -0.00002 0.00000 -0.00023 -0.00023 -2.82960 D32 -1.80819 0.00001 0.00000 0.00032 0.00032 -1.80787 D33 2.68144 0.00000 0.00000 0.00010 0.00010 2.68154 D34 0.42803 0.00000 0.00000 0.00011 0.00011 0.42814 D35 -1.16451 0.00001 0.00000 0.00003 0.00003 -1.16448 D36 0.80102 -0.00003 0.00000 -0.00024 -0.00024 0.80078 D37 2.96457 0.00001 0.00000 0.00002 0.00002 2.96459 D38 0.64635 0.00000 0.00000 -0.00011 -0.00011 0.64624 D39 2.61188 -0.00005 0.00000 -0.00038 -0.00038 2.61150 D40 -1.50775 -0.00001 0.00000 -0.00012 -0.00012 -1.50787 D41 2.85132 0.00002 0.00000 0.00008 0.00008 2.85141 D42 -1.46633 -0.00003 0.00000 -0.00018 -0.00018 -1.46651 D43 0.69722 0.00001 0.00000 0.00007 0.00007 0.69729 D44 0.86435 0.00003 0.00000 0.00038 0.00038 0.86473 D45 2.91730 0.00000 0.00000 0.00008 0.00008 2.91738 D46 -1.16555 0.00001 0.00000 0.00032 0.00032 -1.16523 D47 -1.03370 0.00002 0.00000 0.00032 0.00032 -1.03338 D48 1.01926 -0.00001 0.00000 0.00001 0.00001 1.01927 D49 -3.06359 0.00000 0.00000 0.00025 0.00025 -3.06334 D50 3.10063 0.00002 0.00000 0.00034 0.00034 3.10097 D51 -1.12960 -0.00001 0.00000 0.00003 0.00003 -1.12956 D52 1.07074 0.00000 0.00000 0.00027 0.00027 1.07101 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11061 0.00000 0.00000 -0.00016 -0.00016 -2.11077 D55 2.08219 0.00001 0.00000 -0.00018 -0.00018 2.08202 D56 -2.08219 -0.00001 0.00000 0.00018 0.00018 -2.08202 D57 2.09038 0.00000 0.00000 0.00002 0.00002 2.09040 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11061 0.00000 0.00000 0.00016 0.00016 2.11077 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.09038 0.00000 0.00000 -0.00002 -0.00002 -2.09040 D62 -1.95473 0.00001 0.00000 -0.00037 -0.00037 -1.95510 D63 1.17026 0.00000 0.00000 -0.00057 -0.00057 1.16968 D64 -0.00144 0.00000 0.00000 -0.00053 -0.00053 -0.00197 D65 3.12355 -0.00001 0.00000 -0.00073 -0.00073 3.12281 D66 2.15008 -0.00001 0.00000 -0.00063 -0.00063 2.14945 D67 -1.00812 -0.00002 0.00000 -0.00083 -0.00083 -1.00895 D68 1.95473 -0.00001 0.00000 0.00037 0.00037 1.95510 D69 -1.17026 0.00000 0.00000 0.00057 0.00057 -1.16968 D70 0.00144 0.00000 0.00000 0.00053 0.00053 0.00197 D71 -3.12355 0.00001 0.00000 0.00073 0.00073 -3.12281 D72 -2.15008 0.00001 0.00000 0.00063 0.00063 -2.14945 D73 1.00812 0.00002 0.00000 0.00083 0.00083 1.00895 D74 -0.00249 0.00000 0.00000 -0.00091 -0.00091 -0.00340 D75 3.12392 -0.00001 0.00000 -0.00110 -0.00110 3.12282 D76 0.00249 0.00000 0.00000 0.00091 0.00091 0.00340 D77 -3.12392 0.00001 0.00000 0.00110 0.00110 -3.12282 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-2.819182D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5675 -DE/DX = 0.0 ! ! R3 R(1,14) 1.54 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3315 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0798 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5162 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0798 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5675 -DE/DX = 0.0 ! ! R10 R(4,14) 1.54 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0844 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5314 -DE/DX = 0.0 ! ! R13 R(5,10) 1.5082 -DE/DX = 0.0001 ! ! R14 R(5,13) 1.0878 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0878 -DE/DX = 0.0 ! ! R16 R(6,8) 1.5082 -DE/DX = 0.0001 ! ! R17 R(8,9) 1.379 -DE/DX = -0.0001 ! ! R18 R(8,12) 1.1855 -DE/DX = -0.0001 ! ! R19 R(9,10) 1.379 -DE/DX = -0.0001 ! ! R20 R(10,11) 1.1855 -DE/DX = -0.0001 ! ! R21 R(14,15) 1.0908 -DE/DX = -0.0001 ! ! R22 R(14,16) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.4908 -DE/DX = 0.0 ! ! A2 A(2,1,14) 100.4024 -DE/DX = 0.0 ! ! A3 A(2,1,20) 116.7218 -DE/DX = 0.0 ! ! A4 A(6,1,14) 99.0384 -DE/DX = 0.0 ! ! A5 A(6,1,20) 113.6488 -DE/DX = 0.0 ! ! A6 A(14,1,20) 118.2293 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.671 -DE/DX = 0.0 ! ! A8 A(1,2,19) 124.6058 -DE/DX = 0.0 ! ! A9 A(3,2,19) 127.3437 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.671 -DE/DX = 0.0 ! ! A11 A(2,3,18) 127.3437 -DE/DX = 0.0 ! ! A12 A(4,3,18) 124.6058 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.4908 -DE/DX = 0.0 ! ! A14 A(3,4,14) 100.4024 -DE/DX = 0.0 ! ! A15 A(3,4,17) 116.7218 -DE/DX = 0.0 ! ! A16 A(5,4,14) 99.0384 -DE/DX = 0.0 ! ! A17 A(5,4,17) 113.6488 -DE/DX = 0.0 ! ! A18 A(14,4,17) 118.2293 -DE/DX = 0.0 ! ! A19 A(4,5,6) 103.2885 -DE/DX = 0.0 ! ! A20 A(4,5,10) 113.8196 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9956 -DE/DX = 0.0 ! ! A22 A(6,5,10) 104.4514 -DE/DX = 0.0 ! ! A23 A(6,5,13) 114.7143 -DE/DX = 0.0 ! ! A24 A(10,5,13) 109.4165 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.2885 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.9956 -DE/DX = 0.0 ! ! A27 A(1,6,8) 113.8196 -DE/DX = 0.0 ! ! A28 A(5,6,7) 114.7143 -DE/DX = 0.0 ! ! A29 A(5,6,8) 104.4514 -DE/DX = 0.0 ! ! A30 A(7,6,8) 109.4165 -DE/DX = 0.0 ! ! A31 A(6,8,9) 109.6324 -DE/DX = 0.0001 ! ! A32 A(6,8,12) 128.8094 -DE/DX = 0.0 ! ! A33 A(9,8,12) 121.5514 -DE/DX = -0.0001 ! ! A34 A(8,9,10) 111.8321 -DE/DX = 0.0 ! ! A35 A(5,10,9) 109.6324 -DE/DX = 0.0001 ! ! A36 A(5,10,11) 128.8094 -DE/DX = 0.0 ! ! A37 A(9,10,11) 121.5514 -DE/DX = -0.0001 ! ! A38 A(1,14,4) 93.9669 -DE/DX = 0.0 ! ! A39 A(1,14,15) 113.3959 -DE/DX = 0.0 ! ! A40 A(1,14,16) 112.4637 -DE/DX = 0.0 ! ! A41 A(4,14,15) 113.3959 -DE/DX = 0.0 ! ! A42 A(4,14,16) 112.4637 -DE/DX = 0.0 ! ! A43 A(15,14,16) 110.3429 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -69.7634 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 103.6016 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 32.9997 -DE/DX = 0.0 ! ! D4 D(14,1,2,19) -153.6353 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 162.1108 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) -24.5242 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 66.7215 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -169.8576 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -45.8951 -DE/DX = 0.0 ! ! D10 D(14,1,6,5) -37.0331 -DE/DX = 0.0 ! ! D11 D(14,1,6,7) 86.3877 -DE/DX = 0.0 ! ! D12 D(14,1,6,8) -149.6498 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) -163.3689 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -39.948 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 84.0144 -DE/DX = 0.0 ! ! D16 D(2,1,14,4) -49.5234 -DE/DX = 0.0 ! ! D17 D(2,1,14,15) -167.1492 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) 66.7809 -DE/DX = 0.0 ! ! D19 D(6,1,14,4) 59.2264 -DE/DX = 0.0 ! ! D20 D(6,1,14,15) -58.3995 -DE/DX = 0.0 ! ! D21 D(6,1,14,16) 175.5307 -DE/DX = 0.0 ! ! D22 D(20,1,14,4) -177.6531 -DE/DX = 0.0 ! ! D23 D(20,1,14,15) 64.721 -DE/DX = 0.0 ! ! D24 D(20,1,14,16) -61.3488 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,18) 173.1296 -DE/DX = 0.0 ! ! D27 D(19,2,3,4) -173.1296 -DE/DX = 0.0 ! ! D28 D(19,2,3,18) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 69.7634 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -32.9997 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -162.1108 -DE/DX = 0.0 ! ! D32 D(18,3,4,5) -103.6016 -DE/DX = 0.0 ! ! D33 D(18,3,4,14) 153.6353 -DE/DX = 0.0 ! ! D34 D(18,3,4,17) 24.5242 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -66.7215 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 45.8951 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 169.8576 -DE/DX = 0.0 ! ! D38 D(14,4,5,6) 37.0331 -DE/DX = 0.0 ! ! D39 D(14,4,5,10) 149.6498 -DE/DX = 0.0 ! ! D40 D(14,4,5,13) -86.3877 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 163.3689 -DE/DX = 0.0 ! ! D42 D(17,4,5,10) -84.0144 -DE/DX = 0.0 ! ! D43 D(17,4,5,13) 39.948 -DE/DX = 0.0 ! ! D44 D(3,4,14,1) 49.5234 -DE/DX = 0.0 ! ! D45 D(3,4,14,15) 167.1492 -DE/DX = 0.0 ! ! D46 D(3,4,14,16) -66.7809 -DE/DX = 0.0 ! ! D47 D(5,4,14,1) -59.2264 -DE/DX = 0.0 ! ! D48 D(5,4,14,15) 58.3995 -DE/DX = 0.0 ! ! D49 D(5,4,14,16) -175.5307 -DE/DX = 0.0 ! ! D50 D(17,4,14,1) 177.6531 -DE/DX = 0.0 ! ! D51 D(17,4,14,15) -64.721 -DE/DX = 0.0 ! ! D52 D(17,4,14,16) 61.3488 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -120.929 -DE/DX = 0.0 ! ! D55 D(4,5,6,8) 119.3008 -DE/DX = 0.0 ! ! D56 D(10,5,6,1) -119.3008 -DE/DX = 0.0 ! ! D57 D(10,5,6,7) 119.7702 -DE/DX = 0.0 ! ! D58 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 120.929 -DE/DX = 0.0 ! ! D60 D(13,5,6,7) 0.0 -DE/DX = 0.0 ! ! D61 D(13,5,6,8) -119.7702 -DE/DX = 0.0 ! ! D62 D(4,5,10,9) -111.998 -DE/DX = 0.0 ! ! D63 D(4,5,10,11) 67.0507 -DE/DX = 0.0 ! ! D64 D(6,5,10,9) -0.0826 -DE/DX = 0.0 ! ! D65 D(6,5,10,11) 178.966 -DE/DX = 0.0 ! ! D66 D(13,5,10,9) 123.1903 -DE/DX = 0.0 ! ! D67 D(13,5,10,11) -57.761 -DE/DX = 0.0 ! ! D68 D(1,6,8,9) 111.998 -DE/DX = 0.0 ! ! D69 D(1,6,8,12) -67.0507 -DE/DX = 0.0 ! ! D70 D(5,6,8,9) 0.0826 -DE/DX = 0.0 ! ! D71 D(5,6,8,12) -178.966 -DE/DX = 0.0 ! ! D72 D(7,6,8,9) -123.1903 -DE/DX = 0.0 ! ! D73 D(7,6,8,12) 57.761 -DE/DX = 0.0 ! ! D74 D(6,8,9,10) -0.1428 -DE/DX = 0.0 ! ! D75 D(12,8,9,10) 178.9873 -DE/DX = 0.0 ! ! D76 D(8,9,10,5) 0.1428 -DE/DX = 0.0 ! ! D77 D(8,9,10,11) -178.9873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-11\Freq\RM062X\CC-pVTZ\C9H8O3\ZDANOVSKAIA\27-May-20 16\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ F req\\8. 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File lengths (MBytes): RWF= 261 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 13:02:29 2016.