Entering Link 1 = C:\G09W\l1.exe PID= 3124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Dec-2009 ****************************************** %chk=D:\Module 3\Diels Alder\reaction\tshup_optfreq.chk ----------------------------------------------------- # opt=(calcall,ts,noeigen) freq am1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------ Hup TS ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.01605 -0.46531 1.41062 C -1.65336 0.87805 1.14006 C 0.39639 1.04787 0.71618 C -1.61261 -1.2786 0.34488 C 0.2073 0.76719 -0.68805 C -1.47652 -0.47569 -0.86126 C -2.58126 1.37386 -0.09074 C -2.54603 0.35515 -1.25022 C 1.55188 -0.00783 1.08427 O 2.43612 -0.34759 -0.01515 C 1.68094 0.14624 -1.12637 O 1.94432 -0.10315 -2.33137 O 1.6472 -0.50513 2.23631 H -2.39459 -0.89953 2.31232 H -1.90838 1.4933 1.97751 H 0.68896 1.9733 1.1666 H -1.59762 -2.34849 0.34337 H 0.17734 1.7417 -1.12889 H -3.61135 1.57207 0.12029 H -2.08429 2.28124 -0.36385 H -2.17566 0.81977 -2.14007 H -3.51474 -0.05215 -1.45176 H -1.26986 -1.23828 -1.58283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4175 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.6192 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4444 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.6078 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4553 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.6581 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.07 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.4091 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.07 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5438 calculate D2E/DX2 analytically ! ! R18 R(7,19) 1.07 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.07 calculate D2E/DX2 analytically ! ! R20 R(8,21) 1.07 calculate D2E/DX2 analytically ! ! R21 R(8,22) 1.07 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.4512 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4314 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.3597 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 129.4901 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.5115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.4016 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 106.7776 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 109.5453 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 112.4057 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 110.1276 calculate D2E/DX2 analytically ! ! A9 A(7,2,15) 106.3966 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 93.0232 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 127.0245 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 104.5874 calculate D2E/DX2 analytically ! ! A13 A(5,3,9) 100.8975 calculate D2E/DX2 analytically ! ! A14 A(5,3,16) 127.8141 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 105.9624 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 109.7159 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 125.8715 calculate D2E/DX2 analytically ! ! A18 A(6,4,17) 123.3102 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 107.4671 calculate D2E/DX2 analytically ! ! A20 A(3,5,11) 102.3229 calculate D2E/DX2 analytically ! ! A21 A(3,5,18) 103.133 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 117.9802 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 118.8553 calculate D2E/DX2 analytically ! ! A24 A(11,5,18) 104.8947 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 109.4599 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 118.8883 calculate D2E/DX2 analytically ! ! A27 A(4,6,23) 100.5892 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 106.403 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 108.8186 calculate D2E/DX2 analytically ! ! A30 A(8,6,23) 112.3756 calculate D2E/DX2 analytically ! ! A31 A(2,7,8) 110.8401 calculate D2E/DX2 analytically ! ! A32 A(2,7,19) 117.2903 calculate D2E/DX2 analytically ! ! A33 A(2,7,20) 100.8086 calculate D2E/DX2 analytically ! ! A34 A(8,7,19) 106.997 calculate D2E/DX2 analytically ! ! A35 A(8,7,20) 110.9336 calculate D2E/DX2 analytically ! ! A36 A(19,7,20) 109.9003 calculate D2E/DX2 analytically ! ! A37 A(6,8,7) 101.4836 calculate D2E/DX2 analytically ! ! A38 A(6,8,21) 102.8779 calculate D2E/DX2 analytically ! ! A39 A(6,8,22) 120.9789 calculate D2E/DX2 analytically ! ! A40 A(7,8,21) 110.2404 calculate D2E/DX2 analytically ! ! A41 A(7,8,22) 111.8377 calculate D2E/DX2 analytically ! ! A42 A(21,8,22) 108.7852 calculate D2E/DX2 analytically ! ! A43 A(3,9,10) 114.7188 calculate D2E/DX2 analytically ! ! A44 A(3,9,13) 121.5672 calculate D2E/DX2 analytically ! ! A45 A(10,9,13) 123.7021 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 100.7134 calculate D2E/DX2 analytically ! ! A47 A(5,11,10) 113.1324 calculate D2E/DX2 analytically ! ! A48 A(5,11,12) 120.888 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 124.3724 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -54.5938 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 68.4826 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -176.6894 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 116.1053 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,7) -120.8183 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) -5.9903 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,6) -23.1244 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) 168.6226 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 165.1998 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,17) -3.0532 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 86.8347 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -19.244 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -142.763 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -32.963 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,9) -139.0417 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,16) 97.4393 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,5) -151.4067 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,9) 102.5145 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,16) -21.0045 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,8) -49.6914 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,19) 73.5628 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,20) -167.1997 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 72.7576 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,19) -163.9882 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,20) -44.7507 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,8) -166.6247 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,19) -43.3705 calculate D2E/DX2 analytically ! ! D28 D(15,2,7,20) 75.867 calculate D2E/DX2 analytically ! ! D29 D(2,3,5,6) -29.4257 calculate D2E/DX2 analytically ! ! D30 D(2,3,5,11) -154.3284 calculate D2E/DX2 analytically ! ! D31 D(2,3,5,18) 96.9397 calculate D2E/DX2 analytically ! ! D32 D(9,3,5,6) 99.2005 calculate D2E/DX2 analytically ! ! D33 D(9,3,5,11) -25.7023 calculate D2E/DX2 analytically ! ! D34 D(9,3,5,18) -134.4341 calculate D2E/DX2 analytically ! ! D35 D(16,3,5,6) -140.5403 calculate D2E/DX2 analytically ! ! D36 D(16,3,5,11) 94.557 calculate D2E/DX2 analytically ! ! D37 D(16,3,5,18) -14.1749 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,10) 131.1174 calculate D2E/DX2 analytically ! ! D39 D(2,3,9,13) -47.6741 calculate D2E/DX2 analytically ! ! D40 D(5,3,9,10) 28.8498 calculate D2E/DX2 analytically ! ! D41 D(5,3,9,13) -149.9417 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,10) -105.9368 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,13) 75.2717 calculate D2E/DX2 analytically ! ! D44 D(1,4,6,5) 71.0712 calculate D2E/DX2 analytically ! ! D45 D(1,4,6,8) -51.41 calculate D2E/DX2 analytically ! ! D46 D(1,4,6,23) -174.4663 calculate D2E/DX2 analytically ! ! D47 D(17,4,6,5) -120.3143 calculate D2E/DX2 analytically ! ! D48 D(17,4,6,8) 117.2046 calculate D2E/DX2 analytically ! ! D49 D(17,4,6,23) -5.8517 calculate D2E/DX2 analytically ! ! D50 D(3,5,6,4) -29.0489 calculate D2E/DX2 analytically ! ! D51 D(3,5,6,8) 100.6031 calculate D2E/DX2 analytically ! ! D52 D(3,5,6,23) -138.0944 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,4) 85.8188 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,8) -144.5292 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,23) -23.2267 calculate D2E/DX2 analytically ! ! D56 D(18,5,6,4) -145.4945 calculate D2E/DX2 analytically ! ! D57 D(18,5,6,8) -15.8425 calculate D2E/DX2 analytically ! ! D58 D(18,5,6,23) 105.46 calculate D2E/DX2 analytically ! ! D59 D(3,5,11,10) 20.6729 calculate D2E/DX2 analytically ! ! D60 D(3,5,11,12) -173.1719 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,10) -96.9701 calculate D2E/DX2 analytically ! ! D62 D(6,5,11,12) 69.1851 calculate D2E/DX2 analytically ! ! D63 D(18,5,11,10) 128.0561 calculate D2E/DX2 analytically ! ! D64 D(18,5,11,12) -65.7887 calculate D2E/DX2 analytically ! ! D65 D(4,6,8,7) 65.4347 calculate D2E/DX2 analytically ! ! D66 D(4,6,8,21) 179.5504 calculate D2E/DX2 analytically ! ! D67 D(4,6,8,22) -58.9465 calculate D2E/DX2 analytically ! ! D68 D(5,6,8,7) -58.5563 calculate D2E/DX2 analytically ! ! D69 D(5,6,8,21) 55.5594 calculate D2E/DX2 analytically ! ! D70 D(5,6,8,22) 177.0625 calculate D2E/DX2 analytically ! ! D71 D(23,6,8,7) -177.5572 calculate D2E/DX2 analytically ! ! D72 D(23,6,8,21) -63.4415 calculate D2E/DX2 analytically ! ! D73 D(23,6,8,22) 58.0616 calculate D2E/DX2 analytically ! ! D74 D(2,7,8,6) -11.8977 calculate D2E/DX2 analytically ! ! D75 D(2,7,8,21) -120.3976 calculate D2E/DX2 analytically ! ! D76 D(2,7,8,22) 118.4371 calculate D2E/DX2 analytically ! ! D77 D(19,7,8,6) -140.9008 calculate D2E/DX2 analytically ! ! D78 D(19,7,8,21) 110.5993 calculate D2E/DX2 analytically ! ! D79 D(19,7,8,22) -10.5661 calculate D2E/DX2 analytically ! ! D80 D(20,7,8,6) 99.2304 calculate D2E/DX2 analytically ! ! D81 D(20,7,8,21) -9.2695 calculate D2E/DX2 analytically ! ! D82 D(20,7,8,22) -130.4349 calculate D2E/DX2 analytically ! ! D83 D(3,9,10,11) -15.2464 calculate D2E/DX2 analytically ! ! D84 D(13,9,10,11) 163.5158 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,5) -2.7961 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,12) -168.3897 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016052 -0.465311 1.410619 2 6 0 -1.653364 0.878052 1.140056 3 6 0 0.396389 1.047874 0.716175 4 6 0 -1.612610 -1.278599 0.344881 5 6 0 0.207302 0.767189 -0.688052 6 6 0 -1.476516 -0.475694 -0.861263 7 6 0 -2.581259 1.373863 -0.090742 8 6 0 -2.546030 0.355145 -1.250218 9 6 0 1.551885 -0.007829 1.084274 10 8 0 2.436122 -0.347589 -0.015150 11 6 0 1.680944 0.146237 -1.126375 12 8 0 1.944324 -0.103152 -2.331367 13 8 0 1.647204 -0.505128 2.236306 14 1 0 -2.394587 -0.899528 2.312321 15 1 0 -1.908382 1.493305 1.977510 16 1 0 0.688955 1.973305 1.166601 17 1 0 -1.597625 -2.348493 0.343375 18 1 0 0.177345 1.741697 -1.128887 19 1 0 -3.611347 1.572067 0.120287 20 1 0 -2.084293 2.281244 -0.363846 21 1 0 -2.175656 0.819772 -2.140074 22 1 0 -3.514738 -0.052147 -1.451759 23 1 0 -1.269864 -1.238277 -1.582832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417523 0.000000 3 C 2.931187 2.100000 0.000000 4 C 1.400000 2.298936 3.096193 0.000000 5 C 3.296480 2.610813 1.444435 2.926478 0.000000 6 C 2.335092 2.422639 2.883980 1.455321 2.100000 7 C 2.440514 1.619161 3.102220 2.857202 2.915631 8 C 2.834445 2.604552 3.606162 2.466725 2.840184 9 C 3.611920 3.325885 1.607848 3.489352 2.355778 10 O 4.676380 4.422736 2.577337 4.169968 2.581311 11 C 4.525274 4.097544 2.420335 3.878433 1.658110 12 O 5.460604 5.094791 3.606727 4.603885 2.544646 13 O 3.755368 3.742820 2.507419 3.847354 3.499139 14 H 1.070000 2.254642 3.758937 2.150815 4.306972 15 H 2.041846 1.070000 2.664834 3.230543 3.479739 16 H 3.650131 2.585874 1.070000 4.067837 2.264165 17 H 2.204646 3.323913 3.956056 1.070000 3.745540 18 H 4.016338 3.040637 1.983337 3.807639 1.070000 19 H 2.891510 2.314148 4.085561 3.488794 3.985388 20 H 3.270619 2.101515 2.973454 3.660226 2.765660 21 H 3.779463 3.321963 3.850403 3.300786 2.790989 22 H 3.257295 3.323776 4.605094 2.889669 3.886919 23 H 3.180412 3.469876 3.645315 1.958361 2.646610 6 7 8 9 10 6 C 0.000000 7 C 2.288017 0.000000 8 C 1.409057 1.543830 0.000000 9 C 3.629768 4.513603 4.730170 0.000000 10 O 4.005128 5.305019 5.180837 1.451222 0.000000 11 C 3.229029 4.554774 4.233944 2.219765 1.431426 12 O 3.741943 5.261452 4.641358 3.439432 2.380436 13 O 4.399252 5.179349 5.520791 1.258400 2.390871 14 H 3.330785 3.313287 3.780056 4.228223 5.390502 15 H 3.481680 2.178233 3.481412 3.876173 5.121943 16 H 3.846958 3.554510 4.350240 2.162479 3.136188 17 H 2.230066 3.874523 3.278516 3.993375 4.516998 18 H 2.779155 2.970343 3.058434 3.138197 3.272248 19 H 3.116772 1.070000 2.119925 5.484916 6.346283 20 H 2.866622 1.070000 2.169956 4.534169 5.240850 21 H 1.949972 2.161317 1.070000 4.997589 5.210234 22 H 2.163892 2.181113 1.070000 5.666046 6.128937 23 H 1.070000 3.281671 2.068387 4.073048 4.121321 11 12 13 14 15 11 C 0.000000 12 O 1.258400 0.000000 13 O 3.425352 4.594943 0.000000 14 H 5.433986 6.405014 4.061700 0.000000 15 H 4.932742 5.996536 4.086918 2.464578 0.000000 16 H 3.095150 4.257159 2.864462 4.367388 2.762994 17 H 4.374111 4.974053 4.184506 2.571264 4.186451 18 H 2.192330 2.823410 4.305024 5.043096 3.749888 19 H 5.620987 6.299401 6.036939 3.520554 2.521026 20 H 4.395078 5.078015 5.333735 4.168389 2.476639 21 H 4.044082 4.226419 5.960061 4.777840 4.180859 22 H 5.209639 5.529708 6.360240 4.017597 4.090071 23 H 3.291276 3.489960 4.861338 4.068411 4.532690 16 17 18 19 20 16 H 0.000000 17 H 4.958234 0.000000 18 H 2.363187 4.695501 0.000000 19 H 4.443913 4.413120 3.992918 0.000000 20 H 3.182452 4.708658 2.447734 1.751916 0.000000 21 H 4.524460 4.066884 2.721958 2.781437 2.302006 22 H 5.350635 3.488700 4.117475 2.262461 2.945240 23 H 4.659465 2.247282 3.343760 4.034995 3.812643 21 22 23 21 H 0.000000 22 H 1.739874 0.000000 23 H 2.316580 2.542349 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813194 1.379825 0.641883 2 6 0 -1.576885 0.988123 -0.699795 3 6 0 0.460902 0.612450 -1.040817 4 6 0 -1.286879 0.413203 1.507119 5 6 0 0.358348 -0.761993 -0.608636 6 6 0 -1.183330 -0.862135 0.813757 7 6 0 -2.499112 -0.313768 -0.975945 8 6 0 -2.314335 -1.364451 0.140000 9 6 0 1.700867 1.119040 -0.151419 10 8 0 2.658832 0.086512 0.198198 11 6 0 1.903632 -1.090966 -0.105444 12 8 0 2.239611 -2.256510 0.229516 13 8 0 1.798799 2.317231 0.220494 14 1 0 -2.182477 2.308248 1.024716 15 1 0 -1.926424 1.751964 -1.362569 16 1 0 0.640234 0.977269 -2.030588 17 1 0 -1.164206 0.518665 2.564819 18 1 0 0.248400 -1.298355 -1.527944 19 1 0 -3.551653 -0.155179 -1.085066 20 1 0 -2.085322 -0.660483 -1.899777 21 1 0 -1.956709 -2.284370 -0.273222 22 1 0 -3.228105 -1.554035 0.663434 23 1 0 -0.871755 -1.497538 1.616306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608529 0.7062552 0.5536630 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.8999548756 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.139482905716 A.U. after 16 cycles Convg = 0.5051D-08 -V/T = 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.33D-01 Max=4.02D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.49D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.11D-02 Max=6.84D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.14D-03 Max=1.31D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.65D-04 Max=4.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.86D-05 Max=1.03D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.64D-05 Max=1.09D-04 LinEq1: Iter= 7 NonCon= 71 RMS=2.84D-06 Max=2.27D-05 LinEq1: Iter= 8 NonCon= 36 RMS=4.51D-07 Max=3.48D-06 LinEq1: Iter= 9 NonCon= 3 RMS=7.42D-08 Max=6.77D-07 LinEq1: Iter= 10 NonCon= 3 RMS=1.29D-08 Max=1.60D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.75D-09 Max=2.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 104.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.50864 -1.46972 -1.40267 -1.35226 -1.22598 Alpha occ. eigenvalues -- -1.20779 -1.14403 -0.92574 -0.88053 -0.87175 Alpha occ. eigenvalues -- -0.81476 -0.80503 -0.67922 -0.66235 -0.65830 Alpha occ. eigenvalues -- -0.64139 -0.61667 -0.61166 -0.57751 -0.56402 Alpha occ. eigenvalues -- -0.55155 -0.52679 -0.52066 -0.51403 -0.50180 Alpha occ. eigenvalues -- -0.49112 -0.46676 -0.45772 -0.45366 -0.42824 Alpha occ. eigenvalues -- -0.42018 -0.41314 -0.36694 -0.36493 Alpha virt. eigenvalues -- -0.03059 -0.01935 0.01653 0.03010 0.04055 Alpha virt. eigenvalues -- 0.05304 0.08487 0.09746 0.10858 0.11387 Alpha virt. eigenvalues -- 0.12644 0.13135 0.13768 0.14310 0.14485 Alpha virt. eigenvalues -- 0.15029 0.15232 0.15716 0.15770 0.16142 Alpha virt. eigenvalues -- 0.16545 0.16802 0.17165 0.17824 0.18217 Alpha virt. eigenvalues -- 0.18979 0.21651 0.22187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140345 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.049097 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147084 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.179804 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155627 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.992590 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.155025 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.159334 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.734149 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.189158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.743645 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.271405 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.268653 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851827 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.898246 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848768 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842502 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878933 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.893633 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.916452 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.899606 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.879059 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.905055 Mulliken atomic charges: 1 1 C -0.140345 2 C -0.049097 3 C -0.147084 4 C -0.179804 5 C -0.155627 6 C 0.007410 7 C -0.155025 8 C -0.159334 9 C 0.265851 10 O -0.189158 11 C 0.256355 12 O -0.271405 13 O -0.268653 14 H 0.148173 15 H 0.101754 16 H 0.151232 17 H 0.157498 18 H 0.121067 19 H 0.106367 20 H 0.083548 21 H 0.100394 22 H 0.120941 23 H 0.094945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007827 2 C 0.052657 3 C 0.004148 4 C -0.022306 5 C -0.034560 6 C 0.102355 7 C 0.034889 8 C 0.062000 9 C 0.265851 10 O -0.189158 11 C 0.256355 12 O -0.271405 13 O -0.268653 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.154645 2 C 0.167311 3 C -0.140183 4 C -0.266700 5 C -0.140243 6 C 0.347314 7 C -0.067123 8 C -0.199984 9 C 1.034578 10 O -0.872599 11 C 1.096047 12 O -0.739529 13 O -0.678477 14 H 0.152736 15 H -0.007508 16 H 0.065617 17 H 0.143313 18 H 0.022124 19 H 0.056060 20 H 0.026002 21 H 0.055206 22 H 0.088526 23 H 0.012142 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001909 2 C 0.159803 3 C -0.074565 4 C -0.123387 5 C -0.118120 6 C 0.359456 7 C 0.014940 8 C -0.056252 9 C 1.034578 10 O -0.872599 11 C 1.096047 12 O -0.739529 13 O -0.678477 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5162 Y= -0.1250 Z= -1.7511 Tot= 5.7888 N-N= 4.548999548756D+02 E-N=-7.138553070775D+02 KE=-1.454706494678D+02 Exact polarizability: 127.630 -10.331 108.486 -5.375 -4.808 78.758 Approx polarizability: 90.123 -12.470 94.175 -4.788 -5.412 63.868 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047838835 -0.070432699 -0.040475921 2 6 -0.026934913 0.039178868 -0.014683588 3 6 -0.017480491 -0.073276642 0.010752994 4 6 -0.034044419 0.052380170 0.043940329 5 6 0.042135733 -0.033182168 -0.003510374 6 6 0.099911787 -0.080620963 -0.002026363 7 6 0.049354578 -0.019347963 0.012101362 8 6 -0.004303492 0.076182235 0.035251928 9 6 -0.023699428 -0.011147068 0.070576898 10 8 -0.071940171 0.038680742 0.005187504 11 6 -0.051961175 -0.034709622 -0.057457938 12 8 0.004159009 0.016308774 0.087730322 13 8 0.014664089 0.023364612 -0.083868819 14 1 -0.003019994 0.001075251 0.020013102 15 1 0.014026355 0.027347312 0.020315235 16 1 -0.007798999 0.019775045 0.006181313 17 1 0.004258099 -0.015173762 -0.000279658 18 1 -0.022532146 0.012927585 -0.037382506 19 1 -0.025251320 0.003382622 0.023493951 20 1 0.011166633 0.032515884 -0.015128440 21 1 0.002453669 0.026582985 -0.039669188 22 1 -0.027325816 -0.021019870 -0.002010683 23 1 0.026323577 -0.010791328 -0.039051459 ------------------------------------------------------------------- Cartesian Forces: Max 0.099911787 RMS 0.038209000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086368546 RMS 0.021236643 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03451 -0.00978 0.00328 0.00418 0.00595 Eigenvalues --- 0.00818 0.01007 0.01390 0.01570 0.01801 Eigenvalues --- 0.02124 0.02271 0.02727 0.02948 0.03048 Eigenvalues --- 0.03303 0.03466 0.03634 0.03774 0.03889 Eigenvalues --- 0.04024 0.04231 0.04484 0.04844 0.05122 Eigenvalues --- 0.05781 0.06166 0.06495 0.06801 0.06874 Eigenvalues --- 0.07992 0.08716 0.09620 0.10156 0.10395 Eigenvalues --- 0.11039 0.11729 0.12960 0.17049 0.18033 Eigenvalues --- 0.20388 0.20721 0.21792 0.25024 0.30290 Eigenvalues --- 0.34257 0.38315 0.39761 0.39809 0.40017 Eigenvalues --- 0.40223 0.40257 0.40338 0.40831 0.43153 Eigenvalues --- 0.44255 0.45078 0.47064 0.51591 0.57824 Eigenvalues --- 0.67577 0.93238 0.942371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D36 D35 D42 1 0.62536 0.59808 0.11610 0.11043 -0.09554 D13 D48 D12 D37 D11 1 0.09473 0.09409 0.08696 0.08299 0.08253 RFO step: Lambda0=6.312028438D-02 Lambda=-1.62565686D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.226 Iteration 1 RMS(Cart)= 0.02282269 RMS(Int)= 0.00041528 Iteration 2 RMS(Cart)= 0.00047276 RMS(Int)= 0.00024318 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67873 0.03909 0.00000 0.00465 0.00469 2.68342 R2 2.64562 -0.01962 0.00000 -0.00284 -0.00265 2.64296 R3 2.02201 0.01750 0.00000 0.00782 0.00782 2.02983 R4 3.96842 -0.06012 0.00000 0.00287 0.00243 3.97085 R5 3.05977 -0.02178 0.00000 -0.03059 -0.03092 3.02885 R6 2.02201 0.02828 0.00000 0.01187 0.01187 2.03388 R7 2.72959 0.02451 0.00000 -0.00337 -0.00325 2.72633 R8 3.03839 -0.05011 0.00000 -0.03158 -0.03173 3.00667 R9 2.02201 0.01757 0.00000 0.00732 0.00732 2.02933 R10 2.75016 0.01920 0.00000 -0.01716 -0.01707 2.73309 R11 2.02201 0.01523 0.00000 0.00723 0.00723 2.02923 R12 3.96842 -0.07132 0.00000 0.18078 0.18100 4.14942 R13 3.13337 -0.07353 0.00000 -0.07278 -0.07261 3.06076 R14 2.02201 0.02781 0.00000 0.00934 0.00934 2.03135 R15 2.66273 0.07390 0.00000 0.01550 0.01590 2.67863 R16 2.02201 0.03911 0.00000 0.01054 0.01054 2.03255 R17 2.91742 0.01738 0.00000 0.00243 0.00248 2.91990 R18 2.02201 0.02957 0.00000 0.01251 0.01251 2.03452 R19 2.02201 0.03662 0.00000 0.01442 0.01442 2.03643 R20 2.02201 0.04538 0.00000 0.01604 0.01604 2.03805 R21 2.02201 0.03312 0.00000 0.01293 0.01293 2.03493 R22 2.74241 -0.04969 0.00000 -0.02349 -0.02368 2.71873 R23 2.37803 -0.08490 0.00000 -0.01603 -0.01603 2.36200 R24 2.70500 -0.04171 0.00000 -0.00561 -0.00563 2.69937 R25 2.37803 -0.08637 0.00000 -0.01591 -0.01591 2.36212 A1 1.90869 0.00553 0.00000 0.01125 0.01131 1.91999 A2 2.26003 -0.01039 0.00000 -0.01198 -0.01198 2.24805 A3 2.10332 0.00557 0.00000 0.00086 0.00083 2.10415 A4 1.94432 -0.02310 0.00000 -0.00780 -0.00759 1.93674 A5 1.86362 0.01857 0.00000 0.01946 0.01908 1.88270 A6 1.91193 0.01474 0.00000 0.00701 0.00682 1.91874 A7 1.96185 -0.00488 0.00000 -0.00389 -0.00393 1.95792 A8 1.92209 -0.00102 0.00000 -0.01796 -0.01799 1.90410 A9 1.85697 -0.00231 0.00000 0.00509 0.00509 1.86206 A10 1.62356 0.01322 0.00000 0.01618 0.01594 1.63950 A11 2.21700 -0.00327 0.00000 -0.01040 -0.01061 2.20638 A12 1.82539 -0.01309 0.00000 -0.02530 -0.02506 1.80033 A13 1.76099 -0.00590 0.00000 0.00306 0.00345 1.76444 A14 2.23078 -0.00200 0.00000 0.00041 0.00038 2.23116 A15 1.84939 0.01037 0.00000 0.01495 0.01456 1.86395 A16 1.91490 0.01254 0.00000 0.01101 0.01093 1.92583 A17 2.19687 -0.00640 0.00000 -0.00673 -0.00682 2.19005 A18 2.15217 -0.00419 0.00000 -0.00092 -0.00090 2.15127 A19 1.87566 -0.00635 0.00000 -0.02803 -0.02798 1.84768 A20 1.78587 0.00789 0.00000 0.01462 0.01414 1.80001 A21 1.80001 0.01177 0.00000 0.02470 0.02432 1.82433 A22 2.05914 -0.01643 0.00000 -0.01943 -0.01942 2.03972 A23 2.07442 -0.00207 0.00000 -0.00777 -0.00758 2.06684 A24 1.83076 0.01006 0.00000 0.02397 0.02364 1.85440 A25 1.91044 0.00587 0.00000 -0.01677 -0.01688 1.89356 A26 2.07499 -0.00761 0.00000 0.01625 0.01491 2.08990 A27 1.75561 0.00971 0.00000 0.02915 0.02867 1.78428 A28 1.85708 -0.02157 0.00000 -0.04549 -0.04518 1.81190 A29 1.89924 -0.00344 0.00000 -0.00525 -0.00498 1.89426 A30 1.96132 0.01902 0.00000 0.02413 0.02314 1.98447 A31 1.93453 0.00749 0.00000 0.00949 0.00904 1.94357 A32 2.04710 -0.01888 0.00000 -0.01738 -0.01734 2.02976 A33 1.75944 0.00790 0.00000 0.00890 0.00913 1.76857 A34 1.86745 0.00747 0.00000 0.00232 0.00252 1.86997 A35 1.93616 -0.00506 0.00000 -0.00343 -0.00341 1.93275 A36 1.91812 0.00066 0.00000 0.00022 0.00017 1.91829 A37 1.77122 -0.00162 0.00000 0.01075 0.01111 1.78233 A38 1.79556 0.01267 0.00000 0.00937 0.00916 1.80472 A39 2.11148 -0.00924 0.00000 -0.01449 -0.01447 2.09701 A40 1.92406 -0.00034 0.00000 -0.00383 -0.00384 1.92022 A41 1.95194 0.00163 0.00000 -0.00013 -0.00038 1.95156 A42 1.89866 -0.00205 0.00000 -0.00069 -0.00059 1.89806 A43 2.00222 -0.01819 0.00000 -0.01705 -0.01720 1.98502 A44 2.12175 0.03771 0.00000 0.02845 0.02852 2.15026 A45 2.15901 -0.01953 0.00000 -0.01152 -0.01146 2.14755 A46 1.75778 0.03737 0.00000 0.01834 0.01821 1.77599 A47 1.97453 -0.01868 0.00000 -0.01073 -0.01049 1.96404 A48 2.10989 0.03545 0.00000 0.03418 0.03410 2.14399 A49 2.17071 -0.01488 0.00000 -0.02129 -0.02148 2.14923 D1 -0.95284 -0.00171 0.00000 -0.02886 -0.02889 -0.98173 D2 1.19525 -0.00964 0.00000 -0.02556 -0.02580 1.16945 D3 -3.08381 0.00483 0.00000 -0.00579 -0.00586 -3.08967 D4 2.02642 0.00426 0.00000 -0.02739 -0.02725 1.99917 D5 -2.10868 -0.00367 0.00000 -0.02408 -0.02415 -2.13283 D6 -0.10455 0.01080 0.00000 -0.00431 -0.00422 -0.10877 D7 -0.40360 0.01819 0.00000 0.00491 0.00515 -0.39845 D8 2.94302 0.00806 0.00000 -0.01297 -0.01269 2.93033 D9 2.88328 0.01459 0.00000 0.00511 0.00517 2.88845 D10 -0.05329 0.00446 0.00000 -0.01277 -0.01266 -0.06595 D11 1.51555 -0.00439 0.00000 0.02770 0.02762 1.54317 D12 -0.33587 -0.00651 0.00000 0.01366 0.01354 -0.32234 D13 -2.49168 -0.00524 0.00000 0.02704 0.02676 -2.46492 D14 -0.57531 -0.00867 0.00000 0.01089 0.01119 -0.56412 D15 -2.42674 -0.01079 0.00000 -0.00315 -0.00289 -2.42963 D16 1.70064 -0.00952 0.00000 0.01023 0.01033 1.71097 D17 -2.64255 -0.00197 0.00000 0.01898 0.01910 -2.62344 D18 1.78922 -0.00409 0.00000 0.00494 0.00502 1.79424 D19 -0.36660 -0.00281 0.00000 0.01831 0.01824 -0.34835 D20 -0.86728 0.01540 0.00000 0.02582 0.02591 -0.84137 D21 1.28391 0.01719 0.00000 0.02345 0.02339 1.30730 D22 -2.91819 0.01393 0.00000 0.02112 0.02110 -2.89708 D23 1.26986 -0.00379 0.00000 0.02692 0.02700 1.29686 D24 -2.86213 -0.00200 0.00000 0.02455 0.02448 -2.83765 D25 -0.78105 -0.00526 0.00000 0.02222 0.02220 -0.75885 D26 -2.90815 -0.00941 0.00000 0.00587 0.00594 -2.90221 D27 -0.75696 -0.00762 0.00000 0.00350 0.00342 -0.75354 D28 1.32413 -0.01088 0.00000 0.00117 0.00113 1.32526 D29 -0.51357 -0.01510 0.00000 -0.01305 -0.01277 -0.52634 D30 -2.69354 0.00274 0.00000 0.01518 0.01554 -2.67799 D31 1.69192 -0.01423 0.00000 -0.02287 -0.02287 1.66905 D32 1.73138 -0.01601 0.00000 -0.01854 -0.01833 1.71305 D33 -0.44859 0.00184 0.00000 0.00970 0.00998 -0.43861 D34 -2.34632 -0.01513 0.00000 -0.02836 -0.02843 -2.37475 D35 -2.45289 -0.00844 0.00000 0.00629 0.00647 -2.44642 D36 1.65033 0.00940 0.00000 0.03452 0.03478 1.68511 D37 -0.24740 -0.00756 0.00000 -0.00353 -0.00363 -0.25103 D38 2.28843 0.00210 0.00000 0.00444 0.00438 2.29281 D39 -0.83207 0.00292 0.00000 0.01098 0.01097 -0.82110 D40 0.50352 -0.00915 0.00000 -0.01539 -0.01523 0.48829 D41 -2.61698 -0.00833 0.00000 -0.00885 -0.00865 -2.62562 D42 -1.84895 -0.00904 0.00000 -0.02600 -0.02609 -1.87504 D43 1.31374 -0.00822 0.00000 -0.01945 -0.01951 1.29423 D44 1.24043 -0.01368 0.00000 -0.02652 -0.02637 1.21406 D45 -0.89727 0.01673 0.00000 0.03837 0.03866 -0.85861 D46 -3.04501 -0.01080 0.00000 -0.02475 -0.02488 -3.06989 D47 -2.09988 -0.00425 0.00000 -0.01007 -0.00989 -2.10977 D48 2.04561 0.02615 0.00000 0.05482 0.05514 2.10074 D49 -0.10213 -0.00137 0.00000 -0.00831 -0.00840 -0.11053 D50 -0.50700 0.00872 0.00000 0.02164 0.02115 -0.48585 D51 1.75585 -0.01203 0.00000 -0.00123 -0.00098 1.75488 D52 -2.41020 -0.00373 0.00000 -0.00165 -0.00161 -2.41181 D53 1.49782 0.00442 0.00000 0.00831 0.00822 1.50604 D54 -2.52251 -0.01634 0.00000 -0.01456 -0.01391 -2.53642 D55 -0.40538 -0.00804 0.00000 -0.01498 -0.01454 -0.41992 D56 -2.53936 -0.00039 0.00000 0.01598 0.01563 -2.52373 D57 -0.27650 -0.02115 0.00000 -0.00689 -0.00650 -0.28300 D58 1.84062 -0.01285 0.00000 -0.00731 -0.00713 1.83349 D59 0.36081 -0.01167 0.00000 -0.02074 -0.02077 0.34004 D60 -3.02242 -0.00640 0.00000 -0.01520 -0.01520 -3.03762 D61 -1.69245 -0.00075 0.00000 0.01400 0.01402 -1.67842 D62 1.20751 0.00452 0.00000 0.01954 0.01959 1.22710 D63 2.23500 0.00693 0.00000 0.01852 0.01880 2.25380 D64 -1.14823 0.01220 0.00000 0.02406 0.02437 -1.12386 D65 1.14205 -0.01784 0.00000 -0.03723 -0.03764 1.10441 D66 3.13375 -0.01464 0.00000 -0.03463 -0.03484 3.09890 D67 -1.02881 -0.01255 0.00000 -0.03685 -0.03716 -1.06597 D68 -1.02200 -0.00163 0.00000 0.01296 0.01264 -1.00936 D69 0.96970 0.00157 0.00000 0.01556 0.01544 0.98514 D70 3.09032 0.00367 0.00000 0.01334 0.01312 3.10344 D71 -3.09896 0.00550 0.00000 0.03457 0.03470 -3.06426 D72 -1.10726 0.00870 0.00000 0.03717 0.03750 -1.06976 D73 1.01337 0.01079 0.00000 0.03495 0.03518 1.04854 D74 -0.20765 -0.00014 0.00000 0.00676 0.00654 -0.20111 D75 -2.10133 -0.01345 0.00000 -0.00734 -0.00749 -2.10883 D76 2.06712 -0.01170 0.00000 -0.00373 -0.00384 2.06328 D77 -2.45918 0.01326 0.00000 0.02063 0.02055 -2.43864 D78 1.93032 -0.00005 0.00000 0.00653 0.00651 1.93683 D79 -0.18441 0.00170 0.00000 0.01013 0.01017 -0.17425 D80 1.73190 0.01075 0.00000 0.02089 0.02074 1.75264 D81 -0.16178 -0.00256 0.00000 0.00679 0.00671 -0.15507 D82 -2.27652 -0.00082 0.00000 0.01040 0.01036 -2.26616 D83 -0.26610 -0.00635 0.00000 -0.00233 -0.00234 -0.26844 D84 2.85389 -0.00641 0.00000 -0.00849 -0.00837 2.84552 D85 -0.04880 0.00697 0.00000 0.01316 0.01324 -0.03556 D86 -2.93895 -0.00658 0.00000 -0.00162 -0.00130 -2.94026 Item Value Threshold Converged? Maximum Force 0.086369 0.000450 NO RMS Force 0.021237 0.000300 NO Maximum Displacement 0.091020 0.001800 NO RMS Displacement 0.022864 0.001200 NO Predicted change in Energy=-2.153094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.002515 -0.471589 1.410160 2 6 0 -1.652993 0.875699 1.128979 3 6 0 0.399840 1.049285 0.715286 4 6 0 -1.624726 -1.296136 0.345515 5 6 0 0.238399 0.794936 -0.695625 6 6 0 -1.508370 -0.523860 -0.871775 7 6 0 -2.561012 1.374421 -0.094027 8 6 0 -2.556372 0.351515 -1.252088 9 6 0 1.531148 -0.005203 1.089013 10 8 0 2.406569 -0.327832 -0.006150 11 6 0 1.671301 0.172950 -1.123763 12 8 0 1.972206 -0.082738 -2.309737 13 8 0 1.632095 -0.528972 2.219395 14 1 0 -2.360203 -0.896347 2.329625 15 1 0 -1.896808 1.501288 1.970153 16 1 0 0.667749 1.973735 1.191545 17 1 0 -1.600707 -2.369486 0.366541 18 1 0 0.189084 1.771683 -1.141763 19 1 0 -3.590693 1.591178 0.133764 20 1 0 -2.050556 2.278834 -0.381709 21 1 0 -2.181883 0.813857 -2.151607 22 1 0 -3.541647 -0.036902 -1.446891 23 1 0 -1.291758 -1.282314 -1.603001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420004 0.000000 3 C 2.926981 2.101284 0.000000 4 C 1.398596 2.309000 3.120352 0.000000 5 C 3.325674 2.629270 1.442714 2.987941 0.000000 6 C 2.335410 2.445955 2.938505 1.446287 2.195781 7 C 2.445863 1.602799 3.086640 2.863861 2.921374 8 C 2.841095 2.600066 3.618927 2.476904 2.883924 9 C 3.578746 3.303988 1.591060 3.489819 2.344430 10 O 4.633208 4.383725 2.538480 4.160844 2.537113 11 C 4.509226 4.076718 2.401390 3.896253 1.619684 12 O 5.457769 5.087772 3.592293 4.632561 2.526214 13 O 3.724050 3.735493 2.504334 3.834952 3.491770 14 H 1.074140 2.254295 3.742915 2.153474 4.331894 15 H 2.053536 1.076282 2.655860 3.246392 3.487752 16 H 3.627356 2.568159 1.073874 4.082066 2.266124 17 H 2.202863 3.333957 3.976406 1.073825 3.811047 18 H 4.043227 3.058153 2.003723 3.861789 1.074944 19 H 2.899397 2.292825 4.068928 3.499493 3.997979 20 H 3.282975 2.099767 2.952902 3.672954 2.745871 21 H 3.790875 3.323521 3.865203 3.316341 2.824537 22 H 3.274236 3.321892 4.624947 2.910838 3.942728 23 H 3.200249 3.500175 3.697609 1.976810 2.734900 6 7 8 9 10 6 C 0.000000 7 C 2.305735 0.000000 8 C 1.417472 1.545142 0.000000 9 C 3.654088 4.477579 4.723962 0.000000 10 O 4.014284 5.251880 5.161846 1.438691 0.000000 11 C 3.264866 4.518447 4.233388 2.224356 1.428447 12 O 3.791666 5.251928 4.670676 3.428125 2.356959 13 O 4.406572 5.153345 5.510872 1.249915 2.365019 14 H 3.333666 3.327281 3.797935 4.180415 5.338648 15 H 3.511220 2.172119 3.484228 3.846661 5.076466 16 H 3.902661 3.526580 4.358658 2.161519 3.123328 17 H 2.224475 3.892447 3.307129 3.990027 4.512816 18 H 2.867710 2.969612 3.092989 3.151954 3.258039 19 H 3.133778 1.076623 2.127716 5.449237 6.298359 20 H 2.896415 1.077631 2.174389 4.495380 5.177037 21 H 1.970045 2.166012 1.078489 4.995906 5.192334 22 H 2.168433 2.187172 1.076840 5.671425 6.127124 23 H 1.075577 3.308511 2.095658 4.104479 4.139878 11 12 13 14 15 11 C 0.000000 12 O 1.249981 0.000000 13 O 3.416275 4.563752 0.000000 14 H 5.415008 6.399641 4.010681 0.000000 15 H 4.905935 5.982964 4.078877 2.468321 0.000000 16 H 3.100095 4.264933 2.872278 4.324476 2.721468 17 H 4.403525 5.015714 4.155908 2.569177 4.200255 18 H 2.180192 2.825343 4.321189 5.066338 3.756072 19 H 5.592971 6.302264 6.010192 3.538883 2.499930 20 H 4.340231 5.047467 5.311443 4.186763 2.481828 21 H 4.039090 4.252686 5.954434 4.799796 4.188405 22 H 5.227168 5.581145 6.360142 4.049263 4.092398 23 H 3.335743 3.548509 4.871053 4.093421 4.569678 16 17 18 19 20 16 H 0.000000 17 H 4.968913 0.000000 18 H 2.390454 4.756849 0.000000 19 H 4.404495 4.438591 3.993278 0.000000 20 H 3.155534 4.729600 2.418857 1.763691 0.000000 21 H 4.543389 4.100307 2.749309 2.794977 2.301292 22 H 5.359387 3.535072 4.157216 2.269697 2.953066 23 H 4.717097 2.270791 3.425278 4.069203 3.840456 21 22 23 21 H 0.000000 22 H 1.751964 0.000000 23 H 2.342482 2.576319 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801774 1.388225 0.617110 2 6 0 -1.568798 0.969136 -0.719490 3 6 0 0.473741 0.599614 -1.046422 4 6 0 -1.306100 0.433740 1.511165 5 6 0 0.393550 -0.778324 -0.626564 6 6 0 -1.213728 -0.858044 0.867342 7 6 0 -2.469667 -0.328159 -0.992297 8 6 0 -2.322902 -1.364380 0.144441 9 6 0 1.682805 1.121831 -0.153714 10 8 0 2.627806 0.095830 0.198602 11 6 0 1.894369 -1.091893 -0.104458 12 8 0 2.265221 -2.232561 0.247391 13 8 0 1.786853 2.306026 0.232478 14 1 0 -2.154776 2.338304 0.972803 15 1 0 -1.903617 1.727776 -1.405597 16 1 0 0.634680 0.977615 -2.038601 17 1 0 -1.182656 0.574939 2.568484 18 1 0 0.271038 -1.331785 -1.539896 19 1 0 -3.523417 -0.156514 -1.131098 20 1 0 -2.034909 -0.699594 -1.905703 21 1 0 -1.957502 -2.298336 -0.252229 22 1 0 -3.258913 -1.543762 0.645727 23 1 0 -0.897956 -1.493470 1.675666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587949 0.7067015 0.5567318 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0529505539 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.118012916039 A.U. after 14 cycles Convg = 0.7606D-08 -V/T = 1.0008 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.40D-01 Max=4.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.57D-02 Max=3.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.16D-02 Max=7.51D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.40D-03 Max=2.47D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.36D-04 Max=6.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.07D-04 Max=1.22D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.77D-05 Max=1.90D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.06D-06 Max=2.80D-05 LinEq1: Iter= 8 NonCon= 39 RMS=5.21D-07 Max=6.39D-06 LinEq1: Iter= 9 NonCon= 4 RMS=9.06D-08 Max=1.24D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.58D-08 Max=1.76D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-09 Max=3.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 106.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044328494 -0.061184560 -0.035788444 2 6 -0.027021363 0.034410961 -0.010224750 3 6 -0.018451290 -0.066159231 0.008457551 4 6 -0.031243840 0.049070009 0.037677104 5 6 0.042052452 -0.025511201 -0.001532630 6 6 0.080525051 -0.075826717 -0.005019492 7 6 0.046081908 -0.017752719 0.009205705 8 6 0.003938176 0.069158888 0.032871634 9 6 -0.023980554 -0.008456841 0.058156940 10 8 -0.059375037 0.031842436 0.004245087 11 6 -0.050649822 -0.031340848 -0.046196250 12 8 0.004128072 0.013774248 0.070724519 13 8 0.013933995 0.019846014 -0.067110270 14 1 -0.001171354 0.001811404 0.017542592 15 1 0.014145844 0.023625093 0.016912351 16 1 -0.009258500 0.017230160 0.005469930 17 1 0.004778417 -0.012800233 -0.000015125 18 1 -0.022809452 0.009181137 -0.033810788 19 1 -0.020729238 0.003396172 0.020972615 20 1 0.008712849 0.027378923 -0.013854359 21 1 0.001197788 0.022455490 -0.033258583 22 1 -0.022961056 -0.017902710 -0.001126375 23 1 0.023828460 -0.006245875 -0.034298961 ------------------------------------------------------------------- Cartesian Forces: Max 0.080525051 RMS 0.033209624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068926761 RMS 0.018397232 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04271 -0.00762 0.00310 0.00396 0.00626 Eigenvalues --- 0.00823 0.01019 0.01413 0.01605 0.01774 Eigenvalues --- 0.02123 0.02299 0.02659 0.02914 0.03108 Eigenvalues --- 0.03354 0.03456 0.03665 0.03810 0.03910 Eigenvalues --- 0.04078 0.04167 0.04417 0.04770 0.04990 Eigenvalues --- 0.05720 0.06055 0.06566 0.06720 0.06938 Eigenvalues --- 0.08598 0.09086 0.09661 0.09946 0.10484 Eigenvalues --- 0.11373 0.13140 0.13438 0.17873 0.19142 Eigenvalues --- 0.20731 0.22782 0.23184 0.27252 0.30909 Eigenvalues --- 0.34408 0.37983 0.38652 0.38950 0.39079 Eigenvalues --- 0.39327 0.39626 0.39652 0.40030 0.41822 Eigenvalues --- 0.43382 0.44853 0.46753 0.51814 0.56592 Eigenvalues --- 0.66700 0.98226 0.990981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 D35 D42 1 0.62632 0.59854 0.12151 0.11882 -0.10153 D48 R7 R10 D13 D37 1 0.09660 -0.09557 -0.09041 0.08677 0.08584 RFO step: Lambda0=5.371780108D-02 Lambda=-1.38122110D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.233 Iteration 1 RMS(Cart)= 0.02387109 RMS(Int)= 0.00049995 Iteration 2 RMS(Cart)= 0.00053630 RMS(Int)= 0.00029136 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68342 0.03204 0.00000 -0.00556 -0.00512 2.67830 R2 2.64296 -0.01682 0.00000 -0.00058 -0.00026 2.64270 R3 2.02983 0.01469 0.00000 0.00712 0.00712 2.03695 R4 3.97085 -0.05753 0.00000 0.17047 0.17041 4.14126 R5 3.02885 -0.02108 0.00000 -0.04161 -0.04156 2.98729 R6 2.03388 0.02375 0.00000 0.00783 0.00783 2.04171 R7 2.72633 0.02157 0.00000 -0.00823 -0.00839 2.71795 R8 3.00667 -0.04369 0.00000 -0.03701 -0.03707 2.96960 R9 2.02933 0.01495 0.00000 0.00315 0.00315 2.03247 R10 2.73309 0.01591 0.00000 -0.00773 -0.00795 2.72514 R11 2.02923 0.01290 0.00000 0.00634 0.00634 2.03558 R12 4.14942 -0.06516 0.00000 -0.02337 -0.02363 4.12580 R13 3.06076 -0.06518 0.00000 -0.04303 -0.04308 3.01767 R14 2.03135 0.02342 0.00000 0.00967 0.00967 2.04102 R15 2.67863 0.06132 0.00000 0.02059 0.02060 2.69923 R16 2.03255 0.03252 0.00000 0.01210 0.01210 2.04464 R17 2.91990 0.01354 0.00000 -0.00030 -0.00022 2.91968 R18 2.03452 0.02495 0.00000 0.01223 0.01223 2.04675 R19 2.03643 0.03080 0.00000 0.01404 0.01404 2.05047 R20 2.03805 0.03778 0.00000 0.01419 0.01419 2.05224 R21 2.03493 0.02767 0.00000 0.01154 0.01154 2.04647 R22 2.71873 -0.04110 0.00000 -0.01183 -0.01178 2.70696 R23 2.36200 -0.06788 0.00000 -0.01349 -0.01349 2.34851 R24 2.69937 -0.03379 0.00000 -0.01177 -0.01176 2.68762 R25 2.36212 -0.06893 0.00000 -0.01334 -0.01334 2.34879 A1 1.91999 0.00492 0.00000 0.00813 0.00853 1.92852 A2 2.24805 -0.00979 0.00000 -0.00889 -0.00911 2.23894 A3 2.10415 0.00554 0.00000 0.00010 -0.00008 2.10407 A4 1.93674 -0.02068 0.00000 -0.04444 -0.04416 1.89258 A5 1.88270 0.01675 0.00000 0.03149 0.03062 1.91332 A6 1.91874 0.01298 0.00000 0.02408 0.02296 1.94170 A7 1.95792 -0.00515 0.00000 -0.02025 -0.02011 1.93782 A8 1.90410 -0.00110 0.00000 -0.00915 -0.00880 1.89529 A9 1.86206 -0.00145 0.00000 0.02212 0.02142 1.88349 A10 1.63950 0.01190 0.00000 -0.02371 -0.02384 1.61567 A11 2.20638 -0.00359 0.00000 0.01156 0.01158 2.21797 A12 1.80033 -0.01202 0.00000 -0.03772 -0.03705 1.76328 A13 1.76444 -0.00450 0.00000 0.00968 0.00968 1.77412 A14 2.23116 -0.00214 0.00000 0.01786 0.01669 2.24785 A15 1.86395 0.00953 0.00000 0.02310 0.02248 1.88643 A16 1.92583 0.01144 0.00000 0.01180 0.01145 1.93728 A17 2.19005 -0.00555 0.00000 -0.00835 -0.00825 2.18180 A18 2.15127 -0.00421 0.00000 -0.00054 -0.00045 2.15081 A19 1.84768 -0.00549 0.00000 0.02049 0.02052 1.86820 A20 1.80001 0.00733 0.00000 0.00543 0.00559 1.80560 A21 1.82433 0.01051 0.00000 0.02261 0.02284 1.84717 A22 2.03972 -0.01627 0.00000 -0.02438 -0.02449 2.01523 A23 2.06684 -0.00225 0.00000 -0.03262 -0.03303 2.03381 A24 1.85440 0.01006 0.00000 0.01904 0.01831 1.87271 A25 1.89356 0.00431 0.00000 -0.00050 -0.00069 1.89287 A26 2.08990 -0.00770 0.00000 -0.00144 -0.00191 2.08799 A27 1.78428 0.00946 0.00000 0.01661 0.01688 1.80116 A28 1.81190 -0.01955 0.00000 -0.01074 -0.01035 1.80155 A29 1.89426 -0.00293 0.00000 -0.01257 -0.01266 1.88160 A30 1.98447 0.01660 0.00000 0.00664 0.00645 1.99091 A31 1.94357 0.00612 0.00000 0.00271 0.00278 1.94635 A32 2.02976 -0.01715 0.00000 -0.01773 -0.01764 2.01212 A33 1.76857 0.00807 0.00000 0.01538 0.01529 1.78386 A34 1.86997 0.00732 0.00000 0.00715 0.00703 1.87700 A35 1.93275 -0.00507 0.00000 -0.00512 -0.00512 1.92763 A36 1.91829 0.00028 0.00000 -0.00261 -0.00253 1.91576 A37 1.78233 -0.00003 0.00000 0.01295 0.01307 1.79540 A38 1.80472 0.01096 0.00000 0.00799 0.00803 1.81275 A39 2.09701 -0.00883 0.00000 -0.01539 -0.01550 2.08151 A40 1.92022 -0.00057 0.00000 -0.00176 -0.00183 1.91839 A41 1.95156 0.00100 0.00000 -0.00258 -0.00263 1.94893 A42 1.89806 -0.00157 0.00000 0.00016 0.00020 1.89826 A43 1.98502 -0.01631 0.00000 -0.01649 -0.01654 1.96848 A44 2.15026 0.03389 0.00000 0.03241 0.03240 2.18267 A45 2.14755 -0.01759 0.00000 -0.01620 -0.01619 2.13136 A46 1.77599 0.03222 0.00000 0.01556 0.01555 1.79154 A47 1.96404 -0.01617 0.00000 -0.00982 -0.01001 1.95403 A48 2.14399 0.03229 0.00000 0.02606 0.02614 2.17013 A49 2.14923 -0.01432 0.00000 -0.01203 -0.01212 2.13711 D1 -0.98173 -0.00203 0.00000 0.00149 0.00151 -0.98023 D2 1.16945 -0.01040 0.00000 -0.03096 -0.03151 1.13794 D3 -3.08967 0.00421 0.00000 0.02591 0.02628 -3.06340 D4 1.99917 0.00362 0.00000 -0.00303 -0.00300 1.99617 D5 -2.13283 -0.00475 0.00000 -0.03548 -0.03602 -2.16885 D6 -0.10877 0.00986 0.00000 0.02139 0.02177 -0.08700 D7 -0.39845 0.01663 0.00000 0.02246 0.02228 -0.37617 D8 2.93033 0.00713 0.00000 0.00543 0.00540 2.93574 D9 2.88845 0.01316 0.00000 0.02760 0.02744 2.91589 D10 -0.06595 0.00366 0.00000 0.01057 0.01056 -0.05539 D11 1.54317 -0.00376 0.00000 0.00384 0.00376 1.54693 D12 -0.32234 -0.00638 0.00000 0.00683 0.00706 -0.31527 D13 -2.46492 -0.00517 0.00000 0.00334 0.00400 -2.46093 D14 -0.56412 -0.00714 0.00000 0.00867 0.00802 -0.55610 D15 -2.42963 -0.00976 0.00000 0.01166 0.01133 -2.41829 D16 1.71097 -0.00855 0.00000 0.00816 0.00826 1.71923 D17 -2.62344 -0.00149 0.00000 -0.00052 -0.00073 -2.62417 D18 1.79424 -0.00411 0.00000 0.00248 0.00258 1.79682 D19 -0.34835 -0.00290 0.00000 -0.00102 -0.00049 -0.34884 D20 -0.84137 0.01400 0.00000 0.03064 0.03106 -0.81031 D21 1.30730 0.01565 0.00000 0.02871 0.02910 1.33641 D22 -2.89708 0.01281 0.00000 0.02698 0.02730 -2.86978 D23 1.29686 -0.00375 0.00000 -0.01651 -0.01647 1.28039 D24 -2.83765 -0.00211 0.00000 -0.01844 -0.01842 -2.85608 D25 -0.75885 -0.00494 0.00000 -0.02017 -0.02023 -0.77908 D26 -2.90221 -0.00898 0.00000 -0.02523 -0.02540 -2.92760 D27 -0.75354 -0.00733 0.00000 -0.02717 -0.02735 -0.78089 D28 1.32526 -0.01017 0.00000 -0.02890 -0.02916 1.29611 D29 -0.52634 -0.01377 0.00000 -0.01772 -0.01749 -0.54383 D30 -2.67799 0.00370 0.00000 -0.00217 -0.00197 -2.67996 D31 1.66905 -0.01362 0.00000 -0.03281 -0.03252 1.63652 D32 1.71305 -0.01500 0.00000 -0.01048 -0.01032 1.70273 D33 -0.43861 0.00247 0.00000 0.00507 0.00520 -0.43340 D34 -2.37475 -0.01485 0.00000 -0.02557 -0.02536 -2.40010 D35 -2.44642 -0.00734 0.00000 0.04573 0.04615 -2.40027 D36 1.68511 0.01014 0.00000 0.06128 0.06167 1.74679 D37 -0.25103 -0.00719 0.00000 0.03064 0.03112 -0.21991 D38 2.29281 0.00182 0.00000 -0.02530 -0.02548 2.26734 D39 -0.82110 0.00275 0.00000 -0.01407 -0.01419 -0.83529 D40 0.48829 -0.00867 0.00000 -0.00665 -0.00662 0.48167 D41 -2.62562 -0.00773 0.00000 0.00457 0.00466 -2.62096 D42 -1.87504 -0.00886 0.00000 -0.04765 -0.04752 -1.92256 D43 1.29423 -0.00792 0.00000 -0.03643 -0.03623 1.25800 D44 1.21406 -0.01287 0.00000 0.00940 0.00949 1.22355 D45 -0.85861 0.01518 0.00000 0.02527 0.02524 -0.83337 D46 -3.06989 -0.01006 0.00000 0.00282 0.00286 -3.06703 D47 -2.10977 -0.00384 0.00000 0.02494 0.02498 -2.08479 D48 2.10074 0.02420 0.00000 0.04081 0.04073 2.14148 D49 -0.11053 -0.00104 0.00000 0.01836 0.01835 -0.09218 D50 -0.48585 0.00773 0.00000 0.02383 0.02398 -0.46187 D51 1.75488 -0.01119 0.00000 0.01513 0.01495 1.76983 D52 -2.41181 -0.00390 0.00000 0.01086 0.01087 -2.40095 D53 1.50604 0.00434 0.00000 0.03145 0.03135 1.53739 D54 -2.53642 -0.01457 0.00000 0.02275 0.02232 -2.51410 D55 -0.41992 -0.00729 0.00000 0.01848 0.01823 -0.40169 D56 -2.52373 -0.00030 0.00000 -0.00122 -0.00047 -2.52420 D57 -0.28300 -0.01922 0.00000 -0.00992 -0.00950 -0.29250 D58 1.83349 -0.01193 0.00000 -0.01419 -0.01358 1.81991 D59 0.34004 -0.01103 0.00000 -0.01712 -0.01716 0.32289 D60 -3.03762 -0.00568 0.00000 -0.00048 -0.00053 -3.03816 D61 -1.67842 -0.00107 0.00000 -0.03371 -0.03362 -1.71204 D62 1.22710 0.00428 0.00000 -0.01707 -0.01699 1.21010 D63 2.25380 0.00694 0.00000 0.01657 0.01712 2.27092 D64 -1.12386 0.01229 0.00000 0.03321 0.03374 -1.09012 D65 1.10441 -0.01670 0.00000 -0.02357 -0.02377 1.08064 D66 3.09890 -0.01357 0.00000 -0.01810 -0.01813 3.08078 D67 -1.06597 -0.01219 0.00000 -0.02104 -0.02110 -1.08707 D68 -1.00936 -0.00155 0.00000 -0.01324 -0.01333 -1.02269 D69 0.98514 0.00158 0.00000 -0.00777 -0.00769 0.97745 D70 3.10344 0.00296 0.00000 -0.01071 -0.01066 3.09279 D71 -3.06426 0.00576 0.00000 0.00524 0.00510 -3.05916 D72 -1.06976 0.00888 0.00000 0.01071 0.01074 -1.05902 D73 1.04854 0.01027 0.00000 0.00777 0.00777 1.05632 D74 -0.20111 -0.00056 0.00000 -0.01058 -0.01039 -0.21150 D75 -2.10883 -0.01263 0.00000 -0.02489 -0.02484 -2.13366 D76 2.06328 -0.01092 0.00000 -0.02217 -0.02210 2.04118 D77 -2.43864 0.01171 0.00000 0.00496 0.00509 -2.43354 D78 1.93683 -0.00036 0.00000 -0.00935 -0.00935 1.92748 D79 -0.17425 0.00136 0.00000 -0.00663 -0.00661 -0.18086 D80 1.75264 0.00978 0.00000 0.00668 0.00681 1.75945 D81 -0.15507 -0.00229 0.00000 -0.00763 -0.00764 -0.16272 D82 -2.26616 -0.00057 0.00000 -0.00492 -0.00490 -2.27106 D83 -0.26844 -0.00546 0.00000 -0.00505 -0.00516 -0.27360 D84 2.84552 -0.00547 0.00000 -0.01537 -0.01519 2.83033 D85 -0.03556 0.00677 0.00000 0.01255 0.01271 -0.02285 D86 -2.94026 -0.00588 0.00000 -0.01011 -0.00953 -2.94979 Item Value Threshold Converged? Maximum Force 0.068927 0.000450 NO RMS Force 0.018397 0.000300 NO Maximum Displacement 0.115553 0.001800 NO RMS Displacement 0.023962 0.001200 NO Predicted change in Energy=-1.920911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018890 -0.472398 1.412559 2 6 0 -1.714141 0.884312 1.138337 3 6 0 0.431511 1.042099 0.721467 4 6 0 -1.616525 -1.288889 0.350894 5 6 0 0.243475 0.788064 -0.681654 6 6 0 -1.489093 -0.527428 -0.867110 7 6 0 -2.569588 1.381959 -0.094344 8 6 0 -2.535670 0.363576 -1.255747 9 6 0 1.546970 -0.002879 1.086444 10 8 0 2.386690 -0.329714 -0.027104 11 6 0 1.637776 0.155068 -1.134733 12 8 0 1.936184 -0.114592 -2.310784 13 8 0 1.685951 -0.539530 2.198734 14 1 0 -2.361193 -0.906047 2.338120 15 1 0 -1.948470 1.516660 1.982464 16 1 0 0.668890 1.969079 1.212529 17 1 0 -1.568199 -2.364524 0.382432 18 1 0 0.164462 1.758624 -1.148879 19 1 0 -3.609024 1.597424 0.120699 20 1 0 -2.056190 2.295409 -0.376104 21 1 0 -2.152448 0.839179 -2.153708 22 1 0 -3.520036 -0.035840 -1.466132 23 1 0 -1.254293 -1.281611 -1.606539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417297 0.000000 3 C 2.962393 2.191460 0.000000 4 C 1.398459 2.313525 3.124945 0.000000 5 C 3.330583 2.674676 1.438277 2.973128 0.000000 6 C 2.341068 2.462818 2.945456 1.442080 2.183278 7 C 2.452074 1.580806 3.128522 2.870540 2.934445 8 C 2.843548 2.584128 3.629591 2.481282 2.869393 9 C 3.611392 3.380036 1.571443 3.493216 2.334707 10 O 4.637038 4.432711 2.502989 4.133840 2.504244 11 C 4.500402 4.115093 2.384822 3.857795 1.596885 12 O 5.443704 5.120461 3.577223 4.591868 2.516767 13 O 3.787931 3.835673 2.501496 3.857771 3.484233 14 H 1.077908 2.250231 3.769354 2.156424 4.332821 15 H 2.070290 1.080428 2.734891 3.262409 3.526046 16 H 3.636617 2.619363 1.075539 4.071843 2.272380 17 H 2.201006 3.338806 3.964703 1.077182 3.788569 18 H 4.038000 3.086248 2.020624 3.835176 1.080060 19 H 2.912317 2.265988 4.122528 3.514804 4.017534 20 H 3.295673 2.098029 2.994012 3.683616 2.766570 21 H 3.802148 3.321402 3.871001 3.330003 2.812472 22 H 3.275802 3.300181 4.643519 2.914630 3.931696 23 H 3.217823 3.526617 3.696102 1.990680 2.717034 6 7 8 9 10 6 C 0.000000 7 C 2.326026 0.000000 8 C 1.428373 1.545028 0.000000 9 C 3.648178 4.500898 4.721026 0.000000 10 O 3.970692 5.243953 5.120531 1.432459 0.000000 11 C 3.211656 4.504396 4.180403 2.228636 1.422227 12 O 3.739940 5.239681 4.619440 3.421275 2.337612 13 O 4.413666 5.201917 5.529115 1.242779 2.342949 14 H 3.343263 3.345935 3.815529 4.201921 5.335619 15 H 3.536862 2.171881 3.487179 3.915348 5.122604 16 H 3.900556 3.541239 4.351923 2.162300 3.126017 17 H 2.223182 3.907203 3.325982 3.972063 4.466466 18 H 2.835431 2.954479 3.041100 3.163999 3.249283 19 H 3.159885 1.083096 2.137540 5.484333 6.299548 20 H 2.920804 1.085061 2.176156 4.517071 5.172258 21 H 1.990726 2.170160 1.085998 4.989322 5.147089 22 H 2.173756 2.189819 1.082946 5.673735 6.086590 23 H 1.081979 3.333368 2.114621 4.090768 4.081358 11 12 13 14 15 11 C 0.000000 12 O 1.242924 0.000000 13 O 3.405406 4.536402 0.000000 14 H 5.401706 6.380137 4.066095 0.000000 15 H 4.942875 6.015272 4.181351 2.483211 0.000000 16 H 3.120740 4.285027 2.880995 4.326050 2.765512 17 H 4.350680 4.959467 4.149584 2.565289 4.215246 18 H 2.177671 2.828067 4.336238 5.063454 3.785279 19 H 5.584391 6.292253 6.076311 3.569510 2.496024 20 H 4.336123 5.048776 5.354464 4.208249 2.486142 21 H 3.983982 4.201340 5.964720 4.823474 4.196250 22 H 5.171973 5.521773 6.386489 4.070934 4.095472 23 H 3.263543 3.469443 4.865780 4.114196 4.603601 16 17 18 19 20 16 H 0.000000 17 H 4.947095 0.000000 18 H 2.423838 4.727302 0.000000 19 H 4.430663 4.464359 3.984597 0.000000 20 H 3.171169 4.746419 2.411765 1.773497 0.000000 21 H 4.535215 4.127598 2.687588 2.805259 2.299945 22 H 5.361160 3.556631 4.110508 2.278926 2.960697 23 H 4.713042 2.286317 3.386052 4.100848 3.866792 21 22 23 21 H 0.000000 22 H 1.763156 0.000000 23 H 2.367240 2.589450 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809698 1.390977 0.639460 2 6 0 -1.633974 0.984941 -0.707011 3 6 0 0.499177 0.614991 -1.046574 4 6 0 -1.285167 0.432535 1.512354 5 6 0 0.392997 -0.758581 -0.633456 6 6 0 -1.188250 -0.854405 0.868936 7 6 0 -2.486689 -0.316896 -0.984583 8 6 0 -2.303980 -1.363813 0.136886 9 6 0 1.699960 1.118962 -0.167049 10 8 0 2.611490 0.070090 0.180688 11 6 0 1.861089 -1.103057 -0.108020 12 8 0 2.231160 -2.235438 0.246411 13 8 0 1.849150 2.284840 0.236648 14 1 0 -2.142093 2.346762 1.010777 15 1 0 -1.964235 1.751192 -1.393386 16 1 0 0.621676 1.012811 -2.038298 17 1 0 -1.128999 0.577919 2.568193 18 1 0 0.234057 -1.326946 -1.538017 19 1 0 -3.550261 -0.155233 -1.110188 20 1 0 -2.058195 -0.678071 -1.913724 21 1 0 -1.936256 -2.295392 -0.283033 22 1 0 -3.233644 -1.559100 0.656847 23 1 0 -0.849230 -1.503803 1.665194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611828 0.7059355 0.5568283 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.1495640303 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.988243639100E-01 A.U. after 15 cycles Convg = 0.3232D-08 -V/T = 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.46D-01 Max=4.62D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.68D-02 Max=3.71D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.18D-02 Max=8.66D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.53D-03 Max=2.97D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.06D-04 Max=7.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.24D-04 Max=1.17D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.15D-05 Max=1.77D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.99D-06 Max=3.19D-05 LinEq1: Iter= 8 NonCon= 45 RMS=7.41D-07 Max=6.46D-06 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-07 Max=1.63D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.41D-08 Max=1.70D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=3.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 107.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042823927 -0.051027561 -0.031436397 2 6 -0.031089559 0.027128786 -0.006368772 3 6 -0.014835865 -0.057802172 0.005783944 4 6 -0.030844719 0.044214092 0.031311423 5 6 0.037768248 -0.017250245 -0.001948967 6 6 0.069271519 -0.069379883 -0.006916838 7 6 0.043381507 -0.015405400 0.006875113 8 6 0.007623795 0.061826113 0.030305776 9 6 -0.022162415 -0.006021302 0.048363627 10 8 -0.048157260 0.025685103 0.004189471 11 6 -0.049147909 -0.029058996 -0.035604672 12 8 0.006000521 0.012052870 0.056167961 13 8 0.011594803 0.016158384 -0.053454615 14 1 0.000182785 0.002221237 0.015263217 15 1 0.014624961 0.020379486 0.014070061 16 1 -0.011393395 0.014883218 0.004901430 17 1 0.005527016 -0.010542921 0.000217319 18 1 -0.023015985 0.005414521 -0.029681559 19 1 -0.017449372 0.002768385 0.017792217 20 1 0.006391974 0.023138880 -0.011930847 21 1 0.000018533 0.019034660 -0.027455526 22 1 -0.018484094 -0.015903923 -0.000965363 23 1 0.021370985 -0.002513331 -0.029478004 ------------------------------------------------------------------- Cartesian Forces: Max 0.069379883 RMS 0.028841516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060184199 RMS 0.015802116 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05563 -0.00568 0.00291 0.00371 0.00651 Eigenvalues --- 0.00832 0.01049 0.01429 0.01586 0.01766 Eigenvalues --- 0.02069 0.02309 0.02592 0.02814 0.03134 Eigenvalues --- 0.03308 0.03413 0.03592 0.03761 0.03948 Eigenvalues --- 0.04072 0.04173 0.04381 0.04702 0.04857 Eigenvalues --- 0.05595 0.05971 0.06601 0.06698 0.07057 Eigenvalues --- 0.08651 0.09610 0.09624 0.09922 0.10543 Eigenvalues --- 0.11719 0.13645 0.14088 0.17838 0.20895 Eigenvalues --- 0.21187 0.24950 0.25265 0.29112 0.31302 Eigenvalues --- 0.34705 0.37409 0.37601 0.37832 0.38380 Eigenvalues --- 0.38778 0.39100 0.39339 0.39437 0.40641 Eigenvalues --- 0.42491 0.44612 0.46465 0.51914 0.55819 Eigenvalues --- 0.66153 1.02407 1.032551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D36 D35 R7 1 0.62371 0.60293 0.11897 0.11637 -0.11240 R10 D48 D42 D5 D13 1 -0.10938 0.09920 -0.09767 -0.08624 0.08287 RFO step: Lambda0=4.222507995D-02 Lambda=-1.17418461D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.243 Iteration 1 RMS(Cart)= 0.02482836 RMS(Int)= 0.00051492 Iteration 2 RMS(Cart)= 0.00055931 RMS(Int)= 0.00030254 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00030254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67830 0.02570 0.00000 -0.01023 -0.00981 2.66850 R2 2.64270 -0.01403 0.00000 0.00284 0.00317 2.64588 R3 2.03695 0.01215 0.00000 0.00658 0.00658 2.04353 R4 4.14126 -0.05189 0.00000 0.16167 0.16160 4.30286 R5 2.98729 -0.01913 0.00000 -0.03600 -0.03591 2.95138 R6 2.04171 0.01975 0.00000 0.00759 0.00759 2.04931 R7 2.71795 0.01826 0.00000 -0.01120 -0.01141 2.70654 R8 2.96960 -0.03706 0.00000 -0.03140 -0.03147 2.93812 R9 2.03247 0.01255 0.00000 0.00305 0.00305 2.03552 R10 2.72514 0.01289 0.00000 -0.01089 -0.01108 2.71406 R11 2.03558 0.01078 0.00000 0.00592 0.00592 2.04150 R12 4.12580 -0.06018 0.00000 -0.03163 -0.03188 4.09391 R13 3.01767 -0.05629 0.00000 -0.03769 -0.03774 2.97994 R14 2.04102 0.01939 0.00000 0.00864 0.00864 2.04965 R15 2.69923 0.05017 0.00000 0.01927 0.01925 2.71848 R16 2.04464 0.02653 0.00000 0.01084 0.01084 2.05548 R17 2.91968 0.01035 0.00000 -0.00139 -0.00128 2.91840 R18 2.04675 0.02083 0.00000 0.01157 0.01157 2.05832 R19 2.05047 0.02560 0.00000 0.01281 0.01281 2.06328 R20 2.05224 0.03104 0.00000 0.01275 0.01275 2.06498 R21 2.04647 0.02285 0.00000 0.01078 0.01078 2.05725 R22 2.70696 -0.03319 0.00000 -0.00838 -0.00831 2.69864 R23 2.34851 -0.05352 0.00000 -0.01090 -0.01090 2.33761 R24 2.68762 -0.02699 0.00000 -0.00993 -0.00990 2.67772 R25 2.34879 -0.05432 0.00000 -0.01073 -0.01073 2.33806 A1 1.92852 0.00460 0.00000 0.00955 0.00991 1.93843 A2 2.23894 -0.00927 0.00000 -0.00976 -0.00997 2.22897 A3 2.10407 0.00528 0.00000 -0.00033 -0.00049 2.10357 A4 1.89258 -0.01851 0.00000 -0.04567 -0.04532 1.84726 A5 1.91332 0.01453 0.00000 0.03129 0.03024 1.94356 A6 1.94170 0.01121 0.00000 0.02303 0.02192 1.96362 A7 1.93782 -0.00499 0.00000 -0.02277 -0.02257 1.91524 A8 1.89529 -0.00118 0.00000 -0.00656 -0.00623 1.88906 A9 1.88349 -0.00097 0.00000 0.02069 0.01995 1.90344 A10 1.61567 0.01050 0.00000 -0.02131 -0.02148 1.59419 A11 2.21797 -0.00345 0.00000 0.01337 0.01344 2.23141 A12 1.76328 -0.01127 0.00000 -0.03908 -0.03848 1.72481 A13 1.77412 -0.00359 0.00000 0.00945 0.00947 1.78360 A14 2.24785 -0.00216 0.00000 0.01416 0.01302 2.26086 A15 1.88643 0.00891 0.00000 0.02217 0.02162 1.90806 A16 1.93728 0.01029 0.00000 0.01235 0.01199 1.94927 A17 2.18180 -0.00469 0.00000 -0.00917 -0.00908 2.17272 A18 2.15081 -0.00416 0.00000 -0.00016 -0.00008 2.15074 A19 1.86820 -0.00463 0.00000 0.02059 0.02066 1.88885 A20 1.80560 0.00710 0.00000 0.00754 0.00768 1.81328 A21 1.84717 0.00966 0.00000 0.02373 0.02389 1.87106 A22 2.01523 -0.01574 0.00000 -0.02695 -0.02709 1.98815 A23 2.03381 -0.00294 0.00000 -0.03621 -0.03656 1.99725 A24 1.87271 0.00964 0.00000 0.02088 0.01999 1.89269 A25 1.89287 0.00312 0.00000 -0.00193 -0.00208 1.89079 A26 2.08799 -0.00715 0.00000 -0.00132 -0.00186 2.08613 A27 1.80116 0.00932 0.00000 0.01734 0.01760 1.81877 A28 1.80155 -0.01736 0.00000 -0.01098 -0.01058 1.79097 A29 1.88160 -0.00264 0.00000 -0.01155 -0.01166 1.86995 A30 1.99091 0.01437 0.00000 0.00591 0.00575 1.99667 A31 1.94635 0.00521 0.00000 0.00267 0.00276 1.94910 A32 2.01212 -0.01528 0.00000 -0.01820 -0.01809 1.99403 A33 1.78386 0.00781 0.00000 0.01551 0.01540 1.79926 A34 1.87700 0.00668 0.00000 0.00677 0.00662 1.88362 A35 1.92763 -0.00481 0.00000 -0.00401 -0.00400 1.92363 A36 1.91576 0.00004 0.00000 -0.00282 -0.00273 1.91303 A37 1.79540 0.00104 0.00000 0.01416 0.01425 1.80965 A38 1.81275 0.00959 0.00000 0.00909 0.00915 1.82190 A39 2.08151 -0.00845 0.00000 -0.01729 -0.01741 2.06410 A40 1.91839 -0.00076 0.00000 -0.00173 -0.00182 1.91657 A41 1.94893 0.00063 0.00000 -0.00292 -0.00294 1.94598 A42 1.89826 -0.00122 0.00000 0.00017 0.00020 1.89846 A43 1.96848 -0.01414 0.00000 -0.01473 -0.01480 1.95368 A44 2.18267 0.02987 0.00000 0.03084 0.03085 2.21352 A45 2.13136 -0.01575 0.00000 -0.01649 -0.01647 2.11489 A46 1.79154 0.02724 0.00000 0.01375 0.01373 1.80527 A47 1.95403 -0.01396 0.00000 -0.00935 -0.00956 1.94447 A48 2.17013 0.02885 0.00000 0.02509 0.02516 2.19528 A49 2.13711 -0.01330 0.00000 -0.01154 -0.01164 2.12547 D1 -0.98023 -0.00236 0.00000 0.00044 0.00046 -0.97977 D2 1.13794 -0.01112 0.00000 -0.03675 -0.03731 1.10063 D3 -3.06340 0.00408 0.00000 0.02361 0.02394 -3.03946 D4 1.99617 0.00273 0.00000 -0.00310 -0.00306 1.99311 D5 -2.16885 -0.00603 0.00000 -0.04029 -0.04083 -2.20968 D6 -0.08700 0.00917 0.00000 0.02006 0.02042 -0.06659 D7 -0.37617 0.01479 0.00000 0.02464 0.02444 -0.35173 D8 2.93574 0.00591 0.00000 0.00514 0.00513 2.94086 D9 2.91589 0.01174 0.00000 0.02900 0.02881 2.94470 D10 -0.05539 0.00286 0.00000 0.00950 0.00950 -0.04589 D11 1.54693 -0.00309 0.00000 0.00276 0.00272 1.54965 D12 -0.31527 -0.00598 0.00000 0.00408 0.00436 -0.31091 D13 -2.46093 -0.00480 0.00000 0.00249 0.00317 -2.45776 D14 -0.55610 -0.00607 0.00000 0.00744 0.00675 -0.54934 D15 -2.41829 -0.00895 0.00000 0.00876 0.00840 -2.40990 D16 1.71923 -0.00777 0.00000 0.00717 0.00720 1.72644 D17 -2.62417 -0.00121 0.00000 -0.00034 -0.00056 -2.62474 D18 1.79682 -0.00409 0.00000 0.00098 0.00108 1.79789 D19 -0.34884 -0.00291 0.00000 -0.00061 -0.00012 -0.34896 D20 -0.81031 0.01306 0.00000 0.03329 0.03374 -0.77657 D21 1.33641 0.01449 0.00000 0.03050 0.03092 1.36733 D22 -2.86978 0.01191 0.00000 0.02804 0.02838 -2.84141 D23 1.28039 -0.00371 0.00000 -0.01761 -0.01755 1.26284 D24 -2.85608 -0.00228 0.00000 -0.02041 -0.02037 -2.87645 D25 -0.77908 -0.00486 0.00000 -0.02286 -0.02291 -0.80199 D26 -2.92760 -0.00864 0.00000 -0.02608 -0.02622 -2.95383 D27 -0.78089 -0.00721 0.00000 -0.02887 -0.02904 -0.80993 D28 1.29611 -0.00979 0.00000 -0.03133 -0.03158 1.26452 D29 -0.54383 -0.01231 0.00000 -0.01719 -0.01696 -0.56079 D30 -2.67996 0.00434 0.00000 0.00009 0.00030 -2.67966 D31 1.63652 -0.01286 0.00000 -0.03504 -0.03476 1.60176 D32 1.70273 -0.01356 0.00000 -0.00751 -0.00731 1.69541 D33 -0.43340 0.00309 0.00000 0.00977 0.00995 -0.42346 D34 -2.40010 -0.01411 0.00000 -0.02537 -0.02512 -2.42522 D35 -2.40027 -0.00582 0.00000 0.04828 0.04863 -2.35163 D36 1.74679 0.01083 0.00000 0.06555 0.06589 1.81268 D37 -0.21991 -0.00638 0.00000 0.03042 0.03083 -0.18908 D38 2.26734 0.00128 0.00000 -0.02555 -0.02573 2.24161 D39 -0.83529 0.00241 0.00000 -0.01419 -0.01431 -0.84960 D40 0.48167 -0.00823 0.00000 -0.01043 -0.01039 0.47128 D41 -2.62096 -0.00710 0.00000 0.00093 0.00103 -2.61993 D42 -1.92256 -0.00892 0.00000 -0.04956 -0.04943 -1.97199 D43 1.25800 -0.00778 0.00000 -0.03821 -0.03802 1.21998 D44 1.22355 -0.01197 0.00000 0.00728 0.00740 1.23094 D45 -0.83337 0.01350 0.00000 0.02441 0.02440 -0.80897 D46 -3.06703 -0.00930 0.00000 0.00161 0.00165 -3.06538 D47 -2.08479 -0.00337 0.00000 0.02530 0.02537 -2.05942 D48 2.14148 0.02210 0.00000 0.04244 0.04237 2.18385 D49 -0.09218 -0.00070 0.00000 0.01963 0.01962 -0.07256 D50 -0.46187 0.00719 0.00000 0.02344 0.02359 -0.43828 D51 1.76983 -0.01011 0.00000 0.01415 0.01395 1.78377 D52 -2.40095 -0.00378 0.00000 0.00988 0.00987 -2.39107 D53 1.53739 0.00419 0.00000 0.03150 0.03135 1.56874 D54 -2.51410 -0.01311 0.00000 0.02221 0.02170 -2.49240 D55 -0.40169 -0.00678 0.00000 0.01794 0.01763 -0.38406 D56 -2.52420 0.00005 0.00000 0.00039 0.00120 -2.52300 D57 -0.29250 -0.01724 0.00000 -0.00890 -0.00845 -0.30095 D58 1.81991 -0.01092 0.00000 -0.01317 -0.01252 1.80739 D59 0.32289 -0.01042 0.00000 -0.02044 -0.02049 0.30240 D60 -3.03816 -0.00500 0.00000 -0.00179 -0.00186 -3.04002 D61 -1.71204 -0.00145 0.00000 -0.03681 -0.03669 -1.74873 D62 1.21010 0.00397 0.00000 -0.01815 -0.01806 1.19204 D63 2.27092 0.00707 0.00000 0.01719 0.01780 2.28872 D64 -1.09012 0.01249 0.00000 0.03585 0.03643 -1.05370 D65 1.08064 -0.01551 0.00000 -0.02561 -0.02580 1.05483 D66 3.08078 -0.01246 0.00000 -0.01886 -0.01885 3.06192 D67 -1.08707 -0.01164 0.00000 -0.02219 -0.02222 -1.10929 D68 -1.02269 -0.00135 0.00000 -0.01353 -0.01365 -1.03634 D69 0.97745 0.00170 0.00000 -0.00679 -0.00670 0.97075 D70 3.09279 0.00251 0.00000 -0.01011 -0.01006 3.08272 D71 -3.05916 0.00553 0.00000 0.00422 0.00405 -3.05511 D72 -1.05902 0.00858 0.00000 0.01096 0.01100 -1.04802 D73 1.05632 0.00939 0.00000 0.00764 0.00764 1.06395 D74 -0.21150 -0.00071 0.00000 -0.01019 -0.00996 -0.22146 D75 -2.13366 -0.01173 0.00000 -0.02644 -0.02637 -2.16003 D76 2.04118 -0.01009 0.00000 -0.02356 -0.02347 2.01771 D77 -2.43354 0.01032 0.00000 0.00628 0.00644 -2.42711 D78 1.92748 -0.00071 0.00000 -0.00998 -0.00997 1.91751 D79 -0.18086 0.00094 0.00000 -0.00709 -0.00707 -0.18793 D80 1.75945 0.00896 0.00000 0.00788 0.00804 1.76749 D81 -0.16272 -0.00206 0.00000 -0.00837 -0.00837 -0.17109 D82 -2.27106 -0.00041 0.00000 -0.00549 -0.00547 -2.27653 D83 -0.27360 -0.00468 0.00000 -0.00338 -0.00349 -0.27709 D84 2.83033 -0.00462 0.00000 -0.01315 -0.01296 2.81737 D85 -0.02285 0.00659 0.00000 0.01411 0.01427 -0.00858 D86 -2.94979 -0.00485 0.00000 -0.00946 -0.00885 -2.95864 Item Value Threshold Converged? Maximum Force 0.060184 0.000450 NO RMS Force 0.015802 0.000300 NO Maximum Displacement 0.114697 0.001800 NO RMS Displacement 0.024949 0.001200 NO Predicted change in Energy=-1.743937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031728 -0.470682 1.414490 2 6 0 -1.774835 0.892090 1.148210 3 6 0 0.458509 1.032894 0.727539 4 6 0 -1.606497 -1.279552 0.353693 5 6 0 0.246110 0.779913 -0.666089 6 6 0 -1.468463 -0.529533 -0.863330 7 6 0 -2.578119 1.389936 -0.095220 8 6 0 -2.512495 0.377397 -1.259470 9 6 0 1.563543 -0.001034 1.084273 10 8 0 2.367996 -0.334091 -0.047666 11 6 0 1.602495 0.133455 -1.144598 12 8 0 1.895926 -0.151071 -2.312383 13 8 0 1.741807 -0.547536 2.179605 14 1 0 -2.356297 -0.912796 2.346477 15 1 0 -2.001544 1.530448 1.995043 16 1 0 0.663471 1.962108 1.232323 17 1 0 -1.533056 -2.356500 0.396932 18 1 0 0.133987 1.742396 -1.153405 19 1 0 -3.627398 1.602151 0.105707 20 1 0 -2.063398 2.313189 -0.368685 21 1 0 -2.121507 0.867165 -2.154647 22 1 0 -3.494522 -0.034297 -1.485948 23 1 0 -1.215834 -1.278045 -1.611012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412107 0.000000 3 C 2.988967 2.276976 0.000000 4 C 1.400137 2.318540 3.122726 0.000000 5 C 3.328866 2.718177 1.432240 2.951865 0.000000 6 C 2.347168 2.482170 2.947077 1.436219 2.166405 7 C 2.457574 1.561805 3.166310 2.876063 2.945214 8 C 2.846127 2.570209 3.633833 2.483668 2.850267 9 C 3.640822 3.456375 1.554788 3.495356 2.325785 10 O 4.638332 4.482933 2.473000 4.105068 2.475046 11 C 4.485699 4.151970 2.371200 3.813017 1.576914 12 O 5.423855 5.151541 3.564977 4.544051 2.509762 13 O 3.851087 3.937394 2.500622 3.883420 3.478104 14 H 1.081392 2.243112 3.785472 2.160532 4.325892 15 H 2.083860 1.084446 2.811760 3.278139 3.563268 16 H 3.635348 2.664086 1.077152 4.053778 2.275027 17 H 2.200092 3.343084 3.945075 1.080314 3.759325 18 H 4.022701 3.108706 2.036334 3.799053 1.084630 19 H 2.925015 2.241202 4.171974 3.528420 4.034329 20 H 3.306154 2.098514 3.033295 3.693018 2.788048 21 H 3.812694 3.321094 3.871814 3.341467 2.798040 22 H 3.277612 3.279375 4.654554 2.915403 3.915027 23 H 3.235921 3.554613 3.689537 2.003168 2.695431 6 7 8 9 10 6 C 0.000000 7 C 2.346421 0.000000 8 C 1.438559 1.544350 0.000000 9 C 3.642187 4.525413 4.717036 0.000000 10 O 3.927075 5.238185 5.078767 1.428060 0.000000 11 C 3.154274 4.489707 4.123815 2.233264 1.416987 12 O 3.682675 5.225666 4.563121 3.416176 2.320623 13 O 4.423303 5.252655 5.548137 1.237011 2.323447 14 H 3.352312 3.363579 3.832994 4.217773 5.327828 15 H 3.563424 2.172874 3.490337 3.985572 5.171271 16 H 3.891681 3.549318 4.336716 2.164711 3.133098 17 H 2.220414 3.920479 3.343226 3.950896 4.416560 18 H 2.795291 2.932490 2.979654 3.176536 3.244265 19 H 3.184982 1.089217 2.146331 5.520295 6.302167 20 H 2.946132 1.091841 2.177723 4.541081 5.171885 21 H 2.011152 2.173251 1.092743 4.982366 5.102747 22 H 2.176655 2.191429 1.088651 5.673726 6.043811 23 H 1.087713 3.357316 2.131995 4.076795 4.022305 11 12 13 14 15 11 C 0.000000 12 O 1.237246 0.000000 13 O 3.396098 4.512083 0.000000 14 H 5.380918 6.353471 4.117731 0.000000 15 H 4.979763 6.047454 4.285413 2.493751 0.000000 16 H 3.142530 4.306902 2.891101 4.315717 2.805420 17 H 4.290439 4.895122 4.144273 2.561783 4.228688 18 H 2.178368 2.834233 4.351762 5.049825 3.810268 19 H 5.574237 6.279176 6.144149 3.600237 2.493618 20 H 4.334980 5.052404 5.399733 4.226686 2.490727 21 H 3.927687 4.147463 5.975979 4.845978 4.204077 22 H 5.111188 5.454682 6.412397 4.093262 4.098135 23 H 3.186354 3.383052 4.863133 4.134704 4.637737 16 17 18 19 20 16 H 0.000000 17 H 4.916603 0.000000 18 H 2.453635 4.688659 0.000000 19 H 4.450887 4.487983 3.969011 0.000000 20 H 3.181556 4.761662 2.402101 1.782336 0.000000 21 H 4.519576 4.153173 2.618352 2.813737 2.298701 22 H 5.353834 3.575641 4.053801 2.286697 2.967674 23 H 4.702652 2.301202 3.339834 4.130169 3.893419 21 22 23 21 H 0.000000 22 H 1.773405 0.000000 23 H 2.391174 2.599032 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811852 1.393420 0.664350 2 6 0 -1.698323 1.004950 -0.688517 3 6 0 0.519590 0.631987 -1.044019 4 6 0 -1.260301 0.426447 1.513550 5 6 0 0.388460 -0.736197 -0.641293 6 6 0 -1.161443 -0.852631 0.867864 7 6 0 -2.505290 -0.301203 -0.974877 8 6 0 -2.284395 -1.361158 0.126358 9 6 0 1.718700 1.115061 -0.180225 10 8 0 2.596613 0.041838 0.161562 11 6 0 1.825102 -1.114643 -0.112618 12 8 0 2.191448 -2.241698 0.242793 13 8 0 1.915854 2.261960 0.239236 14 1 0 -2.119610 2.354493 1.052978 15 1 0 -2.025831 1.780570 -1.372019 16 1 0 0.601137 1.050858 -2.033036 17 1 0 -1.069268 0.574389 2.566497 18 1 0 0.188205 -1.316103 -1.535737 19 1 0 -3.578381 -0.149322 -1.083515 20 1 0 -2.086590 -0.647974 -1.921744 21 1 0 -1.917337 -2.288403 -0.320378 22 1 0 -3.205499 -1.573140 0.666538 23 1 0 -0.799628 -1.518371 1.648249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2641916 0.7056584 0.5569831 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.3232809636 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.813605787118E-01 A.U. after 15 cycles Convg = 0.4933D-08 -V/T = 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.50D-01 Max=5.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.72D-02 Max=3.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.26D-02 Max=1.26D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.01D-03 Max=4.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.15D-04 Max=8.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.41D-04 Max=2.02D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.81D-05 Max=4.40D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.26D-06 Max=9.81D-05 LinEq1: Iter= 8 NonCon= 55 RMS=1.21D-06 Max=1.30D-05 LinEq1: Iter= 9 NonCon= 10 RMS=2.03D-07 Max=2.41D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.35D-08 Max=2.61D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.24D-09 Max=5.42D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 109.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040725941 -0.041474347 -0.027268150 2 6 -0.035220778 0.020280439 -0.002458687 3 6 -0.009902981 -0.049493088 0.002794911 4 6 -0.030104153 0.039326680 0.025165015 5 6 0.034198684 -0.008359158 -0.002020812 6 6 0.057350384 -0.064269989 -0.008072634 7 6 0.040652149 -0.013010090 0.004508804 8 6 0.010403725 0.055025656 0.027737831 9 6 -0.020056949 -0.004388670 0.040037716 10 8 -0.038350735 0.020099732 0.003890522 11 6 -0.046139519 -0.027293573 -0.026695464 12 8 0.007193474 0.010529736 0.043859641 13 8 0.009712722 0.013083914 -0.041936032 14 1 0.001523745 0.002433383 0.013171858 15 1 0.014704803 0.017443067 0.011439451 16 1 -0.013488705 0.012390377 0.004727282 17 1 0.006273740 -0.008460787 0.000564180 18 1 -0.022842207 0.002036245 -0.025816148 19 1 -0.014496815 0.002215072 0.014899795 20 1 0.004389278 0.019317354 -0.010124386 21 1 -0.000980540 0.015870130 -0.022395454 22 1 -0.014584638 -0.013967200 -0.000834069 23 1 0.019039373 0.000665116 -0.025175169 ------------------------------------------------------------------- Cartesian Forces: Max 0.064269989 RMS 0.024991366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053472626 RMS 0.013408413 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07457 -0.00533 0.00273 0.00354 0.00670 Eigenvalues --- 0.00832 0.01077 0.01436 0.01563 0.01747 Eigenvalues --- 0.01923 0.02338 0.02509 0.02734 0.03142 Eigenvalues --- 0.03227 0.03369 0.03588 0.03732 0.03939 Eigenvalues --- 0.04022 0.04179 0.04360 0.04619 0.04754 Eigenvalues --- 0.05427 0.05851 0.06623 0.06715 0.07161 Eigenvalues --- 0.08626 0.09542 0.09859 0.10112 0.10631 Eigenvalues --- 0.11984 0.13799 0.14696 0.17775 0.21293 Eigenvalues --- 0.23069 0.26891 0.27320 0.30662 0.31639 Eigenvalues --- 0.34883 0.36549 0.36744 0.36997 0.37819 Eigenvalues --- 0.38267 0.38656 0.38775 0.39242 0.39605 Eigenvalues --- 0.41722 0.44274 0.46734 0.51129 0.56277 Eigenvalues --- 0.65829 1.05864 1.066901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 R10 D36 1 0.62918 0.59916 -0.12935 -0.12859 0.11321 D35 R1 R2 D48 D42 1 0.11070 -0.10066 0.09944 0.09669 -0.09003 RFO step: Lambda0=2.923519102D-02 Lambda=-9.92871199D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.02446955 RMS(Int)= 0.00050200 Iteration 2 RMS(Cart)= 0.00054638 RMS(Int)= 0.00030128 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00030128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66850 0.02007 0.00000 -0.00596 -0.00600 2.66250 R2 2.64588 -0.01131 0.00000 0.00526 0.00554 2.65142 R3 2.04353 0.00990 0.00000 0.00598 0.00598 2.04951 R4 4.30286 -0.04508 0.00000 -0.04206 -0.04259 4.26027 R5 2.95138 -0.01674 0.00000 -0.02199 -0.02232 2.92906 R6 2.04931 0.01613 0.00000 0.00919 0.00919 2.05850 R7 2.70654 0.01508 0.00000 -0.01232 -0.01226 2.69428 R8 2.93812 -0.03064 0.00000 -0.01634 -0.01655 2.92157 R9 2.03552 0.01034 0.00000 0.00613 0.00613 2.04165 R10 2.71406 0.01008 0.00000 -0.02409 -0.02386 2.69020 R11 2.04150 0.00888 0.00000 0.00596 0.00596 2.04746 R12 4.09391 -0.05347 0.00000 0.15124 0.15152 4.24543 R13 2.97994 -0.04720 0.00000 -0.04678 -0.04651 2.93343 R14 2.04965 0.01577 0.00000 0.00528 0.00528 2.05494 R15 2.71848 0.04049 0.00000 0.01213 0.01252 2.73100 R16 2.05548 0.02127 0.00000 0.00684 0.00684 2.06232 R17 2.91840 0.00768 0.00000 -0.00136 -0.00133 2.91706 R18 2.05832 0.01715 0.00000 0.01037 0.01037 2.06869 R19 2.06328 0.02094 0.00000 0.01112 0.01112 2.07440 R20 2.06498 0.02511 0.00000 0.01176 0.01176 2.07674 R21 2.05725 0.01861 0.00000 0.01067 0.01067 2.06792 R22 2.69864 -0.02622 0.00000 -0.01253 -0.01280 2.68584 R23 2.33761 -0.04151 0.00000 -0.00861 -0.00861 2.32900 R24 2.67772 -0.02110 0.00000 -0.00038 -0.00038 2.67734 R25 2.33806 -0.04211 0.00000 -0.00843 -0.00843 2.32962 A1 1.93843 0.00428 0.00000 0.01270 0.01266 1.95109 A2 2.22897 -0.00858 0.00000 -0.01255 -0.01250 2.21647 A3 2.10357 0.00486 0.00000 0.00047 0.00048 2.10406 A4 1.84726 -0.01640 0.00000 -0.00850 -0.00817 1.83908 A5 1.94356 0.01243 0.00000 0.01967 0.01913 1.96269 A6 1.96362 0.00957 0.00000 0.00823 0.00810 1.97172 A7 1.91524 -0.00485 0.00000 -0.01164 -0.01163 1.90361 A8 1.88906 -0.00127 0.00000 -0.01509 -0.01514 1.87392 A9 1.90344 -0.00055 0.00000 0.00526 0.00514 1.90858 A10 1.59419 0.00909 0.00000 0.02756 0.02746 1.62165 A11 2.23141 -0.00323 0.00000 -0.02532 -0.02564 2.20577 A12 1.72481 -0.01056 0.00000 -0.02193 -0.02184 1.70297 A13 1.78360 -0.00273 0.00000 0.00408 0.00469 1.78828 A14 2.26086 -0.00208 0.00000 -0.00299 -0.00293 2.25794 A15 1.90806 0.00820 0.00000 0.01328 0.01264 1.92070 A16 1.94927 0.00914 0.00000 0.01369 0.01366 1.96293 A17 2.17272 -0.00399 0.00000 -0.01008 -0.01023 2.16249 A18 2.15074 -0.00395 0.00000 -0.00052 -0.00058 2.15015 A19 1.88885 -0.00378 0.00000 -0.02627 -0.02622 1.86263 A20 1.81328 0.00663 0.00000 0.01573 0.01496 1.82824 A21 1.87106 0.00888 0.00000 0.02944 0.02877 1.89983 A22 1.98815 -0.01500 0.00000 -0.02898 -0.02894 1.95921 A23 1.99725 -0.00359 0.00000 -0.01622 -0.01580 1.98145 A24 1.89269 0.00909 0.00000 0.03212 0.03137 1.92406 A25 1.89079 0.00197 0.00000 -0.02180 -0.02191 1.86888 A26 2.08613 -0.00643 0.00000 0.01361 0.01190 2.09802 A27 1.81877 0.00908 0.00000 0.03161 0.03116 1.84992 A28 1.79097 -0.01534 0.00000 -0.04799 -0.04765 1.74332 A29 1.86995 -0.00239 0.00000 -0.00296 -0.00275 1.86720 A30 1.99667 0.01227 0.00000 0.02099 0.01991 2.01658 A31 1.94910 0.00441 0.00000 0.00763 0.00714 1.95624 A32 1.99403 -0.01342 0.00000 -0.01746 -0.01739 1.97664 A33 1.79926 0.00736 0.00000 0.01140 0.01163 1.81089 A34 1.88362 0.00593 0.00000 0.00300 0.00317 1.88678 A35 1.92363 -0.00439 0.00000 -0.00307 -0.00303 1.92060 A36 1.91303 -0.00016 0.00000 -0.00139 -0.00143 1.91161 A37 1.80965 0.00187 0.00000 0.01632 0.01667 1.82632 A38 1.82190 0.00835 0.00000 0.01133 0.01109 1.83300 A39 2.06410 -0.00801 0.00000 -0.02032 -0.02029 2.04381 A40 1.91657 -0.00090 0.00000 -0.00312 -0.00321 1.91336 A41 1.94598 0.00034 0.00000 -0.00214 -0.00236 1.94362 A42 1.89846 -0.00095 0.00000 -0.00059 -0.00049 1.89797 A43 1.95368 -0.01195 0.00000 -0.01302 -0.01327 1.94040 A44 2.21352 0.02575 0.00000 0.02383 0.02395 2.23747 A45 2.11489 -0.01383 0.00000 -0.01103 -0.01090 2.10398 A46 1.80527 0.02255 0.00000 0.01292 0.01274 1.81801 A47 1.94447 -0.01185 0.00000 -0.01012 -0.00978 1.93469 A48 2.19528 0.02525 0.00000 0.03097 0.03080 2.22608 A49 2.12547 -0.01206 0.00000 -0.01833 -0.01860 2.10687 D1 -0.97977 -0.00266 0.00000 -0.02936 -0.02941 -1.00918 D2 1.10063 -0.01168 0.00000 -0.03783 -0.03810 1.06253 D3 -3.03946 0.00386 0.00000 -0.01028 -0.01039 -3.04985 D4 1.99311 0.00183 0.00000 -0.02465 -0.02451 1.96860 D5 -2.20968 -0.00720 0.00000 -0.03313 -0.03319 -2.24287 D6 -0.06659 0.00835 0.00000 -0.00557 -0.00548 -0.07207 D7 -0.35173 0.01307 0.00000 0.01019 0.01047 -0.34126 D8 2.94086 0.00473 0.00000 -0.01213 -0.01173 2.92913 D9 2.94470 0.01044 0.00000 0.00743 0.00747 2.95217 D10 -0.04589 0.00210 0.00000 -0.01489 -0.01473 -0.06063 D11 1.54965 -0.00245 0.00000 0.01489 0.01465 1.56430 D12 -0.31091 -0.00552 0.00000 -0.00643 -0.00643 -0.31734 D13 -2.45776 -0.00427 0.00000 0.01442 0.01397 -2.44379 D14 -0.54934 -0.00512 0.00000 0.00266 0.00284 -0.54650 D15 -2.40990 -0.00819 0.00000 -0.01865 -0.01824 -2.42814 D16 1.72644 -0.00694 0.00000 0.00219 0.00216 1.72860 D17 -2.62474 -0.00092 0.00000 0.01192 0.01190 -2.61283 D18 1.79789 -0.00399 0.00000 -0.00939 -0.00918 1.78871 D19 -0.34896 -0.00274 0.00000 0.01145 0.01122 -0.33773 D20 -0.77657 0.01223 0.00000 0.02933 0.02950 -0.74707 D21 1.36733 0.01341 0.00000 0.02606 0.02607 1.39339 D22 -2.84141 0.01106 0.00000 0.02273 0.02277 -2.81864 D23 1.26284 -0.00348 0.00000 0.02346 0.02355 1.28639 D24 -2.87645 -0.00231 0.00000 0.02019 0.02011 -2.85634 D25 -0.80199 -0.00466 0.00000 0.01686 0.01682 -0.78518 D26 -2.95383 -0.00819 0.00000 0.00145 0.00151 -2.95231 D27 -0.80993 -0.00702 0.00000 -0.00183 -0.00192 -0.81185 D28 1.26452 -0.00937 0.00000 -0.00516 -0.00522 1.25931 D29 -0.56079 -0.01080 0.00000 -0.00484 -0.00470 -0.56549 D30 -2.67966 0.00492 0.00000 0.03328 0.03357 -2.64609 D31 1.60176 -0.01201 0.00000 -0.02225 -0.02241 1.57935 D32 1.69541 -0.01202 0.00000 -0.02221 -0.02200 1.67341 D33 -0.42346 0.00369 0.00000 0.01591 0.01627 -0.40719 D34 -2.42522 -0.01323 0.00000 -0.03962 -0.03971 -2.46493 D35 -2.35163 -0.00424 0.00000 0.00114 0.00126 -2.35037 D36 1.81268 0.01148 0.00000 0.03926 0.03953 1.85221 D37 -0.18908 -0.00545 0.00000 -0.01627 -0.01645 -0.20553 D38 2.24161 0.00083 0.00000 0.01340 0.01326 2.25487 D39 -0.84960 0.00209 0.00000 0.01886 0.01879 -0.83081 D40 0.47128 -0.00767 0.00000 -0.01686 -0.01668 0.45460 D41 -2.61993 -0.00642 0.00000 -0.01141 -0.01115 -2.63108 D42 -1.97199 -0.00894 0.00000 -0.02626 -0.02646 -1.99845 D43 1.21998 -0.00769 0.00000 -0.02081 -0.02093 1.19905 D44 1.23094 -0.01098 0.00000 -0.03073 -0.03041 1.20053 D45 -0.80897 0.01199 0.00000 0.04138 0.04168 -0.76729 D46 -3.06538 -0.00856 0.00000 -0.02834 -0.02850 -3.09388 D47 -2.05942 -0.00279 0.00000 -0.00973 -0.00938 -2.06880 D48 2.18385 0.02019 0.00000 0.06238 0.06272 2.24656 D49 -0.07256 -0.00037 0.00000 -0.00733 -0.00746 -0.08003 D50 -0.43828 0.00664 0.00000 0.00849 0.00795 -0.43033 D51 1.78377 -0.00892 0.00000 -0.01526 -0.01494 1.76883 D52 -2.39107 -0.00359 0.00000 -0.01634 -0.01633 -2.40741 D53 1.56874 0.00384 0.00000 -0.00551 -0.00562 1.56311 D54 -2.49240 -0.01171 0.00000 -0.02925 -0.02852 -2.52091 D55 -0.38406 -0.00638 0.00000 -0.03033 -0.02991 -0.41396 D56 -2.52300 0.00032 0.00000 0.00002 -0.00032 -2.52332 D57 -0.30095 -0.01523 0.00000 -0.02372 -0.02321 -0.32416 D58 1.80739 -0.00990 0.00000 -0.02480 -0.02461 1.78278 D59 0.30240 -0.00974 0.00000 -0.02390 -0.02406 0.27834 D60 -3.04002 -0.00439 0.00000 -0.01289 -0.01300 -3.05301 D61 -1.74873 -0.00171 0.00000 0.01269 0.01267 -1.73606 D62 1.19204 0.00364 0.00000 0.02370 0.02373 1.21577 D63 2.28872 0.00726 0.00000 0.03034 0.03078 2.31950 D64 -1.05370 0.01261 0.00000 0.04135 0.04184 -1.01185 D65 1.05483 -0.01438 0.00000 -0.04710 -0.04750 1.00734 D66 3.06192 -0.01138 0.00000 -0.03966 -0.03977 3.02215 D67 -1.10929 -0.01108 0.00000 -0.04422 -0.04445 -1.15374 D68 -1.03634 -0.00119 0.00000 0.01055 0.01013 -1.02621 D69 0.97075 0.00181 0.00000 0.01798 0.01786 0.98861 D70 3.08272 0.00211 0.00000 0.01342 0.01318 3.09590 D71 -3.05511 0.00532 0.00000 0.03361 0.03361 -3.02150 D72 -1.04802 0.00831 0.00000 0.04104 0.04134 -1.00668 D73 1.06395 0.00861 0.00000 0.03648 0.03666 1.10061 D74 -0.22146 -0.00073 0.00000 0.00946 0.00927 -0.21219 D75 -2.16003 -0.01074 0.00000 -0.00999 -0.01015 -2.17019 D76 2.01771 -0.00916 0.00000 -0.00576 -0.00587 2.01184 D77 -2.42711 0.00905 0.00000 0.02433 0.02429 -2.40282 D78 1.91751 -0.00096 0.00000 0.00488 0.00487 1.92238 D79 -0.18793 0.00062 0.00000 0.00911 0.00915 -0.17878 D80 1.76749 0.00819 0.00000 0.02599 0.02586 1.79335 D81 -0.17109 -0.00182 0.00000 0.00653 0.00645 -0.16464 D82 -2.27653 -0.00024 0.00000 0.01076 0.01073 -2.26580 D83 -0.27709 -0.00388 0.00000 -0.00110 -0.00110 -0.27819 D84 2.81737 -0.00375 0.00000 -0.00504 -0.00498 2.81239 D85 -0.00858 0.00630 0.00000 0.01605 0.01613 0.00755 D86 -2.95864 -0.00378 0.00000 -0.00097 -0.00056 -2.95919 Item Value Threshold Converged? Maximum Force 0.053473 0.000450 NO RMS Force 0.013408 0.000300 NO Maximum Displacement 0.118783 0.001800 NO RMS Displacement 0.024558 0.001200 NO Predicted change in Energy=-1.763261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999447 -0.475761 1.411998 2 6 0 -1.765505 0.887290 1.142823 3 6 0 0.443186 1.042094 0.718312 4 6 0 -1.605960 -1.293026 0.341555 5 6 0 0.265445 0.807731 -0.676769 6 6 0 -1.495455 -0.572342 -0.881155 7 6 0 -2.555070 1.390820 -0.092299 8 6 0 -2.514718 0.380196 -1.258424 9 6 0 1.524569 0.003712 1.095908 10 8 0 2.331331 -0.328555 -0.026051 11 6 0 1.590171 0.142720 -1.137749 12 8 0 1.920123 -0.156818 -2.287168 13 8 0 1.696921 -0.557433 2.179583 14 1 0 -2.293439 -0.912650 2.360130 15 1 0 -1.978800 1.531591 1.994867 16 1 0 0.623615 1.971011 1.239665 17 1 0 -1.518765 -2.371135 0.404619 18 1 0 0.129211 1.762601 -1.178923 19 1 0 -3.603792 1.615228 0.127239 20 1 0 -2.033980 2.314221 -0.376540 21 1 0 -2.124735 0.872502 -2.160239 22 1 0 -3.511017 -0.016124 -1.477065 23 1 0 -1.235737 -1.309873 -1.642475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408933 0.000000 3 C 2.958300 2.254437 0.000000 4 C 1.403069 2.328360 3.129493 0.000000 5 C 3.337669 2.728003 1.425752 2.992042 0.000000 6 C 2.349870 2.509968 2.987143 1.423592 2.246585 7 C 2.460843 1.549994 3.125418 2.879594 2.938861 8 C 2.851197 2.566019 3.618672 2.487055 2.872353 9 C 3.570503 3.406977 1.546029 3.471425 2.318237 10 O 4.565664 4.430418 2.449050 4.070331 2.445907 11 C 4.446244 4.125040 2.359959 3.803283 1.552302 12 O 5.398942 5.141872 3.556914 4.542511 2.502338 13 O 3.776109 3.892363 2.503129 3.850775 3.474413 14 H 1.084554 2.236143 3.742420 2.166093 4.327858 15 H 2.090364 1.089311 2.781226 3.294072 3.563460 16 H 3.591218 2.625209 1.080394 4.053584 2.270292 17 H 2.199616 3.350098 3.949403 1.083467 3.802367 18 H 4.031665 3.121958 2.053584 3.828776 1.087426 19 H 2.932024 2.222748 4.129877 3.534855 4.033544 20 H 3.314222 2.101590 2.992216 3.702849 2.765322 21 H 3.820260 3.322572 3.861222 3.349270 2.813866 22 H 3.292840 3.275176 4.644913 2.926960 3.947261 23 H 3.257115 3.586929 3.731466 2.018346 2.769545 6 7 8 9 10 6 C 0.000000 7 C 2.366238 0.000000 8 C 1.445184 1.543644 0.000000 9 C 3.655292 4.469827 4.690464 0.000000 10 O 3.928730 5.180497 5.050273 1.421287 0.000000 11 C 3.177773 4.453509 4.113523 2.238939 1.416788 12 O 3.716948 5.219194 4.584158 3.409902 2.304611 13 O 4.422624 5.199670 5.516969 1.232453 2.306444 14 H 3.355371 3.374734 3.848941 4.124944 5.236747 15 H 3.596062 2.169831 3.492395 3.926338 5.110918 16 H 3.931537 3.494966 4.315121 2.168559 3.131507 17 H 2.211202 3.933594 3.365629 3.921691 4.379594 18 H 2.860098 2.919647 2.984580 3.196180 3.248288 19 H 3.201157 1.094703 2.152080 5.462178 6.247197 20 H 2.979412 1.097724 2.179285 4.491083 5.114982 21 H 2.029686 2.174906 1.098964 4.967364 5.084665 22 H 2.174161 2.193377 1.094297 5.654883 6.027941 23 H 1.091335 3.381926 2.153977 4.104087 4.037299 11 12 13 14 15 11 C 0.000000 12 O 1.232783 0.000000 13 O 3.392093 4.490231 0.000000 14 H 5.332109 6.318446 4.010206 0.000000 15 H 4.947706 6.032259 4.231911 2.491331 0.000000 16 H 3.151027 4.318233 2.903181 4.252076 2.745175 17 H 4.285306 4.896413 4.096419 2.559554 4.239315 18 H 2.181769 2.849516 4.372623 5.054809 3.817069 19 H 5.544883 6.283561 6.085239 3.618425 2.477021 20 H 4.292939 5.038994 5.357218 4.239031 2.497825 21 H 3.921555 4.175702 5.956830 4.863020 4.209584 22 H 5.114927 5.493026 6.386447 4.124357 4.098466 23 H 3.217224 3.421201 4.875938 4.159010 4.675074 16 17 18 19 20 16 H 0.000000 17 H 4.913383 0.000000 18 H 2.477385 4.723474 0.000000 19 H 4.385778 4.507257 3.957662 0.000000 20 H 3.129333 4.777889 2.372235 1.790725 0.000000 21 H 4.507715 4.179339 2.614485 2.823438 2.295293 22 H 5.331464 3.613292 4.062512 2.289914 2.970404 23 H 4.746379 2.323139 3.393826 4.158820 3.920949 21 22 23 21 H 0.000000 22 H 1.782739 0.000000 23 H 2.412707 2.622602 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774099 1.394303 0.657304 2 6 0 -1.681523 0.998310 -0.691663 3 6 0 0.510703 0.616371 -1.053264 4 6 0 -1.255092 0.419704 1.522977 5 6 0 0.410054 -0.752915 -0.668956 6 6 0 -1.180365 -0.864804 0.913823 7 6 0 -2.476590 -0.299844 -0.983466 8 6 0 -2.283707 -1.359498 0.122322 9 6 0 1.685152 1.121399 -0.183885 10 8 0 2.563335 0.058242 0.160422 11 6 0 1.815448 -1.112734 -0.116651 12 8 0 2.217406 -2.218434 0.251603 13 8 0 1.878899 2.259018 0.248812 14 1 0 -2.052330 2.373113 1.032505 15 1 0 -1.994716 1.777192 -1.385818 16 1 0 0.569289 1.048183 -2.041878 17 1 0 -1.052510 0.590704 2.573510 18 1 0 0.188078 -1.349844 -1.550373 19 1 0 -3.550814 -0.129923 -1.108139 20 1 0 -2.050026 -0.660342 -1.928497 21 1 0 -1.917872 -2.295265 -0.322902 22 1 0 -3.222014 -1.563101 0.647308 23 1 0 -0.814101 -1.543090 1.686346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604890 0.7122508 0.5635819 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9463172968 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.637251723200E-01 A.U. after 15 cycles Convg = 0.6751D-08 -V/T = 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.45D-01 Max=4.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.50D-02 Max=4.15D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.26D-02 Max=1.49D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.31D-03 Max=5.32D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.56D-04 Max=9.01D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.94D-05 Max=3.62D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.31D-06 Max=7.90D-05 LinEq1: Iter= 8 NonCon= 60 RMS=1.17D-06 Max=1.19D-05 LinEq1: Iter= 9 NonCon= 12 RMS=2.10D-07 Max=2.65D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.55D-08 Max=2.68D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.12D-09 Max=4.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 109.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036447764 -0.033664440 -0.023996468 2 6 -0.036514797 0.016401446 0.002214376 3 6 -0.006641583 -0.042858612 0.000889068 4 6 -0.027024751 0.035062186 0.020155598 5 6 0.033652002 0.000456180 0.001225594 6 6 0.040209328 -0.060609286 -0.008583642 7 6 0.037150802 -0.011218546 0.001507116 8 6 0.014933759 0.048773102 0.024962675 9 6 -0.018939877 -0.003240054 0.032164816 10 8 -0.029864260 0.015316628 0.002450106 11 6 -0.041271887 -0.025965617 -0.020757773 12 8 0.006548831 0.009146183 0.033772958 13 8 0.009432547 0.010612920 -0.031903630 14 1 0.003095071 0.002393585 0.011122020 15 1 0.014232071 0.014653199 0.008883271 16 1 -0.014894454 0.010052674 0.004531792 17 1 0.006849765 -0.006624082 0.000814661 18 1 -0.021992701 -0.001156996 -0.023363728 19 1 -0.011366179 0.002023669 0.012718894 20 1 0.002669296 0.015751449 -0.008704688 21 1 -0.001801917 0.012921946 -0.017982807 22 1 -0.011587657 -0.011696410 -0.000430192 23 1 0.016678827 0.003468876 -0.021690016 ------------------------------------------------------------------- Cartesian Forces: Max 0.060609286 RMS 0.021605091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044499123 RMS 0.011223784 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09105 -0.00262 0.00263 0.00344 0.00693 Eigenvalues --- 0.00852 0.01087 0.01419 0.01591 0.01732 Eigenvalues --- 0.01978 0.02323 0.02444 0.02673 0.03123 Eigenvalues --- 0.03209 0.03299 0.03629 0.03721 0.03815 Eigenvalues --- 0.03972 0.04125 0.04328 0.04526 0.04671 Eigenvalues --- 0.05193 0.05655 0.06635 0.06751 0.07267 Eigenvalues --- 0.08641 0.09501 0.09989 0.10331 0.10737 Eigenvalues --- 0.12180 0.14021 0.15179 0.17669 0.21694 Eigenvalues --- 0.25371 0.28221 0.28905 0.31478 0.32493 Eigenvalues --- 0.35029 0.35704 0.35863 0.36595 0.37282 Eigenvalues --- 0.37861 0.38241 0.38335 0.38670 0.38894 Eigenvalues --- 0.41071 0.44194 0.47888 0.50012 0.57414 Eigenvalues --- 0.65700 1.08676 1.095041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 R10 R2 1 0.61699 0.60528 -0.14307 -0.14258 0.12167 R1 D36 D35 D48 D42 1 -0.11802 0.11419 0.11025 0.09471 -0.08894 RFO step: Lambda0=1.795298989D-02 Lambda=-8.38446961D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.02667941 RMS(Int)= 0.00051476 Iteration 2 RMS(Cart)= 0.00057450 RMS(Int)= 0.00030396 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00030396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66250 0.01518 0.00000 -0.00666 -0.00670 2.65580 R2 2.65142 -0.00885 0.00000 0.00619 0.00645 2.65787 R3 2.04951 0.00792 0.00000 0.00525 0.00525 2.05475 R4 4.26027 -0.03891 0.00000 -0.06358 -0.06412 4.19615 R5 2.92906 -0.01450 0.00000 -0.01892 -0.01927 2.90980 R6 2.05850 0.01283 0.00000 0.00809 0.00809 2.06659 R7 2.69428 0.01226 0.00000 -0.01123 -0.01115 2.68313 R8 2.92157 -0.02475 0.00000 -0.01277 -0.01301 2.90856 R9 2.04165 0.00834 0.00000 0.00603 0.00603 2.04768 R10 2.69020 0.00761 0.00000 -0.02291 -0.02270 2.66750 R11 2.04746 0.00719 0.00000 0.00543 0.00543 2.05289 R12 4.24543 -0.04450 0.00000 0.13898 0.13926 4.38469 R13 2.93343 -0.03799 0.00000 -0.03808 -0.03778 2.89565 R14 2.05494 0.01253 0.00000 0.00401 0.00401 2.05895 R15 2.73100 0.03228 0.00000 0.01149 0.01189 2.74289 R16 2.06232 0.01676 0.00000 0.00580 0.00580 2.06812 R17 2.91706 0.00542 0.00000 -0.00271 -0.00269 2.91437 R18 2.06869 0.01385 0.00000 0.00941 0.00941 2.07810 R19 2.07440 0.01677 0.00000 0.00981 0.00981 2.08421 R20 2.07674 0.01991 0.00000 0.01021 0.01021 2.08695 R21 2.06792 0.01487 0.00000 0.00970 0.00970 2.07762 R22 2.68584 -0.02022 0.00000 -0.01001 -0.01030 2.67554 R23 2.32900 -0.03157 0.00000 -0.00675 -0.00675 2.32225 R24 2.67734 -0.01605 0.00000 0.00087 0.00089 2.67823 R25 2.32962 -0.03196 0.00000 -0.00663 -0.00663 2.32299 A1 1.95109 0.00381 0.00000 0.01237 0.01231 1.96340 A2 2.21647 -0.00762 0.00000 -0.01215 -0.01210 2.20437 A3 2.10406 0.00428 0.00000 0.00052 0.00054 2.10460 A4 1.83908 -0.01433 0.00000 -0.00805 -0.00772 1.83136 A5 1.96269 0.01086 0.00000 0.01837 0.01786 1.98055 A6 1.97172 0.00825 0.00000 0.00815 0.00802 1.97974 A7 1.90361 -0.00503 0.00000 -0.01265 -0.01269 1.89093 A8 1.87392 -0.00135 0.00000 -0.01384 -0.01387 1.86006 A9 1.90858 0.00006 0.00000 0.00498 0.00487 1.91346 A10 1.62165 0.00786 0.00000 0.03132 0.03130 1.65294 A11 2.20577 -0.00333 0.00000 -0.03040 -0.03076 2.17501 A12 1.70297 -0.00965 0.00000 -0.01733 -0.01724 1.68573 A13 1.78828 -0.00165 0.00000 0.00433 0.00503 1.79332 A14 2.25794 -0.00186 0.00000 -0.00598 -0.00595 2.25199 A15 1.92070 0.00721 0.00000 0.01162 0.01099 1.93169 A16 1.96293 0.00809 0.00000 0.01418 0.01416 1.97709 A17 2.16249 -0.00354 0.00000 -0.01036 -0.01051 2.15198 A18 2.15015 -0.00360 0.00000 -0.00115 -0.00122 2.14893 A19 1.86263 -0.00288 0.00000 -0.02791 -0.02787 1.83476 A20 1.82824 0.00557 0.00000 0.01434 0.01340 1.84164 A21 1.89983 0.00793 0.00000 0.02863 0.02795 1.92777 A22 1.95921 -0.01419 0.00000 -0.03281 -0.03278 1.92643 A23 1.98145 -0.00389 0.00000 -0.01237 -0.01193 1.96952 A24 1.92406 0.00859 0.00000 0.03232 0.03155 1.95561 A25 1.86888 0.00072 0.00000 -0.02228 -0.02241 1.84647 A26 2.09802 -0.00595 0.00000 0.01090 0.00917 2.10719 A27 1.84992 0.00856 0.00000 0.03134 0.03097 1.88089 A28 1.74332 -0.01368 0.00000 -0.04883 -0.04850 1.69482 A29 1.86720 -0.00206 0.00000 -0.00083 -0.00070 1.86650 A30 2.01658 0.01010 0.00000 0.01771 0.01667 2.03325 A31 1.95624 0.00340 0.00000 0.00642 0.00591 1.96215 A32 1.97664 -0.01156 0.00000 -0.01659 -0.01649 1.96014 A33 1.81089 0.00690 0.00000 0.01195 0.01217 1.82306 A34 1.88678 0.00532 0.00000 0.00377 0.00392 1.89070 A35 1.92060 -0.00392 0.00000 -0.00343 -0.00336 1.91724 A36 1.91161 -0.00037 0.00000 -0.00214 -0.00218 1.90943 A37 1.82632 0.00268 0.00000 0.01795 0.01830 1.84462 A38 1.83300 0.00706 0.00000 0.01086 0.01063 1.84362 A39 2.04381 -0.00749 0.00000 -0.02113 -0.02112 2.02269 A40 1.91336 -0.00098 0.00000 -0.00276 -0.00288 1.91048 A41 1.94362 0.00001 0.00000 -0.00259 -0.00279 1.94083 A42 1.89797 -0.00071 0.00000 -0.00089 -0.00079 1.89718 A43 1.94040 -0.00992 0.00000 -0.01109 -0.01138 1.92903 A44 2.23747 0.02165 0.00000 0.02130 0.02143 2.25890 A45 2.10398 -0.01176 0.00000 -0.01040 -0.01026 2.09372 A46 1.81801 0.01822 0.00000 0.01127 0.01110 1.82911 A47 1.93469 -0.00969 0.00000 -0.00923 -0.00882 1.92588 A48 2.22608 0.02151 0.00000 0.02871 0.02850 2.25458 A49 2.10687 -0.01067 0.00000 -0.01708 -0.01738 2.08949 D1 -1.00918 -0.00276 0.00000 -0.02870 -0.02869 -1.03788 D2 1.06253 -0.01188 0.00000 -0.03909 -0.03932 1.02321 D3 -3.04985 0.00337 0.00000 -0.01132 -0.01140 -3.06125 D4 1.96860 0.00114 0.00000 -0.02312 -0.02295 1.94565 D5 -2.24287 -0.00799 0.00000 -0.03351 -0.03358 -2.27645 D6 -0.07207 0.00726 0.00000 -0.00574 -0.00565 -0.07772 D7 -0.34126 0.01166 0.00000 0.01068 0.01095 -0.33031 D8 2.92913 0.00384 0.00000 -0.01188 -0.01151 2.91763 D9 2.95217 0.00932 0.00000 0.00696 0.00701 2.95918 D10 -0.06063 0.00150 0.00000 -0.01560 -0.01544 -0.07607 D11 1.56430 -0.00199 0.00000 0.01339 0.01313 1.57743 D12 -0.31734 -0.00513 0.00000 -0.00806 -0.00800 -0.32534 D13 -2.44379 -0.00391 0.00000 0.01096 0.01057 -2.43322 D14 -0.54650 -0.00403 0.00000 0.00291 0.00304 -0.54346 D15 -2.42814 -0.00718 0.00000 -0.01853 -0.01809 -2.44623 D16 1.72860 -0.00596 0.00000 0.00049 0.00048 1.72908 D17 -2.61283 -0.00062 0.00000 0.01163 0.01157 -2.60126 D18 1.78871 -0.00377 0.00000 -0.00981 -0.00956 1.77915 D19 -0.33773 -0.00255 0.00000 0.00921 0.00901 -0.32872 D20 -0.74707 0.01130 0.00000 0.02887 0.02904 -0.71804 D21 1.39339 0.01222 0.00000 0.02625 0.02627 1.41967 D22 -2.81864 0.01014 0.00000 0.02260 0.02265 -2.79598 D23 1.28639 -0.00314 0.00000 0.02179 0.02187 1.30825 D24 -2.85634 -0.00222 0.00000 0.01918 0.01910 -2.83723 D25 -0.78518 -0.00430 0.00000 0.01553 0.01548 -0.76969 D26 -2.95231 -0.00760 0.00000 0.00074 0.00080 -2.95151 D27 -0.81185 -0.00668 0.00000 -0.00187 -0.00196 -0.81381 D28 1.25931 -0.00876 0.00000 -0.00553 -0.00558 1.25373 D29 -0.56549 -0.00928 0.00000 -0.00489 -0.00477 -0.57026 D30 -2.64609 0.00558 0.00000 0.03873 0.03898 -2.60711 D31 1.57935 -0.01111 0.00000 -0.02000 -0.02018 1.55917 D32 1.67341 -0.01065 0.00000 -0.02575 -0.02553 1.64788 D33 -0.40719 0.00421 0.00000 0.01787 0.01822 -0.38897 D34 -2.46493 -0.01248 0.00000 -0.04087 -0.04094 -2.50587 D35 -2.35037 -0.00286 0.00000 -0.00738 -0.00725 -2.35762 D36 1.85221 0.01201 0.00000 0.03624 0.03650 1.88871 D37 -0.20553 -0.00469 0.00000 -0.02250 -0.02266 -0.22819 D38 2.25487 0.00064 0.00000 0.01491 0.01477 2.26964 D39 -0.83081 0.00188 0.00000 0.01960 0.01953 -0.81128 D40 0.45460 -0.00695 0.00000 -0.01732 -0.01715 0.43745 D41 -2.63108 -0.00572 0.00000 -0.01262 -0.01239 -2.64347 D42 -1.99845 -0.00881 0.00000 -0.02223 -0.02238 -2.02084 D43 1.19905 -0.00758 0.00000 -0.01753 -0.01762 1.18143 D44 1.20053 -0.00976 0.00000 -0.03111 -0.03075 1.16978 D45 -0.76729 0.01082 0.00000 0.04267 0.04293 -0.72436 D46 -3.09388 -0.00781 0.00000 -0.02756 -0.02775 -3.12163 D47 -2.06880 -0.00200 0.00000 -0.00954 -0.00914 -2.07794 D48 2.24656 0.01857 0.00000 0.06425 0.06454 2.31110 D49 -0.08003 -0.00005 0.00000 -0.00599 -0.00613 -0.08616 D50 -0.43033 0.00564 0.00000 0.00575 0.00515 -0.42518 D51 1.76883 -0.00773 0.00000 -0.01639 -0.01613 1.75270 D52 -2.40741 -0.00354 0.00000 -0.01939 -0.01946 -2.42687 D53 1.56311 0.00333 0.00000 -0.01024 -0.01031 1.55281 D54 -2.52091 -0.01003 0.00000 -0.03238 -0.03159 -2.55251 D55 -0.41396 -0.00584 0.00000 -0.03538 -0.03492 -0.44888 D56 -2.52332 0.00004 0.00000 -0.00361 -0.00395 -2.52727 D57 -0.32416 -0.01332 0.00000 -0.02575 -0.02524 -0.34940 D58 1.78278 -0.00913 0.00000 -0.02875 -0.02856 1.75422 D59 0.27834 -0.00901 0.00000 -0.02434 -0.02451 0.25382 D60 -3.05301 -0.00384 0.00000 -0.01242 -0.01252 -3.06554 D61 -1.73606 -0.00192 0.00000 0.01638 0.01630 -1.71976 D62 1.21577 0.00324 0.00000 0.02831 0.02829 1.24406 D63 2.31950 0.00747 0.00000 0.03261 0.03304 2.35254 D64 -1.01185 0.01264 0.00000 0.04454 0.04503 -0.96682 D65 1.00734 -0.01333 0.00000 -0.04958 -0.04991 0.95742 D66 3.02215 -0.01034 0.00000 -0.04056 -0.04059 2.98156 D67 -1.15374 -0.01054 0.00000 -0.04652 -0.04667 -1.20041 D68 -1.02621 -0.00125 0.00000 0.00910 0.00868 -1.01752 D69 0.98861 0.00173 0.00000 0.01812 0.01800 1.00661 D70 3.09590 0.00154 0.00000 0.01216 0.01193 3.10783 D71 -3.02150 0.00531 0.00000 0.03232 0.03225 -2.98925 D72 -1.00668 0.00829 0.00000 0.04134 0.04157 -0.96512 D73 1.10061 0.00810 0.00000 0.03538 0.03549 1.13610 D74 -0.21219 -0.00071 0.00000 0.01043 0.01027 -0.20193 D75 -2.17019 -0.00968 0.00000 -0.00966 -0.00980 -2.17999 D76 2.01184 -0.00816 0.00000 -0.00506 -0.00515 2.00670 D77 -2.40282 0.00786 0.00000 0.02448 0.02447 -2.37835 D78 1.92238 -0.00111 0.00000 0.00440 0.00439 1.92677 D79 -0.17878 0.00041 0.00000 0.00900 0.00905 -0.16973 D80 1.79335 0.00738 0.00000 0.02680 0.02670 1.82005 D81 -0.16464 -0.00160 0.00000 0.00672 0.00663 -0.15801 D82 -2.26580 -0.00007 0.00000 0.01132 0.01129 -2.25451 D83 -0.27819 -0.00301 0.00000 -0.00025 -0.00022 -0.27841 D84 2.81239 -0.00291 0.00000 -0.00337 -0.00329 2.80909 D85 0.00755 0.00585 0.00000 0.01579 0.01584 0.02339 D86 -2.95919 -0.00294 0.00000 -0.00088 -0.00050 -2.95970 Item Value Threshold Converged? Maximum Force 0.044499 0.000450 NO RMS Force 0.011224 0.000300 NO Maximum Displacement 0.133906 0.001800 NO RMS Displacement 0.026812 0.001200 NO Predicted change in Energy=-1.685151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960946 -0.480349 1.409027 2 6 0 -1.751330 0.882724 1.138462 3 6 0 0.420304 1.053050 0.707585 4 6 0 -1.600140 -1.305149 0.328417 5 6 0 0.279256 0.837868 -0.688763 6 6 0 -1.519300 -0.612873 -0.899095 7 6 0 -2.530153 1.391401 -0.088593 8 6 0 -2.512833 0.383386 -1.255659 9 6 0 1.475825 0.006708 1.107597 10 8 0 2.288023 -0.328600 -0.002580 11 6 0 1.574817 0.149021 -1.130339 12 8 0 1.940320 -0.166296 -2.260870 13 8 0 1.637375 -0.567599 2.181942 14 1 0 -2.222579 -0.912730 2.371773 15 1 0 -1.951160 1.531931 1.995515 16 1 0 0.580571 1.981902 1.242095 17 1 0 -1.496815 -2.383505 0.409726 18 1 0 0.122304 1.783965 -1.205851 19 1 0 -3.577630 1.626419 0.149865 20 1 0 -2.005442 2.315424 -0.384023 21 1 0 -2.125362 0.878360 -2.163674 22 1 0 -3.522012 0.001165 -1.465927 23 1 0 -1.254942 -1.338222 -1.674790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405387 0.000000 3 C 2.917822 2.220508 0.000000 4 C 1.406483 2.337910 3.128428 0.000000 5 C 3.340198 2.732040 1.419854 3.026434 0.000000 6 C 2.353729 2.538166 3.019731 1.411582 2.320278 7 C 2.463800 1.539799 3.074667 2.882742 2.925642 8 C 2.855025 2.561453 3.592501 2.488665 2.885079 9 C 3.484176 3.344082 1.539144 3.433606 2.312901 10 O 4.479888 4.368713 2.429334 4.022563 2.422115 11 C 4.398421 4.092559 2.351198 3.784565 1.532312 12 O 5.365320 5.126811 3.550913 4.531694 2.497800 13 O 3.681430 3.830876 2.506291 3.802767 3.472862 14 H 1.087329 2.228629 3.690344 2.171803 4.323269 15 H 2.096029 1.093591 2.740791 3.309298 3.558346 16 H 3.542578 2.580057 1.083584 4.049076 2.264469 17 H 2.199096 3.356201 3.946387 1.086342 3.839056 18 H 4.037900 3.133455 2.069850 3.855310 1.089547 19 H 2.938984 2.205851 4.077165 3.540683 4.025007 20 H 3.321650 2.105983 2.944391 3.712195 2.737861 21 H 3.825875 3.323255 3.841231 3.354711 2.821204 22 H 3.306682 3.270368 4.623037 2.935936 3.969093 23 H 3.277852 3.618479 3.768333 2.033001 2.839257 6 7 8 9 10 6 C 0.000000 7 C 2.386598 0.000000 8 C 1.451474 1.542218 0.000000 9 C 3.658068 4.404101 4.651479 0.000000 10 O 3.921767 5.116700 5.012519 1.415835 0.000000 11 C 3.194921 4.413562 4.096281 2.244640 1.417259 12 O 3.744708 5.208680 4.598171 3.404741 2.290658 13 O 4.411285 5.134326 5.472266 1.228880 2.291855 14 H 3.359031 3.384822 3.862956 4.015184 5.130720 15 H 3.628423 2.167599 3.493532 3.854728 5.042285 16 H 3.965729 3.434535 4.285228 2.172777 3.130979 17 H 2.201966 3.945380 3.385482 3.877722 4.326387 18 H 2.921266 2.904806 2.984635 3.216007 3.255938 19 H 3.217370 1.099684 2.157411 5.392413 6.184757 20 H 3.012733 1.102914 2.179442 4.435574 5.056699 21 H 2.047010 2.175553 1.104366 4.942625 5.060143 22 H 2.170069 2.193990 1.099431 5.621515 6.000553 23 H 1.094404 3.404854 2.172992 4.124027 4.045766 11 12 13 14 15 11 C 0.000000 12 O 1.229276 0.000000 13 O 3.389493 4.471175 0.000000 14 H 5.273739 6.272821 3.880000 0.000000 15 H 4.910797 6.012023 4.161775 2.488294 0.000000 16 H 3.158548 4.328330 2.915494 4.184820 2.679511 17 H 4.268537 4.884875 4.032544 2.557253 4.248741 18 H 2.188274 2.867363 4.393454 5.056682 3.822501 19 H 5.510839 6.282774 6.011600 3.635975 2.461860 20 H 4.250712 5.024991 5.307176 4.250005 2.505795 21 H 3.910377 4.198872 5.927341 4.877267 4.213829 22 H 5.110005 5.522414 6.344267 4.153513 4.097854 23 H 3.242816 3.453491 4.881981 4.182348 4.711012 16 17 18 19 20 16 H 0.000000 17 H 4.905625 0.000000 18 H 2.498325 4.753887 0.000000 19 H 4.313928 4.525131 3.943640 0.000000 20 H 3.072940 4.792565 2.342040 1.797648 0.000000 21 H 4.487666 4.202050 2.605676 2.832162 2.290566 22 H 5.299802 3.647759 4.065348 2.292451 2.970909 23 H 4.785452 2.344424 3.444526 4.184895 3.946956 21 22 23 21 H 0.000000 22 H 1.790797 0.000000 23 H 2.431024 2.641437 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728422 1.392705 0.651842 2 6 0 -1.660207 0.991048 -0.693197 3 6 0 0.493644 0.599115 -1.064642 4 6 0 -1.240634 0.410259 1.532216 5 6 0 0.427322 -0.771401 -0.699579 6 6 0 -1.192289 -0.878548 0.958454 7 6 0 -2.445617 -0.300056 -0.988433 8 6 0 -2.275786 -1.358485 0.120316 9 6 0 1.642654 1.128860 -0.188223 10 8 0 2.526109 0.078726 0.160082 11 6 0 1.805722 -1.108855 -0.121549 12 8 0 2.244009 -2.192325 0.259394 13 8 0 1.827620 2.259418 0.256493 14 1 0 -1.975386 2.387438 1.014885 15 1 0 -1.960783 1.772885 -1.396280 16 1 0 0.531623 1.040823 -2.053382 17 1 0 -1.022480 0.602669 2.578890 18 1 0 0.186076 -1.385187 -1.566862 19 1 0 -3.520454 -0.112604 -1.125880 20 1 0 -2.015302 -0.674263 -1.932476 21 1 0 -1.912668 -2.301991 -0.324167 22 1 0 -3.228672 -1.553993 0.632696 23 1 0 -0.822177 -1.570175 1.721598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566823 0.7220996 0.5723250 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.8634531058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.468922418594E-01 A.U. after 15 cycles Convg = 0.8636D-08 -V/T = 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.49D-01 Max=4.86D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.31D-02 Max=4.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.28D-02 Max=1.71D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.52D-03 Max=5.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.36D-04 Max=7.80D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.45D-04 Max=1.93D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.43D-05 Max=6.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=8.35D-06 Max=1.25D-04 LinEq1: Iter= 8 NonCon= 62 RMS=1.40D-06 Max=1.58D-05 LinEq1: Iter= 9 NonCon= 15 RMS=2.35D-07 Max=2.98D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.74D-08 Max=2.96D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 109.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032239484 -0.027205819 -0.021233209 2 6 -0.037333639 0.013242505 0.006200468 3 6 -0.003098980 -0.036675933 -0.000170286 4 6 -0.023997091 0.030428601 0.016331097 5 6 0.032420444 0.007750466 0.003912512 6 6 0.026048690 -0.055573866 -0.008595426 7 6 0.033489021 -0.009502305 -0.001018589 8 6 0.017997935 0.042545144 0.021864370 9 6 -0.017474127 -0.002420571 0.025400958 10 8 -0.022874245 0.011317443 0.001237008 11 6 -0.036360986 -0.024703538 -0.016092156 12 8 0.005950206 0.007953174 0.025578501 13 8 0.008995089 0.008613301 -0.023677542 14 1 0.004286791 0.002210525 0.009188139 15 1 0.013597007 0.012194543 0.006704720 16 1 -0.015750998 0.008049173 0.004175763 17 1 0.007179481 -0.005010052 0.000948985 18 1 -0.020666671 -0.003809771 -0.021197960 19 1 -0.008748885 0.001775650 0.010592062 20 1 0.001240013 0.012704026 -0.007250424 21 1 -0.002428219 0.010351479 -0.014218999 22 1 -0.009013877 -0.009727653 -0.000185377 23 1 0.014303557 0.005493479 -0.018494616 ------------------------------------------------------------------- Cartesian Forces: Max 0.055573866 RMS 0.018759782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036270982 RMS 0.009316734 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09838 -0.00144 0.00258 0.00340 0.00711 Eigenvalues --- 0.00864 0.01091 0.01384 0.01633 0.01726 Eigenvalues --- 0.02006 0.02299 0.02440 0.02652 0.03106 Eigenvalues --- 0.03200 0.03234 0.03620 0.03688 0.03778 Eigenvalues --- 0.03936 0.04073 0.04301 0.04425 0.04623 Eigenvalues --- 0.05029 0.05487 0.06669 0.06828 0.07367 Eigenvalues --- 0.08645 0.09523 0.10119 0.10520 0.10841 Eigenvalues --- 0.12321 0.14223 0.15498 0.17566 0.22189 Eigenvalues --- 0.27152 0.29289 0.30239 0.31903 0.33539 Eigenvalues --- 0.34889 0.34949 0.35476 0.36263 0.36867 Eigenvalues --- 0.37512 0.37820 0.37936 0.38133 0.38574 Eigenvalues --- 0.40630 0.44493 0.48723 0.49454 0.58647 Eigenvalues --- 0.65715 1.10925 1.117771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R7 R10 R2 1 0.61390 0.60525 -0.14735 -0.14425 0.13404 R1 D36 D35 D48 D42 1 -0.12672 0.11732 0.11141 0.09244 -0.08973 RFO step: Lambda0=1.057960895D-02 Lambda=-7.06714933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.02977712 RMS(Int)= 0.00054617 Iteration 2 RMS(Cart)= 0.00060483 RMS(Int)= 0.00032726 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00032726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65580 0.01144 0.00000 -0.01351 -0.01318 2.64262 R2 2.65787 -0.00700 0.00000 0.00423 0.00449 2.66236 R3 2.05475 0.00622 0.00000 0.00430 0.00430 2.05906 R4 4.19615 -0.03247 0.00000 0.11169 0.11169 4.30784 R5 2.90980 -0.01210 0.00000 -0.02297 -0.02282 2.88698 R6 2.06659 0.01001 0.00000 0.00403 0.00403 2.07061 R7 2.68313 0.00998 0.00000 -0.01117 -0.01138 2.67176 R8 2.90856 -0.01960 0.00000 -0.02005 -0.02010 2.88846 R9 2.04768 0.00663 0.00000 0.00167 0.00167 2.04935 R10 2.66750 0.00600 0.00000 -0.00809 -0.00822 2.65928 R11 2.05289 0.00573 0.00000 0.00427 0.00427 2.05716 R12 4.38469 -0.03627 0.00000 -0.09641 -0.09667 4.28802 R13 2.89565 -0.02966 0.00000 -0.01694 -0.01699 2.87866 R14 2.05895 0.00973 0.00000 0.00461 0.00461 2.06356 R15 2.74289 0.02535 0.00000 0.01552 0.01543 2.75832 R16 2.06812 0.01292 0.00000 0.00583 0.00583 2.07395 R17 2.91437 0.00370 0.00000 -0.00344 -0.00334 2.91103 R18 2.07810 0.01101 0.00000 0.00877 0.00877 2.08687 R19 2.08421 0.01318 0.00000 0.00861 0.00861 2.09282 R20 2.08695 0.01548 0.00000 0.00788 0.00788 2.09483 R21 2.07762 0.01169 0.00000 0.00788 0.00788 2.08550 R22 2.67554 -0.01516 0.00000 -0.00068 -0.00061 2.67493 R23 2.32225 -0.02354 0.00000 -0.00559 -0.00559 2.31665 R24 2.67823 -0.01193 0.00000 -0.00659 -0.00657 2.67166 R25 2.32299 -0.02379 0.00000 -0.00546 -0.00546 2.31754 A1 1.96340 0.00337 0.00000 0.00996 0.01023 1.97363 A2 2.20437 -0.00659 0.00000 -0.01044 -0.01060 2.19377 A3 2.10460 0.00361 0.00000 0.00042 0.00031 2.10490 A4 1.83136 -0.01244 0.00000 -0.04484 -0.04450 1.78685 A5 1.98055 0.00933 0.00000 0.02737 0.02601 2.00656 A6 1.97974 0.00708 0.00000 0.02419 0.02310 2.00284 A7 1.89093 -0.00508 0.00000 -0.02869 -0.02842 1.86250 A8 1.86006 -0.00138 0.00000 -0.00492 -0.00454 1.85552 A9 1.91346 0.00056 0.00000 0.01870 0.01778 1.93123 A10 1.65294 0.00668 0.00000 -0.01441 -0.01453 1.63841 A11 2.17501 -0.00332 0.00000 0.00881 0.00893 2.18394 A12 1.68573 -0.00870 0.00000 -0.04108 -0.04070 1.64503 A13 1.79332 -0.00077 0.00000 0.00956 0.00948 1.80279 A14 2.25199 -0.00160 0.00000 0.00859 0.00753 2.25952 A15 1.93169 0.00626 0.00000 0.02242 0.02198 1.95368 A16 1.97709 0.00709 0.00000 0.01308 0.01277 1.98987 A17 2.15198 -0.00317 0.00000 -0.00825 -0.00822 2.14375 A18 2.14893 -0.00321 0.00000 -0.00256 -0.00254 2.14639 A19 1.83476 -0.00208 0.00000 0.02578 0.02592 1.86068 A20 1.84164 0.00448 0.00000 0.00653 0.00663 1.84827 A21 1.92777 0.00707 0.00000 0.02504 0.02513 1.95290 A22 1.92643 -0.01316 0.00000 -0.03193 -0.03208 1.89435 A23 1.96952 -0.00412 0.00000 -0.04539 -0.04564 1.92388 A24 1.95561 0.00791 0.00000 0.02404 0.02266 1.97828 A25 1.84647 -0.00022 0.00000 0.00021 0.00011 1.84658 A26 2.10719 -0.00542 0.00000 -0.00746 -0.00793 2.09926 A27 1.88089 0.00792 0.00000 0.01823 0.01848 1.89937 A28 1.69482 -0.01201 0.00000 -0.00700 -0.00673 1.68809 A29 1.86650 -0.00183 0.00000 -0.01504 -0.01511 1.85139 A30 2.03325 0.00807 0.00000 0.00450 0.00443 2.03768 A31 1.96215 0.00258 0.00000 0.00166 0.00188 1.96403 A32 1.96014 -0.00975 0.00000 -0.01648 -0.01638 1.94377 A33 1.82306 0.00628 0.00000 0.01536 0.01515 1.83821 A34 1.89070 0.00460 0.00000 0.00614 0.00591 1.89662 A35 1.91724 -0.00336 0.00000 -0.00246 -0.00246 1.91478 A36 1.90943 -0.00053 0.00000 -0.00429 -0.00419 1.90524 A37 1.84462 0.00316 0.00000 0.01442 0.01446 1.85908 A38 1.84362 0.00590 0.00000 0.01029 0.01037 1.85400 A39 2.02269 -0.00687 0.00000 -0.01833 -0.01846 2.00423 A40 1.91048 -0.00096 0.00000 -0.00078 -0.00094 1.90954 A41 1.94083 -0.00023 0.00000 -0.00353 -0.00349 1.93734 A42 1.89718 -0.00054 0.00000 -0.00075 -0.00071 1.89647 A43 1.92903 -0.00804 0.00000 -0.00950 -0.00955 1.91948 A44 2.25890 0.01779 0.00000 0.02369 0.02370 2.28260 A45 2.09372 -0.00979 0.00000 -0.01453 -0.01451 2.07921 A46 1.82911 0.01447 0.00000 0.00929 0.00924 1.83835 A47 1.92588 -0.00776 0.00000 -0.00729 -0.00751 1.91837 A48 2.25458 0.01786 0.00000 0.01855 0.01859 2.27317 A49 2.08949 -0.00914 0.00000 -0.00795 -0.00802 2.08147 D1 -1.03788 -0.00271 0.00000 0.00164 0.00164 -1.03623 D2 1.02321 -0.01178 0.00000 -0.04702 -0.04750 0.97571 D3 -3.06125 0.00296 0.00000 0.02272 0.02311 -3.03814 D4 1.94565 0.00057 0.00000 0.00152 0.00147 1.94713 D5 -2.27645 -0.00850 0.00000 -0.04715 -0.04767 -2.32411 D6 -0.07772 0.00625 0.00000 0.02259 0.02294 -0.05478 D7 -0.33031 0.01031 0.00000 0.03235 0.03211 -0.29820 D8 2.91763 0.00307 0.00000 0.00922 0.00914 2.92677 D9 2.95918 0.00828 0.00000 0.03365 0.03344 2.99263 D10 -0.07607 0.00104 0.00000 0.01051 0.01048 -0.06559 D11 1.57743 -0.00166 0.00000 -0.01103 -0.01087 1.56656 D12 -0.32534 -0.00468 0.00000 -0.01499 -0.01458 -0.33992 D13 -2.43322 -0.00362 0.00000 -0.01382 -0.01315 -2.44637 D14 -0.54346 -0.00312 0.00000 -0.00356 -0.00425 -0.54771 D15 -2.44623 -0.00614 0.00000 -0.00752 -0.00797 -2.45420 D16 1.72908 -0.00508 0.00000 -0.00636 -0.00654 1.72255 D17 -2.60126 -0.00045 0.00000 -0.00815 -0.00831 -2.60957 D18 1.77915 -0.00346 0.00000 -0.01210 -0.01203 1.76713 D19 -0.32872 -0.00240 0.00000 -0.01094 -0.01059 -0.33932 D20 -0.71804 0.01039 0.00000 0.03682 0.03728 -0.68076 D21 1.41967 0.01107 0.00000 0.03377 0.03422 1.45388 D22 -2.79598 0.00922 0.00000 0.02945 0.02979 -2.76619 D23 1.30825 -0.00283 0.00000 -0.02121 -0.02114 1.28711 D24 -2.83723 -0.00215 0.00000 -0.02425 -0.02420 -2.86143 D25 -0.76969 -0.00400 0.00000 -0.02857 -0.02863 -0.79832 D26 -2.95151 -0.00700 0.00000 -0.03294 -0.03305 -2.98456 D27 -0.81381 -0.00632 0.00000 -0.03599 -0.03611 -0.84991 D28 1.25373 -0.00817 0.00000 -0.04031 -0.04053 1.21320 D29 -0.57026 -0.00780 0.00000 -0.01084 -0.01067 -0.58094 D30 -2.60711 0.00599 0.00000 0.01077 0.01096 -2.59615 D31 1.55917 -0.01012 0.00000 -0.03587 -0.03556 1.52360 D32 1.64788 -0.00923 0.00000 -0.00385 -0.00368 1.64420 D33 -0.38897 0.00457 0.00000 0.01777 0.01795 -0.37102 D34 -2.50587 -0.01154 0.00000 -0.02888 -0.02857 -2.53445 D35 -2.35762 -0.00162 0.00000 0.05310 0.05326 -2.30436 D36 1.88871 0.01218 0.00000 0.07471 0.07490 1.96361 D37 -0.22819 -0.00393 0.00000 0.02807 0.02837 -0.19982 D38 2.26964 0.00034 0.00000 -0.02249 -0.02258 2.24707 D39 -0.81128 0.00153 0.00000 -0.01494 -0.01501 -0.82629 D40 0.43745 -0.00626 0.00000 -0.01507 -0.01501 0.42244 D41 -2.64347 -0.00507 0.00000 -0.00752 -0.00744 -2.65092 D42 -2.02084 -0.00857 0.00000 -0.05345 -0.05344 -2.07428 D43 1.18143 -0.00738 0.00000 -0.04590 -0.04588 1.13555 D44 1.16978 -0.00841 0.00000 0.00244 0.00253 1.17231 D45 -0.72436 0.00964 0.00000 0.01486 0.01482 -0.70954 D46 -3.12163 -0.00702 0.00000 -0.00640 -0.00634 -3.12797 D47 -2.07794 -0.00119 0.00000 0.02513 0.02514 -2.05280 D48 2.31110 0.01687 0.00000 0.03754 0.03743 2.34854 D49 -0.08616 0.00020 0.00000 0.01629 0.01627 -0.06989 D50 -0.42518 0.00463 0.00000 0.01366 0.01380 -0.41138 D51 1.75270 -0.00656 0.00000 0.00255 0.00229 1.75499 D52 -2.42687 -0.00345 0.00000 -0.00040 -0.00043 -2.42730 D53 1.55281 0.00276 0.00000 0.02015 0.01980 1.57260 D54 -2.55251 -0.00844 0.00000 0.00904 0.00829 -2.54422 D55 -0.44888 -0.00532 0.00000 0.00609 0.00557 -0.44332 D56 -2.52727 -0.00034 0.00000 -0.00815 -0.00717 -2.53444 D57 -0.34940 -0.01154 0.00000 -0.01926 -0.01867 -0.36808 D58 1.75422 -0.00843 0.00000 -0.02221 -0.02140 1.73283 D59 0.25382 -0.00826 0.00000 -0.02395 -0.02399 0.22984 D60 -3.06554 -0.00334 0.00000 -0.00330 -0.00344 -3.06897 D61 -1.71976 -0.00213 0.00000 -0.04261 -0.04254 -1.76230 D62 1.24406 0.00279 0.00000 -0.02196 -0.02199 1.22207 D63 2.35254 0.00756 0.00000 0.02399 0.02475 2.37729 D64 -0.96682 0.01248 0.00000 0.04464 0.04530 -0.92152 D65 0.95742 -0.01220 0.00000 -0.02273 -0.02282 0.93460 D66 2.98156 -0.00922 0.00000 -0.01253 -0.01243 2.96913 D67 -1.20041 -0.00980 0.00000 -0.01717 -0.01712 -1.21753 D68 -1.01752 -0.00141 0.00000 -0.01518 -0.01528 -1.03280 D69 1.00661 0.00157 0.00000 -0.00498 -0.00489 1.00172 D70 3.10783 0.00099 0.00000 -0.00962 -0.00958 3.09825 D71 -2.98925 0.00507 0.00000 0.00501 0.00486 -2.98439 D72 -0.96512 0.00805 0.00000 0.01521 0.01525 -0.94987 D73 1.13610 0.00747 0.00000 0.01057 0.01056 1.14666 D74 -0.20193 -0.00061 0.00000 -0.01154 -0.01124 -0.21317 D75 -2.17999 -0.00859 0.00000 -0.03037 -0.03026 -2.21025 D76 2.00670 -0.00715 0.00000 -0.02669 -0.02656 1.98014 D77 -2.37835 0.00674 0.00000 0.00396 0.00415 -2.37420 D78 1.92677 -0.00124 0.00000 -0.01487 -0.01487 1.91190 D79 -0.16973 0.00021 0.00000 -0.01119 -0.01117 -0.18090 D80 1.82005 0.00658 0.00000 0.00690 0.00712 1.82717 D81 -0.15801 -0.00140 0.00000 -0.01193 -0.01190 -0.16991 D82 -2.25451 0.00004 0.00000 -0.00824 -0.00820 -2.26271 D83 -0.27841 -0.00223 0.00000 0.00005 -0.00009 -0.27850 D84 2.80909 -0.00219 0.00000 -0.00517 -0.00514 2.80395 D85 0.02339 0.00532 0.00000 0.01448 0.01461 0.03800 D86 -2.95970 -0.00222 0.00000 -0.00704 -0.00648 -2.96617 Item Value Threshold Converged? Maximum Force 0.036271 0.000450 NO RMS Force 0.009317 0.000300 NO Maximum Displacement 0.125362 0.001800 NO RMS Displacement 0.029937 0.001200 NO Predicted change in Energy=-1.634757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959611 -0.479241 1.408868 2 6 0 -1.801449 0.886654 1.154166 3 6 0 0.428618 1.045767 0.709062 4 6 0 -1.580379 -1.291311 0.321851 5 6 0 0.265590 0.821128 -0.677256 6 6 0 -1.486720 -0.602897 -0.901918 7 6 0 -2.534329 1.400884 -0.083734 8 6 0 -2.481142 0.404686 -1.257509 9 6 0 1.481606 0.013279 1.110951 10 8 0 2.263104 -0.343560 -0.014040 11 6 0 1.531086 0.108030 -1.136087 12 8 0 1.885458 -0.232635 -2.259651 13 8 0 1.680544 -0.553285 2.179738 14 1 0 -2.199182 -0.922191 2.375121 15 1 0 -1.990945 1.538693 2.014133 16 1 0 0.551399 1.979844 1.246180 17 1 0 -1.451916 -2.368959 0.406858 18 1 0 0.070501 1.748480 -1.219840 19 1 0 -3.591754 1.627576 0.139859 20 1 0 -2.013363 2.336983 -0.364453 21 1 0 -2.092502 0.918640 -2.159543 22 1 0 -3.484979 0.005676 -1.483430 23 1 0 -1.201484 -1.314239 -1.687484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398412 0.000000 3 C 2.918735 2.279613 0.000000 4 C 1.408858 2.342040 3.106113 0.000000 5 C 3.315780 2.762436 1.413832 2.977955 0.000000 6 C 2.361916 2.558378 2.996977 1.407230 2.269121 7 C 2.468407 1.527725 3.087668 2.884863 2.920263 8 C 2.857077 2.551559 3.570027 2.486395 2.838073 9 C 3.489026 3.397514 1.528506 3.420583 2.308462 10 O 4.458071 4.404398 2.412146 3.972835 2.405497 11 C 4.359661 4.117924 2.345072 3.710115 1.523323 12 O 5.320094 5.147837 3.545413 4.449379 2.497670 13 O 3.721619 3.905060 2.507424 3.824924 3.471818 14 H 1.089607 2.218297 3.681568 2.176025 4.293165 15 H 2.106984 1.095722 2.792932 3.322846 3.584749 16 H 3.518342 2.596040 1.084467 4.012395 2.263607 17 H 2.198367 3.358520 3.909999 1.088602 3.781770 18 H 3.999275 3.143699 2.083919 3.787155 1.091989 19 H 2.951771 2.187002 4.101937 3.549458 4.024568 20 H 3.328464 2.110584 2.963603 3.717931 2.754867 21 H 3.834748 3.326621 3.821139 3.362064 2.786984 22 H 3.305644 3.250740 4.604894 2.927237 3.921944 23 H 3.295357 3.644017 3.737686 2.044875 2.780766 6 7 8 9 10 6 C 0.000000 7 C 2.404589 0.000000 8 C 1.459638 1.540451 0.000000 9 C 3.638994 4.413667 4.633161 0.000000 10 O 3.862223 5.105224 4.961246 1.415513 0.000000 11 C 3.109245 4.393918 4.025012 2.249579 1.413780 12 O 3.654055 5.190136 4.525225 3.403604 2.279844 13 O 4.419347 5.167905 5.481971 1.225920 2.279479 14 H 3.368759 3.399260 3.877642 4.002678 5.094595 15 H 3.652944 2.171475 3.497128 3.898876 5.074771 16 H 3.929224 3.409631 4.236258 2.179667 3.149015 17 H 2.198427 3.952722 3.394485 3.844003 4.252149 18 H 2.838130 2.862988 2.884108 3.230283 3.261609 19 H 3.239055 1.104324 2.163691 5.411835 6.179679 20 H 3.034652 1.107470 2.179481 4.448733 5.059276 21 H 2.064865 2.176409 1.108538 4.928494 5.016736 22 H 2.168307 2.193055 1.103602 5.603377 5.943192 23 H 1.097489 3.423505 2.185659 4.097867 3.968124 11 12 13 14 15 11 C 0.000000 12 O 1.226388 0.000000 13 O 3.384432 4.455668 0.000000 14 H 5.225403 6.216179 3.902119 0.000000 15 H 4.937143 6.035671 4.228904 2.495921 0.000000 16 H 3.184127 4.354953 2.926302 4.154757 2.692188 17 H 4.173063 4.776213 4.031387 2.554527 4.259534 18 H 2.198044 2.880987 4.409931 5.020726 3.840853 19 H 5.493682 6.262418 6.059240 3.665647 2.466453 20 H 4.257554 5.039396 5.335870 4.261691 2.509072 21 H 3.851615 4.142417 5.935638 4.895225 4.220705 22 H 5.029117 5.431473 6.357190 4.171646 4.100637 23 H 3.129509 3.320610 4.882678 4.201650 4.739666 16 17 18 19 20 16 H 0.000000 17 H 4.861051 0.000000 18 H 2.523103 4.681581 0.000000 19 H 4.302761 4.541199 3.908390 0.000000 20 H 3.049539 4.801670 2.328199 1.802473 0.000000 21 H 4.440193 4.219606 2.500051 2.835066 2.289172 22 H 5.257418 3.653139 3.968410 2.297178 2.975358 23 H 4.746574 2.358266 3.349161 4.207951 3.967490 21 22 23 21 H 0.000000 22 H 1.797116 0.000000 23 H 2.450001 2.645404 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705599 1.387864 0.701623 2 6 0 -1.712218 1.029565 -0.650092 3 6 0 0.493027 0.620895 -1.058155 4 6 0 -1.193817 0.376665 1.538545 5 6 0 0.402711 -0.746523 -0.710403 6 6 0 -1.149225 -0.895352 0.938312 7 6 0 -2.464934 -0.260392 -0.971605 8 6 0 -2.250657 -1.350470 0.095543 9 6 0 1.654217 1.125368 -0.201724 10 8 0 2.508953 0.048957 0.136574 11 6 0 1.761345 -1.120573 -0.131860 12 8 0 2.190465 -2.205935 0.244797 13 8 0 1.889302 2.239537 0.252414 14 1 0 -1.917661 2.380743 1.097178 15 1 0 -2.008709 1.831148 -1.335778 16 1 0 0.480855 1.085098 -2.038173 17 1 0 -0.933862 0.549188 2.581480 18 1 0 0.109791 -1.364647 -1.561613 19 1 0 -3.548890 -0.077966 -1.077864 20 1 0 -2.057056 -0.602966 -1.942568 21 1 0 -1.901684 -2.281775 -0.394095 22 1 0 -3.188971 -1.565521 0.635224 23 1 0 -0.752672 -1.616062 1.664813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2598044 0.7285043 0.5756965 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.5972010533 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.305888950589E-01 A.U. after 15 cycles Convg = 0.8858D-08 -V/T = 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.50D-01 Max=4.73D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=4.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.21D-02 Max=1.71D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.45D-03 Max=5.83D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.78D-04 Max=7.97D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.31D-04 Max=1.86D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.26D-05 Max=5.27D-04 LinEq1: Iter= 7 NonCon= 72 RMS=8.33D-06 Max=1.11D-04 LinEq1: Iter= 8 NonCon= 63 RMS=1.41D-06 Max=1.39D-05 LinEq1: Iter= 9 NonCon= 17 RMS=2.27D-07 Max=2.72D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.34D-08 Max=2.67D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.91D-09 Max=3.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 108.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029413078 -0.021199749 -0.018336483 2 6 -0.038165456 0.008943522 0.008030102 3 6 0.000824900 -0.029526029 -0.001303904 4 6 -0.022535581 0.025333942 0.012734416 5 6 0.029400237 0.013625460 0.002839954 6 6 0.018539709 -0.049975018 -0.008496955 7 6 0.030511868 -0.007353093 -0.002197664 8 6 0.017455579 0.036634240 0.019345120 9 6 -0.015033889 -0.001991335 0.020526718 10 8 -0.017458765 0.007857229 0.000997315 11 6 -0.032109261 -0.023324061 -0.010823310 12 8 0.006115357 0.007116972 0.018820568 13 8 0.007657077 0.006946753 -0.017572377 14 1 0.004821083 0.002050081 0.007576821 15 1 0.012964411 0.010046501 0.005085764 16 1 -0.016333730 0.005908991 0.003930336 17 1 0.007183766 -0.003603500 0.001170677 18 1 -0.019257312 -0.005890964 -0.018127234 19 1 -0.006958660 0.001323041 0.008376761 20 1 0.000191749 0.010237619 -0.005716116 21 1 -0.002896188 0.008148525 -0.011175753 22 1 -0.006667922 -0.008241968 -0.000234527 23 1 0.012337949 0.006932840 -0.015450228 ------------------------------------------------------------------- Cartesian Forces: Max 0.049975018 RMS 0.016372114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029596579 RMS 0.007709662 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09678 0.00143 0.00253 0.00353 0.00722 Eigenvalues --- 0.00889 0.01110 0.01376 0.01644 0.01724 Eigenvalues --- 0.01944 0.02266 0.02474 0.02610 0.03014 Eigenvalues --- 0.03146 0.03202 0.03618 0.03679 0.03834 Eigenvalues --- 0.03915 0.04044 0.04249 0.04396 0.04611 Eigenvalues --- 0.04953 0.05436 0.06731 0.06903 0.07437 Eigenvalues --- 0.08596 0.09560 0.10240 0.10683 0.10961 Eigenvalues --- 0.12440 0.14266 0.15697 0.17514 0.22604 Eigenvalues --- 0.28466 0.30047 0.31210 0.32436 0.34249 Eigenvalues --- 0.34304 0.34473 0.35629 0.36017 0.36615 Eigenvalues --- 0.37242 0.37503 0.37626 0.38063 0.38427 Eigenvalues --- 0.40467 0.44955 0.47645 0.50465 0.59822 Eigenvalues --- 0.65876 1.12796 1.136551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 R10 R2 1 0.61042 0.60160 -0.14659 -0.14612 0.13972 R1 D36 D35 D48 D42 1 -0.12608 0.11914 0.11135 0.09563 -0.08851 RFO step: Lambda0=6.002297223D-03 Lambda=-5.93090226D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.02882828 RMS(Int)= 0.00060926 Iteration 2 RMS(Cart)= 0.00059120 RMS(Int)= 0.00035710 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00035710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64262 0.00875 0.00000 -0.01035 -0.01027 2.63235 R2 2.66236 -0.00557 0.00000 0.00360 0.00394 2.66630 R3 2.05906 0.00483 0.00000 0.00518 0.00518 2.06424 R4 4.30784 -0.02629 0.00000 0.00615 0.00583 4.31367 R5 2.88698 -0.00952 0.00000 -0.02120 -0.02131 2.86567 R6 2.07061 0.00773 0.00000 0.00573 0.00573 2.07635 R7 2.67176 0.00803 0.00000 -0.01023 -0.01022 2.66153 R8 2.88846 -0.01513 0.00000 -0.01719 -0.01735 2.87110 R9 2.04935 0.00519 0.00000 0.00445 0.00445 2.05379 R10 2.65928 0.00470 0.00000 -0.01485 -0.01468 2.64460 R11 2.05716 0.00451 0.00000 0.00562 0.00562 2.06278 R12 4.28802 -0.02960 0.00000 0.00416 0.00425 4.29227 R13 2.87866 -0.02292 0.00000 -0.02618 -0.02597 2.85269 R14 2.06356 0.00744 0.00000 0.00336 0.00336 2.06692 R15 2.75832 0.01955 0.00000 0.01551 0.01561 2.77393 R16 2.07395 0.00977 0.00000 0.00504 0.00504 2.07899 R17 2.91103 0.00249 0.00000 -0.00509 -0.00511 2.90592 R18 2.08687 0.00863 0.00000 0.01035 0.01035 2.09722 R19 2.09282 0.01019 0.00000 0.00970 0.00970 2.10252 R20 2.09483 0.01186 0.00000 0.00918 0.00918 2.10402 R21 2.08550 0.00909 0.00000 0.01005 0.01005 2.09555 R22 2.67493 -0.01116 0.00000 -0.00395 -0.00417 2.67077 R23 2.31665 -0.01729 0.00000 -0.00546 -0.00546 2.31119 R24 2.67166 -0.00866 0.00000 -0.00206 -0.00209 2.66956 R25 2.31754 -0.01745 0.00000 -0.00534 -0.00534 2.31219 A1 1.97363 0.00304 0.00000 0.01494 0.01479 1.98842 A2 2.19377 -0.00567 0.00000 -0.01517 -0.01511 2.17866 A3 2.10490 0.00295 0.00000 0.00077 0.00086 2.10577 A4 1.78685 -0.01062 0.00000 -0.03585 -0.03549 1.75136 A5 2.00656 0.00747 0.00000 0.02607 0.02475 2.03130 A6 2.00284 0.00585 0.00000 0.02177 0.02084 2.02369 A7 1.86250 -0.00466 0.00000 -0.02771 -0.02740 1.83511 A8 1.85552 -0.00141 0.00000 -0.01257 -0.01228 1.84324 A9 1.93123 0.00063 0.00000 0.01523 0.01427 1.94550 A10 1.63841 0.00567 0.00000 0.01423 0.01404 1.65245 A11 2.18394 -0.00308 0.00000 -0.01709 -0.01713 2.16681 A12 1.64503 -0.00786 0.00000 -0.03679 -0.03660 1.60844 A13 1.80279 -0.00040 0.00000 0.00884 0.00910 1.81189 A14 2.25952 -0.00149 0.00000 -0.00273 -0.00297 2.25655 A15 1.95368 0.00550 0.00000 0.02253 0.02181 1.97548 A16 1.98987 0.00607 0.00000 0.01866 0.01834 2.00820 A17 2.14375 -0.00275 0.00000 -0.01139 -0.01148 2.13227 A18 2.14639 -0.00281 0.00000 -0.00479 -0.00487 2.14151 A19 1.86068 -0.00156 0.00000 -0.00150 -0.00134 1.85934 A20 1.84827 0.00378 0.00000 0.01177 0.01107 1.85934 A21 1.95290 0.00646 0.00000 0.03657 0.03573 1.98864 A22 1.89435 -0.01186 0.00000 -0.04780 -0.04778 1.84657 A23 1.92388 -0.00437 0.00000 -0.03792 -0.03747 1.88641 A24 1.97828 0.00688 0.00000 0.03655 0.03449 2.01277 A25 1.84658 -0.00078 0.00000 -0.01472 -0.01495 1.83163 A26 2.09926 -0.00448 0.00000 -0.00112 -0.00240 2.09686 A27 1.89937 0.00730 0.00000 0.03311 0.03308 1.93245 A28 1.68809 -0.01031 0.00000 -0.03577 -0.03556 1.65254 A29 1.85139 -0.00169 0.00000 -0.01068 -0.01064 1.84075 A30 2.03768 0.00647 0.00000 0.01185 0.01108 2.04876 A31 1.96403 0.00219 0.00000 0.00567 0.00546 1.96949 A32 1.94377 -0.00805 0.00000 -0.01973 -0.01956 1.92421 A33 1.83821 0.00538 0.00000 0.01697 0.01693 1.85514 A34 1.89662 0.00367 0.00000 0.00551 0.00547 1.90209 A35 1.91478 -0.00275 0.00000 -0.00322 -0.00320 1.91158 A36 1.90524 -0.00058 0.00000 -0.00536 -0.00531 1.89993 A37 1.85908 0.00317 0.00000 0.02141 0.02148 1.88056 A38 1.85400 0.00503 0.00000 0.01413 0.01406 1.86806 A39 2.00423 -0.00620 0.00000 -0.02598 -0.02604 1.97819 A40 1.90954 -0.00089 0.00000 -0.00160 -0.00189 1.90765 A41 1.93734 -0.00027 0.00000 -0.00397 -0.00394 1.93340 A42 1.89647 -0.00049 0.00000 -0.00246 -0.00238 1.89409 A43 1.91948 -0.00632 0.00000 -0.01001 -0.01016 1.90932 A44 2.28260 0.01432 0.00000 0.02463 0.02470 2.30730 A45 2.07921 -0.00803 0.00000 -0.01490 -0.01483 2.06438 A46 1.83835 0.01133 0.00000 0.01134 0.01111 1.84946 A47 1.91837 -0.00624 0.00000 -0.00911 -0.00895 1.90942 A48 2.27317 0.01456 0.00000 0.02662 0.02646 2.29964 A49 2.08147 -0.00759 0.00000 -0.01437 -0.01465 2.06682 D1 -1.03623 -0.00277 0.00000 -0.01849 -0.01848 -1.05472 D2 0.97571 -0.01146 0.00000 -0.06175 -0.06225 0.91346 D3 -3.03814 0.00272 0.00000 0.00842 0.00870 -3.02944 D4 1.94713 -0.00008 0.00000 -0.01417 -0.01414 1.93299 D5 -2.32411 -0.00877 0.00000 -0.05743 -0.05791 -2.38202 D6 -0.05478 0.00541 0.00000 0.01274 0.01304 -0.04174 D7 -0.29820 0.00886 0.00000 0.03131 0.03123 -0.26697 D8 2.92677 0.00223 0.00000 -0.00096 -0.00084 2.92593 D9 2.99263 0.00720 0.00000 0.02895 0.02879 3.02141 D10 -0.06559 0.00056 0.00000 -0.00332 -0.00329 -0.06888 D11 1.56656 -0.00134 0.00000 -0.00074 -0.00067 1.56589 D12 -0.33992 -0.00422 0.00000 -0.01742 -0.01720 -0.35712 D13 -2.44637 -0.00316 0.00000 -0.00687 -0.00705 -2.45342 D14 -0.54771 -0.00263 0.00000 -0.00079 -0.00101 -0.54872 D15 -2.45420 -0.00551 0.00000 -0.01747 -0.01754 -2.47173 D16 1.72255 -0.00445 0.00000 -0.00693 -0.00739 1.71516 D17 -2.60957 -0.00035 0.00000 0.00152 0.00156 -2.60801 D18 1.76713 -0.00323 0.00000 -0.01516 -0.01497 1.75216 D19 -0.33932 -0.00218 0.00000 -0.00462 -0.00482 -0.34413 D20 -0.68076 0.00960 0.00000 0.04458 0.04506 -0.63570 D21 1.45388 0.01003 0.00000 0.04130 0.04170 1.49558 D22 -2.76619 0.00833 0.00000 0.03465 0.03499 -2.73120 D23 1.28711 -0.00241 0.00000 -0.00306 -0.00304 1.28407 D24 -2.86143 -0.00198 0.00000 -0.00633 -0.00640 -2.86783 D25 -0.79832 -0.00368 0.00000 -0.01298 -0.01311 -0.81143 D26 -2.98456 -0.00637 0.00000 -0.02565 -0.02570 -3.01026 D27 -0.84991 -0.00593 0.00000 -0.02892 -0.02906 -0.87897 D28 1.21320 -0.00763 0.00000 -0.03557 -0.03577 1.17743 D29 -0.58094 -0.00635 0.00000 -0.01030 -0.01022 -0.59116 D30 -2.59615 0.00611 0.00000 0.03936 0.03965 -2.55650 D31 1.52360 -0.00894 0.00000 -0.03639 -0.03640 1.48720 D32 1.64420 -0.00774 0.00000 -0.02111 -0.02091 1.62329 D33 -0.37102 0.00472 0.00000 0.02855 0.02897 -0.34205 D34 -2.53445 -0.01033 0.00000 -0.04720 -0.04709 -2.58153 D35 -2.30436 -0.00055 0.00000 0.02643 0.02640 -2.27796 D36 1.96361 0.01192 0.00000 0.07609 0.07628 2.03989 D37 -0.19982 -0.00314 0.00000 0.00034 0.00022 -0.19960 D38 2.24707 0.00006 0.00000 -0.00680 -0.00692 2.24014 D39 -0.82629 0.00115 0.00000 -0.00086 -0.00089 -0.82718 D40 0.42244 -0.00565 0.00000 -0.02489 -0.02469 0.39775 D41 -2.65092 -0.00456 0.00000 -0.01896 -0.01865 -2.66957 D42 -2.07428 -0.00825 0.00000 -0.05062 -0.05105 -2.12533 D43 1.13555 -0.00716 0.00000 -0.04468 -0.04501 1.09054 D44 1.17231 -0.00733 0.00000 -0.02060 -0.02026 1.15205 D45 -0.70954 0.00834 0.00000 0.03522 0.03532 -0.67422 D46 -3.12797 -0.00633 0.00000 -0.02502 -0.02513 3.13009 D47 -2.05280 -0.00068 0.00000 0.01137 0.01165 -2.04115 D48 2.34854 0.01499 0.00000 0.06719 0.06723 2.41577 D49 -0.06989 0.00033 0.00000 0.00695 0.00679 -0.06311 D50 -0.41138 0.00396 0.00000 0.01047 0.01034 -0.40104 D51 1.75499 -0.00554 0.00000 -0.01076 -0.01084 1.74414 D52 -2.42730 -0.00320 0.00000 -0.01559 -0.01560 -2.44289 D53 1.57260 0.00195 0.00000 0.00073 0.00048 1.57308 D54 -2.54422 -0.00755 0.00000 -0.02050 -0.02070 -2.56492 D55 -0.44332 -0.00521 0.00000 -0.02533 -0.02545 -0.46877 D56 -2.53444 -0.00038 0.00000 -0.01104 -0.01045 -2.54489 D57 -0.36808 -0.00988 0.00000 -0.03227 -0.03164 -0.39971 D58 1.73283 -0.00755 0.00000 -0.03710 -0.03639 1.69644 D59 0.22984 -0.00747 0.00000 -0.03353 -0.03366 0.19617 D60 -3.06897 -0.00296 0.00000 -0.01147 -0.01161 -3.08059 D61 -1.76230 -0.00206 0.00000 -0.01554 -0.01564 -1.77795 D62 1.22207 0.00245 0.00000 0.00653 0.00640 1.22848 D63 2.37729 0.00754 0.00000 0.04323 0.04416 2.42144 D64 -0.92152 0.01206 0.00000 0.06529 0.06621 -0.85531 D65 0.93460 -0.01096 0.00000 -0.04876 -0.04889 0.88571 D66 2.96913 -0.00807 0.00000 -0.03371 -0.03349 2.93563 D67 -1.21753 -0.00889 0.00000 -0.04257 -0.04246 -1.25998 D68 -1.03280 -0.00130 0.00000 -0.00603 -0.00641 -1.03922 D69 1.00172 0.00158 0.00000 0.00902 0.00898 1.01070 D70 3.09825 0.00076 0.00000 0.00016 0.00002 3.09827 D71 -2.98439 0.00464 0.00000 0.02364 0.02343 -2.96096 D72 -0.94987 0.00752 0.00000 0.03869 0.03883 -0.91104 D73 1.14666 0.00670 0.00000 0.02983 0.02987 1.17653 D74 -0.21317 -0.00037 0.00000 0.00083 0.00102 -0.21215 D75 -2.21025 -0.00746 0.00000 -0.02604 -0.02600 -2.23625 D76 1.98014 -0.00611 0.00000 -0.01946 -0.01939 1.96075 D77 -2.37420 0.00577 0.00000 0.01823 0.01838 -2.35582 D78 1.91190 -0.00132 0.00000 -0.00864 -0.00864 1.90326 D79 -0.18090 0.00003 0.00000 -0.00207 -0.00203 -0.18293 D80 1.82717 0.00589 0.00000 0.02333 0.02344 1.85061 D81 -0.16991 -0.00120 0.00000 -0.00354 -0.00358 -0.17349 D82 -2.26271 0.00015 0.00000 0.00303 0.00303 -2.25968 D83 -0.27850 -0.00160 0.00000 0.00278 0.00265 -0.27585 D84 2.80395 -0.00156 0.00000 -0.00061 -0.00067 2.80328 D85 0.03800 0.00476 0.00000 0.01880 0.01894 0.05694 D86 -2.96617 -0.00147 0.00000 -0.00468 -0.00394 -2.97011 Item Value Threshold Converged? Maximum Force 0.029597 0.000450 NO RMS Force 0.007710 0.000300 NO Maximum Displacement 0.138544 0.001800 NO RMS Displacement 0.028941 0.001200 NO Predicted change in Energy=-1.917109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925513 -0.481562 1.405884 2 6 0 -1.819487 0.886087 1.163630 3 6 0 0.410339 1.049196 0.703216 4 6 0 -1.557589 -1.287460 0.307740 5 6 0 0.258404 0.830124 -0.679744 6 6 0 -1.475623 -0.617437 -0.918162 7 6 0 -2.519265 1.407017 -0.076755 8 6 0 -2.454482 0.422801 -1.256497 9 6 0 1.445309 0.018829 1.122172 10 8 0 2.211262 -0.361407 -0.003073 11 6 0 1.486582 0.078537 -1.133087 12 8 0 1.852718 -0.292109 -2.240184 13 8 0 1.658704 -0.545633 2.185962 14 1 0 -2.125867 -0.928495 2.382272 15 1 0 -1.991682 1.542225 2.027978 16 1 0 0.495745 1.986758 1.246226 17 1 0 -1.398838 -2.363166 0.403619 18 1 0 0.026494 1.734493 -1.249536 19 1 0 -3.582604 1.631716 0.147915 20 1 0 -2.002377 2.352826 -0.352725 21 1 0 -2.069391 0.952497 -2.156930 22 1 0 -3.461281 0.019979 -1.488426 23 1 0 -1.173407 -1.307813 -1.719652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392979 0.000000 3 C 2.879786 2.282698 0.000000 4 C 1.410943 2.350626 3.080439 0.000000 5 C 3.292394 2.778271 1.408423 2.959243 0.000000 6 C 2.371087 2.590885 2.993891 1.399459 2.271370 7 C 2.473356 1.516448 3.052698 2.886670 2.900318 8 C 2.861110 2.544576 3.527045 2.485205 2.803267 9 C 3.419550 3.378276 1.519323 3.374476 2.305177 10 O 4.371786 4.377714 2.394153 3.893382 2.385641 11 C 4.289811 4.105745 2.339335 3.634406 1.509578 12 O 5.254021 5.143850 3.541633 4.371824 2.497242 13 O 3.668684 3.897794 2.510067 3.797706 3.473589 14 H 1.092348 2.207184 3.628061 2.180706 4.260684 15 H 2.118275 1.098756 2.787073 3.339876 3.591898 16 H 3.461298 2.564878 1.086819 3.977114 2.259092 17 H 2.195987 3.363363 3.873900 1.091576 3.757290 18 H 3.971459 3.154491 2.104806 3.750551 1.093769 19 H 2.965531 2.167076 4.073239 3.556377 4.010101 20 H 3.336520 2.117571 2.938649 3.726356 2.745304 21 H 3.843289 3.330613 3.786667 3.369563 2.759653 22 H 3.314688 3.237134 4.566402 2.925689 3.891832 23 H 3.319236 3.680208 3.732832 2.063572 2.775295 6 7 8 9 10 6 C 0.000000 7 C 2.428079 0.000000 8 C 1.467900 1.537748 0.000000 9 C 3.619342 4.368333 4.585807 0.000000 10 O 3.807369 5.050806 4.894407 1.413308 0.000000 11 C 3.050448 4.350575 3.957996 2.256427 1.412672 12 O 3.596031 5.165432 4.475569 3.401191 2.266720 13 O 4.411887 5.136941 5.450384 1.223031 2.265201 14 H 3.378230 3.414117 3.895462 3.903661 4.982183 15 H 3.689200 2.174057 3.500724 3.867056 5.041202 16 H 3.918252 3.343152 4.172940 2.188562 3.165063 17 H 2.191021 3.962373 3.410569 3.778808 4.147923 18 H 2.810292 2.821975 2.806391 3.252927 3.274092 19 H 3.261070 1.109800 2.169448 5.369402 6.128965 20 H 3.069145 1.112604 2.178578 4.416944 5.024347 21 H 2.086097 2.176259 1.113398 4.896668 4.968847 22 H 2.162022 2.191823 1.108919 5.557863 5.876179 23 H 1.100154 3.446846 2.202429 4.085782 3.911306 11 12 13 14 15 11 C 0.000000 12 O 1.223559 0.000000 13 O 3.381612 4.437644 0.000000 14 H 5.140199 6.131984 3.808950 0.000000 15 H 4.922706 6.030041 4.208257 2.499597 0.000000 16 H 3.206898 4.380601 2.940847 4.081929 2.645002 17 H 4.080322 4.674568 3.978535 2.549887 4.271076 18 H 2.210794 2.902343 4.434606 4.991412 3.853842 19 H 5.454354 6.240741 6.030406 3.697176 2.464483 20 H 4.237239 5.041819 5.315027 4.273467 2.514942 21 H 3.802237 4.115692 5.916402 4.913825 4.226970 22 H 4.960952 5.375977 6.327345 4.203004 4.103907 23 H 3.056397 3.234199 4.884219 4.228102 4.778809 16 17 18 19 20 16 H 0.000000 17 H 4.818846 0.000000 18 H 2.551992 4.642769 0.000000 19 H 4.238546 4.559967 3.871565 0.000000 20 H 2.988522 4.814239 2.302807 1.807694 0.000000 21 H 4.385327 4.242603 2.414046 2.839624 2.284857 22 H 5.196595 3.675988 3.893739 2.300007 2.976642 23 H 4.736739 2.381778 3.303998 4.234722 3.994491 21 22 23 21 H 0.000000 22 H 1.803842 0.000000 23 H 2.470426 2.655346 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646337 1.380611 0.738373 2 6 0 -1.725528 1.055323 -0.613776 3 6 0 0.471342 0.626429 -1.061575 4 6 0 -1.140307 0.341894 1.548163 5 6 0 0.388624 -0.742678 -0.741638 6 6 0 -1.119650 -0.921789 0.947193 7 6 0 -2.457525 -0.227776 -0.956489 8 6 0 -2.224518 -1.342310 0.077044 9 6 0 1.628211 1.127808 -0.213862 10 8 0 2.469630 0.042713 0.120835 11 6 0 1.721308 -1.125641 -0.144884 12 8 0 2.165135 -2.200531 0.235546 13 8 0 1.889562 2.228522 0.250822 14 1 0 -1.808581 2.379203 1.150340 15 1 0 -2.010655 1.873677 -1.289249 16 1 0 0.410606 1.111244 -2.032369 17 1 0 -0.835787 0.507707 2.583205 18 1 0 0.048296 -1.372026 -1.568940 19 1 0 -3.547450 -0.037054 -1.042180 20 1 0 -2.070305 -0.552835 -1.947591 21 1 0 -1.892985 -2.266906 -0.447229 22 1 0 -3.158738 -1.566963 0.630636 23 1 0 -0.702733 -1.672904 1.634469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590689 0.7436112 0.5859089 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0144074281 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.114103807895E-01 A.U. after 15 cycles Convg = 0.4479D-08 -V/T = 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=4.50D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.05D-02 Max=4.26D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.12D-02 Max=1.63D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.26D-03 Max=5.66D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.40D-04 Max=6.96D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.25D-04 Max=1.76D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.21D-05 Max=5.39D-04 LinEq1: Iter= 7 NonCon= 72 RMS=8.28D-06 Max=1.15D-04 LinEq1: Iter= 8 NonCon= 62 RMS=1.38D-06 Max=1.44D-05 LinEq1: Iter= 9 NonCon= 19 RMS=2.24D-07 Max=3.25D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.51D-08 Max=3.20D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.73D-09 Max=5.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 106.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024619897 -0.014728047 -0.014968372 2 6 -0.036153053 0.005045188 0.010169365 3 6 0.003512912 -0.021393682 -0.002250178 4 6 -0.019178430 0.018932669 0.008800052 5 6 0.026074498 0.018632987 0.003325002 6 6 0.008703961 -0.041522706 -0.007404317 7 6 0.025776654 -0.004906604 -0.003589175 8 6 0.016955111 0.028865804 0.015598641 9 6 -0.012411373 -0.001902602 0.014618649 10 8 -0.011630139 0.004081819 0.000357898 11 6 -0.026069187 -0.021060057 -0.006024645 12 8 0.005514167 0.005878733 0.011738748 13 8 0.006634827 0.005422869 -0.010733311 14 1 0.005274081 0.001765846 0.005515932 15 1 0.011719869 0.007419633 0.003190927 16 1 -0.016001451 0.003634430 0.003286736 17 1 0.006741604 -0.002045817 0.001179432 18 1 -0.016688566 -0.007788290 -0.014899541 19 1 -0.004732005 0.000942929 0.005900334 20 1 -0.000871470 0.007345032 -0.003956908 21 1 -0.003234491 0.005510847 -0.007804141 22 1 -0.004277409 -0.006179495 -0.000172565 23 1 0.009719993 0.008048515 -0.011878564 ------------------------------------------------------------------- Cartesian Forces: Max 0.041522706 RMS 0.013479761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021451270 RMS 0.005859850 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08708 0.00243 0.00356 0.00425 0.00736 Eigenvalues --- 0.00921 0.01119 0.01344 0.01706 0.01733 Eigenvalues --- 0.01934 0.02290 0.02503 0.02618 0.02923 Eigenvalues --- 0.03087 0.03183 0.03553 0.03689 0.03855 Eigenvalues --- 0.03929 0.04060 0.04149 0.04397 0.04576 Eigenvalues --- 0.04908 0.05480 0.06818 0.07026 0.07540 Eigenvalues --- 0.08584 0.09644 0.10411 0.10857 0.11139 Eigenvalues --- 0.12584 0.14400 0.15928 0.17412 0.23212 Eigenvalues --- 0.29964 0.30530 0.31907 0.33149 0.33504 Eigenvalues --- 0.33638 0.35302 0.35569 0.36003 0.36252 Eigenvalues --- 0.37177 0.37251 0.37442 0.38071 0.38368 Eigenvalues --- 0.40503 0.45496 0.46686 0.51976 0.61015 Eigenvalues --- 0.66184 1.14717 1.156061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 R10 R2 1 0.60478 0.59760 -0.14078 -0.13834 0.13817 D36 R1 D35 D48 D42 1 0.12745 -0.12163 0.11596 0.09962 -0.09293 RFO step: Lambda0=2.391068499D-03 Lambda=-4.59415482D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.03240214 RMS(Int)= 0.00060499 Iteration 2 RMS(Cart)= 0.00060456 RMS(Int)= 0.00033816 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00033816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63235 0.00574 0.00000 -0.00660 -0.00655 2.62580 R2 2.66630 -0.00399 0.00000 -0.00021 0.00004 2.66634 R3 2.06424 0.00324 0.00000 0.00407 0.00407 2.06830 R4 4.31367 -0.01947 0.00000 -0.01579 -0.01605 4.29762 R5 2.86567 -0.00648 0.00000 -0.01513 -0.01523 2.85044 R6 2.07635 0.00510 0.00000 0.00340 0.00340 2.07975 R7 2.66153 0.00561 0.00000 -0.00635 -0.00630 2.65523 R8 2.87110 -0.00999 0.00000 -0.01296 -0.01312 2.85798 R9 2.05379 0.00352 0.00000 0.00347 0.00347 2.05726 R10 2.64460 0.00323 0.00000 -0.00947 -0.00934 2.63525 R11 2.06278 0.00310 0.00000 0.00466 0.00466 2.06744 R12 4.29227 -0.02145 0.00000 -0.01313 -0.01305 4.27922 R13 2.85269 -0.01493 0.00000 -0.01804 -0.01782 2.83487 R14 2.06692 0.00486 0.00000 0.00124 0.00124 2.06816 R15 2.77393 0.01319 0.00000 0.01233 0.01242 2.78635 R16 2.07899 0.00627 0.00000 0.00262 0.00262 2.08161 R17 2.90592 0.00133 0.00000 -0.00507 -0.00509 2.90083 R18 2.09722 0.00592 0.00000 0.00831 0.00831 2.10553 R19 2.10252 0.00682 0.00000 0.00709 0.00709 2.10961 R20 2.10402 0.00781 0.00000 0.00638 0.00638 2.11040 R21 2.09555 0.00616 0.00000 0.00821 0.00821 2.10377 R22 2.67077 -0.00683 0.00000 -0.00211 -0.00233 2.66844 R23 2.31119 -0.01068 0.00000 -0.00335 -0.00335 2.30784 R24 2.66956 -0.00519 0.00000 -0.00082 -0.00083 2.66874 R25 2.31219 -0.01075 0.00000 -0.00327 -0.00327 2.30892 A1 1.98842 0.00250 0.00000 0.01429 0.01411 2.00253 A2 2.17866 -0.00438 0.00000 -0.01423 -0.01415 2.16452 A3 2.10577 0.00211 0.00000 0.00040 0.00049 2.10625 A4 1.75136 -0.00840 0.00000 -0.03404 -0.03377 1.71759 A5 2.03130 0.00545 0.00000 0.02103 0.01978 2.05108 A6 2.02369 0.00452 0.00000 0.02125 0.02037 2.04406 A7 1.83511 -0.00419 0.00000 -0.02643 -0.02620 1.80890 A8 1.84324 -0.00137 0.00000 -0.01339 -0.01307 1.83017 A9 1.94550 0.00078 0.00000 0.01406 0.01313 1.95863 A10 1.65245 0.00453 0.00000 0.01768 0.01763 1.67008 A11 2.16681 -0.00295 0.00000 -0.02172 -0.02182 2.14499 A12 1.60844 -0.00658 0.00000 -0.03410 -0.03396 1.57447 A13 1.81189 0.00011 0.00000 0.00817 0.00843 1.82032 A14 2.25655 -0.00127 0.00000 -0.00454 -0.00470 2.25185 A15 1.97548 0.00443 0.00000 0.02174 0.02104 1.99653 A16 2.00820 0.00482 0.00000 0.01762 0.01731 2.02552 A17 2.13227 -0.00226 0.00000 -0.00979 -0.00989 2.12238 A18 2.14151 -0.00229 0.00000 -0.00626 -0.00637 2.13515 A19 1.85934 -0.00095 0.00000 -0.00108 -0.00097 1.85837 A20 1.85934 0.00269 0.00000 0.00917 0.00840 1.86774 A21 1.98864 0.00546 0.00000 0.03598 0.03516 2.02379 A22 1.84657 -0.01008 0.00000 -0.04847 -0.04840 1.79818 A23 1.88641 -0.00430 0.00000 -0.03757 -0.03710 1.84931 A24 2.01277 0.00555 0.00000 0.03351 0.03136 2.04413 A25 1.83163 -0.00132 0.00000 -0.01457 -0.01478 1.81686 A26 2.09686 -0.00347 0.00000 -0.00292 -0.00394 2.09292 A27 1.93245 0.00620 0.00000 0.03153 0.03147 1.96392 A28 1.65254 -0.00812 0.00000 -0.03088 -0.03075 1.62179 A29 1.84075 -0.00155 0.00000 -0.01267 -0.01261 1.82813 A30 2.04876 0.00444 0.00000 0.00903 0.00832 2.05707 A31 1.96949 0.00158 0.00000 0.00604 0.00587 1.97536 A32 1.92421 -0.00593 0.00000 -0.01629 -0.01613 1.90808 A33 1.85514 0.00423 0.00000 0.01429 0.01422 1.86936 A34 1.90209 0.00264 0.00000 0.00366 0.00363 1.90572 A35 1.91158 -0.00196 0.00000 -0.00202 -0.00201 1.90957 A36 1.89993 -0.00065 0.00000 -0.00596 -0.00592 1.89401 A37 1.88056 0.00300 0.00000 0.01913 0.01919 1.89975 A38 1.86806 0.00386 0.00000 0.01344 0.01336 1.88142 A39 1.97819 -0.00514 0.00000 -0.02338 -0.02344 1.95475 A40 1.90765 -0.00071 0.00000 -0.00036 -0.00065 1.90700 A41 1.93340 -0.00034 0.00000 -0.00378 -0.00375 1.92965 A42 1.89409 -0.00045 0.00000 -0.00395 -0.00388 1.89021 A43 1.90932 -0.00434 0.00000 -0.00662 -0.00679 1.90253 A44 2.30730 0.01009 0.00000 0.01835 0.01844 2.32574 A45 2.06438 -0.00577 0.00000 -0.01187 -0.01179 2.05259 A46 1.84946 0.00771 0.00000 0.00897 0.00876 1.85822 A47 1.90942 -0.00435 0.00000 -0.00682 -0.00662 1.90281 A48 2.29964 0.01044 0.00000 0.02072 0.02055 2.32018 A49 2.06682 -0.00559 0.00000 -0.01146 -0.01171 2.05511 D1 -1.05472 -0.00260 0.00000 -0.01898 -0.01893 -1.07365 D2 0.91346 -0.01053 0.00000 -0.06276 -0.06314 0.85032 D3 -3.02944 0.00229 0.00000 0.00890 0.00922 -3.02022 D4 1.93299 -0.00061 0.00000 -0.01529 -0.01526 1.91773 D5 -2.38202 -0.00854 0.00000 -0.05907 -0.05946 -2.44149 D6 -0.04174 0.00428 0.00000 0.01259 0.01290 -0.02884 D7 -0.26697 0.00720 0.00000 0.03283 0.03279 -0.23417 D8 2.92593 0.00143 0.00000 -0.00060 -0.00052 2.92540 D9 3.02141 0.00594 0.00000 0.03081 0.03074 3.05215 D10 -0.06888 0.00017 0.00000 -0.00261 -0.00258 -0.07146 D11 1.56589 -0.00114 0.00000 -0.00586 -0.00578 1.56011 D12 -0.35712 -0.00370 0.00000 -0.02211 -0.02184 -0.37896 D13 -2.45342 -0.00280 0.00000 -0.01308 -0.01331 -2.46673 D14 -0.54872 -0.00199 0.00000 -0.00456 -0.00473 -0.55345 D15 -2.47173 -0.00455 0.00000 -0.02081 -0.02078 -2.49252 D16 1.71516 -0.00364 0.00000 -0.01178 -0.01226 1.70290 D17 -2.60801 -0.00032 0.00000 -0.00224 -0.00218 -2.61018 D18 1.75216 -0.00288 0.00000 -0.01849 -0.01823 1.73393 D19 -0.34413 -0.00197 0.00000 -0.00946 -0.00970 -0.35384 D20 -0.63570 0.00830 0.00000 0.04363 0.04403 -0.59168 D21 1.49558 0.00849 0.00000 0.04071 0.04104 1.53662 D22 -2.73120 0.00702 0.00000 0.03324 0.03352 -2.69768 D23 1.28407 -0.00194 0.00000 -0.00429 -0.00428 1.27980 D24 -2.86783 -0.00176 0.00000 -0.00720 -0.00727 -2.87510 D25 -0.81143 -0.00322 0.00000 -0.01467 -0.01479 -0.82621 D26 -3.01026 -0.00550 0.00000 -0.02792 -0.02794 -3.03820 D27 -0.87897 -0.00531 0.00000 -0.03084 -0.03094 -0.90991 D28 1.17743 -0.00677 0.00000 -0.03831 -0.03845 1.13898 D29 -0.59116 -0.00455 0.00000 -0.00556 -0.00548 -0.59664 D30 -2.55650 0.00610 0.00000 0.04581 0.04604 -2.51046 D31 1.48720 -0.00733 0.00000 -0.03182 -0.03186 1.45535 D32 1.62329 -0.00600 0.00000 -0.01991 -0.01971 1.60358 D33 -0.34205 0.00465 0.00000 0.03146 0.03180 -0.31025 D34 -2.58153 -0.00878 0.00000 -0.04618 -0.04609 -2.62763 D35 -2.27796 0.00048 0.00000 0.02499 0.02494 -2.25302 D36 2.03989 0.01113 0.00000 0.07636 0.07646 2.11634 D37 -0.19960 -0.00230 0.00000 -0.00128 -0.00144 -0.20104 D38 2.24014 -0.00020 0.00000 -0.00828 -0.00838 2.23176 D39 -0.82718 0.00066 0.00000 -0.00529 -0.00529 -0.83247 D40 0.39775 -0.00481 0.00000 -0.02771 -0.02754 0.37021 D41 -2.66957 -0.00396 0.00000 -0.02472 -0.02445 -2.69402 D42 -2.12533 -0.00758 0.00000 -0.05208 -0.05254 -2.17786 D43 1.09054 -0.00672 0.00000 -0.04909 -0.04945 1.04109 D44 1.15205 -0.00576 0.00000 -0.01990 -0.01961 1.13244 D45 -0.67422 0.00662 0.00000 0.02918 0.02926 -0.64496 D46 3.13009 -0.00543 0.00000 -0.02799 -0.02814 3.10195 D47 -2.04115 0.00005 0.00000 0.01362 0.01387 -2.02728 D48 2.41577 0.01243 0.00000 0.06270 0.06273 2.47850 D49 -0.06311 0.00038 0.00000 0.00552 0.00534 -0.05777 D50 -0.40104 0.00274 0.00000 0.00265 0.00255 -0.39849 D51 1.74414 -0.00434 0.00000 -0.01587 -0.01595 1.72819 D52 -2.44289 -0.00298 0.00000 -0.02080 -0.02081 -2.46370 D53 1.57308 0.00090 0.00000 -0.00895 -0.00923 1.56386 D54 -2.56492 -0.00619 0.00000 -0.02747 -0.02773 -2.59265 D55 -0.46877 -0.00482 0.00000 -0.03240 -0.03259 -0.50135 D56 -2.54489 -0.00080 0.00000 -0.01848 -0.01790 -2.56279 D57 -0.39971 -0.00789 0.00000 -0.03700 -0.03640 -0.43611 D58 1.69644 -0.00652 0.00000 -0.04193 -0.04126 1.65518 D59 0.19617 -0.00632 0.00000 -0.03255 -0.03268 0.16350 D60 -3.08059 -0.00243 0.00000 -0.01150 -0.01162 -3.09221 D61 -1.77795 -0.00195 0.00000 -0.01382 -0.01401 -1.79196 D62 1.22848 0.00194 0.00000 0.00723 0.00704 1.23552 D63 2.42144 0.00725 0.00000 0.04754 0.04833 2.46978 D64 -0.85531 0.01113 0.00000 0.06859 0.06938 -0.78593 D65 0.88571 -0.00915 0.00000 -0.04520 -0.04526 0.84045 D66 2.93563 -0.00645 0.00000 -0.02885 -0.02863 2.90700 D67 -1.25998 -0.00749 0.00000 -0.03873 -0.03860 -1.29859 D68 -1.03922 -0.00126 0.00000 -0.00685 -0.00712 -1.04634 D69 1.01070 0.00145 0.00000 0.00950 0.00951 1.02021 D70 3.09827 0.00040 0.00000 -0.00038 -0.00046 3.09781 D71 -2.96096 0.00403 0.00000 0.02331 0.02312 -2.93783 D72 -0.91104 0.00673 0.00000 0.03966 0.03975 -0.87128 D73 1.17653 0.00569 0.00000 0.02978 0.02978 1.20632 D74 -0.21215 -0.00013 0.00000 0.00183 0.00201 -0.21013 D75 -2.23625 -0.00595 0.00000 -0.02431 -0.02427 -2.26052 D76 1.96075 -0.00474 0.00000 -0.01687 -0.01679 1.94396 D77 -2.35582 0.00449 0.00000 0.01593 0.01607 -2.33975 D78 1.90326 -0.00134 0.00000 -0.01021 -0.01021 1.89305 D79 -0.18293 -0.00012 0.00000 -0.00276 -0.00273 -0.18565 D80 1.85061 0.00486 0.00000 0.02218 0.02229 1.87291 D81 -0.17349 -0.00097 0.00000 -0.00396 -0.00399 -0.17748 D82 -2.25968 0.00025 0.00000 0.00348 0.00349 -2.25619 D83 -0.27585 -0.00080 0.00000 0.00665 0.00656 -0.26929 D84 2.80328 -0.00075 0.00000 0.00558 0.00546 2.80874 D85 0.05694 0.00388 0.00000 0.01550 0.01562 0.07256 D86 -2.97011 -0.00083 0.00000 -0.00515 -0.00459 -2.97470 Item Value Threshold Converged? Maximum Force 0.021451 0.000450 NO RMS Force 0.005860 0.000300 NO Maximum Displacement 0.157927 0.001800 NO RMS Displacement 0.032539 0.001200 NO Predicted change in Energy=-1.609406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884597 -0.485517 1.400885 2 6 0 -1.830511 0.884329 1.174281 3 6 0 0.386234 1.055087 0.695859 4 6 0 -1.531083 -1.281945 0.291132 5 6 0 0.247753 0.837733 -0.685390 6 6 0 -1.462373 -0.625115 -0.937090 7 6 0 -2.504225 1.412414 -0.067680 8 6 0 -2.428345 0.442520 -1.255089 9 6 0 1.403222 0.025771 1.135791 10 8 0 2.155110 -0.386552 0.013910 11 6 0 1.440807 0.042364 -1.126357 12 8 0 1.815197 -0.361062 -2.217202 13 8 0 1.626464 -0.527921 2.201182 14 1 0 -2.042296 -0.937585 2.385108 15 1 0 -1.983389 1.542858 2.042722 16 1 0 0.435254 1.996704 1.240035 17 1 0 -1.340602 -2.354488 0.392609 18 1 0 -0.016079 1.714967 -1.284234 19 1 0 -3.572968 1.632393 0.157792 20 1 0 -1.994483 2.368536 -0.336468 21 1 0 -2.050445 0.988374 -2.153097 22 1 0 -3.436913 0.035252 -1.492328 23 1 0 -1.143584 -1.291116 -1.754528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389515 0.000000 3 C 2.833230 2.274204 0.000000 4 C 1.410965 2.358464 3.049856 0.000000 5 C 3.263503 2.789216 1.405088 2.934431 0.000000 6 C 2.379892 2.621418 2.984451 1.394516 2.264466 7 C 2.478460 1.508387 3.010886 2.887095 2.878404 8 C 2.865503 2.540558 3.478978 2.483879 2.764461 9 C 3.337880 3.345987 1.512380 3.321703 2.304581 10 O 4.272321 4.341287 2.381659 3.803498 2.371899 11 C 4.209979 4.086974 2.336279 3.548972 1.500147 12 O 5.176342 5.132674 3.540246 4.282214 2.498087 13 O 3.601364 3.872938 2.511986 3.766556 3.478240 14 H 1.094500 2.197801 3.566799 2.182809 4.221852 15 H 2.129793 1.100556 2.768949 3.354424 3.594133 16 H 3.401323 2.524953 1.088657 3.939090 2.255135 17 H 2.192169 3.367634 3.833943 1.094043 3.724946 18 H 3.942506 3.166452 2.125575 3.709244 1.094422 19 H 2.980171 2.151513 4.037089 3.560961 3.992537 20 H 3.343065 2.124174 2.908378 3.732912 2.737284 21 H 3.851058 3.336261 3.749455 3.376143 2.731038 22 H 3.324389 3.226804 4.521579 2.923683 3.856408 23 H 3.339869 3.712459 3.721480 2.082058 2.758781 6 7 8 9 10 6 C 0.000000 7 C 2.448031 0.000000 8 C 1.474473 1.535054 0.000000 9 C 3.596126 4.317322 4.535514 0.000000 10 O 3.747999 4.995232 4.827605 1.412078 0.000000 11 C 2.984930 4.308261 3.891919 2.262521 1.412234 12 O 3.528580 5.140338 4.424822 3.400284 2.257000 13 O 4.404442 5.096590 5.415628 1.221257 2.254686 14 H 3.386878 3.428126 3.912129 3.789517 4.852260 15 H 3.721672 2.177632 3.504894 3.820106 4.996587 16 H 3.900615 3.269870 4.103819 2.198274 3.184525 17 H 2.184870 3.969311 3.423645 3.707630 4.029415 18 H 2.772771 2.786111 2.727452 3.274801 3.288711 19 H 3.278677 1.114199 2.173061 5.319792 6.075172 20 H 3.099328 1.116357 2.177530 4.381836 4.993235 21 H 2.104246 2.175934 1.116774 4.865307 4.926767 22 H 2.154804 2.190001 1.113265 5.507631 5.806667 23 H 1.101539 3.464950 2.214846 4.071162 3.850583 11 12 13 14 15 11 C 0.000000 12 O 1.221828 0.000000 13 O 3.381154 4.425559 0.000000 14 H 5.042092 6.032734 3.696140 0.000000 15 H 4.900986 6.016737 4.164646 2.504655 0.000000 16 H 3.229612 4.406336 2.952374 4.007430 2.588458 17 H 3.973461 4.554550 3.925654 2.543627 4.280812 18 H 2.223745 2.921283 4.458320 4.960409 3.868924 19 H 5.414349 6.216654 5.989699 3.729435 2.467334 20 H 4.223295 5.049904 5.285866 4.282487 2.518414 21 H 3.760050 4.094909 5.897335 4.929979 4.232830 22 H 4.891435 5.316687 6.292612 4.233896 4.108794 23 H 2.975206 3.135834 4.889097 4.250794 4.812047 16 17 18 19 20 16 H 0.000000 17 H 4.775423 0.000000 18 H 2.579732 4.596371 0.000000 19 H 4.167711 4.575349 3.838974 0.000000 20 H 2.920144 4.823491 2.288995 1.810474 0.000000 21 H 4.325365 4.261364 2.328413 2.841311 2.282131 22 H 5.129013 3.695722 3.816654 2.300493 2.976715 23 H 4.719100 2.404116 3.244839 4.255089 4.015965 21 22 23 21 H 0.000000 22 H 1.807581 0.000000 23 H 2.485423 2.662209 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573698 1.369314 0.783306 2 6 0 -1.729064 1.086715 -0.568268 3 6 0 0.443303 0.632830 -1.065068 4 6 0 -1.077877 0.298728 1.557146 5 6 0 0.368564 -0.739995 -0.775180 6 6 0 -1.087302 -0.954661 0.945918 7 6 0 -2.451357 -0.185488 -0.935725 8 6 0 -2.201115 -1.330344 0.055775 9 6 0 1.599042 1.129452 -0.225468 10 8 0 2.428699 0.036377 0.107426 11 6 0 1.679698 -1.130676 -0.159764 12 8 0 2.134527 -2.198425 0.222215 13 8 0 1.884046 2.219984 0.244618 14 1 0 -1.679080 2.369173 1.215866 15 1 0 -2.000339 1.924779 -1.228026 16 1 0 0.333929 1.138007 -2.023196 17 1 0 -0.724745 0.447395 2.581902 18 1 0 -0.016441 -1.378458 -1.576365 19 1 0 -3.545693 0.015586 -0.994354 20 1 0 -2.091414 -0.486614 -1.948650 21 1 0 -1.894635 -2.244875 -0.507152 22 1 0 -3.128874 -1.564601 0.624762 23 1 0 -0.652053 -1.739128 1.585105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581383 0.7618300 0.5974641 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6383441435 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.469109440388E-02 A.U. after 15 cycles Convg = 0.3921D-08 -V/T = 1.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.10D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.03D-02 Max=1.49D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.04D-03 Max=5.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.02D-04 Max=6.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.17D-04 Max=1.63D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.02D-05 Max=5.16D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.90D-06 Max=1.13D-04 LinEq1: Iter= 8 NonCon= 62 RMS=1.31D-06 Max=1.43D-05 LinEq1: Iter= 9 NonCon= 18 RMS=2.38D-07 Max=2.99D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.07D-08 Max=3.86D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.50D-09 Max=6.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 105.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019859181 -0.009825490 -0.011995228 2 6 -0.031946004 0.002140583 0.010420739 3 6 0.004358648 -0.014522735 -0.002364271 4 6 -0.015733404 0.013092971 0.005773833 5 6 0.022830667 0.019867198 0.003102501 6 6 0.002727877 -0.032674261 -0.005813314 7 6 0.021038389 -0.002892201 -0.003953798 8 6 0.014984164 0.021883697 0.012285675 9 6 -0.010059357 -0.001978516 0.010133844 10 8 -0.007877063 0.001408578 -0.000000061 11 6 -0.020682148 -0.018131965 -0.002605428 12 8 0.004733905 0.004806008 0.007011370 13 8 0.005776111 0.004527038 -0.006168097 14 1 0.005210367 0.001480677 0.003866104 15 1 0.010180652 0.005239906 0.001933779 16 1 -0.014573476 0.001997791 0.002496488 17 1 0.005863498 -0.000973689 0.001045081 18 1 -0.013660469 -0.008511048 -0.012020405 19 1 -0.003128349 0.000651080 0.003938080 20 1 -0.001405204 0.005165130 -0.002546540 21 1 -0.003256640 0.003495232 -0.005414559 22 1 -0.002657871 -0.004440114 -0.000120265 23 1 0.007416525 0.008194131 -0.009005528 ------------------------------------------------------------------- Cartesian Forces: Max 0.032674261 RMS 0.010913469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015066996 RMS 0.004421696 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07705 0.00247 0.00382 0.00615 0.00748 Eigenvalues --- 0.00969 0.01127 0.01320 0.01745 0.01784 Eigenvalues --- 0.01919 0.02431 0.02497 0.02698 0.02843 Eigenvalues --- 0.03056 0.03175 0.03506 0.03706 0.03847 Eigenvalues --- 0.03928 0.04059 0.04199 0.04433 0.04566 Eigenvalues --- 0.04924 0.05765 0.06907 0.07150 0.07635 Eigenvalues --- 0.08598 0.09741 0.10573 0.10991 0.11315 Eigenvalues --- 0.12726 0.14502 0.16100 0.17332 0.23738 Eigenvalues --- 0.30572 0.31187 0.32161 0.32923 0.33033 Eigenvalues --- 0.33689 0.35328 0.35710 0.35914 0.36230 Eigenvalues --- 0.36957 0.37328 0.37598 0.38100 0.38768 Eigenvalues --- 0.40694 0.45125 0.47012 0.53094 0.61721 Eigenvalues --- 0.66493 1.15961 1.168811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D36 R7 R2 1 0.59546 0.59146 0.13776 -0.13548 0.13366 R10 D35 R1 D48 D45 1 -0.13081 0.12146 -0.11713 0.10500 0.10003 RFO step: Lambda0=7.236284244D-04 Lambda=-3.46674439D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03576476 RMS(Int)= 0.00059534 Iteration 2 RMS(Cart)= 0.00063105 RMS(Int)= 0.00030343 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00030343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62580 0.00372 0.00000 -0.00290 -0.00285 2.62295 R2 2.66634 -0.00282 0.00000 -0.00330 -0.00313 2.66320 R3 2.06830 0.00211 0.00000 0.00317 0.00317 2.07148 R4 4.29762 -0.01416 0.00000 -0.03359 -0.03381 4.26381 R5 2.85044 -0.00415 0.00000 -0.01030 -0.01041 2.84003 R6 2.07975 0.00325 0.00000 0.00168 0.00168 2.08143 R7 2.65523 0.00380 0.00000 -0.00277 -0.00273 2.65250 R8 2.85798 -0.00636 0.00000 -0.00962 -0.00980 2.84819 R9 2.05726 0.00232 0.00000 0.00273 0.00273 2.05999 R10 2.63525 0.00217 0.00000 -0.00489 -0.00482 2.63043 R11 2.06744 0.00207 0.00000 0.00376 0.00376 2.07120 R12 4.27922 -0.01507 0.00000 -0.02489 -0.02482 4.25440 R13 2.83487 -0.00933 0.00000 -0.01236 -0.01214 2.82273 R14 2.06816 0.00305 0.00000 -0.00021 -0.00021 2.06794 R15 2.78635 0.00867 0.00000 0.00944 0.00954 2.79589 R16 2.08161 0.00388 0.00000 0.00106 0.00106 2.08267 R17 2.90083 0.00068 0.00000 -0.00469 -0.00469 2.89614 R18 2.10553 0.00393 0.00000 0.00646 0.00646 2.11199 R19 2.10961 0.00440 0.00000 0.00494 0.00494 2.11455 R20 2.11040 0.00496 0.00000 0.00413 0.00413 2.11452 R21 2.10377 0.00406 0.00000 0.00657 0.00657 2.11033 R22 2.66844 -0.00402 0.00000 -0.00139 -0.00157 2.66687 R23 2.30784 -0.00638 0.00000 -0.00184 -0.00184 2.30600 R24 2.66874 -0.00296 0.00000 -0.00012 -0.00006 2.66867 R25 2.30892 -0.00640 0.00000 -0.00179 -0.00179 2.30713 A1 2.00253 0.00199 0.00000 0.01308 0.01292 2.01545 A2 2.16452 -0.00324 0.00000 -0.01287 -0.01279 2.15173 A3 2.10625 0.00141 0.00000 0.00009 0.00016 2.10641 A4 1.71759 -0.00647 0.00000 -0.03093 -0.03074 1.68685 A5 2.05108 0.00375 0.00000 0.01600 0.01494 2.06602 A6 2.04406 0.00339 0.00000 0.01964 0.01884 2.06290 A7 1.80890 -0.00351 0.00000 -0.02345 -0.02335 1.78556 A8 1.83017 -0.00128 0.00000 -0.01469 -0.01436 1.81581 A9 1.95863 0.00076 0.00000 0.01237 0.01156 1.97020 A10 1.67008 0.00367 0.00000 0.02158 0.02165 1.69173 A11 2.14499 -0.00282 0.00000 -0.02778 -0.02795 2.11704 A12 1.57447 -0.00524 0.00000 -0.02852 -0.02839 1.54608 A13 1.82032 0.00036 0.00000 0.00728 0.00756 1.82788 A14 2.25185 -0.00106 0.00000 -0.00587 -0.00593 2.24592 A15 1.99653 0.00343 0.00000 0.01962 0.01897 2.01550 A16 2.02552 0.00366 0.00000 0.01528 0.01497 2.04049 A17 2.12238 -0.00178 0.00000 -0.00787 -0.00797 2.11440 A18 2.13515 -0.00180 0.00000 -0.00686 -0.00697 2.12818 A19 1.85837 -0.00056 0.00000 -0.00083 -0.00079 1.85758 A20 1.86774 0.00179 0.00000 0.00668 0.00588 1.87361 A21 2.02379 0.00444 0.00000 0.03390 0.03318 2.05698 A22 1.79818 -0.00820 0.00000 -0.04675 -0.04657 1.75161 A23 1.84931 -0.00390 0.00000 -0.03613 -0.03573 1.81358 A24 2.04413 0.00417 0.00000 0.02884 0.02676 2.07089 A25 1.81686 -0.00149 0.00000 -0.01412 -0.01429 1.80257 A26 2.09292 -0.00259 0.00000 -0.00398 -0.00469 2.08823 A27 1.96392 0.00499 0.00000 0.02844 0.02835 1.99228 A28 1.62179 -0.00603 0.00000 -0.02301 -0.02295 1.59884 A29 1.82813 -0.00144 0.00000 -0.01518 -0.01508 1.81305 A30 2.05707 0.00286 0.00000 0.00608 0.00549 2.06256 A31 1.97536 0.00114 0.00000 0.00605 0.00590 1.98127 A32 1.90808 -0.00417 0.00000 -0.01257 -0.01244 1.89564 A33 1.86936 0.00314 0.00000 0.01124 0.01118 1.88054 A34 1.90572 0.00177 0.00000 0.00176 0.00175 1.90747 A35 1.90957 -0.00130 0.00000 -0.00076 -0.00076 1.90881 A36 1.89401 -0.00064 0.00000 -0.00615 -0.00613 1.88788 A37 1.89975 0.00254 0.00000 0.01588 0.01594 1.91569 A38 1.88142 0.00289 0.00000 0.01239 0.01230 1.89372 A39 1.95475 -0.00403 0.00000 -0.01976 -0.01982 1.93493 A40 1.90700 -0.00050 0.00000 0.00095 0.00068 1.90768 A41 1.92965 -0.00033 0.00000 -0.00348 -0.00344 1.92621 A42 1.89021 -0.00046 0.00000 -0.00538 -0.00530 1.88491 A43 1.90253 -0.00285 0.00000 -0.00361 -0.00384 1.89868 A44 2.32574 0.00678 0.00000 0.01252 0.01264 2.33838 A45 2.05259 -0.00395 0.00000 -0.00882 -0.00871 2.04388 A46 1.85822 0.00506 0.00000 0.00709 0.00692 1.86514 A47 1.90281 -0.00289 0.00000 -0.00461 -0.00440 1.89841 A48 2.32018 0.00713 0.00000 0.01524 0.01507 2.33525 A49 2.05511 -0.00391 0.00000 -0.00881 -0.00902 2.04608 D1 -1.07365 -0.00234 0.00000 -0.01985 -0.01973 -1.09338 D2 0.85032 -0.00912 0.00000 -0.06080 -0.06105 0.78927 D3 -3.02022 0.00189 0.00000 0.00923 0.00957 -3.01065 D4 1.91773 -0.00094 0.00000 -0.01734 -0.01727 1.90046 D5 -2.44149 -0.00772 0.00000 -0.05829 -0.05860 -2.50008 D6 -0.02884 0.00329 0.00000 0.01174 0.01203 -0.01681 D7 -0.23417 0.00577 0.00000 0.03403 0.03404 -0.20014 D8 2.92540 0.00089 0.00000 0.00003 0.00007 2.92547 D9 3.05215 0.00486 0.00000 0.03289 0.03291 3.08506 D10 -0.07146 -0.00001 0.00000 -0.00111 -0.00106 -0.07252 D11 1.56011 -0.00107 0.00000 -0.01216 -0.01211 1.54800 D12 -0.37896 -0.00320 0.00000 -0.02711 -0.02677 -0.40573 D13 -2.46673 -0.00251 0.00000 -0.01997 -0.02025 -2.48698 D14 -0.55345 -0.00159 0.00000 -0.01039 -0.01051 -0.56396 D15 -2.49252 -0.00371 0.00000 -0.02534 -0.02516 -2.51768 D16 1.70290 -0.00303 0.00000 -0.01820 -0.01864 1.68426 D17 -2.61018 -0.00040 0.00000 -0.00804 -0.00798 -2.61816 D18 1.73393 -0.00252 0.00000 -0.02298 -0.02263 1.71130 D19 -0.35384 -0.00184 0.00000 -0.01585 -0.01611 -0.36995 D20 -0.59168 0.00688 0.00000 0.04071 0.04100 -0.55067 D21 1.53662 0.00690 0.00000 0.03800 0.03824 1.57486 D22 -2.69768 0.00567 0.00000 0.03031 0.03053 -2.66715 D23 1.27980 -0.00152 0.00000 -0.00437 -0.00440 1.27540 D24 -2.87510 -0.00149 0.00000 -0.00708 -0.00716 -2.88226 D25 -0.82621 -0.00272 0.00000 -0.01476 -0.01487 -0.84108 D26 -3.03820 -0.00459 0.00000 -0.02886 -0.02886 -3.06706 D27 -0.90991 -0.00456 0.00000 -0.03157 -0.03162 -0.94153 D28 1.13898 -0.00579 0.00000 -0.03926 -0.03934 1.09964 D29 -0.59664 -0.00295 0.00000 0.00233 0.00249 -0.59415 D30 -2.51046 0.00579 0.00000 0.05260 0.05279 -2.45767 D31 1.45535 -0.00565 0.00000 -0.02378 -0.02382 1.43153 D32 1.60358 -0.00446 0.00000 -0.01697 -0.01673 1.58685 D33 -0.31025 0.00428 0.00000 0.03330 0.03358 -0.27667 D34 -2.62763 -0.00715 0.00000 -0.04309 -0.04303 -2.67066 D35 -2.25302 0.00102 0.00000 0.02261 0.02261 -2.23041 D36 2.11634 0.00975 0.00000 0.07288 0.07292 2.18926 D37 -0.20104 -0.00168 0.00000 -0.00350 -0.00369 -0.20473 D38 2.23176 -0.00040 0.00000 -0.01076 -0.01086 2.22090 D39 -0.83247 0.00016 0.00000 -0.01163 -0.01162 -0.84409 D40 0.37021 -0.00405 0.00000 -0.03101 -0.03090 0.33931 D41 -2.69402 -0.00350 0.00000 -0.03188 -0.03166 -2.72568 D42 -2.17786 -0.00668 0.00000 -0.05257 -0.05301 -2.23087 D43 1.04109 -0.00612 0.00000 -0.05343 -0.05377 0.98732 D44 1.13244 -0.00431 0.00000 -0.01751 -0.01730 1.11514 D45 -0.64496 0.00494 0.00000 0.02097 0.02103 -0.62393 D46 3.10195 -0.00459 0.00000 -0.03043 -0.03061 3.07134 D47 -2.02728 0.00061 0.00000 0.01674 0.01695 -2.01033 D48 2.47850 0.00986 0.00000 0.05523 0.05528 2.53379 D49 -0.05777 0.00033 0.00000 0.00383 0.00364 -0.05413 D50 -0.39849 0.00153 0.00000 -0.00881 -0.00883 -0.40732 D51 1.72819 -0.00350 0.00000 -0.02359 -0.02364 1.70456 D52 -2.46370 -0.00279 0.00000 -0.02801 -0.02801 -2.49172 D53 1.56386 -0.00011 0.00000 -0.02115 -0.02141 1.54245 D54 -2.59265 -0.00513 0.00000 -0.03593 -0.03621 -2.62885 D55 -0.50135 -0.00442 0.00000 -0.04035 -0.04059 -0.54194 D56 -2.56279 -0.00125 0.00000 -0.02837 -0.02782 -2.59061 D57 -0.43611 -0.00628 0.00000 -0.04315 -0.04262 -0.47873 D58 1.65518 -0.00557 0.00000 -0.04757 -0.04700 1.60818 D59 0.16350 -0.00513 0.00000 -0.02989 -0.03001 0.13349 D60 -3.09221 -0.00195 0.00000 -0.01050 -0.01060 -3.10281 D61 -1.79196 -0.00170 0.00000 -0.01165 -0.01188 -1.80384 D62 1.23552 0.00148 0.00000 0.00774 0.00753 1.24305 D63 2.46978 0.00659 0.00000 0.05013 0.05072 2.52049 D64 -0.78593 0.00977 0.00000 0.06952 0.07013 -0.71580 D65 0.84045 -0.00726 0.00000 -0.03860 -0.03862 0.80182 D66 2.90700 -0.00484 0.00000 -0.02179 -0.02161 2.88539 D67 -1.29859 -0.00594 0.00000 -0.03216 -0.03207 -1.33066 D68 -1.04634 -0.00112 0.00000 -0.00668 -0.00681 -1.05315 D69 1.02021 0.00129 0.00000 0.01013 0.01020 1.03041 D70 3.09781 0.00019 0.00000 -0.00024 -0.00026 3.09755 D71 -2.93783 0.00334 0.00000 0.02266 0.02251 -2.91532 D72 -0.87128 0.00576 0.00000 0.03947 0.03952 -0.83176 D73 1.20632 0.00466 0.00000 0.02910 0.02906 1.23538 D74 -0.21013 0.00005 0.00000 0.00232 0.00247 -0.20766 D75 -2.26052 -0.00458 0.00000 -0.02217 -0.02213 -2.28265 D76 1.94396 -0.00350 0.00000 -0.01403 -0.01396 1.93001 D77 -2.33975 0.00335 0.00000 0.01305 0.01316 -2.32659 D78 1.89305 -0.00128 0.00000 -0.01144 -0.01144 1.88161 D79 -0.18565 -0.00020 0.00000 -0.00330 -0.00327 -0.18892 D80 1.87291 0.00385 0.00000 0.01992 0.02001 1.89291 D81 -0.17748 -0.00078 0.00000 -0.00457 -0.00460 -0.18208 D82 -2.25619 0.00030 0.00000 0.00356 0.00358 -2.25261 D83 -0.26929 -0.00015 0.00000 0.01192 0.01189 -0.25740 D84 2.80874 -0.00007 0.00000 0.01368 0.01354 2.82228 D85 0.07256 0.00295 0.00000 0.01036 0.01045 0.08301 D86 -2.97470 -0.00050 0.00000 -0.00742 -0.00705 -2.98175 Item Value Threshold Converged? Maximum Force 0.015067 0.000450 NO RMS Force 0.004422 0.000300 NO Maximum Displacement 0.176143 0.001800 NO RMS Displacement 0.035898 0.001200 NO Predicted change in Energy=-1.281482D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837626 -0.491648 1.392795 2 6 0 -1.834273 0.880708 1.184973 3 6 0 0.358564 1.064060 0.686193 4 6 0 -1.502075 -1.275515 0.270698 5 6 0 0.237190 0.843169 -0.694635 6 6 0 -1.448752 -0.625256 -0.958891 7 6 0 -2.490928 1.416740 -0.056043 8 6 0 -2.406343 0.463522 -1.253123 9 6 0 1.356307 0.035186 1.152637 10 8 0 2.094965 -0.419045 0.039227 11 6 0 1.396318 -0.000293 -1.114397 12 8 0 1.777113 -0.439089 -2.188177 13 8 0 1.585058 -0.497474 2.226430 14 1 0 -1.949085 -0.949978 2.382298 15 1 0 -1.965738 1.539550 2.057799 16 1 0 0.374421 2.011064 1.225872 17 1 0 -1.279523 -2.343957 0.371637 18 1 0 -0.050661 1.690378 -1.324628 19 1 0 -3.564291 1.629123 0.171671 20 1 0 -1.991402 2.383766 -0.315721 21 1 0 -2.040403 1.025900 -2.148604 22 1 0 -3.415898 0.051084 -1.493545 23 1 0 -1.114789 -1.263993 -1.792625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388006 0.000000 3 C 2.782582 2.256310 0.000000 4 C 1.409306 2.365492 3.017983 0.000000 5 C 3.231712 2.797373 1.403642 2.906154 0.000000 6 C 2.387362 2.648151 2.970939 1.391966 2.251334 7 C 2.483521 1.502879 2.965620 2.886663 2.859967 8 C 2.869960 2.538822 3.430204 2.482736 2.728425 9 C 3.245988 3.300872 1.507197 3.265900 2.306009 10 O 4.159650 4.294299 2.373447 3.704836 2.362851 11 C 4.121387 4.062017 2.334931 3.456206 1.493722 12 O 5.088463 5.114891 3.540302 4.183150 2.499243 13 O 3.522747 3.830907 2.512967 3.736392 3.485211 14 H 1.096178 2.190475 3.501195 2.182807 4.178839 15 H 2.141123 1.101445 2.740397 3.366497 3.593568 16 H 3.344336 2.481473 1.090101 3.903229 2.251923 17 H 2.187531 3.371606 3.794319 1.096033 3.687157 18 H 3.916487 3.183542 2.145493 3.667177 1.094309 19 H 2.995027 2.140063 3.996602 3.563631 3.977370 20 H 3.348236 2.129778 2.875378 3.738137 2.735624 21 H 3.858183 3.343098 3.713835 3.382207 2.708291 22 H 3.334136 3.219359 4.474812 2.921495 3.822395 23 H 3.356473 3.739450 3.706095 2.099387 2.733781 6 7 8 9 10 6 C 0.000000 7 C 2.463942 0.000000 8 C 1.479523 1.532572 0.000000 9 C 3.572547 4.262724 4.486501 0.000000 10 O 3.687369 4.940606 4.765591 1.411248 0.000000 11 C 2.917050 4.270688 3.833353 2.267665 1.412200 12 O 3.457168 5.119206 4.380677 3.400449 2.250058 13 O 4.400750 5.048521 5.381643 1.220280 2.247223 14 H 3.394012 3.440996 3.927257 3.661725 4.703850 15 H 3.748876 2.181567 3.509155 3.757448 4.939639 16 H 3.879088 3.194801 4.033974 2.207614 3.205280 17 H 2.180110 3.974073 3.433877 3.635640 3.899096 18 H 2.729576 2.763891 2.656977 3.294854 3.303555 19 H 3.291793 1.117618 2.174743 5.264525 6.019943 20 H 3.124476 1.118973 2.176749 4.345005 4.967910 21 H 2.119383 2.175900 1.118958 4.839147 4.896502 22 H 2.147778 2.187921 1.116741 5.456782 5.739339 23 H 1.102102 3.477902 2.223394 4.058171 3.791060 11 12 13 14 15 11 C 0.000000 12 O 1.220881 0.000000 13 O 3.382889 4.419169 0.000000 14 H 4.931581 5.919020 3.566402 0.000000 15 H 4.872101 5.996020 4.097079 2.510643 0.000000 16 H 3.250644 4.430183 2.959649 3.937483 2.527998 17 H 3.855020 4.418619 3.880152 2.536581 4.289016 18 H 2.235244 2.936171 4.480210 4.931206 3.889869 19 H 5.377417 6.194916 5.938034 3.761320 2.474040 20 H 4.218800 5.067180 5.249299 4.288933 2.519316 21 H 3.732788 4.089154 5.882649 4.943835 4.238305 22 H 4.827402 5.262142 6.256892 4.263311 4.114673 23 H 2.891814 3.033154 4.901993 4.269032 4.838360 16 17 18 19 20 16 H 0.000000 17 H 4.736186 0.000000 18 H 2.605491 4.545688 0.000000 19 H 4.095201 4.587540 3.819459 0.000000 20 H 2.848251 4.830177 2.294594 1.811358 0.000000 21 H 4.264857 4.276271 2.253784 2.840738 2.281592 22 H 5.059967 3.712038 3.747084 2.298951 2.976217 23 H 4.696282 2.424354 3.174854 4.269501 4.031854 21 22 23 21 H 0.000000 22 H 1.808689 0.000000 23 H 2.495414 2.667204 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487812 1.352546 0.835664 2 6 0 -1.721078 1.123229 -0.513248 3 6 0 0.411605 0.639326 -1.068620 4 6 0 -1.009033 0.245640 1.564823 5 6 0 0.345260 -0.738797 -0.810572 6 6 0 -1.056546 -0.993540 0.932570 7 6 0 -2.447700 -0.131306 -0.909236 8 6 0 -2.185778 -1.312546 0.031427 9 6 0 1.568113 1.129900 -0.235872 10 8 0 2.386378 0.029753 0.098403 11 6 0 1.637880 -1.135901 -0.176025 12 8 0 2.100653 -2.199552 0.204812 13 8 0 1.874582 2.213736 0.233661 14 1 0 -1.528378 2.348194 1.292439 15 1 0 -1.974482 1.984511 -1.151340 16 1 0 0.256684 1.164174 -2.011411 17 1 0 -0.605061 0.365139 2.576660 18 1 0 -0.078870 -1.384318 -1.585768 19 1 0 -3.544013 0.084384 -0.934644 20 1 0 -2.121311 -0.402104 -1.944725 21 1 0 -1.913735 -2.213770 -0.573433 22 1 0 -3.105546 -1.554592 0.616704 23 1 0 -0.607660 -1.814420 1.515054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573589 0.7822009 0.6097371 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3893080547 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.175067300616E-01 A.U. after 15 cycles Convg = 0.3632D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.52D-03 Max=1.35D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.84D-03 Max=5.17D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.73D-04 Max=6.32D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.10D-04 Max=1.53D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.86D-05 Max=4.94D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.56D-06 Max=1.11D-04 LinEq1: Iter= 8 NonCon= 62 RMS=1.26D-06 Max=1.44D-05 LinEq1: Iter= 9 NonCon= 16 RMS=2.51D-07 Max=2.62D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.25D-08 Max=3.88D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=6.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015237599 -0.006230323 -0.009346132 2 6 -0.026420332 0.000028265 0.009299467 3 6 0.003942275 -0.008923264 -0.001973853 4 6 -0.012375480 0.008146250 0.003480300 5 6 0.019672928 0.018260614 0.002544626 6 6 -0.000414531 -0.024274928 -0.004136910 7 6 0.016464870 -0.001286424 -0.003628248 8 6 0.012156372 0.015873456 0.009494228 9 6 -0.008012289 -0.002020511 0.006845484 10 8 -0.005581667 -0.000378055 -0.000143926 11 6 -0.015969423 -0.014773902 -0.000317878 12 8 0.003911559 0.003858442 0.003996418 13 8 0.005053581 0.003986949 -0.003294417 14 1 0.004778771 0.001220993 0.002593226 15 1 0.008459236 0.003449264 0.001201182 16 1 -0.012388887 0.000997230 0.001643971 17 1 0.004743692 -0.000313927 0.000841146 18 1 -0.010495701 -0.008248335 -0.009508550 19 1 -0.002012510 0.000440528 0.002474537 20 1 -0.001519578 0.003542033 -0.001507030 21 1 -0.003034060 0.002041067 -0.003755620 22 1 -0.001616115 -0.003052881 -0.000035338 23 1 0.005419689 0.007657462 -0.006766682 ------------------------------------------------------------------- Cartesian Forces: Max 0.026420332 RMS 0.008569329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010130662 RMS 0.003290798 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07048 0.00253 0.00398 0.00732 0.00760 Eigenvalues --- 0.01029 0.01135 0.01306 0.01771 0.01847 Eigenvalues --- 0.01911 0.02461 0.02586 0.02813 0.02895 Eigenvalues --- 0.03085 0.03191 0.03483 0.03717 0.03847 Eigenvalues --- 0.03923 0.03996 0.04375 0.04489 0.04609 Eigenvalues --- 0.04970 0.06248 0.06992 0.07264 0.07722 Eigenvalues --- 0.08632 0.09844 0.10715 0.11093 0.11467 Eigenvalues --- 0.12875 0.14578 0.16242 0.17281 0.24163 Eigenvalues --- 0.30680 0.31927 0.32207 0.32501 0.32630 Eigenvalues --- 0.33983 0.35288 0.35520 0.35808 0.36545 Eigenvalues --- 0.36736 0.37451 0.37770 0.38283 0.39198 Eigenvalues --- 0.40847 0.44686 0.47646 0.53777 0.62004 Eigenvalues --- 0.66713 1.16710 1.176561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 R7 R2 1 0.58487 0.58308 0.14797 -0.13320 0.13029 R10 D35 R1 D48 D45 1 -0.12646 0.12573 -0.11553 0.11019 0.10743 RFO step: Lambda0=1.310044058D-04 Lambda=-2.53871781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.03827911 RMS(Int)= 0.00058812 Iteration 2 RMS(Cart)= 0.00067123 RMS(Int)= 0.00025718 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62295 0.00239 0.00000 0.00006 0.00014 2.62309 R2 2.66320 -0.00191 0.00000 -0.00490 -0.00478 2.65842 R3 2.07148 0.00134 0.00000 0.00242 0.00242 2.07389 R4 4.26381 -0.01003 0.00000 -0.04417 -0.04437 4.21944 R5 2.84003 -0.00250 0.00000 -0.00672 -0.00683 2.83320 R6 2.08143 0.00201 0.00000 0.00066 0.00066 2.08209 R7 2.65250 0.00248 0.00000 -0.00001 -0.00002 2.65248 R8 2.84819 -0.00390 0.00000 -0.00686 -0.00705 2.84114 R9 2.05999 0.00150 0.00000 0.00220 0.00220 2.06220 R10 2.63043 0.00142 0.00000 -0.00157 -0.00156 2.62887 R11 2.07120 0.00135 0.00000 0.00287 0.00287 2.07407 R12 4.25440 -0.01013 0.00000 -0.02870 -0.02866 4.22574 R13 2.82273 -0.00560 0.00000 -0.00829 -0.00809 2.81463 R14 2.06794 0.00185 0.00000 -0.00101 -0.00101 2.06693 R15 2.79589 0.00557 0.00000 0.00683 0.00696 2.80285 R16 2.08267 0.00232 0.00000 0.00028 0.00028 2.08296 R17 2.89614 0.00033 0.00000 -0.00417 -0.00414 2.89200 R18 2.11199 0.00252 0.00000 0.00481 0.00481 2.11680 R19 2.11455 0.00273 0.00000 0.00325 0.00325 2.11780 R20 2.11452 0.00304 0.00000 0.00246 0.00246 2.11699 R21 2.11033 0.00260 0.00000 0.00508 0.00508 2.11542 R22 2.66687 -0.00230 0.00000 -0.00137 -0.00149 2.66538 R23 2.30600 -0.00369 0.00000 -0.00081 -0.00081 2.30518 R24 2.66867 -0.00163 0.00000 0.00014 0.00027 2.66894 R25 2.30713 -0.00368 0.00000 -0.00079 -0.00079 2.30634 A1 2.01545 0.00151 0.00000 0.01124 0.01113 2.02658 A2 2.15173 -0.00230 0.00000 -0.01108 -0.01101 2.14071 A3 2.10641 0.00090 0.00000 -0.00008 -0.00005 2.10637 A4 1.68685 -0.00479 0.00000 -0.02517 -0.02508 1.66177 A5 2.06602 0.00245 0.00000 0.01163 0.01086 2.07688 A6 2.06290 0.00242 0.00000 0.01646 0.01578 2.07868 A7 1.78556 -0.00275 0.00000 -0.01976 -0.01978 1.76578 A8 1.81581 -0.00116 0.00000 -0.01612 -0.01579 1.80002 A9 1.97020 0.00065 0.00000 0.01026 0.00962 1.97982 A10 1.69173 0.00298 0.00000 0.02494 0.02506 1.71679 A11 2.11704 -0.00266 0.00000 -0.03405 -0.03426 2.08277 A12 1.54608 -0.00389 0.00000 -0.01990 -0.01971 1.52637 A13 1.82788 0.00043 0.00000 0.00627 0.00657 1.83446 A14 2.24592 -0.00086 0.00000 -0.00666 -0.00667 2.23925 A15 2.01550 0.00253 0.00000 0.01611 0.01556 2.03106 A16 2.04049 0.00262 0.00000 0.01170 0.01139 2.05188 A17 2.11440 -0.00133 0.00000 -0.00579 -0.00588 2.10852 A18 2.12818 -0.00135 0.00000 -0.00638 -0.00648 2.12170 A19 1.85758 -0.00034 0.00000 -0.00024 -0.00034 1.85724 A20 1.87361 0.00112 0.00000 0.00438 0.00363 1.87725 A21 2.05698 0.00346 0.00000 0.03044 0.02992 2.08690 A22 1.75161 -0.00634 0.00000 -0.04149 -0.04116 1.71045 A23 1.81358 -0.00332 0.00000 -0.03451 -0.03421 1.77937 A24 2.07089 0.00291 0.00000 0.02286 0.02105 2.09194 A25 1.80257 -0.00141 0.00000 -0.01302 -0.01318 1.78939 A26 2.08823 -0.00185 0.00000 -0.00417 -0.00458 2.08366 A27 1.99228 0.00379 0.00000 0.02415 0.02406 2.01634 A28 1.59884 -0.00415 0.00000 -0.01337 -0.01334 1.58550 A29 1.81305 -0.00133 0.00000 -0.01731 -0.01717 1.79588 A30 2.06256 0.00172 0.00000 0.00314 0.00271 2.06527 A31 1.98127 0.00080 0.00000 0.00526 0.00512 1.98638 A32 1.89564 -0.00280 0.00000 -0.00880 -0.00871 1.88693 A33 1.88054 0.00220 0.00000 0.00830 0.00826 1.88881 A34 1.90747 0.00110 0.00000 0.00011 0.00014 1.90760 A35 1.90881 -0.00080 0.00000 0.00038 0.00038 1.90918 A36 1.88788 -0.00058 0.00000 -0.00575 -0.00575 1.88212 A37 1.91569 0.00197 0.00000 0.01229 0.01236 1.92805 A38 1.89372 0.00209 0.00000 0.01080 0.01071 1.90443 A39 1.93493 -0.00298 0.00000 -0.01563 -0.01568 1.91925 A40 1.90768 -0.00031 0.00000 0.00200 0.00176 1.90943 A41 1.92621 -0.00029 0.00000 -0.00317 -0.00313 1.92308 A42 1.88491 -0.00046 0.00000 -0.00616 -0.00609 1.87882 A43 1.89868 -0.00179 0.00000 -0.00109 -0.00142 1.89727 A44 2.33838 0.00435 0.00000 0.00743 0.00759 2.34597 A45 2.04388 -0.00256 0.00000 -0.00601 -0.00586 2.03802 A46 1.86514 0.00322 0.00000 0.00563 0.00550 1.87064 A47 1.89841 -0.00184 0.00000 -0.00258 -0.00241 1.89600 A48 2.33525 0.00465 0.00000 0.01038 0.01024 2.34549 A49 2.04608 -0.00261 0.00000 -0.00649 -0.00665 2.03943 D1 -1.09338 -0.00202 0.00000 -0.02021 -0.02001 -1.11338 D2 0.78927 -0.00742 0.00000 -0.05520 -0.05535 0.73392 D3 -3.01065 0.00151 0.00000 0.00897 0.00928 -3.00137 D4 1.90046 -0.00110 0.00000 -0.01948 -0.01936 1.88110 D5 -2.50008 -0.00649 0.00000 -0.05448 -0.05470 -2.55478 D6 -0.01681 0.00243 0.00000 0.00969 0.00993 -0.00689 D7 -0.20014 0.00454 0.00000 0.03391 0.03396 -0.16617 D8 2.92547 0.00056 0.00000 0.00085 0.00085 2.92632 D9 3.08506 0.00394 0.00000 0.03426 0.03436 3.11942 D10 -0.07252 -0.00004 0.00000 0.00119 0.00125 -0.07127 D11 1.54800 -0.00107 0.00000 -0.02001 -0.02005 1.52795 D12 -0.40573 -0.00270 0.00000 -0.03249 -0.03210 -0.43783 D13 -2.48698 -0.00228 0.00000 -0.02779 -0.02806 -2.51503 D14 -0.56396 -0.00138 0.00000 -0.01886 -0.01895 -0.58291 D15 -2.51768 -0.00300 0.00000 -0.03134 -0.03101 -2.54869 D16 1.68426 -0.00258 0.00000 -0.02665 -0.02696 1.65730 D17 -2.61816 -0.00056 0.00000 -0.01619 -0.01620 -2.63436 D18 1.71130 -0.00218 0.00000 -0.02867 -0.02826 1.68304 D19 -0.36995 -0.00176 0.00000 -0.02397 -0.02421 -0.39416 D20 -0.55067 0.00540 0.00000 0.03562 0.03581 -0.51486 D21 1.57486 0.00533 0.00000 0.03292 0.03309 1.60795 D22 -2.66715 0.00435 0.00000 0.02594 0.02611 -2.64104 D23 1.27540 -0.00111 0.00000 -0.00234 -0.00243 1.27297 D24 -2.88226 -0.00118 0.00000 -0.00504 -0.00515 -2.88740 D25 -0.84108 -0.00216 0.00000 -0.01202 -0.01213 -0.85321 D26 -3.06706 -0.00367 0.00000 -0.02751 -0.02753 -3.09459 D27 -0.94153 -0.00374 0.00000 -0.03021 -0.03024 -0.97177 D28 1.09964 -0.00472 0.00000 -0.03719 -0.03723 1.06242 D29 -0.59415 -0.00157 0.00000 0.01361 0.01391 -0.58024 D30 -2.45767 0.00524 0.00000 0.05851 0.05869 -2.39898 D31 1.43153 -0.00402 0.00000 -0.01267 -0.01269 1.41884 D32 1.58685 -0.00311 0.00000 -0.01116 -0.01083 1.57602 D33 -0.27667 0.00371 0.00000 0.03374 0.03396 -0.24272 D34 -2.67066 -0.00555 0.00000 -0.03744 -0.03743 -2.70809 D35 -2.23041 0.00119 0.00000 0.02029 0.02040 -2.21000 D36 2.18926 0.00800 0.00000 0.06518 0.06519 2.25445 D37 -0.20473 -0.00126 0.00000 -0.00600 -0.00619 -0.21092 D38 2.22090 -0.00057 0.00000 -0.01443 -0.01459 2.20631 D39 -0.84409 -0.00031 0.00000 -0.01983 -0.01987 -0.86396 D40 0.33931 -0.00339 0.00000 -0.03438 -0.03433 0.30498 D41 -2.72568 -0.00313 0.00000 -0.03978 -0.03961 -2.76528 D42 -2.23087 -0.00562 0.00000 -0.05124 -0.05160 -2.28247 D43 0.98732 -0.00536 0.00000 -0.05664 -0.05688 0.93045 D44 1.11514 -0.00304 0.00000 -0.01365 -0.01354 1.10160 D45 -0.62393 0.00342 0.00000 0.01182 0.01187 -0.61206 D46 3.07134 -0.00378 0.00000 -0.03107 -0.03127 3.04007 D47 -2.01033 0.00097 0.00000 0.01969 0.01983 -1.99050 D48 2.53379 0.00744 0.00000 0.04516 0.04524 2.57903 D49 -0.05413 0.00024 0.00000 0.00227 0.00210 -0.05202 D50 -0.40732 0.00044 0.00000 -0.02271 -0.02263 -0.42995 D51 1.70456 -0.00295 0.00000 -0.03324 -0.03322 1.67133 D52 -2.49172 -0.00263 0.00000 -0.03696 -0.03695 -2.52866 D53 1.54245 -0.00093 0.00000 -0.03420 -0.03443 1.50803 D54 -2.62885 -0.00432 0.00000 -0.04473 -0.04502 -2.67388 D55 -0.54194 -0.00400 0.00000 -0.04846 -0.04875 -0.59069 D56 -2.59061 -0.00163 0.00000 -0.03947 -0.03896 -2.62957 D57 -0.47873 -0.00502 0.00000 -0.05000 -0.04956 -0.52829 D58 1.60818 -0.00470 0.00000 -0.05372 -0.05328 1.55490 D59 0.13349 -0.00397 0.00000 -0.02538 -0.02551 0.10798 D60 -3.10281 -0.00148 0.00000 -0.00800 -0.00808 -3.11088 D61 -1.80384 -0.00138 0.00000 -0.00970 -0.00988 -1.81372 D62 1.24305 0.00111 0.00000 0.00768 0.00755 1.25061 D63 2.52049 0.00565 0.00000 0.05019 0.05054 2.57104 D64 -0.71580 0.00814 0.00000 0.06757 0.06797 -0.64783 D65 0.80182 -0.00541 0.00000 -0.02956 -0.02956 0.77226 D66 2.88539 -0.00338 0.00000 -0.01345 -0.01334 2.87205 D67 -1.33066 -0.00441 0.00000 -0.02350 -0.02346 -1.35412 D68 -1.05315 -0.00091 0.00000 -0.00551 -0.00549 -1.05864 D69 1.03041 0.00112 0.00000 0.01061 0.01073 1.04114 D70 3.09755 0.00010 0.00000 0.00055 0.00061 3.09816 D71 -2.91532 0.00265 0.00000 0.02139 0.02130 -2.89403 D72 -0.83176 0.00468 0.00000 0.03751 0.03752 -0.79424 D73 1.23538 0.00366 0.00000 0.02745 0.02740 1.26278 D74 -0.20766 0.00014 0.00000 0.00208 0.00218 -0.20548 D75 -2.28265 -0.00340 0.00000 -0.01965 -0.01962 -2.30226 D76 1.93001 -0.00247 0.00000 -0.01143 -0.01136 1.91865 D77 -2.32659 0.00239 0.00000 0.00974 0.00980 -2.31678 D78 1.88161 -0.00115 0.00000 -0.01199 -0.01199 1.86962 D79 -0.18892 -0.00023 0.00000 -0.00377 -0.00374 -0.19266 D80 1.89291 0.00291 0.00000 0.01642 0.01647 1.90938 D81 -0.18208 -0.00063 0.00000 -0.00531 -0.00533 -0.18741 D82 -2.25261 0.00030 0.00000 0.00291 0.00293 -2.24968 D83 -0.25740 0.00034 0.00000 0.01834 0.01835 -0.23906 D84 2.82228 0.00047 0.00000 0.02334 0.02320 2.84549 D85 0.08301 0.00205 0.00000 0.00349 0.00358 0.08659 D86 -2.98175 -0.00042 0.00000 -0.01162 -0.01138 -2.99313 Item Value Threshold Converged? Maximum Force 0.010131 0.000450 NO RMS Force 0.003291 0.000300 NO Maximum Displacement 0.185514 0.001800 NO RMS Displacement 0.038377 0.001200 NO Predicted change in Energy=-9.639625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787825 -0.500884 1.380803 2 6 0 -1.831283 0.873971 1.194659 3 6 0 0.330428 1.076558 0.673601 4 6 0 -1.473716 -1.269848 0.245441 5 6 0 0.230175 0.845362 -0.707223 6 6 0 -1.437517 -0.618551 -0.983285 7 6 0 -2.480471 1.419836 -0.041615 8 6 0 -2.391533 0.485297 -1.250246 9 6 0 1.307864 0.049105 1.172965 10 8 0 2.033381 -0.456616 0.074209 11 6 0 1.356726 -0.047954 -1.096193 12 8 0 1.743854 -0.523722 -2.151328 13 8 0 1.539486 -0.450809 2.261298 14 1 0 -1.850915 -0.966438 2.372614 15 1 0 -1.939708 1.530437 2.072866 16 1 0 0.318308 2.031207 1.202149 17 1 0 -1.221179 -2.333813 0.339382 18 1 0 -0.072172 1.660833 -1.370497 19 1 0 -3.557268 1.622667 0.191048 20 1 0 -1.992994 2.397704 -0.290786 21 1 0 -2.042108 1.064230 -2.143400 22 1 0 -3.401883 0.067529 -1.490639 23 1 0 -1.091499 -1.228098 -1.833982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388079 0.000000 3 C 2.734128 2.232832 0.000000 4 C 1.406775 2.371672 2.990632 0.000000 5 C 3.200712 2.804922 1.403631 2.878354 0.000000 6 C 2.392796 2.669478 2.957076 1.391138 2.236168 7 C 2.488412 1.499263 2.920707 2.886235 2.849677 8 C 2.873924 2.538210 3.385240 2.481935 2.701458 9 C 3.151028 3.245785 1.503464 3.215140 2.308798 10 O 4.038659 4.238101 2.368532 3.604219 2.357400 11 C 4.028506 4.032537 2.334521 3.362203 1.489439 12 O 4.994920 5.092228 3.541030 4.080927 2.500211 13 O 3.442205 3.775559 2.513056 3.716704 3.493776 14 H 1.097456 2.185193 3.437839 2.181559 4.135088 15 H 2.151345 1.101795 2.705082 3.376126 3.592578 16 H 3.298363 2.441310 1.091267 3.876029 2.249378 17 H 2.182951 3.375442 3.761625 1.097553 3.648145 18 H 3.896940 3.208372 2.163747 3.628288 1.093773 19 H 3.009304 2.132324 3.955411 3.565219 3.969360 20 H 3.352330 2.134118 2.841436 3.742743 2.743295 21 H 3.864485 3.350117 3.683012 3.387853 2.696994 22 H 3.342672 3.213714 4.430827 2.918969 3.796131 23 H 3.368762 3.760139 3.690704 2.114671 2.704745 6 7 8 9 10 6 C 0.000000 7 C 2.475786 0.000000 8 C 1.483205 1.530379 0.000000 9 C 3.554194 4.207801 4.443845 0.000000 10 O 3.632031 4.889719 4.713942 1.410458 0.000000 11 C 2.854142 4.241536 3.789134 2.271758 1.412341 12 O 3.390345 5.106195 4.351034 3.401344 2.245294 13 O 4.406586 4.996276 5.353517 1.219849 2.242170 14 H 3.399115 3.452412 3.940167 3.528225 4.542064 15 H 3.769669 2.185335 3.512768 3.681153 4.871185 16 H 3.857494 3.123122 3.968289 2.215582 3.225366 17 H 2.176781 3.977544 3.441516 3.573405 3.766477 18 H 2.685087 2.761144 2.603033 3.312305 3.317245 19 H 3.300827 1.120162 2.174828 5.206704 5.965939 20 H 3.144186 1.120690 2.176395 4.307452 4.948945 21 H 2.131466 2.176262 1.120261 4.821936 4.882660 22 H 2.141693 2.185727 1.119431 5.410808 5.680279 23 H 1.102253 3.486169 2.228578 4.053384 3.741825 11 12 13 14 15 11 C 0.000000 12 O 1.220464 0.000000 13 O 3.386509 4.417958 0.000000 14 H 4.813024 5.795207 3.431193 0.000000 15 H 4.837431 5.969256 4.008195 2.516370 0.000000 16 H 3.268578 4.450354 2.962006 3.880902 2.471347 17 H 3.732509 4.274516 3.854963 2.529885 4.295775 18 H 2.244314 2.946172 4.499601 4.906869 3.919368 19 H 5.347458 6.180259 5.878957 3.791350 2.483193 20 H 4.224991 5.095133 5.206301 4.293173 2.518301 21 H 3.726348 4.105504 5.875757 4.955255 4.243199 22 H 4.776326 5.221561 6.225980 4.289442 4.120270 23 H 2.816182 2.938721 4.929258 4.282596 4.857205 16 17 18 19 20 16 H 0.000000 17 H 4.708269 0.000000 18 H 2.628338 4.494564 0.000000 19 H 4.026080 4.597070 3.819133 0.000000 20 H 2.775841 4.835294 2.323427 1.811022 0.000000 21 H 4.207055 4.287753 2.198628 2.838522 2.283144 22 H 4.994693 3.724364 3.693241 2.295794 2.975623 23 H 4.672122 2.441912 3.098349 4.278741 4.042349 21 22 23 21 H 0.000000 22 H 1.807899 0.000000 23 H 2.500832 2.671031 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393109 1.328575 0.893922 2 6 0 -1.700582 1.163642 -0.449589 3 6 0 0.380282 0.645557 -1.071792 4 6 0 -0.940529 0.181469 1.570926 5 6 0 0.322114 -0.738657 -0.846516 6 6 0 -1.033946 -1.037079 0.906337 7 6 0 -2.446361 -0.064012 -0.879087 8 6 0 -2.183152 -1.286908 0.002564 9 6 0 1.538498 1.128934 -0.243972 10 8 0 2.344327 0.022446 0.096198 11 6 0 1.598166 -1.141454 -0.192397 12 8 0 2.066293 -2.203833 0.184090 13 8 0 1.865214 2.209413 0.218472 14 1 0 -1.362507 2.313101 1.377846 15 1 0 -1.930476 2.051870 -1.059631 16 1 0 0.186513 1.188753 -1.998213 17 1 0 -0.487914 0.258980 2.567799 18 1 0 -0.133361 -1.389257 -1.598580 19 1 0 -3.541349 0.171854 -0.867604 20 1 0 -2.156690 -0.298133 -1.936075 21 1 0 -1.954250 -2.171069 -0.646163 22 1 0 -3.095097 -1.533610 0.603082 23 1 0 -0.579824 -1.897102 1.425082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567848 0.8026910 0.6215805 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.0994397409 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.271402933468E-01 A.U. after 15 cycles Convg = 0.5390D-08 -V/T = 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.56D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.93D-03 Max=1.24D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.70D-03 Max=4.99D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.54D-04 Max=6.14D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.06D-04 Max=1.47D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.75D-05 Max=4.83D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.35D-06 Max=1.12D-04 LinEq1: Iter= 8 NonCon= 61 RMS=1.22D-06 Max=1.44D-05 LinEq1: Iter= 9 NonCon= 16 RMS=2.56D-07 Max=2.26D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.29D-08 Max=3.84D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.11D-09 Max=6.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010997298 -0.003807245 -0.007100980 2 6 -0.020471574 -0.001329374 0.007458925 3 6 0.002925427 -0.004633584 -0.001367104 4 6 -0.009289645 0.004417288 0.001898921 5 6 0.016531459 0.014957445 0.001908219 6 6 -0.001722046 -0.017054078 -0.002735353 7 6 0.012298639 -0.000105078 -0.002944292 8 6 0.009155509 0.011014706 0.007239568 9 6 -0.006254838 -0.001910129 0.004574052 10 8 -0.004222933 -0.001441332 -0.000151874 11 6 -0.011958913 -0.011381240 0.001038781 12 8 0.003146988 0.003035730 0.002184723 13 8 0.004418593 0.003581161 -0.001645213 14 1 0.004121445 0.000992397 0.001656713 15 1 0.006697447 0.002015404 0.000856462 16 1 -0.009925410 0.000518403 0.000834805 17 1 0.003588153 0.000026537 0.000630881 18 1 -0.007554847 -0.007325700 -0.007379433 19 1 -0.001265284 0.000311683 0.001464202 20 1 -0.001344772 0.002353656 -0.000821191 21 1 -0.002629672 0.001079680 -0.002604642 22 1 -0.000977326 -0.002028891 0.000074514 23 1 0.003736301 0.006712561 -0.005070686 ------------------------------------------------------------------- Cartesian Forces: Max 0.020471574 RMS 0.006487621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006895937 RMS 0.002412597 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06742 0.00259 0.00401 0.00765 0.00808 Eigenvalues --- 0.01074 0.01145 0.01302 0.01794 0.01855 Eigenvalues --- 0.01975 0.02411 0.02585 0.02903 0.03102 Eigenvalues --- 0.03227 0.03288 0.03481 0.03717 0.03847 Eigenvalues --- 0.03926 0.03978 0.04485 0.04623 0.04701 Eigenvalues --- 0.05034 0.06745 0.07085 0.07368 0.07797 Eigenvalues --- 0.08670 0.09947 0.10830 0.11161 0.11587 Eigenvalues --- 0.13017 0.14628 0.16366 0.17259 0.24489 Eigenvalues --- 0.30729 0.32184 0.32202 0.32326 0.32447 Eigenvalues --- 0.34197 0.35285 0.35415 0.35677 0.36558 Eigenvalues --- 0.36777 0.37545 0.37962 0.38531 0.39495 Eigenvalues --- 0.40893 0.44451 0.48194 0.54081 0.61982 Eigenvalues --- 0.66846 1.17114 1.180821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 R7 R2 1 0.58068 0.56997 0.15635 -0.13380 0.12880 D35 R10 R1 D42 D48 1 0.12748 -0.12501 -0.11676 -0.11430 0.11386 RFO step: Lambda0=6.924145516D-06 Lambda=-1.82890530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.03924038 RMS(Int)= 0.00058454 Iteration 2 RMS(Cart)= 0.00070908 RMS(Int)= 0.00021550 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62309 0.00154 0.00000 0.00172 0.00182 2.62491 R2 2.65842 -0.00124 0.00000 -0.00485 -0.00475 2.65367 R3 2.07389 0.00084 0.00000 0.00178 0.00178 2.07567 R4 4.21944 -0.00690 0.00000 -0.04506 -0.04523 4.17421 R5 2.83320 -0.00143 0.00000 -0.00431 -0.00443 2.82877 R6 2.08209 0.00122 0.00000 0.00025 0.00025 2.08234 R7 2.65248 0.00162 0.00000 0.00149 0.00139 2.65387 R8 2.84114 -0.00230 0.00000 -0.00466 -0.00487 2.83627 R9 2.06220 0.00097 0.00000 0.00178 0.00178 2.06398 R10 2.62887 0.00092 0.00000 0.00015 0.00012 2.62899 R11 2.07407 0.00085 0.00000 0.00204 0.00204 2.07612 R12 4.22574 -0.00647 0.00000 -0.02444 -0.02444 4.20130 R13 2.81463 -0.00324 0.00000 -0.00529 -0.00512 2.80951 R14 2.06693 0.00110 0.00000 -0.00127 -0.00127 2.06566 R15 2.80285 0.00348 0.00000 0.00456 0.00472 2.80757 R16 2.08296 0.00137 0.00000 0.00001 0.00001 2.08297 R17 2.89200 0.00014 0.00000 -0.00361 -0.00356 2.88844 R18 2.11680 0.00158 0.00000 0.00341 0.00341 2.12021 R19 2.11780 0.00165 0.00000 0.00199 0.00199 2.11979 R20 2.11699 0.00181 0.00000 0.00135 0.00135 2.11834 R21 2.11542 0.00162 0.00000 0.00381 0.00381 2.11923 R22 2.66538 -0.00129 0.00000 -0.00158 -0.00164 2.66374 R23 2.30518 -0.00210 0.00000 -0.00019 -0.00019 2.30499 R24 2.66894 -0.00088 0.00000 0.00003 0.00023 2.66917 R25 2.30634 -0.00207 0.00000 -0.00019 -0.00019 2.30615 A1 2.02658 0.00110 0.00000 0.00910 0.00903 2.03562 A2 2.14071 -0.00158 0.00000 -0.00904 -0.00899 2.13172 A3 2.10637 0.00054 0.00000 -0.00025 -0.00024 2.10613 A4 1.66177 -0.00336 0.00000 -0.01680 -0.01678 1.64500 A5 2.07688 0.00154 0.00000 0.00844 0.00797 2.08485 A6 2.07868 0.00164 0.00000 0.01196 0.01149 2.09017 A7 1.76578 -0.00204 0.00000 -0.01695 -0.01707 1.74871 A8 1.80002 -0.00102 0.00000 -0.01654 -0.01623 1.78379 A9 1.97982 0.00050 0.00000 0.00805 0.00760 1.98742 A10 1.71679 0.00240 0.00000 0.02635 0.02637 1.74317 A11 2.08277 -0.00241 0.00000 -0.03801 -0.03820 2.04458 A12 1.52637 -0.00266 0.00000 -0.01062 -0.01034 1.51604 A13 1.83446 0.00038 0.00000 0.00529 0.00558 1.84004 A14 2.23925 -0.00067 0.00000 -0.00684 -0.00686 2.23239 A15 2.03106 0.00177 0.00000 0.01219 0.01180 2.04286 A16 2.05188 0.00176 0.00000 0.00770 0.00741 2.05929 A17 2.10852 -0.00094 0.00000 -0.00394 -0.00399 2.10453 A18 2.12170 -0.00095 0.00000 -0.00505 -0.00511 2.11659 A19 1.85724 -0.00022 0.00000 0.00109 0.00079 1.85804 A20 1.87725 0.00064 0.00000 0.00244 0.00182 1.87906 A21 2.08690 0.00259 0.00000 0.02614 0.02588 2.11278 A22 1.71045 -0.00461 0.00000 -0.03221 -0.03172 1.67873 A23 1.77937 -0.00270 0.00000 -0.03381 -0.03362 1.74575 A24 2.09194 0.00189 0.00000 0.01630 0.01490 2.10684 A25 1.78939 -0.00117 0.00000 -0.01153 -0.01169 1.77770 A26 2.08366 -0.00126 0.00000 -0.00349 -0.00368 2.07998 A27 2.01634 0.00273 0.00000 0.01954 0.01945 2.03579 A28 1.58550 -0.00264 0.00000 -0.00462 -0.00462 1.58088 A29 1.79588 -0.00118 0.00000 -0.01781 -0.01763 1.77825 A30 2.06527 0.00096 0.00000 0.00043 0.00017 2.06543 A31 1.98638 0.00053 0.00000 0.00369 0.00354 1.98993 A32 1.88693 -0.00179 0.00000 -0.00537 -0.00529 1.88164 A33 1.88881 0.00148 0.00000 0.00585 0.00585 1.89465 A34 1.90760 0.00064 0.00000 -0.00100 -0.00093 1.90667 A35 1.90918 -0.00045 0.00000 0.00120 0.00118 1.91037 A36 1.88212 -0.00048 0.00000 -0.00487 -0.00488 1.87724 A37 1.92805 0.00144 0.00000 0.00928 0.00935 1.93741 A38 1.90443 0.00146 0.00000 0.00870 0.00863 1.91306 A39 1.91925 -0.00210 0.00000 -0.01181 -0.01185 1.90740 A40 1.90943 -0.00017 0.00000 0.00251 0.00230 1.91174 A41 1.92308 -0.00024 0.00000 -0.00300 -0.00294 1.92013 A42 1.87882 -0.00042 0.00000 -0.00589 -0.00585 1.87297 A43 1.89727 -0.00107 0.00000 0.00071 0.00030 1.89757 A44 2.34597 0.00268 0.00000 0.00351 0.00369 2.34966 A45 2.03802 -0.00160 0.00000 -0.00369 -0.00352 2.03450 A46 1.87064 0.00200 0.00000 0.00444 0.00432 1.87496 A47 1.89600 -0.00111 0.00000 -0.00091 -0.00081 1.89519 A48 2.34549 0.00292 0.00000 0.00639 0.00630 2.35178 A49 2.03943 -0.00169 0.00000 -0.00455 -0.00465 2.03478 D1 -1.11338 -0.00167 0.00000 -0.01888 -0.01859 -1.13198 D2 0.73392 -0.00569 0.00000 -0.04671 -0.04678 0.68714 D3 -3.00137 0.00115 0.00000 0.00762 0.00785 -2.99352 D4 1.88110 -0.00110 0.00000 -0.02026 -0.02006 1.86104 D5 -2.55478 -0.00512 0.00000 -0.04809 -0.04825 -2.60303 D6 -0.00689 0.00171 0.00000 0.00623 0.00638 -0.00051 D7 -0.16617 0.00348 0.00000 0.03128 0.03133 -0.13484 D8 2.92632 0.00037 0.00000 0.00157 0.00154 2.92786 D9 3.11942 0.00313 0.00000 0.03345 0.03359 -3.13018 D10 -0.07127 0.00001 0.00000 0.00374 0.00379 -0.06748 D11 1.52795 -0.00112 0.00000 -0.02887 -0.02901 1.49894 D12 -0.43783 -0.00225 0.00000 -0.03797 -0.03758 -0.47541 D13 -2.51503 -0.00206 0.00000 -0.03584 -0.03602 -2.55105 D14 -0.58291 -0.00131 0.00000 -0.02908 -0.02919 -0.61209 D15 -2.54869 -0.00244 0.00000 -0.03819 -0.03776 -2.58644 D16 1.65730 -0.00225 0.00000 -0.03605 -0.03620 1.62110 D17 -2.63436 -0.00076 0.00000 -0.02590 -0.02603 -2.66040 D18 1.68304 -0.00188 0.00000 -0.03500 -0.03460 1.64844 D19 -0.39416 -0.00169 0.00000 -0.03287 -0.03304 -0.42720 D20 -0.51486 0.00402 0.00000 0.02928 0.02938 -0.48548 D21 1.60795 0.00390 0.00000 0.02657 0.02670 1.63466 D22 -2.64104 0.00317 0.00000 0.02107 0.02121 -2.61983 D23 1.27297 -0.00072 0.00000 0.00169 0.00151 1.27448 D24 -2.88740 -0.00084 0.00000 -0.00102 -0.00117 -2.88857 D25 -0.85321 -0.00157 0.00000 -0.00652 -0.00665 -0.85987 D26 -3.09459 -0.00279 0.00000 -0.02339 -0.02345 -3.11804 D27 -0.97177 -0.00291 0.00000 -0.02610 -0.02613 -0.99790 D28 1.06242 -0.00365 0.00000 -0.03160 -0.03162 1.03080 D29 -0.58024 -0.00046 0.00000 0.02657 0.02700 -0.55324 D30 -2.39898 0.00453 0.00000 0.06118 0.06137 -2.33760 D31 1.41884 -0.00260 0.00000 -0.00094 -0.00094 1.41790 D32 1.57602 -0.00196 0.00000 -0.00207 -0.00167 1.57435 D33 -0.24272 0.00304 0.00000 0.03254 0.03270 -0.21002 D34 -2.70809 -0.00410 0.00000 -0.02958 -0.02961 -2.73770 D35 -2.21000 0.00117 0.00000 0.02051 0.02077 -2.18923 D36 2.25445 0.00617 0.00000 0.05512 0.05514 2.30959 D37 -0.21092 -0.00097 0.00000 -0.00700 -0.00717 -0.21809 D38 2.20631 -0.00070 0.00000 -0.01865 -0.01892 2.18739 D39 -0.86396 -0.00069 0.00000 -0.02812 -0.02826 -0.89221 D40 0.30498 -0.00280 0.00000 -0.03685 -0.03683 0.26815 D41 -2.76528 -0.00279 0.00000 -0.04632 -0.04617 -2.81145 D42 -2.28247 -0.00450 0.00000 -0.04836 -0.04860 -2.33107 D43 0.93045 -0.00449 0.00000 -0.05783 -0.05793 0.87251 D44 1.10160 -0.00203 0.00000 -0.00878 -0.00879 1.09281 D45 -0.61206 0.00219 0.00000 0.00469 0.00472 -0.60734 D46 3.04007 -0.00298 0.00000 -0.02855 -0.02875 3.01133 D47 -1.99050 0.00111 0.00000 0.02113 0.02118 -1.96931 D48 2.57903 0.00533 0.00000 0.03460 0.03470 2.61373 D49 -0.05202 0.00015 0.00000 0.00136 0.00123 -0.05079 D50 -0.42995 -0.00039 0.00000 -0.03593 -0.03574 -0.46569 D51 1.67133 -0.00257 0.00000 -0.04246 -0.04236 1.62897 D52 -2.52866 -0.00246 0.00000 -0.04586 -0.04581 -2.57447 D53 1.50803 -0.00147 0.00000 -0.04492 -0.04511 1.46292 D54 -2.67388 -0.00364 0.00000 -0.05146 -0.05173 -2.72560 D55 -0.59069 -0.00354 0.00000 -0.05486 -0.05517 -0.64586 D56 -2.62957 -0.00185 0.00000 -0.04889 -0.04845 -2.67803 D57 -0.52829 -0.00403 0.00000 -0.05543 -0.05508 -0.58337 D58 1.55490 -0.00393 0.00000 -0.05883 -0.05852 1.49638 D59 0.10798 -0.00291 0.00000 -0.01958 -0.01972 0.08826 D60 -3.11088 -0.00104 0.00000 -0.00407 -0.00416 -3.11505 D61 -1.81372 -0.00105 0.00000 -0.00889 -0.00890 -1.82262 D62 1.25061 0.00082 0.00000 0.00662 0.00665 1.25726 D63 2.57104 0.00456 0.00000 0.04725 0.04740 2.61844 D64 -0.64783 0.00644 0.00000 0.06276 0.06296 -0.58487 D65 0.77226 -0.00379 0.00000 -0.02067 -0.02065 0.75162 D66 2.87205 -0.00218 0.00000 -0.00630 -0.00626 2.86579 D67 -1.35412 -0.00305 0.00000 -0.01518 -0.01519 -1.36931 D68 -1.05864 -0.00068 0.00000 -0.00402 -0.00385 -1.06249 D69 1.04114 0.00093 0.00000 0.01036 0.01054 1.05168 D70 3.09816 0.00007 0.00000 0.00148 0.00161 3.09977 D71 -2.89403 0.00201 0.00000 0.01895 0.01893 -2.87510 D72 -0.79424 0.00362 0.00000 0.03333 0.03332 -0.76093 D73 1.26278 0.00276 0.00000 0.02445 0.02439 1.28716 D74 -0.20548 0.00015 0.00000 0.00143 0.00149 -0.20399 D75 -2.30226 -0.00244 0.00000 -0.01672 -0.01668 -2.31894 D76 1.91865 -0.00169 0.00000 -0.00925 -0.00918 1.90946 D77 -2.31678 0.00162 0.00000 0.00656 0.00658 -2.31020 D78 1.86962 -0.00097 0.00000 -0.01159 -0.01159 1.85803 D79 -0.19266 -0.00022 0.00000 -0.00412 -0.00410 -0.19675 D80 1.90938 0.00209 0.00000 0.01233 0.01234 1.92171 D81 -0.18741 -0.00050 0.00000 -0.00581 -0.00583 -0.19324 D82 -2.24968 0.00025 0.00000 0.00165 0.00166 -2.24802 D83 -0.23906 0.00068 0.00000 0.02462 0.02464 -0.21442 D84 2.84549 0.00086 0.00000 0.03250 0.03237 2.87786 D85 0.08659 0.00126 0.00000 -0.00397 -0.00387 0.08272 D86 -2.99313 -0.00047 0.00000 -0.01691 -0.01674 -3.00987 Item Value Threshold Converged? Maximum Force 0.006896 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.178605 0.001800 NO RMS Displacement 0.039288 0.001200 NO Predicted change in Energy=-6.963142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740570 -0.514018 1.365005 2 6 0 -1.823393 0.863040 1.202849 3 6 0 0.304979 1.092073 0.658049 4 6 0 -1.450190 -1.266844 0.215707 5 6 0 0.228524 0.843060 -0.721948 6 6 0 -1.431613 -0.607527 -1.009199 7 6 0 -2.472683 1.421890 -0.024698 8 6 0 -2.384734 0.507243 -1.246165 9 6 0 1.263312 0.069735 1.195717 10 8 0 1.975226 -0.494144 0.117677 11 6 0 1.325411 -0.097487 -1.072051 12 8 0 1.720208 -0.609870 -2.106887 13 8 0 1.498155 -0.385971 2.302501 14 1 0 -1.756401 -0.987688 2.355897 15 1 0 -1.908606 1.513831 2.087978 16 1 0 0.269847 2.056876 1.168780 17 1 0 -1.172658 -2.326721 0.297155 18 1 0 -0.079817 1.625767 -1.419921 19 1 0 -3.551422 1.615376 0.215496 20 1 0 -1.996513 2.409371 -0.262301 21 1 0 -2.053968 1.102122 -2.136840 22 1 0 -3.396379 0.085483 -1.483515 23 1 0 -1.078564 -1.187595 -1.877445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389044 0.000000 3 C 2.695104 2.208898 0.000000 4 C 1.404262 2.377001 2.973344 0.000000 5 C 3.174013 2.813468 1.404366 2.854640 0.000000 6 C 2.396048 2.684999 2.946882 1.391201 2.223234 7 C 2.492991 1.496918 2.879294 2.886620 2.849161 8 C 2.876826 2.537590 3.347031 2.481497 2.686391 9 C 3.064756 3.187025 1.500888 3.179616 2.312197 10 O 3.919612 4.177206 2.365969 3.512856 2.354581 11 C 3.938652 4.001593 2.334434 3.275619 1.486729 12 O 4.903081 5.067635 3.541801 3.984656 2.500837 13 O 3.374112 3.715097 2.512470 3.717982 3.502823 14 H 1.098399 2.181559 3.384876 2.179932 4.094471 15 H 2.159421 1.101927 2.668808 3.383444 3.593458 16 H 3.269522 2.409991 1.092211 3.861863 2.247200 17 H 2.179156 3.379099 3.741899 1.098634 3.612394 18 H 3.884918 3.240483 2.179646 3.594495 1.093101 19 H 3.022395 2.127665 3.916826 3.566842 3.970297 20 H 3.355567 2.137235 2.806988 3.747201 2.759600 21 H 3.869501 3.356165 3.657340 3.392790 2.697926 22 H 3.348906 3.208649 4.393128 2.916126 3.780718 23 H 3.377194 3.774663 3.679648 2.127363 2.677165 6 7 8 9 10 6 C 0.000000 7 C 2.484271 0.000000 8 C 1.485700 1.528494 0.000000 9 C 3.547247 4.156368 4.411626 0.000000 10 O 3.590162 4.845137 4.676761 1.409593 0.000000 11 C 2.804510 4.222674 3.763136 2.274773 1.412462 12 O 3.337499 5.103322 4.340430 3.402618 2.242122 13 O 4.427188 4.944874 5.335512 1.219750 2.238919 14 H 3.402041 3.462132 3.950249 3.403356 4.379299 15 H 3.784203 2.188616 3.515171 3.597583 4.795644 16 H 3.838959 3.057625 3.908979 2.221808 3.243584 17 H 2.174683 3.980670 3.447074 3.533322 3.646879 18 H 2.642659 2.777412 2.567864 3.326679 3.328878 19 H 3.306775 1.121965 2.173837 5.150874 5.916373 20 H 3.158899 1.121745 2.176417 4.269212 4.934520 21 H 2.140513 2.176859 1.120977 4.814157 4.885214 22 H 2.136713 2.183425 1.121446 5.375058 5.635062 23 H 1.102258 3.490795 2.230935 4.063199 3.713088 11 12 13 14 15 11 C 0.000000 12 O 1.220364 0.000000 13 O 3.391263 4.420650 0.000000 14 H 4.694768 5.669744 3.310144 0.000000 15 H 4.800103 5.939300 3.906570 2.520425 0.000000 16 H 3.282807 4.465991 2.959995 3.845036 2.426000 17 H 3.617258 4.134691 3.862793 2.524318 4.300989 18 H 2.250619 2.951285 4.515917 4.888546 3.957569 19 H 5.326835 6.175375 5.818866 3.818292 2.493060 20 H 4.239718 5.131503 5.157989 4.295652 2.516651 21 H 3.740727 4.144420 5.877053 4.963923 4.247319 22 H 4.743214 5.201112 6.205856 4.310720 4.124222 23 H 2.759726 2.866973 4.975342 4.291924 4.869420 16 17 18 19 20 16 H 0.000000 17 H 4.696432 0.000000 18 H 2.647544 4.445763 0.000000 19 H 3.963050 4.604922 3.837542 0.000000 20 H 2.703448 4.839658 2.372307 1.810099 0.000000 21 H 4.151963 4.296277 2.164590 2.835362 2.286066 22 H 4.935815 3.732887 3.657335 2.291560 2.975137 23 H 4.650192 2.456694 3.020236 4.283931 4.048392 21 22 23 21 H 0.000000 22 H 1.806226 0.000000 23 H 2.502299 2.673607 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298777 1.296232 0.955685 2 6 0 -1.669083 1.205543 -0.380014 3 6 0 0.353686 0.651713 -1.073489 4 6 0 -0.882029 0.107072 1.575502 5 6 0 0.302314 -0.738369 -0.880416 6 6 0 -1.025916 -1.082645 0.868884 7 6 0 -2.445323 0.014792 -0.849405 8 6 0 -2.194423 -1.252669 -0.032774 9 6 0 1.514264 1.126704 -0.248803 10 8 0 2.305488 0.014111 0.101986 11 6 0 1.563195 -1.147159 -0.207043 12 8 0 2.034476 -2.210773 0.161614 13 8 0 1.861283 2.206313 0.200432 14 1 0 -1.195560 2.261717 1.469168 15 1 0 -1.869412 2.123605 -0.955578 16 1 0 0.129441 1.211436 -1.984175 17 1 0 -0.388826 0.131415 2.556907 18 1 0 -0.176107 -1.392261 -1.614180 19 1 0 -3.535564 0.275440 -0.802052 20 1 0 -2.189586 -0.176802 -1.924673 21 1 0 -2.012755 -2.115055 -0.725505 22 1 0 -3.101075 -1.501051 0.578724 23 1 0 -0.577988 -1.982934 1.320342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562121 0.8206042 0.6316204 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5577856117 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.340962954028E-01 A.U. after 15 cycles Convg = 0.3638D-08 -V/T = 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.57D-01 Max=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.42D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.57D-03 Max=4.81D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.39D-04 Max=5.96D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.03D-04 Max=1.44D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.65D-05 Max=4.79D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.19D-06 Max=1.14D-04 LinEq1: Iter= 8 NonCon= 61 RMS=1.20D-06 Max=1.41D-05 LinEq1: Iter= 9 NonCon= 15 RMS=2.52D-07 Max=2.59D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.26D-08 Max=3.83D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007452509 -0.002298082 -0.005330239 2 6 -0.014983045 -0.002000534 0.005534979 3 6 0.001928391 -0.001633274 -0.000842503 4 6 -0.006631750 0.002001781 0.000916979 5 6 0.013446123 0.011144358 0.001370620 6 6 -0.002067171 -0.011457203 -0.001751149 7 6 0.008790897 0.000633597 -0.002168509 8 6 0.006542872 0.007376092 0.005480737 9 6 -0.004770076 -0.001626706 0.003129970 10 8 -0.003384989 -0.001936242 -0.000099283 11 6 -0.008704352 -0.008383118 0.001681007 12 8 0.002485664 0.002351251 0.001167525 13 8 0.003819202 0.003171585 -0.000817483 14 1 0.003372928 0.000791734 0.001008173 15 1 0.005067887 0.000925524 0.000745479 16 1 -0.007679712 0.000338777 0.000182634 17 1 0.002576792 0.000157867 0.000453519 18 1 -0.005116889 -0.006116441 -0.005630916 19 1 -0.000782146 0.000252246 0.000826821 20 1 -0.001038230 0.001516835 -0.000424287 21 1 -0.002129026 0.000513598 -0.001796663 22 1 -0.000594937 -0.001329954 0.000163783 23 1 0.002399058 0.005606307 -0.003801192 ------------------------------------------------------------------- Cartesian Forces: Max 0.014983045 RMS 0.004762795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004889375 RMS 0.001757329 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06640 0.00263 0.00393 0.00773 0.00858 Eigenvalues --- 0.01094 0.01156 0.01301 0.01811 0.01841 Eigenvalues --- 0.02080 0.02367 0.02557 0.02965 0.03154 Eigenvalues --- 0.03408 0.03436 0.03574 0.03711 0.03843 Eigenvalues --- 0.03914 0.04067 0.04538 0.04739 0.04863 Eigenvalues --- 0.05117 0.07003 0.07261 0.07476 0.07856 Eigenvalues --- 0.08698 0.10038 0.10915 0.11195 0.11673 Eigenvalues --- 0.13131 0.14653 0.16470 0.17256 0.24724 Eigenvalues --- 0.30757 0.31991 0.32113 0.32164 0.32785 Eigenvalues --- 0.34362 0.35285 0.35357 0.35590 0.36442 Eigenvalues --- 0.36896 0.37634 0.38175 0.38754 0.39685 Eigenvalues --- 0.40873 0.44346 0.48618 0.54144 0.61805 Eigenvalues --- 0.66935 1.17301 1.182851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 R7 R2 1 0.58021 0.55831 0.16201 -0.13580 0.12833 D35 R10 D42 R1 D48 1 0.12708 -0.12487 -0.11995 -0.11932 0.11553 RFO step: Lambda0=1.576178715D-06 Lambda=-1.32636427D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03915664 RMS(Int)= 0.00058414 Iteration 2 RMS(Cart)= 0.00073556 RMS(Int)= 0.00019517 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00019517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62491 0.00099 0.00000 0.00211 0.00223 2.62714 R2 2.65367 -0.00079 0.00000 -0.00389 -0.00379 2.64988 R3 2.07567 0.00052 0.00000 0.00129 0.00129 2.07697 R4 4.17421 -0.00461 0.00000 -0.03870 -0.03884 4.13537 R5 2.82877 -0.00077 0.00000 -0.00283 -0.00294 2.82582 R6 2.08234 0.00075 0.00000 0.00019 0.00019 2.08253 R7 2.65387 0.00108 0.00000 0.00189 0.00171 2.65558 R8 2.83627 -0.00132 0.00000 -0.00319 -0.00340 2.83287 R9 2.06398 0.00063 0.00000 0.00138 0.00138 2.06536 R10 2.62899 0.00061 0.00000 0.00062 0.00058 2.62957 R11 2.07612 0.00053 0.00000 0.00137 0.00137 2.07749 R12 4.20130 -0.00395 0.00000 -0.01761 -0.01764 4.18367 R13 2.80951 -0.00182 0.00000 -0.00310 -0.00297 2.80654 R14 2.06566 0.00066 0.00000 -0.00115 -0.00115 2.06451 R15 2.80757 0.00213 0.00000 0.00287 0.00303 2.81060 R16 2.08297 0.00081 0.00000 -0.00007 -0.00007 2.08290 R17 2.88844 0.00004 0.00000 -0.00302 -0.00296 2.88547 R18 2.12021 0.00097 0.00000 0.00231 0.00231 2.12252 R19 2.11979 0.00098 0.00000 0.00117 0.00117 2.12096 R20 2.11834 0.00107 0.00000 0.00070 0.00070 2.11904 R21 2.11923 0.00100 0.00000 0.00280 0.00280 2.12203 R22 2.66374 -0.00072 0.00000 -0.00160 -0.00159 2.66215 R23 2.30499 -0.00119 0.00000 0.00013 0.00013 2.30512 R24 2.66917 -0.00049 0.00000 -0.00026 -0.00003 2.66913 R25 2.30615 -0.00117 0.00000 0.00009 0.00009 2.30624 A1 2.03562 0.00077 0.00000 0.00716 0.00712 2.04274 A2 2.13172 -0.00106 0.00000 -0.00713 -0.00710 2.12462 A3 2.10613 0.00032 0.00000 -0.00044 -0.00045 2.10568 A4 1.64500 -0.00221 0.00000 -0.00824 -0.00827 1.63672 A5 2.08485 0.00095 0.00000 0.00639 0.00614 2.09099 A6 2.09017 0.00104 0.00000 0.00730 0.00702 2.09719 A7 1.74871 -0.00148 0.00000 -0.01554 -0.01574 1.73297 A8 1.78379 -0.00086 0.00000 -0.01516 -0.01485 1.76894 A9 1.98742 0.00037 0.00000 0.00624 0.00595 1.99337 A10 1.74317 0.00188 0.00000 0.02544 0.02528 1.76845 A11 2.04458 -0.00208 0.00000 -0.03864 -0.03873 2.00585 A12 1.51604 -0.00168 0.00000 -0.00358 -0.00322 1.51281 A13 1.84004 0.00029 0.00000 0.00444 0.00470 1.84474 A14 2.23239 -0.00050 0.00000 -0.00654 -0.00658 2.22581 A15 2.04286 0.00120 0.00000 0.00917 0.00892 2.05177 A16 2.05929 0.00112 0.00000 0.00435 0.00411 2.06340 A17 2.10453 -0.00064 0.00000 -0.00256 -0.00258 2.10195 A18 2.11659 -0.00064 0.00000 -0.00350 -0.00351 2.11309 A19 1.85804 -0.00015 0.00000 0.00292 0.00243 1.86046 A20 1.87906 0.00033 0.00000 0.00101 0.00053 1.87959 A21 2.11278 0.00188 0.00000 0.02170 0.02164 2.13443 A22 1.67873 -0.00314 0.00000 -0.02101 -0.02039 1.65834 A23 1.74575 -0.00216 0.00000 -0.03370 -0.03359 1.71216 A24 2.10684 0.00116 0.00000 0.01035 0.00938 2.11622 A25 1.77770 -0.00091 0.00000 -0.01041 -0.01060 1.76710 A26 2.07998 -0.00083 0.00000 -0.00237 -0.00244 2.07754 A27 2.03579 0.00190 0.00000 0.01546 0.01539 2.05118 A28 1.58088 -0.00156 0.00000 0.00175 0.00171 1.58259 A29 1.77825 -0.00100 0.00000 -0.01664 -0.01641 1.76184 A30 2.06543 0.00049 0.00000 -0.00163 -0.00178 2.06366 A31 1.98993 0.00032 0.00000 0.00189 0.00175 1.99168 A32 1.88164 -0.00110 0.00000 -0.00266 -0.00260 1.87904 A33 1.89465 0.00098 0.00000 0.00411 0.00413 1.89878 A34 1.90667 0.00035 0.00000 -0.00138 -0.00128 1.90540 A35 1.91037 -0.00023 0.00000 0.00153 0.00149 1.91186 A36 1.87724 -0.00038 0.00000 -0.00390 -0.00391 1.87333 A37 1.93741 0.00102 0.00000 0.00728 0.00734 1.94474 A38 1.91306 0.00098 0.00000 0.00649 0.00644 1.91950 A39 1.90740 -0.00143 0.00000 -0.00888 -0.00891 1.89849 A40 1.91174 -0.00008 0.00000 0.00246 0.00228 1.91401 A41 1.92013 -0.00020 0.00000 -0.00291 -0.00282 1.91731 A42 1.87297 -0.00034 0.00000 -0.00485 -0.00481 1.86815 A43 1.89757 -0.00062 0.00000 0.00166 0.00121 1.89878 A44 2.34966 0.00161 0.00000 0.00105 0.00125 2.35091 A45 2.03450 -0.00098 0.00000 -0.00215 -0.00197 2.03254 A46 1.87496 0.00124 0.00000 0.00342 0.00330 1.87826 A47 1.89519 -0.00063 0.00000 0.00022 0.00024 1.89543 A48 2.35178 0.00179 0.00000 0.00347 0.00342 2.35521 A49 2.03478 -0.00109 0.00000 -0.00303 -0.00309 2.03169 D1 -1.13198 -0.00129 0.00000 -0.01568 -0.01533 -1.14731 D2 0.68714 -0.00415 0.00000 -0.03741 -0.03743 0.64971 D3 -2.99352 0.00083 0.00000 0.00546 0.00563 -2.98790 D4 1.86104 -0.00099 0.00000 -0.01876 -0.01851 1.84252 D5 -2.60303 -0.00384 0.00000 -0.04049 -0.04061 -2.64364 D6 -0.00051 0.00113 0.00000 0.00238 0.00245 0.00194 D7 -0.13484 0.00259 0.00000 0.02646 0.02650 -0.10834 D8 2.92786 0.00025 0.00000 0.00201 0.00195 2.92981 D9 -3.13018 0.00241 0.00000 0.03011 0.03026 -3.09992 D10 -0.06748 0.00008 0.00000 0.00567 0.00571 -0.06177 D11 1.49894 -0.00117 0.00000 -0.03728 -0.03750 1.46144 D12 -0.47541 -0.00187 0.00000 -0.04290 -0.04253 -0.51794 D13 -2.55105 -0.00185 0.00000 -0.04288 -0.04297 -2.59402 D14 -0.61209 -0.00131 0.00000 -0.03878 -0.03891 -0.65101 D15 -2.58644 -0.00200 0.00000 -0.04439 -0.04395 -2.63040 D16 1.62110 -0.00198 0.00000 -0.04438 -0.04438 1.57672 D17 -2.66040 -0.00094 0.00000 -0.03546 -0.03570 -2.69610 D18 1.64844 -0.00163 0.00000 -0.04108 -0.04074 1.60770 D19 -0.42720 -0.00162 0.00000 -0.04106 -0.04117 -0.46837 D20 -0.48548 0.00286 0.00000 0.02306 0.02309 -0.46239 D21 1.63466 0.00273 0.00000 0.02061 0.02073 1.65539 D22 -2.61983 0.00221 0.00000 0.01676 0.01689 -2.60293 D23 1.27448 -0.00039 0.00000 0.00568 0.00542 1.27990 D24 -2.88857 -0.00052 0.00000 0.00324 0.00306 -2.88551 D25 -0.85987 -0.00103 0.00000 -0.00062 -0.00078 -0.86065 D26 -3.11804 -0.00202 0.00000 -0.01773 -0.01785 -3.13589 D27 -0.99790 -0.00215 0.00000 -0.02018 -0.02021 -1.01811 D28 1.03080 -0.00267 0.00000 -0.02403 -0.02405 1.00675 D29 -0.55324 0.00032 0.00000 0.03834 0.03885 -0.51439 D30 -2.33760 0.00375 0.00000 0.06021 0.06040 -2.27720 D31 1.41790 -0.00152 0.00000 0.00924 0.00923 1.42713 D32 1.57435 -0.00105 0.00000 0.00839 0.00883 1.58318 D33 -0.21002 0.00238 0.00000 0.03027 0.03038 -0.17963 D34 -2.73770 -0.00289 0.00000 -0.02071 -0.02078 -2.75848 D35 -2.18923 0.00110 0.00000 0.02428 0.02465 -2.16458 D36 2.30959 0.00453 0.00000 0.04615 0.04620 2.35579 D37 -0.21809 -0.00074 0.00000 -0.00482 -0.00497 -0.22306 D38 2.18739 -0.00078 0.00000 -0.02241 -0.02279 2.16460 D39 -0.89221 -0.00093 0.00000 -0.03418 -0.03442 -0.92663 D40 0.26815 -0.00228 0.00000 -0.03782 -0.03782 0.23033 D41 -2.81145 -0.00243 0.00000 -0.04959 -0.04945 -2.86090 D42 -2.33107 -0.00348 0.00000 -0.04529 -0.04544 -2.37651 D43 0.87251 -0.00363 0.00000 -0.05706 -0.05706 0.81545 D44 1.09281 -0.00129 0.00000 -0.00355 -0.00368 1.08913 D45 -0.60734 0.00132 0.00000 0.00120 0.00122 -0.60612 D46 3.01133 -0.00225 0.00000 -0.02343 -0.02362 2.98770 D47 -1.96931 0.00106 0.00000 0.02102 0.02099 -1.94833 D48 2.61373 0.00367 0.00000 0.02578 0.02588 2.63961 D49 -0.05079 0.00010 0.00000 0.00114 0.00104 -0.04975 D50 -0.46569 -0.00089 0.00000 -0.04593 -0.04569 -0.51138 D51 1.62897 -0.00225 0.00000 -0.04932 -0.04917 1.57980 D52 -2.57447 -0.00226 0.00000 -0.05272 -0.05264 -2.62711 D53 1.46292 -0.00169 0.00000 -0.05166 -0.05180 1.41112 D54 -2.72560 -0.00305 0.00000 -0.05506 -0.05528 -2.78088 D55 -0.64586 -0.00305 0.00000 -0.05845 -0.05875 -0.70461 D56 -2.67803 -0.00188 0.00000 -0.05491 -0.05456 -2.73259 D57 -0.58337 -0.00324 0.00000 -0.05830 -0.05805 -0.64141 D58 1.49638 -0.00325 0.00000 -0.06170 -0.06151 1.43486 D59 0.08826 -0.00204 0.00000 -0.01401 -0.01416 0.07410 D60 -3.11505 -0.00067 0.00000 -0.00005 -0.00018 -3.11523 D61 -1.82262 -0.00078 0.00000 -0.00948 -0.00929 -1.83191 D62 1.25726 0.00060 0.00000 0.00448 0.00470 1.26196 D63 2.61844 0.00351 0.00000 0.04154 0.04156 2.66000 D64 -0.58487 0.00489 0.00000 0.05550 0.05555 -0.52932 D65 0.75162 -0.00254 0.00000 -0.01427 -0.01423 0.73739 D66 2.86579 -0.00133 0.00000 -0.00216 -0.00217 2.86362 D67 -1.36931 -0.00200 0.00000 -0.00943 -0.00948 -1.37879 D68 -1.06249 -0.00047 0.00000 -0.00291 -0.00262 -1.06511 D69 1.05168 0.00074 0.00000 0.00921 0.00943 1.06112 D70 3.09977 0.00007 0.00000 0.00193 0.00213 3.10190 D71 -2.87510 0.00147 0.00000 0.01541 0.01544 -2.85966 D72 -0.76093 0.00268 0.00000 0.02752 0.02750 -0.73342 D73 1.28716 0.00201 0.00000 0.02025 0.02019 1.30736 D74 -0.20399 0.00013 0.00000 0.00101 0.00105 -0.20294 D75 -2.31894 -0.00171 0.00000 -0.01346 -0.01340 -2.33234 D76 1.90946 -0.00113 0.00000 -0.00731 -0.00723 1.90223 D77 -2.31020 0.00106 0.00000 0.00416 0.00414 -2.30606 D78 1.85803 -0.00078 0.00000 -0.01031 -0.01031 1.84772 D79 -0.19675 -0.00020 0.00000 -0.00416 -0.00414 -0.20089 D80 1.92171 0.00144 0.00000 0.00878 0.00874 1.93046 D81 -0.19324 -0.00039 0.00000 -0.00569 -0.00571 -0.19895 D82 -2.24802 0.00019 0.00000 0.00046 0.00046 -2.24756 D83 -0.21442 0.00085 0.00000 0.02922 0.02921 -0.18521 D84 2.87786 0.00107 0.00000 0.03869 0.03854 2.91640 D85 0.08272 0.00066 0.00000 -0.01018 -0.01005 0.07267 D86 -3.00987 -0.00055 0.00000 -0.02150 -0.02134 -3.03121 Item Value Threshold Converged? Maximum Force 0.004889 0.000450 NO RMS Force 0.001757 0.000300 NO Maximum Displacement 0.158683 0.001800 NO RMS Displacement 0.039172 0.001200 NO Predicted change in Energy=-5.007659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699677 -0.530799 1.346288 2 6 0 -1.812941 0.848051 1.209658 3 6 0 0.283760 1.109191 0.640008 4 6 0 -1.433383 -1.266955 0.182895 5 6 0 0.231648 0.835464 -0.737362 6 6 0 -1.431918 -0.594602 -1.035395 7 6 0 -2.466839 1.423282 -0.005919 8 6 0 -2.384395 0.529071 -1.240866 9 6 0 1.226494 0.097685 1.219123 10 8 0 1.924280 -0.527024 0.166788 11 6 0 1.303213 -0.146289 -1.043301 12 8 0 1.707405 -0.693551 -2.056481 13 8 0 1.467126 -0.304900 2.345168 14 1 0 -1.672430 -1.013584 2.333285 15 1 0 -1.876443 1.489644 2.103410 16 1 0 0.228387 2.085939 1.127269 17 1 0 -1.137066 -2.323617 0.248148 18 1 0 -0.076468 1.584895 -1.470137 19 1 0 -3.546096 1.609221 0.243447 20 1 0 -1.999411 2.418509 -0.231172 21 1 0 -2.071589 1.139080 -2.128256 22 1 0 -3.398091 0.105667 -1.473494 23 1 0 -1.077418 -1.146377 -1.921266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390225 0.000000 3 C 2.668787 2.188345 0.000000 4 C 1.402256 2.381504 2.967087 0.000000 5 C 3.152505 2.823365 1.405273 2.835378 0.000000 6 C 2.397536 2.695680 2.941673 1.391507 2.213902 7 C 2.497086 1.495360 2.842828 2.888090 2.856986 8 C 2.878460 2.536410 3.315611 2.481376 2.681618 9 C 2.995603 3.130703 1.499088 3.164009 2.315571 10 O 3.811075 4.116459 2.364834 3.438264 2.353479 11 C 3.856855 3.971770 2.334319 3.201313 1.485156 12 O 4.818043 5.043515 3.542273 3.899762 2.501164 13 O 3.328278 3.657530 2.511489 3.743518 3.511243 14 H 1.099084 2.178983 3.346646 2.178421 4.058740 15 H 2.164872 1.102028 2.636810 3.388734 3.597497 16 H 3.257717 2.388760 1.092944 3.859433 2.245117 17 H 2.176382 3.382423 3.735836 1.099361 3.581117 18 H 3.878559 3.277130 2.192891 3.564657 1.092493 19 H 3.034009 2.125269 3.882666 3.569260 3.978950 20 H 3.358071 2.139416 2.772389 3.751598 2.782066 21 H 3.872890 3.360546 3.634811 3.396724 2.707706 22 H 3.352741 3.203614 4.362337 2.913382 3.774851 23 H 3.382758 3.784366 3.674305 2.137462 2.653860 6 7 8 9 10 6 C 0.000000 7 C 2.490530 0.000000 8 C 1.487304 1.526926 0.000000 9 C 3.553767 4.110796 4.390462 0.000000 10 O 3.565652 4.807852 4.654192 1.408749 0.000000 11 C 2.771640 4.213432 3.754144 2.276833 1.412444 12 O 3.302689 5.109804 4.347742 3.403955 2.240021 13 O 4.462801 4.897990 5.328167 1.219818 2.236888 14 H 3.403145 3.470055 3.957428 3.298490 4.226911 15 H 3.793913 2.191401 3.516375 3.513933 4.718363 16 H 3.823484 2.997911 3.854677 2.226614 3.259778 17 H 2.173456 3.983980 3.451205 3.520214 3.550522 18 H 2.603162 2.807832 2.548304 3.337907 3.338071 19 H 3.310895 1.123189 2.172432 5.100422 5.873197 20 H 3.169806 1.122365 2.176620 4.230372 4.922387 21 H 2.146900 2.177454 1.121347 4.813190 4.900010 22 H 2.132638 2.181082 1.122927 5.351358 5.605217 23 H 1.102222 3.493164 2.231201 4.088733 3.708606 11 12 13 14 15 11 C 0.000000 12 O 1.220410 0.000000 13 O 3.396137 4.425302 0.000000 14 H 4.583447 5.549393 3.218569 0.000000 15 H 4.763221 5.908891 3.802406 2.522025 0.000000 16 H 3.293853 4.477647 2.955311 3.830747 2.395564 17 H 3.516185 4.007424 3.905705 2.520040 4.304606 18 H 2.254486 2.952511 4.528859 4.874957 4.002401 19 H 5.315387 6.179944 5.763115 3.841504 2.502299 20 H 4.259704 5.172733 5.106013 4.296815 2.515588 21 H 3.770755 4.200534 5.883801 4.969773 4.250644 22 H 4.727664 5.200453 6.198474 4.326916 4.126142 23 H 2.727343 2.824637 5.038377 4.298009 4.876993 16 17 18 19 20 16 H 0.000000 17 H 4.699096 0.000000 18 H 2.662799 4.399299 0.000000 19 H 3.905781 4.612013 3.869791 0.000000 20 H 2.630409 4.843671 2.434678 1.808990 0.000000 21 H 4.096935 4.302429 2.147645 2.831992 2.289340 22 H 4.882293 3.738676 3.636111 2.287022 2.974712 23 H 4.631043 2.468968 2.943682 4.286453 4.051531 21 22 23 21 H 0.000000 22 H 1.804511 0.000000 23 H 2.500907 2.674628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212685 1.255371 1.018736 2 6 0 -1.630224 1.246094 -0.307273 3 6 0 0.333786 0.658241 -1.072744 4 6 0 -0.839120 0.024961 1.578078 5 6 0 0.287120 -0.736800 -0.910029 6 6 0 -1.034042 -1.127473 0.822966 7 6 0 -2.442739 0.101419 -0.822677 8 6 0 -2.216743 -1.210617 -0.075020 9 6 0 1.497571 1.123746 -0.250446 10 8 0 2.271936 0.004872 0.114321 11 6 0 1.534193 -1.152575 -0.218921 12 8 0 2.006963 -2.219286 0.138872 13 8 0 1.865790 2.203560 0.181262 14 1 0 -1.040591 2.194000 1.564030 15 1 0 -1.796304 2.195216 -0.842110 16 1 0 0.085878 1.232681 -1.968895 17 1 0 -0.316472 -0.011630 2.544563 18 1 0 -0.206843 -1.392325 -1.631020 19 1 0 -3.525538 0.389242 -0.743575 20 1 0 -2.213813 -0.042946 -1.911922 21 1 0 -2.081100 -2.045762 -0.810923 22 1 0 -3.121848 -1.459064 0.541441 23 1 0 -0.603580 -2.066781 1.206756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555967 0.8343245 0.6391476 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6559197680 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.390989339326E-01 A.U. after 15 cycles Convg = 0.3499D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.81D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.99D-03 Max=1.05D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.46D-03 Max=4.59D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.26D-04 Max=5.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.92D-05 Max=1.37D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.53D-05 Max=4.76D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.00D-06 Max=1.17D-04 LinEq1: Iter= 8 NonCon= 60 RMS=1.17D-06 Max=1.30D-05 LinEq1: Iter= 9 NonCon= 14 RMS=2.37D-07 Max=2.83D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.16D-08 Max=3.81D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004767001 -0.001373098 -0.003992994 2 6 -0.010500600 -0.002168407 0.003911261 3 6 0.001266964 0.000267030 -0.000542229 4 6 -0.004495447 0.000641634 0.000341440 5 6 0.010552838 0.007655404 0.000993986 6 6 -0.001996772 -0.007442267 -0.001123141 7 6 0.006048890 0.000987399 -0.001467126 8 6 0.004525306 0.004811139 0.004133967 9 6 -0.003548819 -0.001243919 0.002262633 10 8 -0.002785639 -0.002030335 -0.000036483 11 6 -0.006194471 -0.005999476 0.001851635 12 8 0.001921709 0.001793143 0.000625922 13 8 0.003230823 0.002719294 -0.000466153 14 1 0.002633819 0.000615307 0.000584131 15 1 0.003707043 0.000161845 0.000726232 16 1 -0.005899225 0.000260333 -0.000256961 17 1 0.001791917 0.000181547 0.000319718 18 1 -0.003246905 -0.004885950 -0.004233312 19 1 -0.000476112 0.000226724 0.000453607 20 1 -0.000734829 0.000956640 -0.000219309 21 1 -0.001623437 0.000215915 -0.001224221 22 1 -0.000363047 -0.000871002 0.000201056 23 1 0.001418993 0.004521098 -0.002843659 ------------------------------------------------------------------- Cartesian Forces: Max 0.010552838 RMS 0.003426334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003594051 RMS 0.001285284 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06614 0.00261 0.00381 0.00780 0.00891 Eigenvalues --- 0.01102 0.01163 0.01298 0.01819 0.01832 Eigenvalues --- 0.02179 0.02340 0.02537 0.03014 0.03179 Eigenvalues --- 0.03438 0.03529 0.03697 0.03728 0.03834 Eigenvalues --- 0.03911 0.04228 0.04605 0.04809 0.05017 Eigenvalues --- 0.05214 0.07070 0.07407 0.07615 0.07900 Eigenvalues --- 0.08713 0.10116 0.10975 0.11204 0.11728 Eigenvalues --- 0.13211 0.14656 0.16554 0.17260 0.24886 Eigenvalues --- 0.30774 0.31846 0.31973 0.32149 0.33009 Eigenvalues --- 0.34484 0.35276 0.35322 0.35545 0.36360 Eigenvalues --- 0.36963 0.37718 0.38379 0.38938 0.39816 Eigenvalues --- 0.40835 0.44303 0.48932 0.54108 0.61591 Eigenvalues --- 0.67013 1.17376 1.183671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 R7 R2 1 0.58241 0.54948 0.16485 -0.13794 0.12808 D35 R10 D42 R1 D48 1 0.12573 -0.12486 -0.12392 -0.12187 0.11565 RFO step: Lambda0=6.477825971D-06 Lambda=-9.78009327D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.03889648 RMS(Int)= 0.00058536 Iteration 2 RMS(Cart)= 0.00075457 RMS(Int)= 0.00019253 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62714 0.00060 0.00000 0.00182 0.00194 2.62908 R2 2.64988 -0.00050 0.00000 -0.00285 -0.00275 2.64712 R3 2.07697 0.00032 0.00000 0.00095 0.00095 2.07791 R4 4.13537 -0.00299 0.00000 -0.02948 -0.02959 4.10578 R5 2.82582 -0.00038 0.00000 -0.00195 -0.00205 2.82377 R6 2.08253 0.00047 0.00000 0.00022 0.00022 2.08275 R7 2.65558 0.00075 0.00000 0.00175 0.00153 2.65711 R8 2.83287 -0.00073 0.00000 -0.00243 -0.00262 2.83024 R9 2.06536 0.00042 0.00000 0.00099 0.00099 2.06636 R10 2.62957 0.00040 0.00000 0.00057 0.00053 2.63010 R11 2.07749 0.00033 0.00000 0.00090 0.00090 2.07839 R12 4.18367 -0.00233 0.00000 -0.01314 -0.01318 4.17049 R13 2.80654 -0.00099 0.00000 -0.00156 -0.00146 2.80508 R14 2.06451 0.00040 0.00000 -0.00085 -0.00085 2.06367 R15 2.81060 0.00128 0.00000 0.00179 0.00194 2.81254 R16 2.08290 0.00048 0.00000 -0.00010 -0.00010 2.08280 R17 2.88547 -0.00001 0.00000 -0.00244 -0.00238 2.88309 R18 2.12252 0.00060 0.00000 0.00153 0.00153 2.12405 R19 2.12096 0.00059 0.00000 0.00069 0.00069 2.12165 R20 2.11904 0.00063 0.00000 0.00035 0.00035 2.11939 R21 2.12203 0.00061 0.00000 0.00205 0.00205 2.12407 R22 2.66215 -0.00040 0.00000 -0.00130 -0.00127 2.66088 R23 2.30512 -0.00069 0.00000 0.00025 0.00025 2.30537 R24 2.66913 -0.00030 0.00000 -0.00058 -0.00035 2.66878 R25 2.30624 -0.00069 0.00000 0.00017 0.00017 2.30641 A1 2.04274 0.00053 0.00000 0.00568 0.00565 2.04839 A2 2.12462 -0.00070 0.00000 -0.00558 -0.00556 2.11906 A3 2.10568 0.00018 0.00000 -0.00062 -0.00063 2.10504 A4 1.63672 -0.00138 0.00000 -0.00157 -0.00165 1.63507 A5 2.09099 0.00059 0.00000 0.00502 0.00492 2.09591 A6 2.09719 0.00063 0.00000 0.00347 0.00332 2.10051 A7 1.73297 -0.00107 0.00000 -0.01490 -0.01515 1.71782 A8 1.76894 -0.00068 0.00000 -0.01259 -0.01228 1.75666 A9 1.99337 0.00028 0.00000 0.00511 0.00492 1.99830 A10 1.76845 0.00143 0.00000 0.02297 0.02262 1.79107 A11 2.00585 -0.00170 0.00000 -0.03713 -0.03711 1.96873 A12 1.51281 -0.00099 0.00000 0.00052 0.00094 1.51375 A13 1.84474 0.00019 0.00000 0.00380 0.00401 1.84875 A14 2.22581 -0.00035 0.00000 -0.00591 -0.00597 2.21985 A15 2.05177 0.00081 0.00000 0.00747 0.00730 2.05908 A16 2.06340 0.00069 0.00000 0.00204 0.00184 2.06524 A17 2.10195 -0.00043 0.00000 -0.00159 -0.00158 2.10037 A18 2.11309 -0.00041 0.00000 -0.00218 -0.00216 2.11093 A19 1.86046 -0.00010 0.00000 0.00464 0.00399 1.86445 A20 1.87959 0.00016 0.00000 0.00007 -0.00030 1.87929 A21 2.13443 0.00135 0.00000 0.01760 0.01768 2.15210 A22 1.65834 -0.00201 0.00000 -0.01080 -0.01013 1.64821 A23 1.71216 -0.00170 0.00000 -0.03294 -0.03284 1.67932 A24 2.11622 0.00067 0.00000 0.00577 0.00518 2.12140 A25 1.76710 -0.00068 0.00000 -0.00987 -0.01010 1.75700 A26 2.07754 -0.00054 0.00000 -0.00135 -0.00135 2.07619 A27 2.05118 0.00131 0.00000 0.01221 0.01215 2.06333 A28 1.58259 -0.00085 0.00000 0.00609 0.00601 1.58860 A29 1.76184 -0.00080 0.00000 -0.01477 -0.01448 1.74736 A30 2.06366 0.00023 0.00000 -0.00288 -0.00296 2.06070 A31 1.99168 0.00017 0.00000 0.00038 0.00026 1.99194 A32 1.87904 -0.00065 0.00000 -0.00080 -0.00076 1.87828 A33 1.89878 0.00064 0.00000 0.00304 0.00306 1.90184 A34 1.90540 0.00019 0.00000 -0.00120 -0.00107 1.90433 A35 1.91186 -0.00011 0.00000 0.00143 0.00136 1.91322 A36 1.87333 -0.00028 0.00000 -0.00312 -0.00314 1.87019 A37 1.94474 0.00073 0.00000 0.00607 0.00610 1.95084 A38 1.91950 0.00064 0.00000 0.00455 0.00452 1.92401 A39 1.89849 -0.00096 0.00000 -0.00683 -0.00685 1.89164 A40 1.91401 -0.00003 0.00000 0.00206 0.00189 1.91590 A41 1.91731 -0.00017 0.00000 -0.00275 -0.00263 1.91468 A42 1.86815 -0.00025 0.00000 -0.00357 -0.00356 1.86460 A43 1.89878 -0.00034 0.00000 0.00191 0.00147 1.90025 A44 2.35091 0.00096 0.00000 -0.00012 0.00008 2.35099 A45 2.03254 -0.00061 0.00000 -0.00134 -0.00115 2.03139 A46 1.87826 0.00076 0.00000 0.00256 0.00243 1.88069 A47 1.89543 -0.00034 0.00000 0.00083 0.00080 1.89623 A48 2.35521 0.00108 0.00000 0.00151 0.00150 2.35671 A49 2.03169 -0.00070 0.00000 -0.00190 -0.00192 2.02978 D1 -1.14731 -0.00095 0.00000 -0.01151 -0.01111 -1.15842 D2 0.64971 -0.00292 0.00000 -0.02889 -0.02888 0.62082 D3 -2.98790 0.00056 0.00000 0.00352 0.00364 -2.98425 D4 1.84252 -0.00081 0.00000 -0.01539 -0.01511 1.82742 D5 -2.64364 -0.00278 0.00000 -0.03276 -0.03288 -2.67652 D6 0.00194 0.00070 0.00000 -0.00036 -0.00035 0.00159 D7 -0.10834 0.00186 0.00000 0.02107 0.02109 -0.08725 D8 2.92981 0.00018 0.00000 0.00222 0.00212 2.93193 D9 -3.09992 0.00180 0.00000 0.02537 0.02552 -3.07441 D10 -0.06177 0.00012 0.00000 0.00651 0.00654 -0.05523 D11 1.46144 -0.00119 0.00000 -0.04412 -0.04434 1.41710 D12 -0.51794 -0.00155 0.00000 -0.04665 -0.04633 -0.56428 D13 -2.59402 -0.00164 0.00000 -0.04819 -0.04821 -2.64223 D14 -0.65101 -0.00129 0.00000 -0.04631 -0.04645 -0.69746 D15 -2.63040 -0.00165 0.00000 -0.04884 -0.04844 -2.67884 D16 1.57672 -0.00174 0.00000 -0.05038 -0.05032 1.52639 D17 -2.69610 -0.00105 0.00000 -0.04349 -0.04376 -2.73986 D18 1.60770 -0.00142 0.00000 -0.04602 -0.04575 1.56195 D19 -0.46837 -0.00151 0.00000 -0.04757 -0.04763 -0.51600 D20 -0.46239 0.00196 0.00000 0.01742 0.01741 -0.44497 D21 1.65539 0.00185 0.00000 0.01556 0.01567 1.67106 D22 -2.60293 0.00150 0.00000 0.01303 0.01316 -2.58977 D23 1.27990 -0.00017 0.00000 0.00780 0.00747 1.28737 D24 -2.88551 -0.00028 0.00000 0.00594 0.00573 -2.87978 D25 -0.86065 -0.00062 0.00000 0.00341 0.00322 -0.85743 D26 -3.13589 -0.00141 0.00000 -0.01271 -0.01287 3.13442 D27 -1.01811 -0.00152 0.00000 -0.01457 -0.01461 -1.03272 D28 1.00675 -0.00187 0.00000 -0.01710 -0.01712 0.98963 D29 -0.51439 0.00078 0.00000 0.04737 0.04789 -0.46650 D30 -2.27720 0.00300 0.00000 0.05757 0.05774 -2.21946 D31 1.42713 -0.00077 0.00000 0.01781 0.01780 1.44493 D32 1.58318 -0.00040 0.00000 0.01775 0.01819 1.60137 D33 -0.17963 0.00182 0.00000 0.02795 0.02804 -0.15159 D34 -2.75848 -0.00195 0.00000 -0.01181 -0.01191 -2.77039 D35 -2.16458 0.00103 0.00000 0.03018 0.03059 -2.13399 D36 2.35579 0.00324 0.00000 0.04038 0.04045 2.39624 D37 -0.22306 -0.00052 0.00000 0.00062 0.00050 -0.22256 D38 2.16460 -0.00081 0.00000 -0.02541 -0.02588 2.13872 D39 -0.92663 -0.00102 0.00000 -0.03756 -0.03789 -0.96452 D40 0.23033 -0.00183 0.00000 -0.03757 -0.03756 0.19276 D41 -2.86090 -0.00204 0.00000 -0.04973 -0.04957 -2.91048 D42 -2.37651 -0.00263 0.00000 -0.04319 -0.04329 -2.41980 D43 0.81545 -0.00285 0.00000 -0.05534 -0.05530 0.76015 D44 1.08913 -0.00076 0.00000 0.00130 0.00108 1.09021 D45 -0.60612 0.00078 0.00000 0.00028 0.00027 -0.60585 D46 2.98770 -0.00163 0.00000 -0.01768 -0.01787 2.96984 D47 -1.94833 0.00093 0.00000 0.02024 0.02014 -1.92819 D48 2.63961 0.00247 0.00000 0.01922 0.01933 2.65894 D49 -0.04975 0.00007 0.00000 0.00126 0.00119 -0.04856 D50 -0.51138 -0.00111 0.00000 -0.05243 -0.05219 -0.56357 D51 1.57980 -0.00195 0.00000 -0.05363 -0.05348 1.52632 D52 -2.62711 -0.00201 0.00000 -0.05698 -0.05691 -2.68402 D53 1.41112 -0.00167 0.00000 -0.05519 -0.05527 1.35586 D54 -2.78088 -0.00251 0.00000 -0.05639 -0.05655 -2.83743 D55 -0.70461 -0.00256 0.00000 -0.05974 -0.05998 -0.76459 D56 -2.73259 -0.00176 0.00000 -0.05811 -0.05786 -2.79045 D57 -0.64141 -0.00260 0.00000 -0.05932 -0.05914 -0.70056 D58 1.43486 -0.00265 0.00000 -0.06267 -0.06257 1.37229 D59 0.07410 -0.00139 0.00000 -0.00999 -0.01014 0.06395 D60 -3.11523 -0.00039 0.00000 0.00251 0.00235 -3.11288 D61 -1.83191 -0.00057 0.00000 -0.01099 -0.01063 -1.84254 D62 1.26196 0.00043 0.00000 0.00151 0.00186 1.26382 D63 2.66000 0.00259 0.00000 0.03388 0.03384 2.69385 D64 -0.52932 0.00359 0.00000 0.04638 0.04633 -0.48298 D65 0.73739 -0.00167 0.00000 -0.01053 -0.01047 0.72691 D66 2.86362 -0.00078 0.00000 -0.00072 -0.00077 2.86285 D67 -1.37879 -0.00128 0.00000 -0.00642 -0.00649 -1.38527 D68 -1.06511 -0.00032 0.00000 -0.00245 -0.00209 -1.06720 D69 1.06112 0.00057 0.00000 0.00736 0.00762 1.06873 D70 3.10190 0.00007 0.00000 0.00167 0.00190 3.10380 D71 -2.85966 0.00103 0.00000 0.01145 0.01153 -2.84812 D72 -0.73342 0.00192 0.00000 0.02126 0.02124 -0.71219 D73 1.30736 0.00142 0.00000 0.01556 0.01552 1.32288 D74 -0.20294 0.00010 0.00000 0.00124 0.00127 -0.20166 D75 -2.33234 -0.00117 0.00000 -0.00997 -0.00989 -2.34223 D76 1.90223 -0.00075 0.00000 -0.00522 -0.00513 1.89710 D77 -2.30606 0.00068 0.00000 0.00289 0.00285 -2.30321 D78 1.84772 -0.00059 0.00000 -0.00832 -0.00831 1.83940 D79 -0.20089 -0.00017 0.00000 -0.00357 -0.00356 -0.20445 D80 1.93046 0.00097 0.00000 0.00654 0.00648 1.93693 D81 -0.19895 -0.00030 0.00000 -0.00467 -0.00469 -0.20364 D82 -2.24756 0.00012 0.00000 0.00007 0.00007 -2.24749 D83 -0.18521 0.00088 0.00000 0.03157 0.03151 -0.15371 D84 2.91640 0.00111 0.00000 0.04123 0.04106 2.95746 D85 0.07267 0.00026 0.00000 -0.01404 -0.01389 0.05878 D86 -3.03121 -0.00058 0.00000 -0.02400 -0.02383 -3.05504 Item Value Threshold Converged? Maximum Force 0.003594 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.175608 0.001800 NO RMS Displacement 0.038903 0.001200 NO Predicted change in Energy=-3.672461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665832 -0.550159 1.325669 2 6 0 -1.801601 0.830057 1.215438 3 6 0 0.266750 1.126632 0.620022 4 6 0 -1.422392 -1.269246 0.148432 5 6 0 0.237919 0.822765 -0.752533 6 6 0 -1.437052 -0.580741 -1.061037 7 6 0 -2.462543 1.424195 0.014182 8 6 0 -2.388160 0.550815 -1.234552 9 6 0 1.197995 0.131927 1.241671 10 8 0 1.881267 -0.553487 0.218913 11 6 0 1.288422 -0.193542 -1.011308 12 8 0 1.702886 -0.774124 -2.001645 13 8 0 1.447374 -0.211972 2.385270 14 1 0 -1.601166 -1.043163 2.306410 15 1 0 -1.845590 1.459266 2.119254 16 1 0 0.191716 2.115974 1.079640 17 1 0 -1.112815 -2.323570 0.195344 18 1 0 -0.065262 1.539067 -1.519054 19 1 0 -3.541276 1.604234 0.273584 20 1 0 -2.001437 2.425600 -0.198164 21 1 0 -2.090991 1.175510 -2.117323 22 1 0 -3.404386 0.127964 -1.462331 23 1 0 -1.085675 -1.106000 -1.964042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391252 0.000000 3 C 2.654137 2.172684 0.000000 4 C 1.400798 2.385241 2.969147 0.000000 5 C 3.134983 2.834186 1.406084 2.818667 0.000000 6 C 2.397841 2.702885 2.940072 1.391787 2.206928 7 C 2.500564 1.494275 2.811516 2.890426 2.870900 8 C 2.878999 2.534656 3.289310 2.481527 2.683765 9 C 2.945132 3.079878 1.497699 3.166210 2.318589 10 O 3.715755 4.058420 2.364393 3.381042 2.353374 11 C 3.783683 3.943907 2.334076 3.138575 1.484385 12 O 4.740194 5.020403 3.542385 3.825616 2.501292 13 O 3.305931 3.606962 2.510346 3.789041 3.518419 14 H 1.099585 2.177004 3.322804 2.177141 4.027537 15 H 2.167921 1.102145 2.611575 3.392347 3.604623 16 H 3.258724 2.375992 1.093470 3.864222 2.243074 17 H 2.174499 3.385318 3.739979 1.099835 3.552798 18 H 3.875454 3.315874 2.203629 3.536797 1.092045 19 H 3.043942 2.124360 3.853464 3.572425 3.993235 20 H 3.360036 2.141019 2.738872 3.755971 2.809114 21 H 3.874647 3.363091 3.613086 3.399633 2.722298 22 H 3.354902 3.198797 4.337138 2.911195 3.775308 23 H 3.386405 3.790773 3.673021 2.145361 2.634348 6 7 8 9 10 6 C 0.000000 7 C 2.495495 0.000000 8 C 1.488333 1.525668 0.000000 9 C 3.571250 4.071390 4.378088 0.000000 10 O 3.556720 4.777219 4.643281 1.408079 0.000000 11 C 2.753290 4.211703 3.757814 2.278162 1.412257 12 O 3.283496 5.123178 4.368129 3.405134 2.238611 13 O 4.509206 4.856598 5.328816 1.219949 2.235621 14 H 3.403009 3.476223 3.962138 3.217112 4.089593 15 H 3.800367 2.193898 3.516772 3.434441 4.642406 16 H 3.808891 2.942592 3.802758 2.230536 3.274363 17 H 2.172803 3.987521 3.454446 3.530454 3.478257 18 H 2.566159 2.847975 2.540362 3.346261 3.344890 19 H 3.314074 1.123997 2.171138 5.056240 5.836328 20 H 3.178234 1.122730 2.176804 4.191709 4.911650 21 H 2.151231 2.177891 1.121534 4.815531 4.922018 22 H 2.129250 2.178847 1.124011 5.337935 5.588299 23 H 1.102170 3.494427 2.230170 4.126040 3.724689 11 12 13 14 15 11 C 0.000000 12 O 1.220500 0.000000 13 O 3.400346 4.430161 0.000000 14 H 4.480941 5.435851 3.160806 0.000000 15 H 4.728026 5.878904 3.702352 2.521293 0.000000 16 H 3.302831 4.486715 2.949692 3.833998 2.379638 17 H 3.429135 3.893033 3.976077 2.516849 4.306767 18 H 2.256590 2.951286 4.538497 4.864266 4.051324 19 H 5.311208 6.191485 5.713532 3.860714 2.510551 20 H 4.283023 5.216588 5.052249 4.297141 2.515654 21 H 3.810250 4.267078 5.892239 4.973113 4.253155 22 H 4.725382 5.214292 6.201546 4.338957 4.126738 23 H 2.715993 2.808492 5.111960 4.301911 4.881738 16 17 18 19 20 16 H 0.000000 17 H 4.710980 0.000000 18 H 2.674336 4.353905 0.000000 19 H 3.853159 4.618570 3.911582 0.000000 20 H 2.557063 4.847589 2.505886 1.807842 0.000000 21 H 4.039282 4.306833 2.143286 2.829058 2.292143 22 H 4.831744 3.742887 3.625489 2.282874 2.974141 23 H 4.612682 2.479145 2.869779 4.287460 4.053288 21 22 23 21 H 0.000000 22 H 1.803156 0.000000 23 H 2.497888 2.674098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137681 -1.206469 1.081591 2 6 0 1.587620 -1.283069 -0.232665 3 6 0 -0.319983 -0.665508 -1.069461 4 6 0 0.811291 0.062307 1.577488 5 6 0 -0.276019 0.733435 -0.934927 6 6 0 1.055158 1.169663 0.770419 7 6 0 2.438097 -0.192258 -0.798067 8 6 0 2.245700 1.162196 -0.122715 9 6 0 -1.487927 -1.120682 -0.249811 10 8 0 -2.243883 0.004774 0.130407 11 6 0 -1.510630 1.157264 -0.228171 12 8 0 -1.983582 2.228159 0.116971 13 8 0 -1.878277 -2.200518 0.162327 14 1 0 0.903335 -2.111292 1.660783 15 1 0 1.716637 -2.262701 -0.720926 16 1 0 -0.052268 -1.253373 -1.951742 17 1 0 0.269718 0.164399 2.529282 18 1 0 0.227400 1.388973 -1.648649 19 1 0 3.511595 -0.507681 -0.690924 20 1 0 2.228571 -0.098662 -1.897094 21 1 0 2.151890 1.964292 -0.900970 22 1 0 3.152478 1.410740 0.493224 23 1 0 0.650647 2.144725 1.087284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551213 0.8439245 0.6443322 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4215383540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.427681114809E-01 A.U. after 19 cycles Convg = 0.4048D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=3.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.26D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.97D-03 Max=9.58D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.34D-03 Max=4.30D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.14D-04 Max=5.45D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.50D-05 Max=1.26D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.38D-05 Max=4.66D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.70D-06 Max=1.19D-04 LinEq1: Iter= 8 NonCon= 61 RMS=1.15D-06 Max=1.11D-05 LinEq1: Iter= 9 NonCon= 14 RMS=2.13D-07 Max=2.80D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.98D-08 Max=3.68D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.32D-09 Max=5.63D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002873241 -0.000788785 -0.002980998 2 6 -0.007111773 -0.002042102 0.002686580 3 6 0.000940170 0.001351410 -0.000433700 4 6 -0.002882909 -0.000041829 0.000013396 5 6 0.007966665 0.004829853 0.000754628 6 6 -0.001759028 -0.004672636 -0.000732762 7 6 0.004012565 0.001070351 -0.000907621 8 6 0.003049030 0.003057566 0.003101218 9 6 -0.002573490 -0.000859609 0.001727250 10 8 -0.002279216 -0.001874998 0.000014907 11 6 -0.004316076 -0.004201076 0.001755827 12 8 0.001437973 0.001332889 0.000343758 13 8 0.002657778 0.002245376 -0.000345857 14 1 0.001962101 0.000461298 0.000319221 15 1 0.002658465 -0.000313496 0.000705289 16 1 -0.004560399 0.000190759 -0.000497902 17 1 0.001220708 0.000162176 0.000223063 18 1 -0.001865842 -0.003755551 -0.003133757 19 1 -0.000284691 0.000197905 0.000244591 20 1 -0.000504953 0.000599538 -0.000118877 21 1 -0.001167423 0.000073110 -0.000816584 22 1 -0.000218919 -0.000564979 0.000188510 23 1 0.000746024 0.003542830 -0.002110180 ------------------------------------------------------------------- Cartesian Forces: Max 0.007966665 RMS 0.002429873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002557078 RMS 0.000946244 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06607 0.00250 0.00377 0.00785 0.00910 Eigenvalues --- 0.01105 0.01166 0.01292 0.01818 0.01831 Eigenvalues --- 0.02258 0.02327 0.02523 0.03059 0.03195 Eigenvalues --- 0.03438 0.03564 0.03701 0.03807 0.03835 Eigenvalues --- 0.03916 0.04338 0.04693 0.04863 0.05139 Eigenvalues --- 0.05307 0.07100 0.07471 0.07712 0.07933 Eigenvalues --- 0.08723 0.10181 0.11015 0.11199 0.11761 Eigenvalues --- 0.13262 0.14644 0.16617 0.17264 0.24994 Eigenvalues --- 0.30786 0.31742 0.31885 0.32141 0.33168 Eigenvalues --- 0.34566 0.35258 0.35299 0.35526 0.36304 Eigenvalues --- 0.37011 0.37786 0.38554 0.39086 0.39917 Eigenvalues --- 0.40798 0.44285 0.49163 0.54051 0.61397 Eigenvalues --- 0.67085 1.17402 1.183901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 R7 R2 1 0.58543 0.54392 0.16529 -0.13979 0.12784 D42 R10 D35 R1 D45 1 -0.12625 -0.12472 0.12407 -0.12388 0.11517 RFO step: Lambda0=7.735296556D-06 Lambda=-7.25928649D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03874676 RMS(Int)= 0.00058514 Iteration 2 RMS(Cart)= 0.00076910 RMS(Int)= 0.00019575 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 0.00032 0.00000 0.00133 0.00144 2.63053 R2 2.64712 -0.00032 0.00000 -0.00207 -0.00198 2.64515 R3 2.07791 0.00019 0.00000 0.00069 0.00069 2.07861 R4 4.10578 -0.00185 0.00000 -0.02025 -0.02035 4.08543 R5 2.82377 -0.00015 0.00000 -0.00141 -0.00150 2.82228 R6 2.08275 0.00029 0.00000 0.00023 0.00023 2.08298 R7 2.65711 0.00054 0.00000 0.00148 0.00125 2.65837 R8 2.83024 -0.00038 0.00000 -0.00214 -0.00231 2.82793 R9 2.06636 0.00028 0.00000 0.00063 0.00063 2.06699 R10 2.63010 0.00024 0.00000 0.00046 0.00043 2.63052 R11 2.07839 0.00020 0.00000 0.00057 0.00057 2.07896 R12 4.17049 -0.00133 0.00000 -0.01171 -0.01175 4.15874 R13 2.80508 -0.00052 0.00000 -0.00045 -0.00037 2.80472 R14 2.06367 0.00025 0.00000 -0.00049 -0.00049 2.06317 R15 2.81254 0.00075 0.00000 0.00116 0.00129 2.81384 R16 2.08280 0.00028 0.00000 -0.00010 -0.00010 2.08270 R17 2.88309 -0.00002 0.00000 -0.00191 -0.00185 2.88124 R18 2.12405 0.00036 0.00000 0.00099 0.00099 2.12504 R19 2.12165 0.00035 0.00000 0.00041 0.00041 2.12206 R20 2.11939 0.00037 0.00000 0.00018 0.00018 2.11957 R21 2.12407 0.00037 0.00000 0.00149 0.00149 2.12557 R22 2.66088 -0.00020 0.00000 -0.00083 -0.00079 2.66010 R23 2.30537 -0.00041 0.00000 0.00026 0.00026 2.30563 R24 2.66878 -0.00021 0.00000 -0.00084 -0.00063 2.66815 R25 2.30641 -0.00042 0.00000 0.00016 0.00016 2.30657 A1 2.04839 0.00037 0.00000 0.00457 0.00454 2.05293 A2 2.11906 -0.00047 0.00000 -0.00435 -0.00433 2.11473 A3 2.10504 0.00010 0.00000 -0.00075 -0.00076 2.10428 A4 1.63507 -0.00082 0.00000 0.00298 0.00286 1.63793 A5 2.09591 0.00036 0.00000 0.00393 0.00392 2.09984 A6 2.10051 0.00036 0.00000 0.00076 0.00068 2.10119 A7 1.71782 -0.00077 0.00000 -0.01434 -0.01461 1.70321 A8 1.75666 -0.00051 0.00000 -0.00993 -0.00959 1.74707 A9 1.99830 0.00021 0.00000 0.00454 0.00441 2.00271 A10 1.79107 0.00104 0.00000 0.01985 0.01934 1.81041 A11 1.96873 -0.00133 0.00000 -0.03488 -0.03477 1.93397 A12 1.51375 -0.00055 0.00000 0.00254 0.00299 1.51674 A13 1.84875 0.00011 0.00000 0.00332 0.00350 1.85225 A14 2.21985 -0.00024 0.00000 -0.00506 -0.00510 2.21474 A15 2.05908 0.00055 0.00000 0.00669 0.00657 2.06565 A16 2.06524 0.00042 0.00000 0.00058 0.00041 2.06565 A17 2.10037 -0.00028 0.00000 -0.00088 -0.00085 2.09952 A18 2.11093 -0.00026 0.00000 -0.00122 -0.00118 2.10976 A19 1.86445 -0.00007 0.00000 0.00582 0.00506 1.86951 A20 1.87929 0.00007 0.00000 -0.00057 -0.00086 1.87843 A21 2.15210 0.00094 0.00000 0.01401 0.01416 2.16626 A22 1.64821 -0.00121 0.00000 -0.00257 -0.00190 1.64631 A23 1.67932 -0.00131 0.00000 -0.03092 -0.03081 1.64851 A24 2.12140 0.00038 0.00000 0.00249 0.00218 2.12358 A25 1.75700 -0.00051 0.00000 -0.00969 -0.00993 1.74707 A26 2.07619 -0.00035 0.00000 -0.00058 -0.00054 2.07565 A27 2.06333 0.00089 0.00000 0.00962 0.00957 2.07290 A28 1.58860 -0.00040 0.00000 0.00915 0.00904 1.59763 A29 1.74736 -0.00061 0.00000 -0.01277 -0.01245 1.73491 A30 2.06070 0.00009 0.00000 -0.00352 -0.00356 2.05714 A31 1.99194 0.00006 0.00000 -0.00069 -0.00079 1.99115 A32 1.87828 -0.00037 0.00000 0.00033 0.00036 1.87864 A33 1.90184 0.00043 0.00000 0.00248 0.00250 1.90434 A34 1.90433 0.00011 0.00000 -0.00077 -0.00062 1.90370 A35 1.91322 -0.00004 0.00000 0.00111 0.00103 1.91424 A36 1.87019 -0.00021 0.00000 -0.00264 -0.00265 1.86754 A37 1.95084 0.00051 0.00000 0.00531 0.00531 1.95615 A38 1.92401 0.00040 0.00000 0.00297 0.00296 1.92697 A39 1.89164 -0.00064 0.00000 -0.00540 -0.00541 1.88624 A40 1.91590 -0.00001 0.00000 0.00155 0.00140 1.91730 A41 1.91468 -0.00014 0.00000 -0.00251 -0.00237 1.91230 A42 1.86460 -0.00017 0.00000 -0.00240 -0.00240 1.86220 A43 1.90025 -0.00018 0.00000 0.00175 0.00134 1.90159 A44 2.35099 0.00057 0.00000 -0.00047 -0.00029 2.35071 A45 2.03139 -0.00038 0.00000 -0.00095 -0.00077 2.03062 A46 1.88069 0.00046 0.00000 0.00183 0.00169 1.88239 A47 1.89623 -0.00017 0.00000 0.00110 0.00104 1.89727 A48 2.35671 0.00065 0.00000 0.00027 0.00028 2.35699 A49 2.02978 -0.00046 0.00000 -0.00108 -0.00108 2.02870 D1 -1.15842 -0.00066 0.00000 -0.00725 -0.00682 -1.16525 D2 0.62082 -0.00199 0.00000 -0.02150 -0.02147 0.59935 D3 -2.98425 0.00037 0.00000 0.00244 0.00257 -2.98169 D4 1.82742 -0.00061 0.00000 -0.01110 -0.01080 1.81661 D5 -2.67652 -0.00194 0.00000 -0.02535 -0.02546 -2.70198 D6 0.00159 0.00042 0.00000 -0.00141 -0.00142 0.00017 D7 -0.08725 0.00130 0.00000 0.01633 0.01635 -0.07090 D8 2.93193 0.00013 0.00000 0.00234 0.00222 2.93415 D9 -3.07441 0.00130 0.00000 0.02049 0.02065 -3.05376 D10 -0.05523 0.00014 0.00000 0.00650 0.00652 -0.04871 D11 1.41710 -0.00114 0.00000 -0.04926 -0.04947 1.36763 D12 -0.56428 -0.00128 0.00000 -0.04927 -0.04900 -0.61327 D13 -2.64223 -0.00141 0.00000 -0.05189 -0.05188 -2.69412 D14 -0.69746 -0.00121 0.00000 -0.05155 -0.05169 -0.74916 D15 -2.67884 -0.00135 0.00000 -0.05157 -0.05123 -2.73006 D16 1.52639 -0.00149 0.00000 -0.05419 -0.05411 1.47228 D17 -2.73986 -0.00108 0.00000 -0.04961 -0.04986 -2.78972 D18 1.56195 -0.00122 0.00000 -0.04962 -0.04940 1.51256 D19 -0.51600 -0.00136 0.00000 -0.05224 -0.05228 -0.56828 D20 -0.44497 0.00130 0.00000 0.01192 0.01190 -0.43308 D21 1.67106 0.00122 0.00000 0.01074 0.01086 1.68192 D22 -2.58977 0.00100 0.00000 0.00909 0.00922 -2.58055 D23 1.28737 -0.00004 0.00000 0.00764 0.00726 1.29463 D24 -2.87978 -0.00013 0.00000 0.00646 0.00622 -2.87356 D25 -0.85743 -0.00035 0.00000 0.00481 0.00459 -0.85284 D26 3.13442 -0.00095 0.00000 -0.00974 -0.00992 3.12450 D27 -1.03272 -0.00104 0.00000 -0.01092 -0.01096 -1.04368 D28 0.98963 -0.00126 0.00000 -0.01257 -0.01259 0.97704 D29 -0.46650 0.00099 0.00000 0.05392 0.05441 -0.41209 D30 -2.21946 0.00234 0.00000 0.05478 0.05492 -2.16454 D31 1.44493 -0.00028 0.00000 0.02559 0.02556 1.47049 D32 1.60137 0.00001 0.00000 0.02515 0.02556 1.62693 D33 -0.15159 0.00136 0.00000 0.02601 0.02607 -0.12552 D34 -2.77039 -0.00125 0.00000 -0.00318 -0.00329 -2.77368 D35 -2.13399 0.00095 0.00000 0.03658 0.03701 -2.09698 D36 2.39624 0.00230 0.00000 0.03744 0.03751 2.43375 D37 -0.22256 -0.00031 0.00000 0.00825 0.00815 -0.21441 D38 2.13872 -0.00078 0.00000 -0.02757 -0.02811 2.11061 D39 -0.96452 -0.00100 0.00000 -0.03898 -0.03937 -1.00389 D40 0.19276 -0.00144 0.00000 -0.03647 -0.03644 0.15633 D41 -2.91048 -0.00166 0.00000 -0.04787 -0.04770 -2.95818 D42 -2.41980 -0.00197 0.00000 -0.04204 -0.04212 -2.46192 D43 0.76015 -0.00219 0.00000 -0.05345 -0.05339 0.70676 D44 1.09021 -0.00041 0.00000 0.00528 0.00499 1.09520 D45 -0.60585 0.00045 0.00000 0.00033 0.00031 -0.60554 D46 2.96984 -0.00113 0.00000 -0.01245 -0.01263 2.95720 D47 -1.92819 0.00077 0.00000 0.01933 0.01917 -1.90902 D48 2.65894 0.00163 0.00000 0.01438 0.01449 2.67343 D49 -0.04856 0.00004 0.00000 0.00160 0.00155 -0.04701 D50 -0.56357 -0.00114 0.00000 -0.05647 -0.05626 -0.61984 D51 1.52632 -0.00166 0.00000 -0.05622 -0.05609 1.47023 D52 -2.68402 -0.00172 0.00000 -0.05938 -0.05933 -2.74335 D53 1.35586 -0.00150 0.00000 -0.05685 -0.05688 1.29898 D54 -2.83743 -0.00202 0.00000 -0.05661 -0.05670 -2.89413 D55 -0.76459 -0.00209 0.00000 -0.05977 -0.05994 -0.82453 D56 -2.79045 -0.00155 0.00000 -0.05976 -0.05958 -2.85003 D57 -0.70056 -0.00207 0.00000 -0.05951 -0.05941 -0.75996 D58 1.37229 -0.00213 0.00000 -0.06267 -0.06265 1.30964 D59 0.06395 -0.00093 0.00000 -0.00767 -0.00781 0.05614 D60 -3.11288 -0.00021 0.00000 0.00327 0.00308 -3.10979 D61 -1.84254 -0.00043 0.00000 -0.01283 -0.01235 -1.85489 D62 1.26382 0.00029 0.00000 -0.00189 -0.00146 1.26236 D63 2.69385 0.00184 0.00000 0.02509 0.02505 2.71889 D64 -0.48298 0.00256 0.00000 0.03603 0.03594 -0.44704 D65 0.72691 -0.00109 0.00000 -0.00877 -0.00871 0.71820 D66 2.86285 -0.00045 0.00000 -0.00102 -0.00110 2.86175 D67 -1.38527 -0.00080 0.00000 -0.00539 -0.00546 -1.39074 D68 -1.06720 -0.00022 0.00000 -0.00276 -0.00236 -1.06956 D69 1.06873 0.00041 0.00000 0.00499 0.00525 1.07399 D70 3.10380 0.00006 0.00000 0.00063 0.00088 3.10468 D71 -2.84812 0.00069 0.00000 0.00725 0.00737 -2.84076 D72 -0.71219 0.00133 0.00000 0.01500 0.01498 -0.69721 D73 1.32288 0.00097 0.00000 0.01063 0.01061 1.33349 D74 -0.20166 0.00008 0.00000 0.00253 0.00256 -0.19911 D75 -2.34223 -0.00078 0.00000 -0.00597 -0.00589 -2.34812 D76 1.89710 -0.00048 0.00000 -0.00250 -0.00240 1.89469 D77 -2.30321 0.00043 0.00000 0.00312 0.00306 -2.30015 D78 1.83940 -0.00043 0.00000 -0.00538 -0.00538 1.83403 D79 -0.20445 -0.00013 0.00000 -0.00191 -0.00190 -0.20635 D80 1.93693 0.00065 0.00000 0.00611 0.00604 1.94297 D81 -0.20364 -0.00021 0.00000 -0.00239 -0.00240 -0.20604 D82 -2.24749 0.00008 0.00000 0.00109 0.00108 -2.24642 D83 -0.15371 0.00082 0.00000 0.03194 0.03184 -0.12187 D84 2.95746 0.00102 0.00000 0.04099 0.04078 2.99823 D85 0.05878 0.00003 0.00000 -0.01565 -0.01548 0.04330 D86 -3.05504 -0.00056 0.00000 -0.02429 -0.02408 -3.07912 Item Value Threshold Converged? Maximum Force 0.002557 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.190269 0.001800 NO RMS Displacement 0.038756 0.001200 NO Predicted change in Energy=-2.738439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638086 -0.571007 1.303943 2 6 0 -1.790104 0.810163 1.220489 3 6 0 0.253336 1.143662 0.598391 4 6 0 -1.415637 -1.272583 0.113308 5 6 0 0.245997 0.805653 -0.767126 6 6 0 -1.445174 -0.566050 -1.085707 7 6 0 -2.459786 1.424532 0.035343 8 6 0 -2.394073 0.572665 -1.227462 9 6 0 1.176651 0.171017 1.262387 10 8 0 1.845332 -0.573485 0.272388 11 6 0 1.278832 -0.239350 -0.976996 12 8 0 1.703309 -0.852554 -1.943241 13 8 0 1.437039 -0.111286 2.420452 14 1 0 -1.541807 -1.075334 2.276712 15 1 0 -1.816376 1.424533 2.135286 16 1 0 0.157976 2.145260 1.027473 17 1 0 -1.097181 -2.325264 0.140682 18 1 0 -0.048019 1.489614 -1.565717 19 1 0 -3.537398 1.598961 0.305294 20 1 0 -2.003997 2.431360 -0.163572 21 1 0 -2.109506 1.212106 -2.103923 22 1 0 -3.412917 0.152057 -1.451573 23 1 0 -1.100262 -1.066667 -2.004989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392015 0.000000 3 C 2.648654 2.161915 0.000000 4 C 1.399752 2.388286 2.976410 0.000000 5 C 3.119982 2.845408 1.406748 2.802723 0.000000 6 C 2.397429 2.707671 2.940108 1.392012 2.200709 7 C 2.503340 1.493484 2.785129 2.893227 2.889330 8 C 2.878804 2.532519 3.266275 2.481923 2.690011 9 C 2.911197 3.035111 1.496475 3.181874 2.321164 10 O 3.632948 4.003721 2.364175 3.338856 2.353824 11 C 3.717672 3.917753 2.333711 3.084882 1.484192 12 O 4.667803 4.997775 3.542201 3.759473 2.501331 13 O 3.303684 3.564188 2.509174 3.848284 3.524204 14 H 1.099953 2.175398 3.311079 2.176039 3.999913 15 H 2.169124 1.102267 2.593192 3.394617 3.613916 16 H 3.268085 2.369548 1.093802 3.872158 2.241178 17 H 2.173285 3.387776 3.750578 1.100136 3.525745 18 H 3.874198 3.355512 2.212207 3.509877 1.091785 19 H 3.051794 2.124340 3.829212 3.575542 4.011670 20 H 3.361800 2.142348 2.708192 3.760588 2.840716 21 H 3.874955 3.363821 3.590293 3.401654 2.738726 22 H 3.356444 3.194768 4.315906 2.909911 3.779326 23 H 3.388799 3.795008 3.673604 2.151521 2.617307 6 7 8 9 10 6 C 0.000000 7 C 2.499721 0.000000 8 C 1.489018 1.524688 0.000000 9 C 3.595939 4.037401 4.371583 0.000000 10 O 3.559763 4.752085 4.640665 1.407663 0.000000 11 C 2.745681 4.215519 3.769925 2.278964 1.411924 12 O 3.275729 5.141136 4.396832 3.406041 2.237647 13 O 4.561482 4.820034 5.334088 1.220087 2.234840 14 H 3.402142 3.480769 3.965034 3.157889 3.967604 15 H 3.804603 2.196301 3.516744 3.360277 4.568432 16 H 3.792996 2.890752 3.751099 2.233946 3.287689 17 H 2.172547 3.991085 3.457128 3.558083 3.427019 18 H 2.531443 2.895556 2.541492 3.352116 3.349595 19 H 3.316557 1.124520 2.170211 5.017699 5.804687 20 H 3.185448 1.122948 2.176871 4.154398 4.902702 21 H 2.154052 2.178137 1.121627 4.818167 4.947316 22 H 2.126393 2.176826 1.124802 5.331986 5.581007 23 H 1.102117 3.495330 2.228431 4.170364 3.755822 11 12 13 14 15 11 C 0.000000 12 O 1.220586 0.000000 13 O 3.403540 4.434207 0.000000 14 H 4.386513 5.328078 3.134259 0.000000 15 H 4.694158 5.848734 3.608985 2.518874 0.000000 16 H 3.310676 4.494450 2.944213 3.849946 2.375871 17 H 3.353457 3.788713 4.064643 2.514487 4.307744 18 H 2.257530 2.948801 4.545088 4.855370 4.102285 19 H 5.312224 6.207322 5.669556 3.875658 2.518176 20 H 4.309445 5.262644 4.998296 4.297151 2.516675 21 H 3.854546 4.338917 5.899095 4.974397 4.254638 22 H 4.731906 5.237055 6.211602 4.348293 4.127190 23 H 2.720535 2.812413 5.189911 4.304417 4.884749 16 17 18 19 20 16 H 0.000000 17 H 4.727303 0.000000 18 H 2.682711 4.308808 0.000000 19 H 3.804704 4.623991 3.960858 0.000000 20 H 2.484868 4.851840 2.584326 1.806666 0.000000 21 H 3.977171 4.309992 2.148582 2.827164 2.294052 22 H 4.782238 3.746335 3.622792 2.279388 2.973083 23 H 4.592979 2.487565 2.799061 4.287495 4.055088 21 22 23 21 H 0.000000 22 H 1.802261 0.000000 23 H 2.494227 2.672065 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073573 -1.150193 1.143129 2 6 0 1.543722 -1.314936 -0.156688 3 6 0 -0.310771 -0.673552 -1.064080 4 6 0 0.795741 0.152768 1.572554 5 6 0 -0.268134 0.728368 -0.955708 6 6 0 1.084985 1.208165 0.712220 7 6 0 2.431686 -0.284522 -0.773341 8 6 0 2.277486 1.108892 -0.173928 9 6 0 -1.483626 -1.118060 -0.247831 10 8 0 -2.220691 0.014066 0.147823 11 6 0 -1.491581 1.160857 -0.235321 12 8 0 -1.963710 2.236321 0.096792 13 8 0 -1.896414 -2.197119 0.144403 14 1 0 0.784514 -2.015339 1.757834 15 1 0 1.634108 -2.322959 -0.593396 16 1 0 -0.024708 -1.274060 -1.932390 17 1 0 0.243889 0.322638 2.508985 18 1 0 0.239414 1.382439 -1.667453 19 1 0 3.494550 -0.626541 -0.639595 20 1 0 2.236208 -0.244537 -1.878421 21 1 0 2.220063 1.872064 -0.993879 22 1 0 3.188107 1.358996 0.437133 23 1 0 0.711896 2.214432 0.963002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549603 0.8502224 0.6476775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9314086601 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.455044682682E-01 A.U. after 15 cycles Convg = 0.3851D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.19D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.94D-03 Max=8.66D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.20D-03 Max=3.95D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.03D-04 Max=5.17D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.05D-05 Max=1.11D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.18D-05 Max=4.43D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.26D-06 Max=1.18D-04 LinEq1: Iter= 8 NonCon= 60 RMS=1.12D-06 Max=9.87D-06 LinEq1: Iter= 9 NonCon= 15 RMS=1.83D-07 Max=2.44D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.71D-08 Max=3.35D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.99D-09 Max=5.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001597817 -0.000412029 -0.002196813 2 6 -0.004654218 -0.001769297 0.001815667 3 6 0.000816801 0.001864960 -0.000429558 4 6 -0.001727389 -0.000333941 -0.000160975 5 6 0.005745356 0.002710461 0.000603244 6 6 -0.001458531 -0.002803340 -0.000486784 7 6 0.002550460 0.000989648 -0.000497387 8 6 0.001994794 0.001875887 0.002299018 9 6 -0.001814195 -0.000534451 0.001357465 10 8 -0.001809784 -0.001583354 0.000048074 11 6 -0.002926045 -0.002866687 0.001527475 12 8 0.001027121 0.000951000 0.000196944 13 8 0.002112563 0.001778858 -0.000314600 14 1 0.001387895 0.000329989 0.000160863 15 1 0.001891182 -0.000553706 0.000644051 16 1 -0.003536492 0.000112542 -0.000585461 17 1 0.000815107 0.000130073 0.000153328 18 1 -0.000874425 -0.002768244 -0.002273954 19 1 -0.000167716 0.000144739 0.000131509 20 1 -0.000365107 0.000384553 -0.000066323 21 1 -0.000778461 0.000011083 -0.000525060 22 1 -0.000129032 -0.000350014 0.000140998 23 1 0.000302300 0.002691271 -0.001541721 ------------------------------------------------------------------- Cartesian Forces: Max 0.005745356 RMS 0.001699176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001782124 RMS 0.000696953 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06605 0.00229 0.00384 0.00791 0.00918 Eigenvalues --- 0.01104 0.01168 0.01284 0.01814 0.01834 Eigenvalues --- 0.02306 0.02328 0.02514 0.03100 0.03208 Eigenvalues --- 0.03434 0.03565 0.03702 0.03806 0.03879 Eigenvalues --- 0.03925 0.04381 0.04770 0.04904 0.05230 Eigenvalues --- 0.05398 0.07119 0.07496 0.07740 0.07959 Eigenvalues --- 0.08732 0.10238 0.11042 0.11185 0.11777 Eigenvalues --- 0.13293 0.14623 0.16662 0.17266 0.25064 Eigenvalues --- 0.30794 0.31668 0.31830 0.32137 0.33290 Eigenvalues --- 0.34612 0.35237 0.35286 0.35519 0.36265 Eigenvalues --- 0.37052 0.37832 0.38691 0.39204 0.39998 Eigenvalues --- 0.40764 0.44278 0.49335 0.54000 0.61235 Eigenvalues --- 0.67147 1.17411 1.183901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 R7 R2 1 0.58786 0.54155 0.16388 -0.14133 0.12763 D42 R1 R10 D35 D45 1 -0.12711 -0.12529 -0.12457 0.12222 0.11466 RFO step: Lambda0=6.978696950D-06 Lambda=-5.32574045D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.03867211 RMS(Int)= 0.00058145 Iteration 2 RMS(Cart)= 0.00077899 RMS(Int)= 0.00019868 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63053 0.00012 0.00000 0.00086 0.00096 2.63149 R2 2.64515 -0.00020 0.00000 -0.00153 -0.00145 2.64370 R3 2.07861 0.00011 0.00000 0.00050 0.00050 2.07911 R4 4.08543 -0.00105 0.00000 -0.01207 -0.01215 4.07328 R5 2.82228 -0.00002 0.00000 -0.00107 -0.00115 2.82113 R6 2.08298 0.00018 0.00000 0.00020 0.00020 2.08319 R7 2.65837 0.00040 0.00000 0.00122 0.00100 2.65937 R8 2.82793 -0.00018 0.00000 -0.00209 -0.00224 2.82569 R9 2.06699 0.00018 0.00000 0.00030 0.00030 2.06729 R10 2.63052 0.00013 0.00000 0.00042 0.00039 2.63091 R11 2.07896 0.00012 0.00000 0.00035 0.00035 2.07930 R12 4.15874 -0.00071 0.00000 -0.01202 -0.01205 4.14669 R13 2.80472 -0.00025 0.00000 0.00039 0.00046 2.80517 R14 2.06317 0.00016 0.00000 -0.00015 -0.00015 2.06303 R15 2.81384 0.00042 0.00000 0.00077 0.00089 2.81472 R16 2.08270 0.00016 0.00000 -0.00008 -0.00008 2.08262 R17 2.88124 -0.00001 0.00000 -0.00144 -0.00139 2.87985 R18 2.12504 0.00021 0.00000 0.00064 0.00064 2.12568 R19 2.12206 0.00021 0.00000 0.00024 0.00024 2.12230 R20 2.11957 0.00022 0.00000 0.00009 0.00009 2.11966 R21 2.12557 0.00022 0.00000 0.00109 0.00109 2.12665 R22 2.66010 -0.00008 0.00000 -0.00034 -0.00029 2.65981 R23 2.30563 -0.00026 0.00000 0.00023 0.00023 2.30586 R24 2.66815 -0.00015 0.00000 -0.00101 -0.00083 2.66732 R25 2.30657 -0.00028 0.00000 0.00012 0.00012 2.30669 A1 2.05293 0.00026 0.00000 0.00369 0.00366 2.05659 A2 2.11473 -0.00031 0.00000 -0.00331 -0.00329 2.11143 A3 2.10428 0.00004 0.00000 -0.00084 -0.00085 2.10343 A4 1.63793 -0.00046 0.00000 0.00588 0.00573 1.64366 A5 2.09984 0.00022 0.00000 0.00288 0.00292 2.10276 A6 2.10119 0.00019 0.00000 -0.00093 -0.00098 2.10021 A7 1.70321 -0.00054 0.00000 -0.01341 -0.01369 1.68952 A8 1.74707 -0.00036 0.00000 -0.00779 -0.00743 1.73964 A9 2.00271 0.00016 0.00000 0.00428 0.00420 2.00691 A10 1.81041 0.00072 0.00000 0.01669 0.01605 1.82646 A11 1.93397 -0.00100 0.00000 -0.03266 -0.03247 1.90150 A12 1.51674 -0.00028 0.00000 0.00341 0.00386 1.52060 A13 1.85225 0.00004 0.00000 0.00297 0.00311 1.85536 A14 2.21474 -0.00015 0.00000 -0.00407 -0.00409 2.21065 A15 2.06565 0.00038 0.00000 0.00635 0.00624 2.07188 A16 2.06565 0.00025 0.00000 -0.00028 -0.00043 2.06522 A17 2.09952 -0.00019 0.00000 -0.00036 -0.00033 2.09919 A18 2.10976 -0.00016 0.00000 -0.00059 -0.00054 2.10922 A19 1.86951 -0.00005 0.00000 0.00626 0.00544 1.87495 A20 1.87843 0.00003 0.00000 -0.00104 -0.00128 1.87715 A21 2.16626 0.00064 0.00000 0.01089 0.01107 2.17733 A22 1.64631 -0.00067 0.00000 0.00396 0.00461 1.65092 A23 1.64851 -0.00098 0.00000 -0.02766 -0.02751 1.62100 A24 2.12358 0.00020 0.00000 0.00014 0.00002 2.12360 A25 1.74707 -0.00039 0.00000 -0.00965 -0.00990 1.73718 A26 2.07565 -0.00023 0.00000 0.00003 0.00010 2.07575 A27 2.07290 0.00060 0.00000 0.00748 0.00743 2.08033 A28 1.59763 -0.00013 0.00000 0.01128 0.01113 1.60877 A29 1.73491 -0.00046 0.00000 -0.01066 -0.01032 1.72458 A30 2.05714 0.00002 0.00000 -0.00384 -0.00385 2.05329 A31 1.99115 0.00000 0.00000 -0.00133 -0.00142 1.98973 A32 1.87864 -0.00020 0.00000 0.00087 0.00090 1.87954 A33 1.90434 0.00029 0.00000 0.00227 0.00229 1.90663 A34 1.90370 0.00007 0.00000 -0.00032 -0.00017 1.90354 A35 1.91424 -0.00001 0.00000 0.00078 0.00068 1.91493 A36 1.86754 -0.00016 0.00000 -0.00238 -0.00239 1.86514 A37 1.95615 0.00036 0.00000 0.00482 0.00480 1.96095 A38 1.92697 0.00024 0.00000 0.00170 0.00171 1.92868 A39 1.88624 -0.00042 0.00000 -0.00436 -0.00436 1.88187 A40 1.91730 0.00001 0.00000 0.00110 0.00096 1.91826 A41 1.91230 -0.00011 0.00000 -0.00225 -0.00211 1.91020 A42 1.86220 -0.00011 0.00000 -0.00146 -0.00146 1.86074 A43 1.90159 -0.00009 0.00000 0.00138 0.00100 1.90259 A44 2.35071 0.00034 0.00000 -0.00042 -0.00025 2.35046 A45 2.03062 -0.00025 0.00000 -0.00075 -0.00059 2.03003 A46 1.88239 0.00028 0.00000 0.00121 0.00109 1.88348 A47 1.89727 -0.00008 0.00000 0.00116 0.00109 1.89837 A48 2.35699 0.00038 0.00000 -0.00047 -0.00046 2.35653 A49 2.02870 -0.00030 0.00000 -0.00052 -0.00050 2.02820 D1 -1.16525 -0.00043 0.00000 -0.00343 -0.00298 -1.16822 D2 0.59935 -0.00130 0.00000 -0.01505 -0.01501 0.58434 D3 -2.98169 0.00023 0.00000 0.00231 0.00245 -2.97924 D4 1.81661 -0.00043 0.00000 -0.00674 -0.00644 1.81017 D5 -2.70198 -0.00130 0.00000 -0.01837 -0.01848 -2.72045 D6 0.00017 0.00024 0.00000 -0.00101 -0.00102 -0.00085 D7 -0.07090 0.00088 0.00000 0.01272 0.01273 -0.05817 D8 2.93415 0.00010 0.00000 0.00260 0.00246 2.93661 D9 -3.05376 0.00091 0.00000 0.01626 0.01642 -3.03734 D10 -0.04871 0.00013 0.00000 0.00614 0.00615 -0.04256 D11 1.36763 -0.00103 0.00000 -0.05296 -0.05313 1.31450 D12 -0.61327 -0.00103 0.00000 -0.05097 -0.05075 -0.66402 D13 -2.69412 -0.00118 0.00000 -0.05429 -0.05428 -2.74839 D14 -0.74916 -0.00108 0.00000 -0.05491 -0.05503 -0.80418 D15 -2.73006 -0.00108 0.00000 -0.05293 -0.05265 -2.78271 D16 1.47228 -0.00123 0.00000 -0.05625 -0.05617 1.41611 D17 -2.78972 -0.00102 0.00000 -0.05392 -0.05414 -2.84386 D18 1.51256 -0.00102 0.00000 -0.05194 -0.05175 1.46080 D19 -0.56828 -0.00117 0.00000 -0.05526 -0.05528 -0.62357 D20 -0.43308 0.00083 0.00000 0.00587 0.00584 -0.42724 D21 1.68192 0.00077 0.00000 0.00524 0.00535 1.68728 D22 -2.58055 0.00063 0.00000 0.00408 0.00421 -2.57634 D23 1.29463 0.00000 0.00000 0.00524 0.00484 1.29947 D24 -2.87356 -0.00005 0.00000 0.00461 0.00436 -2.86920 D25 -0.85284 -0.00019 0.00000 0.00345 0.00321 -0.84963 D26 3.12450 -0.00063 0.00000 -0.00933 -0.00951 3.11500 D27 -1.04368 -0.00069 0.00000 -0.00996 -0.00999 -1.05367 D28 0.97704 -0.00083 0.00000 -0.01112 -0.01113 0.96590 D29 -0.41209 0.00102 0.00000 0.05865 0.05909 -0.35300 D30 -2.16454 0.00178 0.00000 0.05225 0.05236 -2.11218 D31 1.47049 0.00003 0.00000 0.03301 0.03297 1.50346 D32 1.62693 0.00024 0.00000 0.03071 0.03108 1.65801 D33 -0.12552 0.00100 0.00000 0.02431 0.02435 -0.10117 D34 -2.77368 -0.00075 0.00000 0.00507 0.00497 -2.76872 D35 -2.09698 0.00086 0.00000 0.04251 0.04291 -2.05407 D36 2.43375 0.00162 0.00000 0.03611 0.03618 2.46994 D37 -0.21441 -0.00013 0.00000 0.01687 0.01680 -0.19761 D38 2.11061 -0.00070 0.00000 -0.02873 -0.02930 2.08131 D39 -1.00389 -0.00089 0.00000 -0.03893 -0.03937 -1.04326 D40 0.15633 -0.00111 0.00000 -0.03457 -0.03452 0.12181 D41 -2.95818 -0.00129 0.00000 -0.04477 -0.04459 -3.00277 D42 -2.46192 -0.00147 0.00000 -0.04118 -0.04125 -2.50317 D43 0.70676 -0.00165 0.00000 -0.05138 -0.05132 0.65544 D44 1.09520 -0.00018 0.00000 0.00821 0.00786 1.10306 D45 -0.60554 0.00026 0.00000 0.00061 0.00057 -0.60497 D46 2.95720 -0.00075 0.00000 -0.00794 -0.00812 2.94908 D47 -1.90902 0.00061 0.00000 0.01837 0.01817 -1.89084 D48 2.67343 0.00104 0.00000 0.01077 0.01088 2.68431 D49 -0.04701 0.00003 0.00000 0.00222 0.00219 -0.04483 D50 -0.61984 -0.00105 0.00000 -0.05899 -0.05882 -0.67866 D51 1.47023 -0.00137 0.00000 -0.05775 -0.05765 1.41259 D52 -2.74335 -0.00143 0.00000 -0.06067 -0.06063 -2.80398 D53 1.29898 -0.00127 0.00000 -0.05749 -0.05746 1.24152 D54 -2.89413 -0.00159 0.00000 -0.05625 -0.05629 -2.95042 D55 -0.82453 -0.00165 0.00000 -0.05916 -0.05927 -0.88380 D56 -2.85003 -0.00130 0.00000 -0.06062 -0.06051 -2.91054 D57 -0.75996 -0.00162 0.00000 -0.05938 -0.05933 -0.81929 D58 1.30964 -0.00168 0.00000 -0.06230 -0.06231 1.24733 D59 0.05614 -0.00062 0.00000 -0.00662 -0.00676 0.04938 D60 -3.10979 -0.00011 0.00000 0.00265 0.00245 -3.10735 D61 -1.85489 -0.00032 0.00000 -0.01454 -0.01399 -1.86888 D62 1.26236 0.00019 0.00000 -0.00527 -0.00479 1.25757 D63 2.71889 0.00124 0.00000 0.01573 0.01570 2.73459 D64 -0.44704 0.00174 0.00000 0.02500 0.02490 -0.42214 D65 0.71820 -0.00070 0.00000 -0.00877 -0.00870 0.70950 D66 2.86175 -0.00026 0.00000 -0.00273 -0.00281 2.85894 D67 -1.39074 -0.00050 0.00000 -0.00606 -0.00614 -1.39688 D68 -1.06956 -0.00015 0.00000 -0.00410 -0.00368 -1.07324 D69 1.07399 0.00029 0.00000 0.00194 0.00221 1.07620 D70 3.10468 0.00005 0.00000 -0.00139 -0.00112 3.10356 D71 -2.84076 0.00044 0.00000 0.00242 0.00255 -2.83820 D72 -0.69721 0.00088 0.00000 0.00846 0.00845 -0.68876 D73 1.33349 0.00064 0.00000 0.00513 0.00512 1.33860 D74 -0.19911 0.00008 0.00000 0.00543 0.00545 -0.19366 D75 -2.34812 -0.00049 0.00000 -0.00091 -0.00081 -2.34893 D76 1.89469 -0.00029 0.00000 0.00153 0.00163 1.89632 D77 -2.30015 0.00028 0.00000 0.00543 0.00536 -2.29479 D78 1.83403 -0.00029 0.00000 -0.00091 -0.00090 1.83312 D79 -0.20635 -0.00009 0.00000 0.00153 0.00154 -0.20481 D80 1.94297 0.00044 0.00000 0.00803 0.00795 1.95092 D81 -0.20604 -0.00013 0.00000 0.00170 0.00169 -0.20435 D82 -2.24642 0.00007 0.00000 0.00414 0.00413 -2.24228 D83 -0.12187 0.00070 0.00000 0.03069 0.03055 -0.09132 D84 2.99823 0.00086 0.00000 0.03878 0.03854 3.03677 D85 0.04330 -0.00008 0.00000 -0.01547 -0.01528 0.02802 D86 -3.07912 -0.00049 0.00000 -0.02276 -0.02253 -3.10165 Item Value Threshold Converged? Maximum Force 0.001782 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.198773 0.001800 NO RMS Displacement 0.038685 0.001200 NO Predicted change in Energy=-2.041305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615124 -0.592443 1.281753 2 6 0 -1.778585 0.789289 1.225023 3 6 0 0.242910 1.159905 0.575159 4 6 0 -1.411942 -1.276121 0.078232 5 6 0 0.255111 0.784858 -0.781165 6 6 0 -1.454954 -0.550505 -1.109161 7 6 0 -2.458828 1.424019 0.057517 8 6 0 -2.400696 0.594878 -1.219816 9 6 0 1.160912 0.213615 1.280635 10 8 0 1.815454 -0.587441 0.326189 11 6 0 1.272810 -0.283923 -0.940977 12 8 0 1.706205 -0.929783 -1.881728 13 8 0 1.433443 -0.006100 2.449547 14 1 0 -1.492432 -1.109053 2.245363 15 1 0 -1.788034 1.387269 2.151069 16 1 0 0.126192 2.172743 0.971756 17 1 0 -1.088159 -2.327699 0.085438 18 1 0 -0.025475 1.437764 -1.609904 19 1 0 -3.535157 1.591121 0.338419 20 1 0 -2.009334 2.436505 -0.127196 21 1 0 -2.125079 1.249542 -2.087921 22 1 0 -3.421979 0.178017 -1.442706 23 1 0 -1.119109 -1.028456 -2.043686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392523 0.000000 3 C 2.649960 2.155486 0.000000 4 C 1.398986 2.390706 2.986586 0.000000 5 C 3.106504 2.856699 1.407275 2.786623 0.000000 6 C 2.396639 2.710756 2.940268 1.392218 2.194333 7 C 2.505336 1.492878 2.763530 2.896059 2.911594 8 C 2.878316 2.530228 3.244972 2.482579 2.698485 9 C 2.890693 2.995853 1.495289 3.206972 2.323319 10 O 3.561178 3.952265 2.363916 3.309358 2.354593 11 C 3.657304 3.892859 2.333238 3.038279 1.484433 12 O 4.599199 4.975024 3.541797 3.699220 2.501381 13 O 3.316820 3.528346 2.508040 3.915649 3.528680 14 H 1.100220 2.174092 3.308952 2.175051 3.975007 15 H 2.169071 1.102375 2.580682 3.395842 3.624271 16 H 3.282458 2.367755 1.093962 3.880581 2.239548 17 H 2.172550 3.389831 3.764964 1.100319 3.499055 18 H 3.874326 3.395692 2.218949 3.483858 1.091706 19 H 3.056855 2.124747 3.809958 3.577264 4.033567 20 H 3.363788 2.143610 2.682464 3.765989 2.878077 21 H 3.873973 3.362661 3.564744 3.402905 2.754787 22 H 3.358722 3.192362 4.297359 2.909986 3.785088 23 H 3.390381 3.797837 3.674557 2.156299 2.602028 6 7 8 9 10 6 C 0.000000 7 C 2.503526 0.000000 8 C 1.489487 1.523953 0.000000 9 C 3.624605 4.007944 4.368371 0.000000 10 O 3.571717 4.731558 4.643698 1.407509 0.000000 11 C 2.745915 4.223645 3.787438 2.279391 1.411487 12 O 3.276223 5.162223 4.430502 3.406647 2.236970 13 O 4.615584 4.787152 5.340975 1.220206 2.234399 14 H 3.400913 3.483826 3.966836 3.117754 3.859718 15 H 3.807231 2.198699 3.516547 3.291110 4.496086 16 H 3.774429 2.842314 3.698352 2.237014 3.299845 17 H 2.172562 3.994359 3.459465 3.597930 3.393734 18 H 2.499473 2.949862 2.550353 3.355781 3.352451 19 H 3.318025 1.124861 2.169700 4.983810 5.777138 20 H 3.192776 1.123073 2.176827 4.119914 4.896816 21 H 2.155738 2.178240 1.121676 4.818511 4.972951 22 H 2.123955 2.175051 1.125376 5.331111 5.580826 23 H 1.102074 3.496360 2.226306 4.218098 3.797692 11 12 13 14 15 11 C 0.000000 12 O 1.220647 0.000000 13 O 3.405678 4.437064 0.000000 14 H 4.298857 5.224586 3.133519 0.000000 15 H 4.660729 5.817378 3.522567 2.515531 0.000000 16 H 3.317904 4.501609 2.939410 3.874559 2.381598 17 H 3.287054 3.692205 4.163810 2.512730 4.307858 18 H 2.257700 2.945824 4.548882 4.847816 4.153803 19 H 5.316878 6.225422 5.629828 3.885885 2.525806 20 H 4.339981 5.311827 4.945567 4.297349 2.518007 21 H 3.900340 4.412563 5.901553 4.973988 4.254598 22 H 4.744067 5.264811 6.225645 4.356782 4.128836 23 H 2.737075 2.831672 5.267816 4.306020 4.886630 16 17 18 19 20 16 H 0.000000 17 H 4.744912 0.000000 18 H 2.688525 4.264058 0.000000 19 H 3.760967 4.626981 4.017132 0.000000 20 H 2.416141 4.857100 2.670507 1.805438 0.000000 21 H 3.909238 4.312232 2.161543 2.827033 2.294934 22 H 4.732661 3.749740 3.626453 2.276418 2.971010 23 H 4.570705 2.494426 2.732479 4.286478 4.058496 21 22 23 21 H 0.000000 22 H 1.801782 0.000000 23 H 2.490624 2.668326 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019324 -1.087426 1.202163 2 6 0 1.500134 -1.340567 -0.079968 3 6 0 -0.304681 -0.682020 -1.057249 4 6 0 0.789751 0.244722 1.562497 5 6 0 -0.262929 0.722116 -0.973095 6 6 0 1.119889 1.242408 0.649314 7 6 0 2.424177 -0.375803 -0.746346 8 6 0 2.309247 1.052295 -0.226961 9 6 0 -1.482744 -1.116377 -0.245221 10 8 0 -2.201730 0.022020 0.164893 11 6 0 -1.476548 1.163001 -0.240777 12 8 0 -1.947313 2.242819 0.079148 13 8 0 -1.917159 -2.193875 0.127857 14 1 0 0.683001 -1.908182 1.853108 15 1 0 1.551093 -2.373528 -0.461577 16 1 0 -0.000321 -1.294538 -1.911028 17 1 0 0.234544 0.482846 2.482141 18 1 0 0.243593 1.373580 -1.687836 19 1 0 3.475381 -0.742072 -0.584698 20 1 0 2.240217 -0.392049 -1.854131 21 1 0 2.281865 1.770784 -1.087879 22 1 0 3.225131 1.306727 0.375445 23 1 0 0.781396 2.274621 0.835126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551763 0.8540696 0.6496562 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2550611504 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.475448541694E-01 A.U. after 15 cycles Convg = 0.3776D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.91D-03 Max=7.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.09D-03 Max=3.54D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.94D-04 Max=4.93D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.60D-05 Max=9.26D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.94D-05 Max=4.05D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.65D-06 Max=1.13D-04 LinEq1: Iter= 8 NonCon= 58 RMS=1.08D-06 Max=1.09D-05 LinEq1: Iter= 9 NonCon= 15 RMS=1.55D-07 Max=1.95D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.39D-08 Max=2.98D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=4.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000772470 -0.000175138 -0.001577370 2 6 -0.002918109 -0.001436342 0.001215762 3 6 0.000767989 0.001981956 -0.000453896 4 6 -0.000941025 -0.000406084 -0.000232355 5 6 0.003914905 0.001237584 0.000493397 6 6 -0.001146985 -0.001579387 -0.000325733 7 6 0.001533265 0.000823590 -0.000219886 8 6 0.001258324 0.001092859 0.001668784 9 6 -0.001236405 -0.000290690 0.001062918 10 8 -0.001367133 -0.001234699 0.000061744 11 6 -0.001909270 -0.001886879 0.001244123 12 8 0.000689684 0.000639982 0.000120300 13 8 0.001607563 0.001341283 -0.000300290 14 1 0.000924744 0.000222944 0.000071563 15 1 0.001344461 -0.000615915 0.000540563 16 1 -0.002711542 0.000036177 -0.000567213 17 1 0.000529580 0.000097392 0.000102496 18 1 -0.000200626 -0.001941275 -0.001603909 19 1 -0.000099558 0.000064224 0.000073400 20 1 -0.000301878 0.000264836 -0.000031384 21 1 -0.000457629 -0.000011042 -0.000316376 22 1 -0.000074811 -0.000189287 0.000072992 23 1 0.000021987 0.001963912 -0.001099630 ------------------------------------------------------------------- Cartesian Forces: Max 0.003914905 RMS 0.001168898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001316735 RMS 0.000507898 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06607 0.00204 0.00397 0.00796 0.00916 Eigenvalues --- 0.01101 0.01169 0.01277 0.01811 0.01835 Eigenvalues --- 0.02310 0.02353 0.02506 0.03125 0.03234 Eigenvalues --- 0.03431 0.03556 0.03702 0.03796 0.03895 Eigenvalues --- 0.03930 0.04394 0.04822 0.04934 0.05262 Eigenvalues --- 0.05514 0.07135 0.07479 0.07740 0.07977 Eigenvalues --- 0.08743 0.10287 0.11059 0.11170 0.11782 Eigenvalues --- 0.13309 0.14598 0.16692 0.17267 0.25108 Eigenvalues --- 0.30797 0.31617 0.31796 0.32136 0.33390 Eigenvalues --- 0.34629 0.35217 0.35280 0.35517 0.36240 Eigenvalues --- 0.37092 0.37856 0.38791 0.39297 0.40067 Eigenvalues --- 0.40734 0.44274 0.49464 0.53957 0.61104 Eigenvalues --- 0.67198 1.17417 1.183821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 R7 R2 1 0.58890 0.54207 0.16108 -0.14259 0.12747 D42 R1 R10 D35 D2 1 -0.12670 -0.12617 -0.12451 0.12015 -0.11433 RFO step: Lambda0=5.551485678D-06 Lambda=-3.78965198D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.03852749 RMS(Int)= 0.00057119 Iteration 2 RMS(Cart)= 0.00078043 RMS(Int)= 0.00019807 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63149 -0.00001 0.00000 0.00046 0.00055 2.63204 R2 2.64370 -0.00013 0.00000 -0.00115 -0.00107 2.64263 R3 2.07911 0.00006 0.00000 0.00036 0.00036 2.07947 R4 4.07328 -0.00051 0.00000 -0.00515 -0.00522 4.06806 R5 2.82113 0.00005 0.00000 -0.00088 -0.00094 2.82019 R6 2.08319 0.00011 0.00000 0.00015 0.00015 2.08333 R7 2.65937 0.00030 0.00000 0.00097 0.00076 2.66012 R8 2.82569 -0.00006 0.00000 -0.00212 -0.00225 2.82344 R9 2.06729 0.00012 0.00000 0.00002 0.00002 2.06730 R10 2.63091 0.00005 0.00000 0.00041 0.00039 2.63130 R11 2.07930 0.00006 0.00000 0.00020 0.00020 2.07950 R12 4.14669 -0.00033 0.00000 -0.01270 -0.01273 4.13396 R13 2.80517 -0.00010 0.00000 0.00103 0.00108 2.80625 R14 2.06303 0.00011 0.00000 0.00014 0.00014 2.06317 R15 2.81472 0.00022 0.00000 0.00051 0.00060 2.81532 R16 2.08262 0.00009 0.00000 -0.00004 -0.00004 2.08258 R17 2.87985 0.00000 0.00000 -0.00102 -0.00098 2.87887 R18 2.12568 0.00012 0.00000 0.00045 0.00045 2.12613 R19 2.12230 0.00012 0.00000 0.00009 0.00009 2.12239 R20 2.11966 0.00013 0.00000 0.00007 0.00007 2.11973 R21 2.12665 0.00012 0.00000 0.00078 0.00078 2.12743 R22 2.65981 -0.00001 0.00000 0.00009 0.00013 2.65994 R23 2.30586 -0.00017 0.00000 0.00018 0.00018 2.30603 R24 2.66732 -0.00011 0.00000 -0.00110 -0.00094 2.66639 R25 2.30669 -0.00019 0.00000 0.00006 0.00006 2.30675 A1 2.05659 0.00018 0.00000 0.00292 0.00288 2.05947 A2 2.11143 -0.00020 0.00000 -0.00240 -0.00238 2.10905 A3 2.10343 0.00001 0.00000 -0.00088 -0.00089 2.10253 A4 1.64366 -0.00024 0.00000 0.00754 0.00737 1.65103 A5 2.10276 0.00012 0.00000 0.00173 0.00180 2.10456 A6 2.10021 0.00009 0.00000 -0.00178 -0.00181 2.09840 A7 1.68952 -0.00035 0.00000 -0.01186 -0.01212 1.67740 A8 1.73964 -0.00024 0.00000 -0.00633 -0.00597 1.73366 A9 2.00691 0.00013 0.00000 0.00414 0.00409 2.01100 A10 1.82646 0.00048 0.00000 0.01380 0.01307 1.83953 A11 1.90150 -0.00073 0.00000 -0.03075 -0.03050 1.87100 A12 1.52060 -0.00012 0.00000 0.00375 0.00419 1.52480 A13 1.85536 0.00000 0.00000 0.00268 0.00280 1.85816 A14 2.21065 -0.00009 0.00000 -0.00302 -0.00304 2.20761 A15 2.07188 0.00026 0.00000 0.00614 0.00603 2.07791 A16 2.06522 0.00015 0.00000 -0.00070 -0.00083 2.06439 A17 2.09919 -0.00012 0.00000 0.00000 0.00003 2.09923 A18 2.10922 -0.00010 0.00000 -0.00024 -0.00019 2.10903 A19 1.87495 -0.00005 0.00000 0.00587 0.00501 1.87996 A20 1.87715 0.00001 0.00000 -0.00140 -0.00158 1.87557 A21 2.17733 0.00042 0.00000 0.00817 0.00834 2.18567 A22 1.65092 -0.00032 0.00000 0.00917 0.00978 1.66069 A23 1.62100 -0.00069 0.00000 -0.02335 -0.02317 1.59784 A24 2.12360 0.00010 0.00000 -0.00158 -0.00159 2.12201 A25 1.73718 -0.00029 0.00000 -0.00960 -0.00984 1.72733 A26 2.07575 -0.00016 0.00000 0.00066 0.00073 2.07648 A27 2.08033 0.00039 0.00000 0.00563 0.00558 2.08591 A28 1.60877 0.00003 0.00000 0.01241 0.01225 1.62102 A29 1.72458 -0.00032 0.00000 -0.00836 -0.00802 1.71657 A30 2.05329 -0.00001 0.00000 -0.00403 -0.00404 2.04925 A31 1.98973 -0.00004 0.00000 -0.00158 -0.00166 1.98807 A32 1.87954 -0.00009 0.00000 0.00088 0.00091 1.88045 A33 1.90663 0.00019 0.00000 0.00228 0.00230 1.90894 A34 1.90354 0.00005 0.00000 0.00000 0.00014 1.90368 A35 1.91493 0.00000 0.00000 0.00057 0.00047 1.91540 A36 1.86514 -0.00012 0.00000 -0.00223 -0.00225 1.86290 A37 1.96095 0.00025 0.00000 0.00453 0.00448 1.96543 A38 1.92868 0.00014 0.00000 0.00065 0.00066 1.92934 A39 1.88187 -0.00027 0.00000 -0.00353 -0.00353 1.87835 A40 1.91826 0.00001 0.00000 0.00076 0.00063 1.91890 A41 1.91020 -0.00009 0.00000 -0.00201 -0.00186 1.90834 A42 1.86074 -0.00006 0.00000 -0.00079 -0.00080 1.85994 A43 1.90259 -0.00004 0.00000 0.00092 0.00061 1.90320 A44 2.35046 0.00020 0.00000 -0.00019 -0.00005 2.35041 A45 2.03003 -0.00016 0.00000 -0.00062 -0.00047 2.02955 A46 1.88348 0.00016 0.00000 0.00071 0.00061 1.88409 A47 1.89837 -0.00003 0.00000 0.00111 0.00105 1.89941 A48 2.35653 0.00023 0.00000 -0.00087 -0.00085 2.35569 A49 2.02820 -0.00020 0.00000 -0.00015 -0.00014 2.02806 D1 -1.16822 -0.00027 0.00000 -0.00028 0.00017 -1.16805 D2 0.58434 -0.00081 0.00000 -0.00928 -0.00923 0.57511 D3 -2.97924 0.00015 0.00000 0.00290 0.00304 -2.97620 D4 1.81017 -0.00028 0.00000 -0.00286 -0.00257 1.80760 D5 -2.72045 -0.00082 0.00000 -0.01186 -0.01197 -2.73242 D6 -0.00085 0.00013 0.00000 0.00032 0.00031 -0.00054 D7 -0.05817 0.00057 0.00000 0.01034 0.01035 -0.04782 D8 2.93661 0.00007 0.00000 0.00316 0.00302 2.93963 D9 -3.03734 0.00061 0.00000 0.01306 0.01322 -3.02412 D10 -0.04256 0.00011 0.00000 0.00588 0.00589 -0.03667 D11 1.31450 -0.00089 0.00000 -0.05528 -0.05543 1.25908 D12 -0.66402 -0.00081 0.00000 -0.05175 -0.05157 -0.71560 D13 -2.74839 -0.00095 0.00000 -0.05548 -0.05547 -2.80386 D14 -0.80418 -0.00091 0.00000 -0.05656 -0.05665 -0.86084 D15 -2.78271 -0.00083 0.00000 -0.05302 -0.05280 -2.83551 D16 1.41611 -0.00097 0.00000 -0.05676 -0.05670 1.35941 D17 -2.84386 -0.00090 0.00000 -0.05648 -0.05665 -2.90051 D18 1.46080 -0.00082 0.00000 -0.05295 -0.05280 1.40800 D19 -0.62357 -0.00096 0.00000 -0.05668 -0.05670 -0.68026 D20 -0.42724 0.00048 0.00000 -0.00135 -0.00139 -0.42863 D21 1.68728 0.00045 0.00000 -0.00174 -0.00162 1.68565 D22 -2.57634 0.00036 0.00000 -0.00271 -0.00258 -2.57892 D23 1.29947 0.00000 0.00000 0.00062 0.00022 1.29969 D24 -2.86920 -0.00003 0.00000 0.00024 -0.00002 -2.86921 D25 -0.84963 -0.00012 0.00000 -0.00073 -0.00097 -0.85060 D26 3.11500 -0.00042 0.00000 -0.01158 -0.01176 3.10324 D27 -1.05367 -0.00045 0.00000 -0.01197 -0.01199 -1.06566 D28 0.96590 -0.00054 0.00000 -0.01294 -0.01295 0.95295 D29 -0.35300 0.00094 0.00000 0.06184 0.06221 -0.29079 D30 -2.11218 0.00132 0.00000 0.04991 0.04998 -2.06220 D31 1.50346 0.00021 0.00000 0.03996 0.03990 1.54336 D32 1.65801 0.00034 0.00000 0.03452 0.03485 1.69287 D33 -0.10117 0.00071 0.00000 0.02258 0.02262 -0.07855 D34 -2.76872 -0.00040 0.00000 0.01264 0.01254 -2.75617 D35 -2.05407 0.00075 0.00000 0.04724 0.04762 -2.00645 D36 2.46994 0.00113 0.00000 0.03531 0.03538 2.50532 D37 -0.19761 0.00002 0.00000 0.02536 0.02530 -0.17231 D38 2.08131 -0.00060 0.00000 -0.02863 -0.02922 2.05209 D39 -1.04326 -0.00074 0.00000 -0.03743 -0.03789 -1.08115 D40 0.12181 -0.00082 0.00000 -0.03179 -0.03173 0.09008 D41 -3.00277 -0.00096 0.00000 -0.04059 -0.04039 -3.04316 D42 -2.50317 -0.00106 0.00000 -0.03987 -0.03994 -2.54311 D43 0.65544 -0.00121 0.00000 -0.04866 -0.04860 0.60684 D44 1.10306 -0.00004 0.00000 0.01003 0.00966 1.11272 D45 -0.60497 0.00014 0.00000 0.00094 0.00089 -0.60408 D46 2.94908 -0.00048 0.00000 -0.00410 -0.00427 2.94481 D47 -1.89084 0.00046 0.00000 0.01723 0.01701 -1.87383 D48 2.68431 0.00064 0.00000 0.00814 0.00825 2.69256 D49 -0.04483 0.00003 0.00000 0.00310 0.00308 -0.04175 D50 -0.67866 -0.00090 0.00000 -0.06032 -0.06019 -0.73885 D51 1.41259 -0.00109 0.00000 -0.05831 -0.05824 1.35434 D52 -2.80398 -0.00114 0.00000 -0.06104 -0.06102 -2.86500 D53 1.24152 -0.00102 0.00000 -0.05730 -0.05724 1.18427 D54 -2.95042 -0.00121 0.00000 -0.05530 -0.05530 -3.00572 D55 -0.88380 -0.00125 0.00000 -0.05803 -0.05808 -0.94188 D56 -2.91054 -0.00104 0.00000 -0.06084 -0.06077 -2.97131 D57 -0.81929 -0.00124 0.00000 -0.05884 -0.05883 -0.87812 D58 1.24733 -0.00128 0.00000 -0.06157 -0.06160 1.18572 D59 0.04938 -0.00040 0.00000 -0.00645 -0.00658 0.04280 D60 -3.10735 -0.00006 0.00000 0.00113 0.00091 -3.10644 D61 -1.86888 -0.00023 0.00000 -0.01579 -0.01520 -1.88409 D62 1.25757 0.00012 0.00000 -0.00821 -0.00770 1.24986 D63 2.73459 0.00077 0.00000 0.00633 0.00632 2.74091 D64 -0.42214 0.00112 0.00000 0.01391 0.01381 -0.40833 D65 0.70950 -0.00045 0.00000 -0.01075 -0.01069 0.69881 D66 2.85894 -0.00015 0.00000 -0.00606 -0.00615 2.85279 D67 -1.39688 -0.00031 0.00000 -0.00869 -0.00877 -1.40565 D68 -1.07324 -0.00010 0.00000 -0.00690 -0.00649 -1.07973 D69 1.07620 0.00019 0.00000 -0.00221 -0.00195 1.07424 D70 3.10356 0.00003 0.00000 -0.00484 -0.00457 3.09899 D71 -2.83820 0.00025 0.00000 -0.00354 -0.00339 -2.84159 D72 -0.68876 0.00054 0.00000 0.00116 0.00115 -0.68762 D73 1.33860 0.00038 0.00000 -0.00147 -0.00148 1.33713 D74 -0.19366 0.00008 0.00000 0.01056 0.01058 -0.18308 D75 -2.34893 -0.00028 0.00000 0.00597 0.00607 -2.34286 D76 1.89632 -0.00016 0.00000 0.00766 0.00775 1.90407 D77 -2.29479 0.00019 0.00000 0.01048 0.01041 -2.28438 D78 1.83312 -0.00017 0.00000 0.00589 0.00590 1.83902 D79 -0.20481 -0.00005 0.00000 0.00758 0.00758 -0.19723 D80 1.95092 0.00031 0.00000 0.01284 0.01276 1.96368 D81 -0.20435 -0.00005 0.00000 0.00826 0.00825 -0.19610 D82 -2.24228 0.00007 0.00000 0.00995 0.00994 -2.23235 D83 -0.09132 0.00056 0.00000 0.02797 0.02781 -0.06350 D84 3.03677 0.00068 0.00000 0.03495 0.03469 3.07146 D85 0.02802 -0.00011 0.00000 -0.01384 -0.01364 0.01438 D86 -3.10165 -0.00039 0.00000 -0.01980 -0.01954 -3.12119 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.201659 0.001800 NO RMS Displacement 0.038540 0.001200 NO Predicted change in Energy=-1.490676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595724 -0.613652 1.259784 2 6 0 -1.766912 0.768266 1.229208 3 6 0 0.235007 1.175139 0.550239 4 6 0 -1.410644 -1.279303 0.043958 5 6 0 0.264866 0.761104 -0.794839 6 6 0 -1.465599 -0.534273 -1.131099 7 6 0 -2.460095 1.422257 0.080735 8 6 0 -2.406818 0.617729 -1.211840 9 6 0 1.149326 0.258422 1.295881 10 8 0 1.790866 -0.595799 0.379360 11 6 0 1.269292 -0.327234 -0.903889 12 8 0 1.709968 -1.006122 -1.817659 13 8 0 1.433809 0.100613 2.472018 14 1 0 -1.450856 -1.143168 2.213474 15 1 0 -1.759492 1.349335 2.166068 16 1 0 0.096162 2.197773 0.913161 17 1 0 -1.084638 -2.330248 0.030830 18 1 0 0.001992 1.384550 -1.651695 19 1 0 -3.535407 1.577884 0.372860 20 1 0 -2.020130 2.441673 -0.088459 21 1 0 -2.135476 1.288389 -2.069058 22 1 0 -3.430231 0.206496 -1.437481 23 1 0 -1.141117 -0.991828 -2.079719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392816 0.000000 3 C 2.656088 2.152725 0.000000 4 C 1.398420 2.392548 2.998129 0.000000 5 C 3.094063 2.867916 1.407676 2.770231 0.000000 6 C 2.395737 2.712646 2.939566 1.392426 2.187598 7 C 2.506436 1.492380 2.746831 2.898470 2.937544 8 C 2.878037 2.528014 3.224107 2.483571 2.707830 9 C 2.880472 2.961221 1.494098 3.238110 2.325095 10 O 3.499208 3.903934 2.363497 3.290797 2.355548 11 C 3.601643 3.868948 2.332671 2.997818 1.485006 12 O 4.533463 4.951822 3.541235 3.643963 2.501513 13 O 3.340323 3.497850 2.506983 3.986297 3.532001 14 H 1.100408 2.173074 3.314066 2.174155 3.952202 15 H 2.168291 1.102453 2.572795 3.396289 3.634695 16 H 3.299505 2.369477 1.093970 3.887935 2.238245 17 H 2.172151 3.391519 3.781401 1.100426 3.472658 18 H 3.875851 3.436340 2.224109 3.459320 1.091782 19 H 3.058077 2.125179 3.796009 3.575795 4.058660 20 H 3.366436 2.144915 2.664148 3.772887 2.923096 21 H 3.871729 3.359305 3.534506 3.403419 2.768268 22 H 3.363525 3.192718 4.280569 2.912215 3.791348 23 H 3.391455 3.799809 3.675070 2.159929 2.588528 6 7 8 9 10 6 C 0.000000 7 C 2.507105 0.000000 8 C 1.489806 1.523435 0.000000 9 C 3.654645 3.982338 4.366226 0.000000 10 O 3.590242 4.715125 4.650282 1.407579 0.000000 11 C 2.752112 4.235391 3.808093 2.279555 1.410991 12 O 3.283022 5.185591 4.466748 3.406981 2.236471 13 O 4.668201 4.756834 5.346834 1.220300 2.234210 14 H 3.399580 3.485477 3.968299 3.093118 3.764618 15 H 3.808630 2.201085 3.516324 3.226227 4.425033 16 H 3.752622 2.798001 3.643772 2.239801 3.310742 17 H 2.172726 3.996958 3.461641 3.645842 3.376139 18 H 2.471179 3.010749 2.565902 3.357490 3.353660 19 H 3.317711 1.125101 2.169535 4.953753 5.752749 20 H 3.201696 1.123123 2.176760 4.090040 4.895792 21 H 2.156525 2.178281 1.121711 4.813893 4.996107 22 H 2.121883 2.173527 1.125789 5.333508 5.586094 23 H 1.102054 3.497866 2.223935 4.266606 3.847134 11 12 13 14 15 11 C 0.000000 12 O 1.220680 0.000000 13 O 3.406885 4.438745 0.000000 14 H 4.216978 5.124414 3.152004 0.000000 15 H 4.626991 5.784065 3.442395 2.511986 0.000000 16 H 3.324690 4.508513 2.935543 3.904608 2.394384 17 H 3.229049 3.602782 4.267443 2.511416 4.307435 18 H 2.257314 2.942794 4.550121 4.841452 4.204685 19 H 5.323973 6.244150 5.593022 3.890673 2.534107 20 H 4.376308 5.365729 4.895539 4.298145 2.518735 21 H 3.944655 4.485022 5.896777 4.972048 4.252219 22 H 4.759738 5.294962 6.241337 4.366806 4.133160 23 H 2.763030 2.863139 5.342470 4.307012 4.887753 16 17 18 19 20 16 H 0.000000 17 H 4.761909 0.000000 18 H 2.692338 4.220353 0.000000 19 H 3.723503 4.625662 4.080367 0.000000 20 H 2.354022 4.864217 2.765899 1.804165 0.000000 21 H 3.834164 4.313737 2.179957 2.829590 2.294808 22 H 4.682537 3.754040 3.635087 2.273566 2.967198 23 H 4.545519 2.499795 2.671530 4.283828 4.065305 21 22 23 21 H 0.000000 22 H 1.801603 0.000000 23 H 2.487619 2.662422 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973873 -1.019593 1.257270 2 6 0 1.458146 -1.359123 -0.003737 3 6 0 -0.300440 -0.690239 -1.049776 4 6 0 0.791037 0.336184 1.547128 5 6 0 -0.260231 0.715490 -0.987658 6 6 0 1.156869 1.272069 0.583211 7 6 0 2.416529 -0.463510 -0.715479 8 6 0 2.338671 0.994387 -0.280362 9 6 0 -1.483406 -1.116116 -0.242590 10 8 0 -2.186583 0.027504 0.180438 11 6 0 -1.465504 1.163367 -0.244715 12 8 0 -1.934985 2.246774 0.064928 13 8 0 -1.937169 -2.191712 0.112835 14 1 0 0.597241 -1.792665 1.943861 15 1 0 1.469637 -2.412514 -0.328756 16 1 0 0.022818 -1.313837 -1.888466 17 1 0 0.238005 0.641207 2.448269 18 1 0 0.240051 1.363766 -1.709770 19 1 0 3.455298 -0.849974 -0.521942 20 1 0 2.244581 -0.538673 -1.822813 21 1 0 2.333699 1.662799 -1.181159 22 1 0 3.260948 1.257239 0.309312 23 1 0 0.854352 2.324640 0.706101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557164 0.8561887 0.6506522 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4454812259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.490358732184E-01 A.U. after 15 cycles Convg = 0.3601D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.06D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=2.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.88D-03 Max=7.60D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.03D-03 Max=3.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.86D-04 Max=4.75D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.19D-05 Max=7.81D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.69D-05 Max=3.52D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.86D-06 Max=1.03D-04 LinEq1: Iter= 8 NonCon= 53 RMS=1.02D-06 Max=1.21D-05 LinEq1: Iter= 9 NonCon= 14 RMS=1.44D-07 Max=1.57D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.10D-08 Max=3.11D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.34D-09 Max=4.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268294 -0.000039573 -0.001087782 2 6 -0.001724608 -0.001094130 0.000808282 3 6 0.000708700 0.001828657 -0.000455223 4 6 -0.000440199 -0.000358811 -0.000231905 5 6 0.002486833 0.000322475 0.000389830 6 6 -0.000855530 -0.000822707 -0.000214063 7 6 0.000854317 0.000626746 -0.000051406 8 6 0.000758800 0.000591082 0.001172596 9 6 -0.000807331 -0.000128617 0.000803900 10 8 -0.000963552 -0.000886044 0.000058147 11 6 -0.001183766 -0.001183392 0.000951449 12 8 0.000428032 0.000398173 0.000079785 13 8 0.001155993 0.000950352 -0.000271824 14 1 0.000574244 0.000141149 0.000025207 15 1 0.000955876 -0.000556675 0.000411359 16 1 -0.002014217 -0.000023486 -0.000484597 17 1 0.000330197 0.000068770 0.000065420 18 1 0.000203362 -0.001283224 -0.001086158 19 1 -0.000062085 -0.000031285 0.000045453 20 1 -0.000286045 0.000202617 -0.000001484 21 1 -0.000203884 -0.000014588 -0.000168330 22 1 -0.000044149 -0.000064875 -0.000000822 23 1 -0.000139284 0.001357386 -0.000757834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486833 RMS 0.000788460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000936621 RMS 0.000361270 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06610 0.00181 0.00409 0.00802 0.00908 Eigenvalues --- 0.01096 0.01170 0.01269 0.01810 0.01836 Eigenvalues --- 0.02305 0.02370 0.02501 0.03128 0.03280 Eigenvalues --- 0.03427 0.03547 0.03701 0.03787 0.03894 Eigenvalues --- 0.03922 0.04394 0.04858 0.04954 0.05252 Eigenvalues --- 0.05631 0.07150 0.07420 0.07748 0.07990 Eigenvalues --- 0.08751 0.10328 0.11069 0.11156 0.11779 Eigenvalues --- 0.13315 0.14572 0.16710 0.17268 0.25134 Eigenvalues --- 0.30797 0.31581 0.31774 0.32137 0.33472 Eigenvalues --- 0.34625 0.35201 0.35277 0.35514 0.36223 Eigenvalues --- 0.37130 0.37862 0.38858 0.39369 0.40127 Eigenvalues --- 0.40703 0.44269 0.49560 0.53925 0.61001 Eigenvalues --- 0.67236 1.17425 1.183731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 R7 R2 1 0.58822 0.54506 0.15728 -0.14359 0.12734 R1 D42 R10 D35 D2 1 -0.12661 -0.12523 -0.12462 0.11781 -0.11423 RFO step: Lambda0=3.972883005D-06 Lambda=-2.57096424D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.03805780 RMS(Int)= 0.00054837 Iteration 2 RMS(Cart)= 0.00076468 RMS(Int)= 0.00019043 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00019043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63204 -0.00008 0.00000 0.00015 0.00024 2.63228 R2 2.64263 -0.00008 0.00000 -0.00085 -0.00077 2.64187 R3 2.07947 0.00003 0.00000 0.00024 0.00024 2.07971 R4 4.06806 -0.00017 0.00000 0.00033 0.00027 4.06833 R5 2.82019 0.00008 0.00000 -0.00081 -0.00085 2.81934 R6 2.08333 0.00006 0.00000 0.00008 0.00008 2.08341 R7 2.66012 0.00023 0.00000 0.00071 0.00051 2.66063 R8 2.82344 0.00000 0.00000 -0.00212 -0.00222 2.82121 R9 2.06730 0.00007 0.00000 -0.00022 -0.00022 2.06708 R10 2.63130 0.00001 0.00000 0.00039 0.00038 2.63169 R11 2.07950 0.00003 0.00000 0.00012 0.00012 2.07962 R12 4.13396 -0.00009 0.00000 -0.01277 -0.01280 4.12116 R13 2.80625 -0.00002 0.00000 0.00148 0.00152 2.80777 R14 2.06317 0.00007 0.00000 0.00035 0.00035 2.06352 R15 2.81532 0.00010 0.00000 0.00032 0.00038 2.81571 R16 2.08258 0.00005 0.00000 0.00002 0.00002 2.08261 R17 2.87887 0.00001 0.00000 -0.00064 -0.00061 2.87827 R18 2.12613 0.00007 0.00000 0.00038 0.00038 2.12651 R19 2.12239 0.00007 0.00000 -0.00004 -0.00004 2.12235 R20 2.11973 0.00007 0.00000 0.00009 0.00009 2.11982 R21 2.12743 0.00006 0.00000 0.00054 0.00054 2.12797 R22 2.65994 0.00002 0.00000 0.00039 0.00043 2.66037 R23 2.30603 -0.00012 0.00000 0.00013 0.00013 2.30617 R24 2.66639 -0.00009 0.00000 -0.00109 -0.00096 2.66542 R25 2.30675 -0.00013 0.00000 0.00001 0.00001 2.30676 A1 2.05947 0.00013 0.00000 0.00217 0.00212 2.06160 A2 2.10905 -0.00012 0.00000 -0.00158 -0.00155 2.10750 A3 2.10253 -0.00001 0.00000 -0.00085 -0.00085 2.10168 A4 1.65103 -0.00012 0.00000 0.00825 0.00807 1.65910 A5 2.10456 0.00006 0.00000 0.00043 0.00050 2.10505 A6 2.09840 0.00004 0.00000 -0.00193 -0.00195 2.09645 A7 1.67740 -0.00022 0.00000 -0.00958 -0.00982 1.66758 A8 1.73366 -0.00016 0.00000 -0.00550 -0.00516 1.72851 A9 2.01100 0.00010 0.00000 0.00399 0.00395 2.01495 A10 1.83953 0.00030 0.00000 0.01132 0.01056 1.85009 A11 1.87100 -0.00050 0.00000 -0.02909 -0.02880 1.84220 A12 1.52480 -0.00003 0.00000 0.00389 0.00431 1.52911 A13 1.85816 -0.00003 0.00000 0.00241 0.00251 1.86067 A14 2.20761 -0.00004 0.00000 -0.00205 -0.00206 2.20555 A15 2.07791 0.00018 0.00000 0.00590 0.00579 2.08370 A16 2.06439 0.00009 0.00000 -0.00075 -0.00087 2.06352 A17 2.09923 -0.00007 0.00000 0.00019 0.00023 2.09946 A18 2.10903 -0.00006 0.00000 -0.00014 -0.00008 2.10895 A19 1.87996 -0.00005 0.00000 0.00457 0.00372 1.88368 A20 1.87557 0.00000 0.00000 -0.00162 -0.00176 1.87381 A21 2.18567 0.00026 0.00000 0.00585 0.00600 2.19168 A22 1.66069 -0.00011 0.00000 0.01318 0.01372 1.67442 A23 1.59784 -0.00045 0.00000 -0.01837 -0.01815 1.57969 A24 2.12201 0.00004 0.00000 -0.00286 -0.00283 2.11918 A25 1.72733 -0.00022 0.00000 -0.00933 -0.00956 1.71777 A26 2.07648 -0.00011 0.00000 0.00145 0.00152 2.07800 A27 2.08591 0.00025 0.00000 0.00395 0.00393 2.08983 A28 1.62102 0.00011 0.00000 0.01225 0.01208 1.63310 A29 1.71657 -0.00021 0.00000 -0.00585 -0.00552 1.71105 A30 2.04925 -0.00001 0.00000 -0.00418 -0.00418 2.04507 A31 1.98807 -0.00005 0.00000 -0.00147 -0.00156 1.98651 A32 1.88045 -0.00004 0.00000 0.00041 0.00044 1.88090 A33 1.90894 0.00013 0.00000 0.00237 0.00240 1.91133 A34 1.90368 0.00003 0.00000 0.00011 0.00025 1.90393 A35 1.91540 0.00001 0.00000 0.00055 0.00046 1.91586 A36 1.86290 -0.00009 0.00000 -0.00205 -0.00207 1.86083 A37 1.96543 0.00017 0.00000 0.00435 0.00426 1.96969 A38 1.92934 0.00007 0.00000 -0.00029 -0.00026 1.92909 A39 1.87835 -0.00017 0.00000 -0.00273 -0.00271 1.87564 A40 1.91890 0.00001 0.00000 0.00049 0.00039 1.91929 A41 1.90834 -0.00007 0.00000 -0.00175 -0.00160 1.90675 A42 1.85994 -0.00003 0.00000 -0.00044 -0.00045 1.85949 A43 1.90320 -0.00001 0.00000 0.00048 0.00023 1.90343 A44 2.35041 0.00012 0.00000 0.00006 0.00017 2.35058 A45 2.02955 -0.00010 0.00000 -0.00050 -0.00038 2.02917 A46 1.88409 0.00009 0.00000 0.00034 0.00027 1.88436 A47 1.89941 0.00000 0.00000 0.00100 0.00094 1.90036 A48 2.35569 0.00013 0.00000 -0.00101 -0.00099 2.35470 A49 2.02806 -0.00013 0.00000 0.00004 0.00006 2.02813 D1 -1.16805 -0.00015 0.00000 0.00203 0.00246 -1.16559 D2 0.57511 -0.00047 0.00000 -0.00409 -0.00404 0.57107 D3 -2.97620 0.00010 0.00000 0.00384 0.00399 -2.97221 D4 1.80760 -0.00017 0.00000 0.00023 0.00050 1.80811 D5 -2.73242 -0.00049 0.00000 -0.00589 -0.00600 -2.73842 D6 -0.00054 0.00008 0.00000 0.00204 0.00203 0.00149 D7 -0.04782 0.00036 0.00000 0.00914 0.00915 -0.03867 D8 2.93963 0.00005 0.00000 0.00412 0.00398 2.94361 D9 -3.02412 0.00039 0.00000 0.01101 0.01117 -3.01295 D10 -0.03667 0.00008 0.00000 0.00599 0.00600 -0.03067 D11 1.25908 -0.00072 0.00000 -0.05596 -0.05607 1.20300 D12 -0.71560 -0.00060 0.00000 -0.05127 -0.05115 -0.76674 D13 -2.80386 -0.00072 0.00000 -0.05519 -0.05519 -2.85905 D14 -0.86084 -0.00072 0.00000 -0.05631 -0.05638 -0.91721 D15 -2.83551 -0.00061 0.00000 -0.05162 -0.05145 -2.88696 D16 1.35941 -0.00072 0.00000 -0.05554 -0.05549 1.30392 D17 -2.90051 -0.00073 0.00000 -0.05703 -0.05716 -2.95767 D18 1.40800 -0.00062 0.00000 -0.05234 -0.05223 1.35577 D19 -0.68026 -0.00074 0.00000 -0.05626 -0.05627 -0.73653 D20 -0.42863 0.00024 0.00000 -0.01001 -0.01005 -0.43868 D21 1.68565 0.00023 0.00000 -0.01052 -0.01041 1.67524 D22 -2.57892 0.00017 0.00000 -0.01148 -0.01136 -2.59028 D23 1.29969 -0.00002 0.00000 -0.00609 -0.00648 1.29321 D24 -2.86921 -0.00003 0.00000 -0.00660 -0.00685 -2.87606 D25 -0.85060 -0.00009 0.00000 -0.00756 -0.00779 -0.85839 D26 3.10324 -0.00028 0.00000 -0.01628 -0.01644 3.08680 D27 -1.06566 -0.00030 0.00000 -0.01680 -0.01681 -1.08247 D28 0.95295 -0.00036 0.00000 -0.01776 -0.01776 0.93520 D29 -0.29079 0.00079 0.00000 0.06319 0.06347 -0.22732 D30 -2.06220 0.00093 0.00000 0.04732 0.04735 -2.01485 D31 1.54336 0.00028 0.00000 0.04553 0.04545 1.58881 D32 1.69287 0.00034 0.00000 0.03643 0.03671 1.72957 D33 -0.07855 0.00049 0.00000 0.02056 0.02059 -0.05796 D34 -2.75617 -0.00016 0.00000 0.01877 0.01869 -2.73749 D35 -2.00645 0.00061 0.00000 0.05000 0.05033 -1.95613 D36 2.50532 0.00076 0.00000 0.03413 0.03421 2.53953 D37 -0.17231 0.00011 0.00000 0.03234 0.03231 -0.14000 D38 2.05209 -0.00047 0.00000 -0.02702 -0.02760 2.02449 D39 -1.08115 -0.00057 0.00000 -0.03420 -0.03466 -1.11581 D40 0.09008 -0.00057 0.00000 -0.02800 -0.02792 0.06216 D41 -3.04316 -0.00067 0.00000 -0.03518 -0.03498 -3.07814 D42 -2.54311 -0.00074 0.00000 -0.03745 -0.03751 -2.58062 D43 0.60684 -0.00085 0.00000 -0.04462 -0.04457 0.56226 D44 1.11272 0.00003 0.00000 0.01063 0.01026 1.12298 D45 -0.60408 0.00006 0.00000 0.00141 0.00136 -0.60272 D46 2.94481 -0.00028 0.00000 -0.00095 -0.00111 2.94369 D47 -1.87383 0.00034 0.00000 0.01565 0.01543 -1.85840 D48 2.69256 0.00037 0.00000 0.00643 0.00653 2.69909 D49 -0.04175 0.00003 0.00000 0.00407 0.00406 -0.03768 D50 -0.73885 -0.00072 0.00000 -0.06012 -0.06001 -0.79886 D51 1.35434 -0.00084 0.00000 -0.05743 -0.05740 1.29695 D52 -2.86500 -0.00086 0.00000 -0.06012 -0.06010 -2.92510 D53 1.18427 -0.00077 0.00000 -0.05596 -0.05588 1.12839 D54 -3.00572 -0.00089 0.00000 -0.05328 -0.05327 -3.05899 D55 -0.94188 -0.00091 0.00000 -0.05596 -0.05597 -0.99785 D56 -2.97131 -0.00079 0.00000 -0.05995 -0.05989 -3.03120 D57 -0.87812 -0.00091 0.00000 -0.05726 -0.05728 -0.93540 D58 1.18572 -0.00094 0.00000 -0.05995 -0.05998 1.12574 D59 0.04280 -0.00026 0.00000 -0.00681 -0.00693 0.03587 D60 -3.10644 -0.00003 0.00000 -0.00086 -0.00107 -3.10751 D61 -1.88409 -0.00016 0.00000 -0.01621 -0.01562 -1.89971 D62 1.24986 0.00007 0.00000 -0.01026 -0.00976 1.24010 D63 2.74091 0.00044 0.00000 -0.00231 -0.00230 2.73861 D64 -0.40833 0.00066 0.00000 0.00364 0.00356 -0.40477 D65 0.69881 -0.00029 0.00000 -0.01494 -0.01489 0.68393 D66 2.85279 -0.00010 0.00000 -0.01137 -0.01147 2.84132 D67 -1.40565 -0.00020 0.00000 -0.01361 -0.01369 -1.41934 D68 -1.07973 -0.00008 0.00000 -0.01147 -0.01108 -1.09081 D69 1.07424 0.00011 0.00000 -0.00790 -0.00766 1.06658 D70 3.09899 0.00001 0.00000 -0.01014 -0.00989 3.08910 D71 -2.84159 0.00011 0.00000 -0.01078 -0.01064 -2.85223 D72 -0.68762 0.00030 0.00000 -0.00721 -0.00722 -0.69484 D73 1.33713 0.00020 0.00000 -0.00945 -0.00944 1.32768 D74 -0.18308 0.00010 0.00000 0.01825 0.01827 -0.16481 D75 -2.34286 -0.00012 0.00000 0.01516 0.01525 -2.32761 D76 1.90407 -0.00005 0.00000 0.01642 0.01650 1.92057 D77 -2.28438 0.00015 0.00000 0.01862 0.01856 -2.26583 D78 1.83902 -0.00007 0.00000 0.01552 0.01554 1.85456 D79 -0.19723 0.00000 0.00000 0.01679 0.01679 -0.18044 D80 1.96368 0.00023 0.00000 0.02072 0.02064 1.98432 D81 -0.19610 0.00001 0.00000 0.01762 0.01762 -0.17848 D82 -2.23235 0.00008 0.00000 0.01888 0.01887 -2.21348 D83 -0.06350 0.00040 0.00000 0.02390 0.02373 -0.03978 D84 3.07146 0.00049 0.00000 0.02960 0.02933 3.10079 D85 0.01438 -0.00010 0.00000 -0.01103 -0.01084 0.00354 D86 -3.12119 -0.00028 0.00000 -0.01572 -0.01545 -3.13664 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.198173 0.001800 NO RMS Displacement 0.038065 0.001200 NO Predicted change in Energy=-1.044872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578918 -0.633796 1.238931 2 6 0 -1.754905 0.747972 1.233190 3 6 0 0.229226 1.189129 0.523650 4 6 0 -1.411470 -1.281828 0.011551 5 6 0 0.274942 0.735279 -0.808357 6 6 0 -1.476670 -0.517891 -1.151016 7 6 0 -2.463979 1.418809 0.104894 8 6 0 -2.411243 0.641379 -1.203806 9 6 0 1.140650 0.303935 1.307586 10 8 0 1.771113 -0.598953 0.430527 11 6 0 1.267579 -0.368757 -0.866747 12 8 0 1.713621 -1.080786 -1.752262 13 8 0 1.435533 0.205482 2.487695 14 1 0 -1.415088 -1.176273 2.182360 15 1 0 -1.729891 1.312773 2.179692 16 1 0 0.068199 2.219867 0.852531 17 1 0 -1.086188 -2.332623 -0.021498 18 1 0 0.033513 1.331003 -1.691094 19 1 0 -3.538886 1.556361 0.408138 20 1 0 -2.038914 2.447241 -0.046776 21 1 0 -2.137979 1.328879 -2.047024 22 1 0 -3.436440 0.238637 -1.437919 23 1 0 -1.165656 -0.957835 -2.112407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392942 0.000000 3 C 2.665345 2.152868 0.000000 4 C 1.398015 2.393832 3.009942 0.000000 5 C 3.082622 2.878950 1.407946 2.754080 0.000000 6 C 2.394940 2.713717 2.937431 1.392628 2.180824 7 C 2.506503 1.491931 2.735226 2.899987 2.966973 8 C 2.878507 2.526082 3.202532 2.485028 2.716761 9 C 2.877517 2.930348 1.492922 3.272257 2.326526 10 O 3.446367 3.858922 2.362906 3.281874 2.356595 11 C 3.550587 3.846066 2.332035 2.963513 1.485811 12 O 4.470778 4.928281 3.540581 3.594113 2.501769 13 O 3.369082 3.470875 2.506035 4.055713 3.534348 14 H 1.100536 2.172353 3.324186 2.173376 3.931237 15 H 2.167246 1.102494 2.568249 3.396201 3.644351 16 H 3.317482 2.373833 1.093853 3.893396 2.237251 17 H 2.171976 3.392859 3.798715 1.100488 3.447296 18 H 3.878842 3.477039 2.227896 3.437129 1.091970 19 H 3.054256 2.125275 3.787726 3.569103 4.086480 20 H 3.370078 2.146273 2.655690 3.781936 2.977372 21 H 3.868093 3.353208 3.497364 3.403136 2.776481 22 H 3.372989 3.197156 4.264774 2.917752 3.797020 23 H 3.392235 3.801317 3.674771 2.162544 2.577305 6 7 8 9 10 6 C 0.000000 7 C 2.510557 0.000000 8 C 1.490007 1.523114 0.000000 9 C 3.683814 3.960146 4.363130 0.000000 10 O 3.613301 4.702489 4.658495 1.407808 0.000000 11 C 2.762960 4.250176 3.829845 2.279550 1.410481 12 O 3.294890 5.210503 4.503461 3.407113 2.236076 13 O 4.716398 4.728223 5.349287 1.220371 2.234205 14 H 3.398331 3.485754 3.970177 3.080266 3.681589 15 H 3.809077 2.203387 3.516116 3.165174 4.355606 16 H 3.727752 2.759090 3.587169 2.242325 3.320203 17 H 2.172911 3.998440 3.463858 3.698204 3.372553 18 H 2.447599 3.077458 2.586477 3.357485 3.353395 19 H 3.314547 1.125301 2.169593 4.927031 5.730792 20 H 3.213638 1.123101 2.176806 4.066655 4.901369 21 H 2.156553 2.178328 1.121760 4.801388 5.013562 22 H 2.120224 2.172271 1.126072 5.337772 5.595647 23 H 1.102067 3.500072 2.221380 4.313637 3.901272 11 12 13 14 15 11 C 0.000000 12 O 1.220687 0.000000 13 O 3.407380 4.439488 0.000000 14 H 4.140753 5.027841 3.182533 0.000000 15 H 4.592729 5.748666 3.367620 2.508876 0.000000 16 H 3.330976 4.515160 2.932765 3.937302 2.411908 17 H 3.179848 3.521586 4.370024 2.510441 4.306798 18 H 2.256468 2.939937 4.549147 4.836168 4.253576 19 H 5.332308 6.261845 5.558262 3.889174 2.543660 20 H 4.419851 5.425603 4.849825 4.299774 2.517871 21 H 3.984074 4.552823 5.881810 4.968505 4.246402 22 H 4.777338 5.325676 6.256810 4.381124 4.141641 23 H 2.796303 2.904317 5.411139 4.307546 4.888368 16 17 18 19 20 16 H 0.000000 17 H 4.777207 0.000000 18 H 2.694682 4.178927 0.000000 19 H 3.694426 4.617848 4.149649 0.000000 20 H 2.302254 4.873954 2.871362 1.802922 0.000000 21 H 3.750800 4.314582 2.200470 2.835860 2.293804 22 H 4.631839 3.760493 3.646633 2.270422 2.960792 23 H 4.517858 2.503649 2.618069 4.278615 4.077248 21 22 23 21 H 0.000000 22 H 1.801566 0.000000 23 H 2.485709 2.653854 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936366 -0.949161 1.306781 2 6 0 1.419043 -1.370179 0.069827 3 6 0 -0.296934 -0.697301 -1.042603 4 6 0 0.797588 0.424385 1.527143 5 6 0 -0.260035 0.709508 -0.999732 6 6 0 1.193228 1.296987 0.516477 7 6 0 2.409850 -0.544472 -0.680084 8 6 0 2.363665 0.937789 -0.332744 9 6 0 -1.483862 -1.117676 -0.240540 10 8 0 -2.174995 0.029415 0.193559 11 6 0 -1.458668 1.161726 -0.247129 12 8 0 -1.927670 2.247451 0.055053 13 8 0 -1.953068 -2.191744 0.099358 14 1 0 0.525836 -1.673265 2.026722 15 1 0 1.392115 -2.438825 -0.199921 16 1 0 0.045907 -1.330349 -1.866147 17 1 0 0.251056 0.792721 2.408451 18 1 0 0.228996 1.354779 -1.732447 19 1 0 3.435736 -0.944857 -0.448671 20 1 0 2.253180 -0.681090 -1.783780 21 1 0 2.371640 1.551660 -1.271597 22 1 0 3.293584 1.214253 0.238971 23 1 0 0.926366 2.364351 0.580284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564252 0.8571870 0.6509947 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5436785008 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500821979632E-01 A.U. after 15 cycles Convg = 0.3652D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=2.65D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=7.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.98D-03 Max=2.90D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.80D-04 Max=4.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.83D-05 Max=7.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.46D-05 Max=2.88D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.94D-06 Max=8.62D-05 LinEq1: Iter= 8 NonCon= 52 RMS=9.38D-07 Max=1.34D-05 LinEq1: Iter= 9 NonCon= 12 RMS=1.40D-07 Max=1.69D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.81D-08 Max=2.92D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=4.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006429 0.000022545 -0.000712231 2 6 -0.000938308 -0.000776401 0.000532640 3 6 0.000602913 0.001510035 -0.000406795 4 6 -0.000151991 -0.000256440 -0.000185060 5 6 0.001455553 -0.000143113 0.000274206 6 6 -0.000604284 -0.000400628 -0.000132782 7 6 0.000427439 0.000437420 0.000032694 8 6 0.000432903 0.000290656 0.000786584 9 6 -0.000499168 -0.000037139 0.000571419 10 8 -0.000621451 -0.000579278 0.000043020 11 6 -0.000688430 -0.000700136 0.000679874 12 8 0.000241630 0.000224269 0.000057091 13 8 0.000773198 0.000622951 -0.000222858 14 1 0.000328737 0.000083635 0.000003592 15 1 0.000673133 -0.000431471 0.000279983 16 1 -0.001418194 -0.000056734 -0.000372634 17 1 0.000193686 0.000046018 0.000039122 18 1 0.000378804 -0.000793806 -0.000695270 19 1 -0.000040978 -0.000117921 0.000031542 20 1 -0.000281582 0.000166064 0.000023679 21 1 -0.000019785 -0.000010967 -0.000066577 22 1 -0.000027536 0.000027164 -0.000062962 23 1 -0.000209858 0.000873276 -0.000498276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510035 RMS 0.000518897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000648828 RMS 0.000247354 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06614 0.00160 0.00418 0.00807 0.00898 Eigenvalues --- 0.01092 0.01170 0.01263 0.01809 0.01835 Eigenvalues --- 0.02300 0.02375 0.02498 0.03122 0.03330 Eigenvalues --- 0.03425 0.03538 0.03701 0.03777 0.03880 Eigenvalues --- 0.03907 0.04391 0.04883 0.04965 0.05226 Eigenvalues --- 0.05721 0.07167 0.07343 0.07770 0.07996 Eigenvalues --- 0.08754 0.10361 0.11072 0.11146 0.11772 Eigenvalues --- 0.13313 0.14550 0.16718 0.17269 0.25151 Eigenvalues --- 0.30794 0.31554 0.31760 0.32139 0.33536 Eigenvalues --- 0.34608 0.35190 0.35275 0.35511 0.36213 Eigenvalues --- 0.37164 0.37857 0.38898 0.39426 0.40185 Eigenvalues --- 0.40674 0.44264 0.49630 0.53903 0.60925 Eigenvalues --- 0.67261 1.17435 1.183651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 R7 R2 1 0.58584 0.54989 0.15286 -0.14429 0.12722 R1 R10 D42 D35 D34 1 -0.12670 -0.12485 -0.12295 0.11520 -0.11485 RFO step: Lambda0=2.505516553D-06 Lambda=-1.63755213D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.03697307 RMS(Int)= 0.00050888 Iteration 2 RMS(Cart)= 0.00072352 RMS(Int)= 0.00017324 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00017324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 -0.00011 0.00000 -0.00005 0.00003 2.63230 R2 2.64187 -0.00006 0.00000 -0.00061 -0.00051 2.64135 R3 2.07971 0.00001 0.00000 0.00015 0.00015 2.07986 R4 4.06833 0.00002 0.00000 0.00392 0.00387 4.07221 R5 2.81934 0.00008 0.00000 -0.00079 -0.00082 2.81852 R6 2.08341 0.00003 0.00000 0.00001 0.00001 2.08343 R7 2.66063 0.00019 0.00000 0.00046 0.00028 2.66091 R8 2.82121 0.00003 0.00000 -0.00202 -0.00209 2.81912 R9 2.06708 0.00004 0.00000 -0.00039 -0.00039 2.06669 R10 2.63169 -0.00001 0.00000 0.00030 0.00032 2.63200 R11 2.07962 0.00001 0.00000 0.00008 0.00008 2.07970 R12 4.12116 0.00004 0.00000 -0.01169 -0.01171 4.10945 R13 2.80777 0.00002 0.00000 0.00171 0.00173 2.80951 R14 2.06352 0.00005 0.00000 0.00046 0.00046 2.06399 R15 2.81571 0.00004 0.00000 0.00018 0.00022 2.81593 R16 2.08261 0.00003 0.00000 0.00009 0.00009 2.08270 R17 2.87827 0.00002 0.00000 -0.00030 -0.00028 2.87799 R18 2.12651 0.00003 0.00000 0.00038 0.00038 2.12689 R19 2.12235 0.00004 0.00000 -0.00017 -0.00017 2.12219 R20 2.11982 0.00004 0.00000 0.00017 0.00017 2.11999 R21 2.12797 0.00003 0.00000 0.00032 0.00032 2.12829 R22 2.66037 0.00003 0.00000 0.00055 0.00059 2.66096 R23 2.30617 -0.00008 0.00000 0.00011 0.00011 2.30627 R24 2.66542 -0.00007 0.00000 -0.00100 -0.00090 2.66452 R25 2.30676 -0.00008 0.00000 -0.00003 -0.00003 2.30674 A1 2.06160 0.00009 0.00000 0.00142 0.00135 2.06295 A2 2.10750 -0.00007 0.00000 -0.00085 -0.00081 2.10669 A3 2.10168 -0.00002 0.00000 -0.00073 -0.00072 2.10096 A4 1.65910 -0.00005 0.00000 0.00823 0.00806 1.66716 A5 2.10505 0.00001 0.00000 -0.00097 -0.00094 2.10412 A6 2.09645 0.00002 0.00000 -0.00157 -0.00157 2.09488 A7 1.66758 -0.00012 0.00000 -0.00675 -0.00695 1.66063 A8 1.72851 -0.00010 0.00000 -0.00507 -0.00477 1.72374 A9 2.01495 0.00007 0.00000 0.00375 0.00374 2.01870 A10 1.85009 0.00017 0.00000 0.00933 0.00859 1.85867 A11 1.84220 -0.00033 0.00000 -0.02735 -0.02704 1.81516 A12 1.52911 0.00001 0.00000 0.00399 0.00437 1.53348 A13 1.86067 -0.00004 0.00000 0.00212 0.00220 1.86286 A14 2.20555 -0.00001 0.00000 -0.00131 -0.00131 2.20423 A15 2.08370 0.00012 0.00000 0.00554 0.00544 2.08914 A16 2.06352 0.00006 0.00000 -0.00051 -0.00063 2.06289 A17 2.09946 -0.00005 0.00000 0.00023 0.00027 2.09972 A18 2.10895 -0.00004 0.00000 -0.00022 -0.00016 2.10879 A19 1.88368 -0.00006 0.00000 0.00248 0.00169 1.88537 A20 1.87381 0.00000 0.00000 -0.00169 -0.00178 1.87203 A21 2.19168 0.00015 0.00000 0.00400 0.00411 2.19579 A22 1.67442 0.00000 0.00000 0.01587 0.01633 1.69075 A23 1.57969 -0.00026 0.00000 -0.01339 -0.01315 1.56654 A24 2.11918 0.00001 0.00000 -0.00370 -0.00367 2.11551 A25 1.71777 -0.00016 0.00000 -0.00864 -0.00884 1.70893 A26 2.07800 -0.00008 0.00000 0.00244 0.00247 2.08048 A27 2.08983 0.00015 0.00000 0.00246 0.00245 2.09229 A28 1.63310 0.00012 0.00000 0.01049 0.01033 1.64344 A29 1.71105 -0.00013 0.00000 -0.00328 -0.00299 1.70806 A30 2.04507 -0.00001 0.00000 -0.00424 -0.00424 2.04082 A31 1.98651 -0.00004 0.00000 -0.00112 -0.00127 1.98524 A32 1.88090 -0.00001 0.00000 -0.00039 -0.00034 1.88056 A33 1.91133 0.00008 0.00000 0.00241 0.00246 1.91379 A34 1.90393 0.00002 0.00000 0.00003 0.00018 1.90411 A35 1.91586 0.00001 0.00000 0.00067 0.00062 1.91648 A36 1.86083 -0.00006 0.00000 -0.00170 -0.00172 1.85911 A37 1.96969 0.00011 0.00000 0.00413 0.00398 1.97367 A38 1.92909 0.00003 0.00000 -0.00113 -0.00108 1.92801 A39 1.87564 -0.00010 0.00000 -0.00180 -0.00176 1.87387 A40 1.91929 0.00002 0.00000 0.00026 0.00020 1.91949 A41 1.90675 -0.00005 0.00000 -0.00142 -0.00127 1.90548 A42 1.85949 -0.00001 0.00000 -0.00035 -0.00038 1.85911 A43 1.90343 0.00000 0.00000 0.00014 -0.00004 1.90339 A44 2.35058 0.00006 0.00000 0.00025 0.00034 2.35092 A45 2.02917 -0.00007 0.00000 -0.00038 -0.00030 2.02887 A46 1.88436 0.00006 0.00000 0.00010 0.00006 1.88442 A47 1.90036 0.00001 0.00000 0.00084 0.00079 1.90115 A48 2.35470 0.00008 0.00000 -0.00094 -0.00092 2.35378 A49 2.02813 -0.00009 0.00000 0.00011 0.00013 2.02826 D1 -1.16559 -0.00008 0.00000 0.00340 0.00378 -1.16181 D2 0.57107 -0.00024 0.00000 0.00033 0.00037 0.57144 D3 -2.97221 0.00006 0.00000 0.00466 0.00479 -2.96741 D4 1.80811 -0.00010 0.00000 0.00230 0.00255 1.81065 D5 -2.73842 -0.00026 0.00000 -0.00076 -0.00086 -2.73928 D6 0.00149 0.00005 0.00000 0.00356 0.00356 0.00505 D7 -0.03867 0.00021 0.00000 0.00891 0.00891 -0.02976 D8 2.94361 0.00004 0.00000 0.00540 0.00527 2.94888 D9 -3.01295 0.00023 0.00000 0.01001 0.01015 -3.00280 D10 -0.03067 0.00006 0.00000 0.00651 0.00651 -0.02415 D11 1.20300 -0.00054 0.00000 -0.05450 -0.05460 1.14840 D12 -0.76674 -0.00043 0.00000 -0.04911 -0.04903 -0.81578 D13 -2.85905 -0.00052 0.00000 -0.05303 -0.05304 -2.91209 D14 -0.91721 -0.00053 0.00000 -0.05380 -0.05384 -0.97105 D15 -2.88696 -0.00041 0.00000 -0.04840 -0.04827 -2.93523 D16 1.30392 -0.00050 0.00000 -0.05232 -0.05227 1.25165 D17 -2.95767 -0.00055 0.00000 -0.05517 -0.05526 -3.01292 D18 1.35577 -0.00044 0.00000 -0.04977 -0.04969 1.30608 D19 -0.73653 -0.00053 0.00000 -0.05369 -0.05369 -0.79023 D20 -0.43868 0.00009 0.00000 -0.01940 -0.01943 -0.45811 D21 1.67524 0.00008 0.00000 -0.02036 -0.02027 1.65497 D22 -2.59028 0.00004 0.00000 -0.02131 -0.02120 -2.61148 D23 1.29321 -0.00004 0.00000 -0.01405 -0.01439 1.27882 D24 -2.87606 -0.00005 0.00000 -0.01500 -0.01522 -2.89129 D25 -0.85839 -0.00008 0.00000 -0.01596 -0.01616 -0.87455 D26 3.08680 -0.00020 0.00000 -0.02242 -0.02256 3.06424 D27 -1.08247 -0.00020 0.00000 -0.02338 -0.02339 -1.10586 D28 0.93520 -0.00024 0.00000 -0.02433 -0.02433 0.91087 D29 -0.22732 0.00061 0.00000 0.06205 0.06224 -0.16508 D30 -2.01485 0.00063 0.00000 0.04395 0.04395 -1.97090 D31 1.58881 0.00028 0.00000 0.04830 0.04820 1.63700 D32 1.72957 0.00029 0.00000 0.03618 0.03639 1.76596 D33 -0.05796 0.00031 0.00000 0.01808 0.01810 -0.03986 D34 -2.73749 -0.00003 0.00000 0.02243 0.02235 -2.71514 D35 -1.95613 0.00047 0.00000 0.04998 0.05025 -1.90588 D36 2.53953 0.00049 0.00000 0.03189 0.03196 2.57149 D37 -0.14000 0.00014 0.00000 0.03623 0.03621 -0.10379 D38 2.02449 -0.00034 0.00000 -0.02387 -0.02441 2.00008 D39 -1.11581 -0.00041 0.00000 -0.02923 -0.02966 -1.14547 D40 0.06216 -0.00037 0.00000 -0.02332 -0.02324 0.03893 D41 -3.07814 -0.00044 0.00000 -0.02867 -0.02848 -3.10662 D42 -2.58062 -0.00049 0.00000 -0.03352 -0.03358 -2.61420 D43 0.56226 -0.00056 0.00000 -0.03887 -0.03883 0.52344 D44 1.12298 0.00006 0.00000 0.00990 0.00955 1.13253 D45 -0.60272 0.00003 0.00000 0.00213 0.00209 -0.60063 D46 2.94369 -0.00015 0.00000 0.00131 0.00117 2.94487 D47 -1.85840 0.00023 0.00000 0.01338 0.01317 -1.84523 D48 2.69909 0.00020 0.00000 0.00561 0.00570 2.70480 D49 -0.03768 0.00003 0.00000 0.00479 0.00479 -0.03289 D50 -0.79886 -0.00053 0.00000 -0.05776 -0.05767 -0.85653 D51 1.29695 -0.00060 0.00000 -0.05446 -0.05445 1.24250 D52 -2.92510 -0.00061 0.00000 -0.05724 -0.05722 -2.98233 D53 1.12839 -0.00054 0.00000 -0.05291 -0.05283 1.07556 D54 -3.05899 -0.00062 0.00000 -0.04961 -0.04961 -3.10860 D55 -0.99785 -0.00063 0.00000 -0.05239 -0.05239 -1.05024 D56 -3.03120 -0.00056 0.00000 -0.05716 -0.05712 -3.08832 D57 -0.93540 -0.00064 0.00000 -0.05386 -0.05390 -0.98929 D58 1.12574 -0.00065 0.00000 -0.05664 -0.05667 1.06907 D59 0.03587 -0.00016 0.00000 -0.00728 -0.00739 0.02848 D60 -3.10751 -0.00002 0.00000 -0.00279 -0.00299 -3.11050 D61 -1.89971 -0.00010 0.00000 -0.01550 -0.01495 -1.91465 D62 1.24010 0.00004 0.00000 -0.01101 -0.01055 1.22955 D63 2.73861 0.00021 0.00000 -0.00897 -0.00894 2.72967 D64 -0.40477 0.00035 0.00000 -0.00448 -0.00454 -0.40931 D65 0.68393 -0.00019 0.00000 -0.02093 -0.02088 0.66304 D66 2.84132 -0.00007 0.00000 -0.01843 -0.01853 2.82279 D67 -1.41934 -0.00013 0.00000 -0.02048 -0.02055 -1.43989 D68 -1.09081 -0.00007 0.00000 -0.01745 -0.01711 -1.10792 D69 1.06658 0.00005 0.00000 -0.01495 -0.01475 1.05183 D70 3.08910 -0.00001 0.00000 -0.01700 -0.01677 3.07233 D71 -2.85223 0.00001 0.00000 -0.01864 -0.01852 -2.87075 D72 -0.69484 0.00013 0.00000 -0.01615 -0.01616 -0.71100 D73 1.32768 0.00007 0.00000 -0.01819 -0.01818 1.30950 D74 -0.16481 0.00010 0.00000 0.02780 0.02782 -0.13699 D75 -2.32761 -0.00002 0.00000 0.02610 0.02619 -2.30142 D76 1.92057 0.00002 0.00000 0.02721 0.02727 1.94785 D77 -2.26583 0.00013 0.00000 0.02901 0.02897 -2.23686 D78 1.85456 0.00001 0.00000 0.02731 0.02734 1.88190 D79 -0.18044 0.00004 0.00000 0.02842 0.02842 -0.15202 D80 1.98432 0.00019 0.00000 0.03066 0.03059 2.01491 D81 -0.17848 0.00006 0.00000 0.02896 0.02896 -0.14952 D82 -2.21348 0.00010 0.00000 0.03007 0.03004 -2.18344 D83 -0.03978 0.00027 0.00000 0.01886 0.01869 -0.02108 D84 3.10079 0.00032 0.00000 0.02311 0.02285 3.12364 D85 0.00354 -0.00007 0.00000 -0.00755 -0.00737 -0.00383 D86 -3.13664 -0.00018 0.00000 -0.01109 -0.01084 3.13570 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.187403 0.001800 NO RMS Displacement 0.036971 0.001200 NO Predicted change in Energy=-6.906694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564062 -0.652069 1.220234 2 6 0 -1.742498 0.729308 1.237051 3 6 0 0.225054 1.201566 0.495844 4 6 0 -1.414347 -1.283664 -0.017650 5 6 0 0.284865 0.708586 -0.821775 6 6 0 -1.487913 -0.502283 -1.168264 7 6 0 -2.470473 1.413382 0.129505 8 6 0 -2.412898 0.665666 -1.196024 9 6 0 1.133862 0.348352 1.315361 10 8 0 1.755870 -0.597403 0.477832 11 6 0 1.267159 -0.407377 -0.831046 12 8 0 1.716733 -1.151666 -1.687760 13 8 0 1.436503 0.304652 2.496860 14 1 0 -1.383622 -1.206819 2.153531 15 1 0 -1.699036 1.279645 2.191384 16 1 0 0.042770 2.238634 0.791358 17 1 0 -1.092657 -2.334851 -0.069455 18 1 0 0.067050 1.278379 -1.727771 19 1 0 -3.545667 1.524824 0.443023 20 1 0 -2.066877 2.453052 -0.002233 21 1 0 -2.130087 1.370499 -2.021722 22 1 0 -3.439515 0.275540 -1.445583 23 1 0 -1.192066 -0.927950 -2.140859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392955 0.000000 3 C 2.676123 2.154918 0.000000 4 C 1.397743 2.394581 3.021205 0.000000 5 C 3.072412 2.889532 1.408094 2.739160 0.000000 6 C 2.394401 2.714254 2.933703 1.392796 2.174626 7 C 2.505465 1.491497 2.728541 2.900192 2.998926 8 C 2.880147 2.524548 3.179370 2.487078 2.723936 9 C 2.879008 2.902534 1.491815 3.306624 2.327641 10 O 3.402367 3.817742 2.362205 3.281270 2.357635 11 C 3.504774 3.824542 2.331377 2.935978 1.486728 12 O 4.412441 4.904983 3.539906 3.551105 2.502141 13 O 3.398306 3.445795 2.505221 4.119813 3.535927 14 H 1.100613 2.171938 3.337076 2.172758 3.912169 15 H 2.166303 1.102502 2.565750 3.395797 3.652547 16 H 3.334967 2.379892 1.093648 3.896699 2.236483 17 H 2.171929 3.393866 3.816041 1.100528 3.424334 18 H 3.883026 3.516549 2.230545 3.418057 1.092216 19 H 3.044614 2.124793 3.784920 3.555609 4.115694 20 H 3.374762 2.147635 2.658428 3.793294 3.040641 21 H 3.862828 3.343794 3.451574 3.401936 2.776687 22 H 3.388858 3.206603 4.249203 2.927698 3.801009 23 H 3.392851 3.802599 3.673591 2.164245 2.568960 6 7 8 9 10 6 C 0.000000 7 C 2.513842 0.000000 8 C 1.490125 1.522964 0.000000 9 C 3.710212 3.941037 4.357436 0.000000 10 O 3.638792 4.693247 4.666451 1.408120 0.000000 11 C 2.777255 4.267050 3.850643 2.279465 1.410004 12 O 3.310789 5.235897 4.538541 3.407129 2.235739 13 O 4.757782 4.700864 5.346552 1.220427 2.234317 14 H 3.397288 3.484735 3.973050 3.075517 3.610508 15 H 3.808815 2.205526 3.515836 3.108059 4.289050 16 H 3.700774 2.726808 3.529054 2.244599 3.328079 17 H 2.172997 3.998402 3.466309 3.751624 3.381177 18 H 2.429344 3.147495 2.609275 3.356142 3.351918 19 H 3.307531 1.125502 2.169745 4.903371 5.710635 20 H 3.229370 1.123013 2.177066 4.050992 4.914176 21 H 2.155943 2.178412 1.121851 4.778521 5.022058 22 H 2.119119 2.171320 1.126242 5.342648 5.608349 23 H 1.102115 3.502958 2.218728 4.357102 3.956909 11 12 13 14 15 11 C 0.000000 12 O 1.220672 0.000000 13 O 3.407437 4.439644 0.000000 14 H 4.071050 4.936674 3.218000 0.000000 15 H 4.558447 5.711962 3.297808 2.506675 0.000000 16 H 3.336570 4.521317 2.931129 3.970044 2.431794 17 H 3.140687 3.451305 4.466498 2.509738 4.306236 18 H 2.255249 2.937375 4.546543 4.831683 4.298702 19 H 5.340407 6.276678 5.525313 3.880998 2.554784 20 H 4.470434 5.490965 4.809861 4.302186 2.514785 21 H 4.014951 4.612035 5.854416 4.963115 4.236074 22 H 4.795499 5.355600 6.270508 4.402012 4.155120 23 H 2.834500 2.952364 5.471483 4.307696 4.888642 16 17 18 19 20 16 H 0.000000 17 H 4.790298 0.000000 18 H 2.696050 4.141300 0.000000 19 H 3.675288 4.601846 4.221944 0.000000 20 H 2.264149 4.886475 2.985127 1.801855 0.000000 21 H 3.659014 4.314769 2.218627 2.846516 2.292216 22 H 4.580824 3.770360 3.658048 2.266896 2.951094 23 H 4.488871 2.505987 2.573694 4.269893 4.095142 21 22 23 21 H 0.000000 22 H 1.801520 0.000000 23 H 2.485346 2.642503 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906054 -0.879730 1.349167 2 6 0 1.384033 -1.374082 0.137773 3 6 0 -0.293260 -0.702333 -1.036585 4 6 0 0.807540 0.505878 1.504310 5 6 0 -0.262193 0.705157 -1.009444 6 6 0 1.226619 1.317243 0.452673 7 6 0 2.405039 -0.615310 -0.640929 8 6 0 2.382529 0.885438 -0.382725 9 6 0 -1.482735 -1.121174 -0.239568 10 8 0 -2.166665 0.027115 0.203685 11 6 0 -1.456083 1.158119 -0.247991 12 8 0 -1.926051 2.244553 0.050060 13 8 0 -1.962219 -2.194787 0.087376 14 1 0 0.467496 -1.556231 2.098409 15 1 0 1.321154 -2.452779 -0.081244 16 1 0 0.069428 -1.342363 -1.845834 17 1 0 0.270678 0.931470 2.365596 18 1 0 0.211597 1.348378 -1.754242 19 1 0 3.418002 -1.021205 -0.365411 20 1 0 2.268601 -0.814823 -1.737622 21 1 0 2.392296 1.442126 -1.356661 22 1 0 3.321599 1.180803 0.164384 23 1 0 0.993372 2.394339 0.463571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570880 0.8575787 0.6509898 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5846498374 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.507747273499E-01 A.U. after 15 cycles Convg = 0.2960D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.13D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.77D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.86D-03 Max=8.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.93D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.76D-04 Max=4.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.56D-05 Max=6.96D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.40D-05 Max=2.16D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.98D-06 Max=6.56D-05 LinEq1: Iter= 8 NonCon= 50 RMS=8.06D-07 Max=1.40D-05 LinEq1: Iter= 9 NonCon= 11 RMS=1.35D-07 Max=1.77D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.41D-08 Max=2.49D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.90D-09 Max=3.74D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120593 0.000037336 -0.000440583 2 6 -0.000454882 -0.000506704 0.000348041 3 6 0.000457526 0.001121865 -0.000308577 4 6 -0.000011363 -0.000145025 -0.000118194 5 6 0.000781469 -0.000291040 0.000149663 6 6 -0.000403383 -0.000201586 -0.000074771 7 6 0.000179119 0.000279598 0.000055984 8 6 0.000228758 0.000132476 0.000494360 9 6 -0.000286906 0.000000739 0.000372251 10 8 -0.000360087 -0.000340206 0.000024657 11 6 -0.000369751 -0.000388442 0.000450521 12 8 0.000122366 0.000112444 0.000042231 13 8 0.000472281 0.000371176 -0.000162150 14 1 0.000171738 0.000046909 -0.000005314 15 1 0.000457734 -0.000290403 0.000167830 16 1 -0.000926511 -0.000063165 -0.000258273 17 1 0.000103893 0.000029753 0.000021691 18 1 0.000380280 -0.000457019 -0.000412866 19 1 -0.000025760 -0.000169172 0.000021228 20 1 -0.000257272 0.000131689 0.000037292 21 1 0.000090400 -0.000006636 -0.000002011 22 1 -0.000017313 0.000082759 -0.000095899 23 1 -0.000211740 0.000512653 -0.000307109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121865 RMS 0.000329286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000421217 RMS 0.000160513 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06616 0.00145 0.00421 0.00811 0.00888 Eigenvalues --- 0.01089 0.01170 0.01258 0.01808 0.01834 Eigenvalues --- 0.02294 0.02374 0.02497 0.03116 0.03372 Eigenvalues --- 0.03423 0.03530 0.03701 0.03766 0.03862 Eigenvalues --- 0.03894 0.04388 0.04900 0.04970 0.05199 Eigenvalues --- 0.05773 0.07185 0.07278 0.07800 0.07994 Eigenvalues --- 0.08749 0.10385 0.11072 0.11140 0.11762 Eigenvalues --- 0.13306 0.14533 0.16722 0.17269 0.25163 Eigenvalues --- 0.30790 0.31533 0.31753 0.32142 0.33581 Eigenvalues --- 0.34589 0.35183 0.35272 0.35508 0.36206 Eigenvalues --- 0.37193 0.37845 0.38919 0.39470 0.40242 Eigenvalues --- 0.40645 0.44258 0.49680 0.53893 0.60873 Eigenvalues --- 0.67278 1.17445 1.183601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D36 R7 R2 1 0.58224 0.55563 0.14821 -0.14469 0.12709 R1 R10 D34 D42 D45 1 -0.12653 -0.12514 -0.12090 -0.12020 0.11356 RFO step: Lambda0=1.353402636D-06 Lambda=-9.54184729D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.03528241 RMS(Int)= 0.00046207 Iteration 2 RMS(Cart)= 0.00066476 RMS(Int)= 0.00015005 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00015005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63230 -0.00010 0.00000 -0.00011 -0.00005 2.63225 R2 2.64135 -0.00005 0.00000 -0.00043 -0.00033 2.64102 R3 2.07986 0.00000 0.00000 0.00007 0.00007 2.07993 R4 4.07221 0.00010 0.00000 0.00533 0.00529 4.07750 R5 2.81852 0.00007 0.00000 -0.00076 -0.00077 2.81775 R6 2.08343 0.00002 0.00000 -0.00004 -0.00004 2.08339 R7 2.66091 0.00016 0.00000 0.00030 0.00013 2.66104 R8 2.81912 0.00003 0.00000 -0.00181 -0.00186 2.81726 R9 2.06669 0.00002 0.00000 -0.00046 -0.00046 2.06623 R10 2.63200 -0.00002 0.00000 0.00018 0.00021 2.63221 R11 2.07970 0.00000 0.00000 0.00007 0.00007 2.07976 R12 4.10945 0.00009 0.00000 -0.00963 -0.00966 4.09979 R13 2.80951 0.00004 0.00000 0.00171 0.00172 2.81123 R14 2.06399 0.00003 0.00000 0.00048 0.00048 2.06447 R15 2.81593 0.00002 0.00000 0.00013 0.00015 2.81608 R16 2.08270 0.00002 0.00000 0.00014 0.00014 2.08284 R17 2.87799 0.00002 0.00000 -0.00005 -0.00005 2.87794 R18 2.12689 0.00001 0.00000 0.00040 0.00040 2.12729 R19 2.12219 0.00003 0.00000 -0.00027 -0.00027 2.12191 R20 2.11999 0.00002 0.00000 0.00027 0.00027 2.12026 R21 2.12829 0.00001 0.00000 0.00012 0.00012 2.12841 R22 2.66096 0.00003 0.00000 0.00057 0.00061 2.66157 R23 2.30627 -0.00005 0.00000 0.00009 0.00009 2.30636 R24 2.66452 -0.00005 0.00000 -0.00085 -0.00077 2.66375 R25 2.30674 -0.00005 0.00000 -0.00005 -0.00005 2.30668 A1 2.06295 0.00006 0.00000 0.00073 0.00064 2.06359 A2 2.10669 -0.00004 0.00000 -0.00026 -0.00022 2.10647 A3 2.10096 -0.00002 0.00000 -0.00053 -0.00051 2.10046 A4 1.66716 -0.00001 0.00000 0.00776 0.00762 1.67478 A5 2.10412 -0.00001 0.00000 -0.00232 -0.00233 2.10178 A6 2.09488 0.00001 0.00000 -0.00097 -0.00094 2.09394 A7 1.66063 -0.00006 0.00000 -0.00390 -0.00407 1.65656 A8 1.72374 -0.00006 0.00000 -0.00476 -0.00452 1.71922 A9 2.01870 0.00005 0.00000 0.00348 0.00350 2.02219 A10 1.85867 0.00009 0.00000 0.00779 0.00712 1.86579 A11 1.81516 -0.00020 0.00000 -0.02525 -0.02495 1.79020 A12 1.53348 0.00002 0.00000 0.00407 0.00438 1.53786 A13 1.86286 -0.00004 0.00000 0.00179 0.00185 1.86472 A14 2.20423 0.00001 0.00000 -0.00089 -0.00089 2.20334 A15 2.08914 0.00008 0.00000 0.00510 0.00501 2.09415 A16 2.06289 0.00005 0.00000 -0.00014 -0.00025 2.06264 A17 2.09972 -0.00003 0.00000 0.00017 0.00021 2.09994 A18 2.10879 -0.00003 0.00000 -0.00039 -0.00034 2.10846 A19 1.88537 -0.00006 0.00000 0.00010 -0.00059 1.88478 A20 1.87203 -0.00001 0.00000 -0.00161 -0.00165 1.87037 A21 2.19579 0.00008 0.00000 0.00267 0.00274 2.19852 A22 1.69075 0.00005 0.00000 0.01722 0.01760 1.70835 A23 1.56654 -0.00014 0.00000 -0.00926 -0.00902 1.55752 A24 2.11551 0.00000 0.00000 -0.00405 -0.00405 2.11147 A25 1.70893 -0.00010 0.00000 -0.00758 -0.00774 1.70119 A26 2.08048 -0.00005 0.00000 0.00343 0.00343 2.08391 A27 2.09229 0.00009 0.00000 0.00125 0.00127 2.09356 A28 1.64344 0.00010 0.00000 0.00744 0.00730 1.65074 A29 1.70806 -0.00007 0.00000 -0.00098 -0.00074 1.70732 A30 2.04082 -0.00001 0.00000 -0.00416 -0.00414 2.03668 A31 1.98524 -0.00003 0.00000 -0.00078 -0.00101 1.98422 A32 1.88056 0.00000 0.00000 -0.00122 -0.00115 1.87940 A33 1.91379 0.00004 0.00000 0.00238 0.00245 1.91624 A34 1.90411 0.00001 0.00000 -0.00011 0.00004 1.90414 A35 1.91648 0.00001 0.00000 0.00080 0.00079 1.91727 A36 1.85911 -0.00004 0.00000 -0.00116 -0.00119 1.85792 A37 1.97367 0.00007 0.00000 0.00373 0.00350 1.97717 A38 1.92801 0.00000 0.00000 -0.00183 -0.00175 1.92626 A39 1.87387 -0.00005 0.00000 -0.00073 -0.00067 1.87320 A40 1.91949 0.00002 0.00000 0.00003 0.00002 1.91951 A41 1.90548 -0.00004 0.00000 -0.00104 -0.00089 1.90459 A42 1.85911 0.00000 0.00000 -0.00042 -0.00045 1.85866 A43 1.90339 0.00001 0.00000 -0.00007 -0.00020 1.90319 A44 2.35092 0.00003 0.00000 0.00034 0.00040 2.35132 A45 2.02887 -0.00004 0.00000 -0.00028 -0.00021 2.02866 A46 1.88442 0.00004 0.00000 -0.00001 -0.00003 1.88439 A47 1.90115 0.00001 0.00000 0.00067 0.00063 1.90177 A48 2.35378 0.00005 0.00000 -0.00077 -0.00075 2.35302 A49 2.02826 -0.00006 0.00000 0.00009 0.00011 2.02837 D1 -1.16181 -0.00004 0.00000 0.00387 0.00419 -1.15762 D2 0.57144 -0.00011 0.00000 0.00359 0.00361 0.57505 D3 -2.96741 0.00004 0.00000 0.00493 0.00503 -2.96238 D4 1.81065 -0.00005 0.00000 0.00335 0.00355 1.81421 D5 -2.73928 -0.00012 0.00000 0.00307 0.00298 -2.73631 D6 0.00505 0.00003 0.00000 0.00441 0.00440 0.00945 D7 -0.02976 0.00012 0.00000 0.00920 0.00920 -0.02056 D8 2.94888 0.00003 0.00000 0.00672 0.00661 2.95549 D9 -3.00280 0.00013 0.00000 0.00969 0.00980 -2.99299 D10 -0.02415 0.00004 0.00000 0.00721 0.00721 -0.01694 D11 1.14840 -0.00038 0.00000 -0.05110 -0.05118 1.09723 D12 -0.81578 -0.00028 0.00000 -0.04545 -0.04541 -0.86119 D13 -2.91209 -0.00034 0.00000 -0.04925 -0.04927 -2.96136 D14 -0.97105 -0.00036 0.00000 -0.04935 -0.04936 -1.02041 D15 -2.93523 -0.00026 0.00000 -0.04371 -0.04359 -2.97882 D16 1.25165 -0.00032 0.00000 -0.04751 -0.04745 1.20419 D17 -3.01292 -0.00038 0.00000 -0.05122 -0.05128 -3.06420 D18 1.30608 -0.00028 0.00000 -0.04557 -0.04551 1.26057 D19 -0.79023 -0.00035 0.00000 -0.04937 -0.04937 -0.83960 D20 -0.45811 0.00000 0.00000 -0.02785 -0.02787 -0.48598 D21 1.65497 -0.00001 0.00000 -0.02935 -0.02928 1.62569 D22 -2.61148 -0.00002 0.00000 -0.03014 -0.03004 -2.64152 D23 1.27882 -0.00004 0.00000 -0.02155 -0.02184 1.25698 D24 -2.89129 -0.00005 0.00000 -0.02306 -0.02325 -2.91454 D25 -0.87455 -0.00007 0.00000 -0.02385 -0.02401 -0.89856 D26 3.06424 -0.00014 0.00000 -0.02823 -0.02834 3.03590 D27 -1.10586 -0.00014 0.00000 -0.02973 -0.02975 -1.13561 D28 0.91087 -0.00016 0.00000 -0.03053 -0.03051 0.88036 D29 -0.16508 0.00042 0.00000 0.05845 0.05856 -0.10652 D30 -1.97090 0.00039 0.00000 0.03971 0.03968 -1.93122 D31 1.63700 0.00023 0.00000 0.04755 0.04744 1.68444 D32 1.76596 0.00021 0.00000 0.03409 0.03424 1.80020 D33 -0.03986 0.00019 0.00000 0.01535 0.01536 -0.02450 D34 -2.71514 0.00002 0.00000 0.02318 0.02311 -2.69203 D35 -1.90588 0.00032 0.00000 0.04730 0.04751 -1.85836 D36 2.57149 0.00030 0.00000 0.02856 0.02863 2.60012 D37 -0.10379 0.00013 0.00000 0.03640 0.03639 -0.06740 D38 2.00008 -0.00022 0.00000 -0.01987 -0.02033 1.97975 D39 -1.14547 -0.00026 0.00000 -0.02340 -0.02378 -1.16925 D40 0.03893 -0.00022 0.00000 -0.01846 -0.01839 0.02054 D41 -3.10662 -0.00026 0.00000 -0.02200 -0.02184 -3.12846 D42 -2.61420 -0.00030 0.00000 -0.02855 -0.02860 -2.64280 D43 0.52344 -0.00034 0.00000 -0.03209 -0.03205 0.49139 D44 1.13253 0.00005 0.00000 0.00810 0.00780 1.14033 D45 -0.60063 0.00001 0.00000 0.00307 0.00305 -0.59758 D46 2.94487 -0.00007 0.00000 0.00255 0.00244 2.94731 D47 -1.84523 0.00014 0.00000 0.01054 0.01035 -1.83488 D48 2.70480 0.00010 0.00000 0.00551 0.00560 2.71040 D49 -0.03289 0.00002 0.00000 0.00499 0.00499 -0.02790 D50 -0.85653 -0.00035 0.00000 -0.05332 -0.05325 -0.90978 D51 1.24250 -0.00040 0.00000 -0.04955 -0.04957 1.19293 D52 -2.98233 -0.00040 0.00000 -0.05250 -0.05249 -3.03482 D53 1.07556 -0.00035 0.00000 -0.04826 -0.04820 1.02735 D54 -3.10860 -0.00040 0.00000 -0.04449 -0.04452 3.13006 D55 -1.05024 -0.00040 0.00000 -0.04744 -0.04744 -1.09768 D56 -3.08832 -0.00036 0.00000 -0.05245 -0.05241 -3.14073 D57 -0.98929 -0.00042 0.00000 -0.04868 -0.04873 -1.03802 D58 1.06907 -0.00042 0.00000 -0.05163 -0.05165 1.01742 D59 0.02848 -0.00010 0.00000 -0.00750 -0.00759 0.02089 D60 -3.11050 -0.00002 0.00000 -0.00419 -0.00436 -3.11486 D61 -1.91465 -0.00005 0.00000 -0.01376 -0.01328 -1.92793 D62 1.22955 0.00003 0.00000 -0.01045 -0.01006 1.21950 D63 2.72967 0.00009 0.00000 -0.01277 -0.01273 2.71694 D64 -0.40931 0.00016 0.00000 -0.00946 -0.00951 -0.41882 D65 0.66304 -0.00014 0.00000 -0.02732 -0.02729 0.63575 D66 2.82279 -0.00006 0.00000 -0.02594 -0.02603 2.79676 D67 -1.43989 -0.00009 0.00000 -0.02781 -0.02787 -1.46776 D68 -1.10792 -0.00007 0.00000 -0.02352 -0.02324 -1.13116 D69 1.05183 0.00001 0.00000 -0.02214 -0.02198 1.02984 D70 3.07233 -0.00003 0.00000 -0.02401 -0.02382 3.04851 D71 -2.87075 -0.00004 0.00000 -0.02564 -0.02554 -2.89629 D72 -0.71100 0.00004 0.00000 -0.02426 -0.02428 -0.73528 D73 1.30950 0.00000 0.00000 -0.02614 -0.02612 1.28338 D74 -0.13699 0.00010 0.00000 0.03718 0.03719 -0.09980 D75 -2.30142 0.00004 0.00000 0.03684 0.03692 -2.26450 D76 1.94785 0.00005 0.00000 0.03793 0.03797 1.98582 D77 -2.23686 0.00012 0.00000 0.03933 0.03930 -2.19756 D78 1.88190 0.00005 0.00000 0.03899 0.03903 1.92093 D79 -0.15202 0.00007 0.00000 0.04008 0.04008 -0.11194 D80 2.01491 0.00015 0.00000 0.04034 0.04027 2.05518 D81 -0.14952 0.00008 0.00000 0.03999 0.03999 -0.10952 D82 -2.18344 0.00010 0.00000 0.04108 0.04105 -2.14239 D83 -0.02108 0.00015 0.00000 0.01381 0.01367 -0.00742 D84 3.12364 0.00019 0.00000 0.01662 0.01640 3.14004 D85 -0.00383 -0.00004 0.00000 -0.00422 -0.00406 -0.00789 D86 3.13570 -0.00010 0.00000 -0.00683 -0.00662 3.12909 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.171048 0.001800 NO RMS Displacement 0.035274 0.001200 NO Predicted change in Energy=-4.231012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550792 -0.668011 1.204393 2 6 0 -1.729816 0.712887 1.240781 3 6 0 0.221807 1.212197 0.467729 4 6 0 -1.419147 -1.285015 -0.042670 5 6 0 0.294034 0.682273 -0.834917 6 6 0 -1.499182 -0.488360 -1.182463 7 6 0 -2.478959 1.406054 0.153745 8 6 0 -2.411263 0.690107 -1.188708 9 6 0 1.128196 0.390099 1.319309 10 8 0 1.744608 -0.591956 0.519738 11 6 0 1.267609 -0.441947 -0.798187 12 8 0 1.719341 -1.216327 -1.626585 13 8 0 1.435646 0.395166 2.500414 14 1 0 -1.355481 -1.233725 2.128111 15 1 0 -1.667521 1.251268 2.200849 16 1 0 0.019971 2.253926 0.731535 17 1 0 -1.103637 -2.337141 -0.111409 18 1 0 0.099823 1.227899 -1.761236 19 1 0 -3.554799 1.483928 0.475826 20 1 0 -2.102896 2.458374 0.044061 21 1 0 -2.111042 1.411982 -1.993466 22 1 0 -3.438838 0.317532 -1.460449 23 1 0 -1.219512 -0.903207 -2.164559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392929 0.000000 3 C 2.686999 2.157720 0.000000 4 C 1.397566 2.394863 3.031386 0.000000 5 C 3.063566 2.899212 1.408163 2.726328 0.000000 6 C 2.394164 2.714461 2.928623 1.392908 2.169514 7 C 2.503418 1.491088 2.725859 2.898902 3.031634 8 C 2.883025 2.523352 3.154271 2.489740 2.728344 9 C 2.882669 2.877255 1.490830 3.339154 2.328493 10 O 3.366630 3.780759 2.361482 3.287244 2.358583 11 C 3.464796 3.804679 2.330758 2.915515 1.487638 12 O 4.359915 4.882657 3.539278 3.516193 2.502583 13 O 3.424737 3.421662 2.504546 4.176137 3.536967 14 H 1.100651 2.171815 3.350708 2.172320 3.895059 15 H 2.165683 1.102482 2.564136 3.395261 3.658870 16 H 3.350912 2.386607 1.093404 3.898020 2.235839 17 H 2.171930 3.394582 3.832754 1.100564 3.404968 18 H 3.887668 3.553157 2.232355 3.402275 1.092471 19 H 3.029471 2.123729 3.786378 3.535094 4.144178 20 H 3.380159 2.148966 2.671460 3.806310 3.110050 21 H 3.855717 3.330829 3.396995 3.399723 2.767508 22 H 3.411362 3.220823 4.233038 2.942346 3.802454 23 H 3.393361 3.803749 3.671685 2.165189 2.563691 6 7 8 9 10 6 C 0.000000 7 C 2.516788 0.000000 8 C 1.490207 1.522939 0.000000 9 C 3.732783 3.924573 4.348325 0.000000 10 O 3.664750 4.686631 4.672659 1.408442 0.000000 11 C 2.793734 4.284630 3.868870 2.279369 1.409594 12 O 3.329575 5.260436 4.570352 3.407103 2.235437 13 O 4.791390 4.674707 5.338101 1.220475 2.234490 14 H 3.396487 3.482637 3.977072 3.075649 3.550956 15 H 3.808077 2.207493 3.515275 3.055284 4.226847 16 H 3.673057 2.701367 3.470413 2.246663 3.334408 17 H 2.172924 3.996664 3.469104 3.803402 3.399487 18 H 2.416058 3.216987 2.631076 3.353985 3.349631 19 H 3.296271 1.125714 2.169908 4.882455 5.691655 20 H 3.248396 1.122868 2.177517 4.042768 4.932958 21 H 2.154855 2.178511 1.121994 4.744616 5.019760 22 H 2.118727 2.170684 1.126305 5.346973 5.622847 23 H 1.102191 3.506198 2.216124 4.395646 4.011026 11 12 13 14 15 11 C 0.000000 12 O 1.220644 0.000000 13 O 3.407309 4.439540 0.000000 14 H 4.008832 4.853100 3.253043 0.000000 15 H 4.525061 5.675307 3.233000 2.505564 0.000000 16 H 3.341314 4.526726 2.930539 4.000751 2.451905 17 H 3.112271 3.394287 4.553579 2.509264 4.305947 18 H 2.253790 2.935168 4.543074 4.827476 4.338452 19 H 5.346748 6.287135 5.494443 3.866870 2.567422 20 H 4.525654 5.559135 4.776167 4.305054 2.509660 21 H 4.034975 4.659876 5.814453 4.955607 4.220760 22 H 4.813111 5.383970 6.281325 4.429959 4.173072 23 H 2.874979 3.004050 5.522463 4.307522 4.888687 16 17 18 19 20 16 H 0.000000 17 H 4.801140 0.000000 18 H 2.696853 4.108497 0.000000 19 H 3.665688 4.577511 4.292582 0.000000 20 H 2.240755 4.900985 3.102441 1.801108 0.000000 21 H 3.560297 4.314269 2.230637 2.861295 2.290528 22 H 4.529655 3.784224 3.666246 2.263423 2.937941 23 H 4.459951 2.506993 2.538686 4.257183 4.118082 21 22 23 21 H 0.000000 22 H 1.801380 0.000000 23 H 2.486805 2.628950 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881949 -0.814754 1.383914 2 6 0 1.353684 -1.372189 0.197750 3 6 0 -0.288901 -0.704965 -1.032080 4 6 0 0.819330 0.578036 1.480894 5 6 0 -0.266173 0.702933 -1.016894 6 6 0 1.255710 1.333327 0.394938 7 6 0 2.402314 -0.674078 -0.599972 8 6 0 2.394661 0.839250 -0.429317 9 6 0 -1.479450 -1.126276 -0.239826 10 8 0 -2.161028 0.020925 0.210828 11 6 0 -1.457177 1.152971 -0.247454 12 8 0 -1.929790 2.238513 0.049544 13 8 0 -1.963922 -2.200812 0.076746 14 1 0 0.420490 -1.447359 2.157413 15 1 0 1.258497 -2.456507 0.022649 16 1 0 0.093215 -1.349080 -1.828719 17 1 0 0.294217 1.053228 2.323324 18 1 0 0.190204 1.345461 -1.773446 19 1 0 3.402615 -1.076225 -0.276078 20 1 0 2.290926 -0.935875 -1.686198 21 1 0 2.394878 1.338372 -1.434179 22 1 0 3.344373 1.157306 0.085901 23 1 0 1.052820 2.416141 0.360673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575387 0.8577470 0.6508956 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5986252763 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.511993754045E-01 A.U. after 15 cycles Convg = 0.2628D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.19D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.90D-03 Max=2.88D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.73D-04 Max=4.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.38D-05 Max=6.66D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.56D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.74D-06 Max=4.37D-05 LinEq1: Iter= 8 NonCon= 50 RMS=6.09D-07 Max=1.23D-05 LinEq1: Iter= 9 NonCon= 11 RMS=1.25D-07 Max=1.58D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.89D-08 Max=2.48D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.50D-09 Max=4.08D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131557 0.000029301 -0.000254473 2 6 -0.000185280 -0.000295883 0.000226153 3 6 0.000301981 0.000737951 -0.000182337 4 6 0.000037863 -0.000054546 -0.000054632 5 6 0.000382046 -0.000258623 0.000035454 6 6 -0.000249431 -0.000126546 -0.000039261 7 6 0.000046089 0.000160412 0.000040295 8 6 0.000103189 0.000065168 0.000280249 9 6 -0.000145536 0.000005045 0.000213157 10 8 -0.000181119 -0.000173225 0.000009668 11 6 -0.000175626 -0.000198679 0.000270763 12 8 0.000054031 0.000049267 0.000030886 13 8 0.000253872 0.000193563 -0.000102901 14 1 0.000079447 0.000025134 -0.000008467 15 1 0.000284272 -0.000166885 0.000085728 16 1 -0.000541944 -0.000050318 -0.000156157 17 1 0.000048064 0.000019264 0.000011070 18 1 0.000279302 -0.000238369 -0.000219219 19 1 -0.000012060 -0.000169556 0.000009413 20 1 -0.000199195 0.000089618 0.000034183 21 1 0.000127848 -0.000004181 0.000031519 22 1 -0.000009100 0.000098274 -0.000090755 23 1 -0.000167156 0.000263815 -0.000170335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737951 RMS 0.000194497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000256650 RMS 0.000095452 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06616 0.00135 0.00421 0.00814 0.00881 Eigenvalues --- 0.01087 0.01170 0.01254 0.01808 0.01834 Eigenvalues --- 0.02290 0.02372 0.02496 0.03112 0.03399 Eigenvalues --- 0.03423 0.03525 0.03703 0.03758 0.03848 Eigenvalues --- 0.03881 0.04385 0.04913 0.04972 0.05181 Eigenvalues --- 0.05794 0.07200 0.07240 0.07832 0.07986 Eigenvalues --- 0.08740 0.10400 0.11071 0.11136 0.11752 Eigenvalues --- 0.13297 0.14520 0.16722 0.17270 0.25171 Eigenvalues --- 0.30786 0.31516 0.31749 0.32145 0.33608 Eigenvalues --- 0.34574 0.35180 0.35268 0.35504 0.36202 Eigenvalues --- 0.37214 0.37834 0.38928 0.39500 0.40294 Eigenvalues --- 0.40620 0.44255 0.49714 0.53891 0.60841 Eigenvalues --- 0.67288 1.17452 1.183561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R7 D36 R2 1 0.57817 0.56127 -0.14488 0.14367 0.12695 R1 D34 R10 D42 D45 1 -0.12626 -0.12625 -0.12540 -0.11735 0.11336 RFO step: Lambda0=6.049922086D-07 Lambda=-4.67843486D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.03342192 RMS(Int)= 0.00042531 Iteration 2 RMS(Cart)= 0.00061003 RMS(Int)= 0.00012921 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63225 -0.00008 0.00000 -0.00005 0.00001 2.63226 R2 2.64102 -0.00004 0.00000 -0.00034 -0.00024 2.64077 R3 2.07993 -0.00001 0.00000 0.00001 0.00001 2.07994 R4 4.07750 0.00010 0.00000 0.00502 0.00499 4.08249 R5 2.81775 0.00006 0.00000 -0.00065 -0.00066 2.81709 R6 2.08339 0.00001 0.00000 -0.00008 -0.00008 2.08331 R7 2.66104 0.00014 0.00000 0.00027 0.00011 2.66116 R8 2.81726 0.00003 0.00000 -0.00156 -0.00160 2.81566 R9 2.06623 0.00001 0.00000 -0.00046 -0.00046 2.06578 R10 2.63221 -0.00002 0.00000 0.00009 0.00013 2.63234 R11 2.07976 -0.00001 0.00000 0.00007 0.00007 2.07983 R12 4.09979 0.00010 0.00000 -0.00739 -0.00742 4.09237 R13 2.81123 0.00004 0.00000 0.00156 0.00156 2.81278 R14 2.06447 0.00002 0.00000 0.00044 0.00044 2.06491 R15 2.81608 0.00001 0.00000 0.00018 0.00019 2.81627 R16 2.08284 0.00001 0.00000 0.00017 0.00017 2.08300 R17 2.87794 0.00001 0.00000 0.00006 0.00006 2.87800 R18 2.12729 0.00000 0.00000 0.00040 0.00040 2.12769 R19 2.12191 0.00001 0.00000 -0.00035 -0.00035 2.12156 R20 2.12026 0.00001 0.00000 0.00036 0.00036 2.12062 R21 2.12841 0.00000 0.00000 -0.00006 -0.00006 2.12835 R22 2.66157 0.00002 0.00000 0.00051 0.00054 2.66211 R23 2.30636 -0.00003 0.00000 0.00008 0.00008 2.30645 R24 2.66375 -0.00003 0.00000 -0.00068 -0.00062 2.66312 R25 2.30668 -0.00003 0.00000 -0.00007 -0.00007 2.30662 A1 2.06359 0.00004 0.00000 0.00016 0.00006 2.06365 A2 2.10647 -0.00002 0.00000 0.00014 0.00020 2.10667 A3 2.10046 -0.00002 0.00000 -0.00032 -0.00028 2.10018 A4 1.67478 0.00001 0.00000 0.00711 0.00700 1.68179 A5 2.10178 -0.00002 0.00000 -0.00349 -0.00354 2.09825 A6 2.09394 0.00001 0.00000 -0.00036 -0.00033 2.09361 A7 1.65656 -0.00003 0.00000 -0.00156 -0.00170 1.65486 A8 1.71922 -0.00004 0.00000 -0.00438 -0.00419 1.71504 A9 2.02219 0.00003 0.00000 0.00327 0.00332 2.02551 A10 1.86579 0.00004 0.00000 0.00661 0.00604 1.87183 A11 1.79020 -0.00011 0.00000 -0.02290 -0.02264 1.76757 A12 1.53786 0.00002 0.00000 0.00408 0.00433 1.54219 A13 1.86472 -0.00004 0.00000 0.00148 0.00152 1.86624 A14 2.20334 0.00002 0.00000 -0.00076 -0.00076 2.20258 A15 2.09415 0.00005 0.00000 0.00464 0.00458 2.09873 A16 2.06264 0.00003 0.00000 0.00022 0.00010 2.06274 A17 2.09994 -0.00002 0.00000 0.00009 0.00013 2.10007 A18 2.10846 -0.00002 0.00000 -0.00057 -0.00051 2.10795 A19 1.88478 -0.00005 0.00000 -0.00202 -0.00259 1.88219 A20 1.87037 -0.00001 0.00000 -0.00146 -0.00146 1.86891 A21 2.19852 0.00004 0.00000 0.00182 0.00185 2.20037 A22 1.70835 0.00005 0.00000 0.01761 0.01791 1.72626 A23 1.55752 -0.00006 0.00000 -0.00641 -0.00619 1.55132 A24 2.11147 0.00000 0.00000 -0.00401 -0.00403 2.10743 A25 1.70119 -0.00005 0.00000 -0.00647 -0.00658 1.69461 A26 2.08391 -0.00004 0.00000 0.00420 0.00415 2.08806 A27 2.09356 0.00005 0.00000 0.00043 0.00045 2.09401 A28 1.65074 0.00006 0.00000 0.00404 0.00392 1.65466 A29 1.70732 -0.00003 0.00000 0.00082 0.00101 1.70833 A30 2.03668 0.00000 0.00000 -0.00391 -0.00387 2.03281 A31 1.98422 -0.00001 0.00000 -0.00066 -0.00098 1.98325 A32 1.87940 0.00001 0.00000 -0.00182 -0.00173 1.87767 A33 1.91624 0.00002 0.00000 0.00233 0.00243 1.91867 A34 1.90414 0.00000 0.00000 -0.00023 -0.00008 1.90407 A35 1.91727 0.00001 0.00000 0.00082 0.00085 1.91812 A36 1.85792 -0.00001 0.00000 -0.00051 -0.00056 1.85736 A37 1.97717 0.00004 0.00000 0.00309 0.00278 1.97994 A38 1.92626 -0.00001 0.00000 -0.00230 -0.00220 1.92407 A39 1.87320 -0.00002 0.00000 0.00035 0.00044 1.87364 A40 1.91951 0.00002 0.00000 -0.00019 -0.00015 1.91936 A41 1.90459 -0.00003 0.00000 -0.00066 -0.00051 1.90408 A42 1.85866 0.00000 0.00000 -0.00048 -0.00053 1.85813 A43 1.90319 0.00001 0.00000 -0.00017 -0.00026 1.90293 A44 2.35132 0.00001 0.00000 0.00034 0.00038 2.35170 A45 2.02866 -0.00003 0.00000 -0.00019 -0.00014 2.02852 A46 1.88439 0.00003 0.00000 -0.00003 -0.00004 1.88435 A47 1.90177 0.00001 0.00000 0.00053 0.00048 1.90226 A48 2.35302 0.00003 0.00000 -0.00058 -0.00056 2.35247 A49 2.02837 -0.00004 0.00000 0.00004 0.00006 2.02843 D1 -1.15762 -0.00001 0.00000 0.00374 0.00399 -1.15363 D2 0.57505 -0.00005 0.00000 0.00554 0.00554 0.58059 D3 -2.96238 0.00002 0.00000 0.00460 0.00468 -2.95769 D4 1.81421 -0.00002 0.00000 0.00366 0.00383 1.81804 D5 -2.73631 -0.00005 0.00000 0.00547 0.00538 -2.73093 D6 0.00945 0.00002 0.00000 0.00453 0.00452 0.01398 D7 -0.02056 0.00007 0.00000 0.00961 0.00961 -0.01095 D8 2.95549 0.00002 0.00000 0.00780 0.00772 2.96321 D9 -2.99299 0.00007 0.00000 0.00964 0.00972 -2.98327 D10 -0.01694 0.00003 0.00000 0.00783 0.00783 -0.00912 D11 1.09723 -0.00024 0.00000 -0.04686 -0.04692 1.05030 D12 -0.86119 -0.00016 0.00000 -0.04130 -0.04129 -0.90248 D13 -2.96136 -0.00021 0.00000 -0.04494 -0.04497 -3.00633 D14 -1.02041 -0.00021 0.00000 -0.04420 -0.04417 -1.06458 D15 -2.97882 -0.00014 0.00000 -0.03864 -0.03854 -3.01736 D16 1.20419 -0.00018 0.00000 -0.04228 -0.04221 1.16198 D17 -3.06420 -0.00023 0.00000 -0.04646 -0.04650 -3.11070 D18 1.26057 -0.00016 0.00000 -0.04091 -0.04086 1.21971 D19 -0.83960 -0.00020 0.00000 -0.04454 -0.04454 -0.88414 D20 -0.48598 -0.00003 0.00000 -0.03404 -0.03405 -0.52003 D21 1.62569 -0.00004 0.00000 -0.03603 -0.03598 1.58971 D22 -2.64152 -0.00004 0.00000 -0.03642 -0.03632 -2.67784 D23 1.25698 -0.00004 0.00000 -0.02731 -0.02754 1.22944 D24 -2.91454 -0.00005 0.00000 -0.02930 -0.02947 -2.94400 D25 -0.89856 -0.00005 0.00000 -0.02969 -0.02981 -0.92837 D26 3.03590 -0.00009 0.00000 -0.03243 -0.03251 3.00339 D27 -1.13561 -0.00010 0.00000 -0.03442 -0.03444 -1.17005 D28 0.88036 -0.00010 0.00000 -0.03480 -0.03478 0.84558 D29 -0.10652 0.00026 0.00000 0.05367 0.05372 -0.05280 D30 -1.93122 0.00022 0.00000 0.03526 0.03520 -1.89602 D31 1.68444 0.00015 0.00000 0.04439 0.04427 1.72871 D32 1.80020 0.00013 0.00000 0.03127 0.03138 1.83158 D33 -0.02450 0.00010 0.00000 0.01286 0.01286 -0.01164 D34 -2.69203 0.00003 0.00000 0.02199 0.02193 -2.67010 D35 -1.85836 0.00020 0.00000 0.04333 0.04350 -1.81486 D36 2.60012 0.00016 0.00000 0.02493 0.02498 2.62510 D37 -0.06740 0.00010 0.00000 0.03406 0.03405 -0.03335 D38 1.97975 -0.00013 0.00000 -0.01608 -0.01646 1.96329 D39 -1.16925 -0.00015 0.00000 -0.01810 -0.01842 -1.18767 D40 0.02054 -0.00011 0.00000 -0.01435 -0.01429 0.00625 D41 -3.12846 -0.00013 0.00000 -0.01638 -0.01624 3.13848 D42 -2.64280 -0.00016 0.00000 -0.02368 -0.02372 -2.66652 D43 0.49139 -0.00018 0.00000 -0.02571 -0.02568 0.46571 D44 1.14033 0.00003 0.00000 0.00593 0.00569 1.14601 D45 -0.59758 0.00001 0.00000 0.00408 0.00408 -0.59350 D46 2.94731 -0.00002 0.00000 0.00298 0.00290 2.95021 D47 -1.83488 0.00008 0.00000 0.00769 0.00753 -1.82735 D48 2.71040 0.00005 0.00000 0.00584 0.00592 2.71632 D49 -0.02790 0.00002 0.00000 0.00474 0.00474 -0.02316 D50 -0.90978 -0.00020 0.00000 -0.04805 -0.04798 -0.95776 D51 1.19293 -0.00023 0.00000 -0.04405 -0.04409 1.14884 D52 -3.03482 -0.00023 0.00000 -0.04712 -0.04711 -3.08192 D53 1.02735 -0.00020 0.00000 -0.04312 -0.04308 0.98427 D54 3.13006 -0.00024 0.00000 -0.03912 -0.03919 3.09088 D55 -1.09768 -0.00023 0.00000 -0.04219 -0.04220 -1.13989 D56 -3.14073 -0.00021 0.00000 -0.04696 -0.04692 3.09553 D57 -1.03802 -0.00024 0.00000 -0.04296 -0.04303 -1.08105 D58 1.01742 -0.00024 0.00000 -0.04603 -0.04604 0.97138 D59 0.02089 -0.00005 0.00000 -0.00739 -0.00746 0.01343 D60 -3.11486 -0.00001 0.00000 -0.00493 -0.00507 -3.11994 D61 -1.92793 -0.00002 0.00000 -0.01163 -0.01123 -1.93917 D62 1.21950 0.00002 0.00000 -0.00917 -0.00885 1.21065 D63 2.71694 0.00002 0.00000 -0.01411 -0.01407 2.70287 D64 -0.41882 0.00006 0.00000 -0.01165 -0.01169 -0.43051 D65 0.63575 -0.00010 0.00000 -0.03272 -0.03271 0.60305 D66 2.79676 -0.00005 0.00000 -0.03246 -0.03255 2.76421 D67 -1.46776 -0.00006 0.00000 -0.03403 -0.03408 -1.50184 D68 -1.13116 -0.00006 0.00000 -0.02839 -0.02817 -1.15933 D69 1.02984 -0.00002 0.00000 -0.02813 -0.02801 1.00183 D70 3.04851 -0.00003 0.00000 -0.02971 -0.02954 3.01896 D71 -2.89629 -0.00005 0.00000 -0.03075 -0.03067 -2.92695 D72 -0.73528 -0.00001 0.00000 -0.03049 -0.03051 -0.76579 D73 1.28338 -0.00002 0.00000 -0.03206 -0.03204 1.25134 D74 -0.09980 0.00009 0.00000 0.04459 0.04460 -0.05521 D75 -2.26450 0.00006 0.00000 0.04549 0.04556 -2.21894 D76 1.98582 0.00006 0.00000 0.04656 0.04658 2.03240 D77 -2.19756 0.00009 0.00000 0.04750 0.04749 -2.15007 D78 1.92093 0.00006 0.00000 0.04841 0.04846 1.96939 D79 -0.11194 0.00007 0.00000 0.04948 0.04948 -0.06246 D80 2.05518 0.00011 0.00000 0.04779 0.04772 2.10290 D81 -0.10952 0.00008 0.00000 0.04869 0.04869 -0.06083 D82 -2.14239 0.00008 0.00000 0.04976 0.04971 -2.09268 D83 -0.00742 0.00008 0.00000 0.00973 0.00961 0.00219 D84 3.14004 0.00009 0.00000 0.01134 0.01115 -3.13199 D85 -0.00789 -0.00002 0.00000 -0.00170 -0.00157 -0.00946 D86 3.12909 -0.00005 0.00000 -0.00365 -0.00346 3.12562 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.153638 0.001800 NO RMS Displacement 0.033412 0.001200 NO Predicted change in Energy=-2.268380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538844 -0.681701 1.191380 2 6 0 -1.717080 0.698767 1.244313 3 6 0 0.218830 1.221005 0.440155 4 6 0 -1.425561 -1.286112 -0.063484 5 6 0 0.302023 0.657077 -0.847539 6 6 0 -1.510415 -0.476471 -1.193820 7 6 0 -2.488561 1.397198 0.176925 8 6 0 -2.406557 0.714241 -1.181856 9 6 0 1.123177 0.428551 1.320058 10 8 0 1.736495 -0.583618 0.555939 11 6 0 1.268567 -0.472122 -0.768688 12 8 0 1.721678 -1.273687 -1.569981 13 8 0 1.433006 0.476468 2.499625 14 1 0 -1.329986 -1.256880 2.106256 15 1 0 -1.636210 1.227689 2.208201 16 1 0 -0.000668 2.265976 0.674375 17 1 0 -1.118287 -2.339630 -0.147148 18 1 0 0.129789 1.180129 -1.791339 19 1 0 -3.564846 1.436085 0.505260 20 1 0 -2.144426 2.462345 0.090643 21 1 0 -2.082279 1.452067 -1.962725 22 1 0 -3.434406 0.364083 -1.480865 23 1 0 -1.247290 -0.883460 -2.183842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392932 0.000000 3 C 2.697045 2.160359 0.000000 4 C 1.397436 2.394798 3.040281 0.000000 5 C 3.055865 2.907638 1.408223 2.715745 0.000000 6 C 2.394182 2.714478 2.922600 1.392974 2.165589 7 C 2.500580 1.490741 2.725858 2.896190 3.063440 8 C 2.886838 2.522284 3.127361 2.492895 2.729733 9 C 2.887140 2.854087 1.489986 3.369023 2.329162 10 O 3.337851 3.747739 2.360800 3.297844 2.359403 11 C 3.430357 3.786455 2.330220 2.901416 1.488461 12 O 4.313534 4.861675 3.538741 3.489241 2.503037 13 O 3.447427 3.398274 2.503992 4.224644 3.537690 14 H 1.100658 2.171943 3.363723 2.172040 3.879637 15 H 2.165450 1.102441 2.562656 3.394719 3.663317 16 H 3.364830 2.393124 1.093162 3.897702 2.235263 17 H 2.171924 3.395080 3.848497 1.100599 3.389407 18 H 3.891961 3.585780 2.233644 3.389239 1.092706 19 H 3.010060 2.122281 3.790343 3.508613 4.170083 20 H 3.385761 2.150300 2.692222 3.819876 3.181869 21 H 3.846644 3.314503 3.335014 3.396472 2.749644 22 H 3.439144 3.238490 4.215539 2.961009 3.801033 23 H 3.393794 3.804785 3.669283 2.165601 2.561119 6 7 8 9 10 6 C 0.000000 7 C 2.519195 0.000000 8 C 1.490305 1.522971 0.000000 9 C 3.751594 3.910203 4.335922 0.000000 10 O 3.689927 4.681707 4.676457 1.408730 0.000000 11 C 2.811316 4.301692 3.883903 2.279300 1.409263 12 O 3.350146 5.283126 4.598351 3.407072 2.235162 13 O 4.818024 4.649878 5.324668 1.220520 2.234682 14 H 3.395893 3.479761 3.981960 3.078440 3.501438 15 H 3.807063 2.209370 3.514193 3.006932 4.169645 16 H 3.645615 2.681761 3.412005 2.248570 3.339453 17 H 2.172704 3.993314 3.472231 3.852231 3.424571 18 H 2.406579 3.282825 2.649825 3.351489 3.346942 19 H 3.281071 1.125924 2.170035 4.863803 5.673269 20 H 3.269320 1.122681 2.178034 4.040422 4.955395 21 H 2.153486 2.178573 1.122185 4.700978 5.007066 22 H 2.119120 2.170303 1.126273 5.349850 5.637812 23 H 1.102279 3.509326 2.213713 4.429198 4.061930 11 12 13 14 15 11 C 0.000000 12 O 1.220609 0.000000 13 O 3.407159 4.439376 0.000000 14 H 3.953937 4.777829 3.285325 0.000000 15 H 4.493212 5.639765 3.173224 2.505443 0.000000 16 H 3.345231 4.531316 2.930750 4.028384 2.470964 17 H 3.093698 3.350536 4.630865 2.508983 4.306004 18 H 2.252235 2.933313 4.539370 4.822986 4.372337 19 H 5.350334 6.292601 5.465975 3.848356 2.581292 20 H 4.582365 5.626933 4.748149 4.307974 2.503340 21 H 4.044304 4.696176 5.763817 4.945800 4.200708 22 H 4.829533 5.410679 6.288770 4.463579 4.193868 23 H 2.915715 3.056776 5.564913 4.307112 4.888583 16 17 18 19 20 16 H 0.000000 17 H 4.809946 0.000000 18 H 2.697374 4.080412 0.000000 19 H 3.663425 4.546131 4.357775 0.000000 20 H 2.230471 4.916144 3.218383 1.800752 0.000000 21 H 3.456855 4.313069 2.235300 2.879099 2.289289 22 H 4.478037 3.801746 3.669580 2.260729 2.921710 23 H 4.431976 2.507028 2.511733 4.240592 4.143977 21 22 23 21 H 0.000000 22 H 1.801152 0.000000 23 H 2.490137 2.614195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862716 -0.755784 1.411879 2 6 0 1.327614 -1.366335 0.249400 3 6 0 -0.283767 -0.705493 -1.028837 4 6 0 0.831952 0.640537 1.458467 5 6 0 -0.271230 0.702659 -1.022339 6 6 0 1.280562 1.346075 0.344310 7 6 0 2.401258 -0.721365 -0.559061 8 6 0 2.400785 0.799137 -0.472371 9 6 0 -1.474261 -1.132376 -0.241085 10 8 0 -2.157322 0.011933 0.215538 11 6 0 -1.460882 1.146879 -0.245864 12 8 0 -1.937577 2.230270 0.052317 13 8 0 -1.959474 -2.209027 0.067231 14 1 0 0.382442 -1.349097 2.204826 15 1 0 1.204046 -2.453072 0.111157 16 1 0 0.116865 -1.351069 -1.814794 17 1 0 0.319820 1.157855 2.283948 18 1 0 0.167274 1.345714 -1.789281 19 1 0 3.389177 -1.111293 -0.185328 20 1 0 2.318341 -1.043009 -1.631480 21 1 0 2.381779 1.241812 -1.503378 22 1 0 3.362168 1.141313 0.004230 23 1 0 1.104594 2.431839 0.272409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577495 0.8579022 0.6508679 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6075169303 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514271712513E-01 A.U. after 14 cycles Convg = 0.8281D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.28D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.60D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.29D-05 Max=6.46D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.35D-05 Max=1.58D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.72D-06 Max=2.56D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.72D-07 Max=7.50D-06 LinEq1: Iter= 9 NonCon= 11 RMS=9.84D-08 Max=1.70D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.46D-08 Max=2.19D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=4.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084551 0.000015305 -0.000126643 2 6 -0.000054289 -0.000140205 0.000141269 3 6 0.000158938 0.000392297 -0.000055833 4 6 0.000036312 0.000002617 -0.000007855 5 6 0.000158615 -0.000149959 -0.000047337 6 6 -0.000127737 -0.000098145 -0.000023574 7 6 -0.000016600 0.000073639 0.000005575 8 6 0.000024846 0.000043419 0.000126185 9 6 -0.000052361 -0.000006421 0.000092046 10 8 -0.000068115 -0.000064936 0.000000105 11 6 -0.000060311 -0.000085036 0.000133907 12 8 0.000017953 0.000017901 0.000020696 13 8 0.000103858 0.000075055 -0.000052170 14 1 0.000027740 0.000012183 -0.000008663 15 1 0.000137322 -0.000072005 0.000032505 16 1 -0.000249076 -0.000027413 -0.000069932 17 1 0.000015504 0.000012530 0.000004955 18 1 0.000140578 -0.000097713 -0.000091189 19 1 -0.000001285 -0.000119402 -0.000003632 20 1 -0.000110801 0.000042448 0.000016670 21 1 0.000102267 -0.000002493 0.000038060 22 1 -0.000002690 0.000074993 -0.000051924 23 1 -0.000096114 0.000101340 -0.000073221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392297 RMS 0.000095164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121073 RMS 0.000046224 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06618 0.00129 0.00420 0.00817 0.00877 Eigenvalues --- 0.01085 0.01170 0.01252 0.01808 0.01833 Eigenvalues --- 0.02288 0.02371 0.02496 0.03111 0.03412 Eigenvalues --- 0.03424 0.03522 0.03705 0.03752 0.03843 Eigenvalues --- 0.03872 0.04383 0.04920 0.04971 0.05171 Eigenvalues --- 0.05801 0.07200 0.07233 0.07859 0.07972 Eigenvalues --- 0.08730 0.10408 0.11070 0.11133 0.11744 Eigenvalues --- 0.13290 0.14512 0.16722 0.17271 0.25176 Eigenvalues --- 0.30783 0.31504 0.31747 0.32146 0.33621 Eigenvalues --- 0.34566 0.35179 0.35265 0.35501 0.36199 Eigenvalues --- 0.37226 0.37826 0.38932 0.39519 0.40332 Eigenvalues --- 0.40600 0.44253 0.49734 0.53888 0.60821 Eigenvalues --- 0.67292 1.17457 1.183541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R7 D36 D34 1 0.57421 0.56615 -0.14498 0.13942 -0.13089 R2 R1 R10 D42 D45 1 0.12685 -0.12602 -0.12564 -0.11462 0.11311 RFO step: Lambda0=1.978568166D-07 Lambda=-1.40876422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03119439 RMS(Int)= 0.00038912 Iteration 2 RMS(Cart)= 0.00054968 RMS(Int)= 0.00011080 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 -0.00005 0.00000 0.00011 0.00016 2.63242 R2 2.64077 -0.00003 0.00000 -0.00034 -0.00025 2.64052 R3 2.07994 -0.00001 0.00000 -0.00003 -0.00003 2.07991 R4 4.08249 0.00008 0.00000 0.00379 0.00376 4.08625 R5 2.81709 0.00004 0.00000 -0.00044 -0.00044 2.81665 R6 2.08331 0.00000 0.00000 -0.00011 -0.00011 2.08320 R7 2.66116 0.00012 0.00000 0.00041 0.00027 2.66142 R8 2.81566 0.00002 0.00000 -0.00131 -0.00133 2.81433 R9 2.06578 0.00001 0.00000 -0.00041 -0.00041 2.06537 R10 2.63234 -0.00002 0.00000 0.00007 0.00011 2.63245 R11 2.07983 -0.00001 0.00000 0.00006 0.00006 2.07989 R12 4.09237 0.00007 0.00000 -0.00555 -0.00557 4.08679 R13 2.81278 0.00003 0.00000 0.00134 0.00133 2.81411 R14 2.06491 0.00001 0.00000 0.00039 0.00039 2.06530 R15 2.81627 0.00002 0.00000 0.00031 0.00031 2.81658 R16 2.08300 0.00001 0.00000 0.00016 0.00016 2.08316 R17 2.87800 -0.00001 0.00000 0.00004 0.00004 2.87803 R18 2.12769 0.00000 0.00000 0.00035 0.00035 2.12804 R19 2.12156 0.00001 0.00000 -0.00041 -0.00041 2.12115 R20 2.12062 0.00000 0.00000 0.00041 0.00041 2.12103 R21 2.12835 -0.00001 0.00000 -0.00022 -0.00022 2.12813 R22 2.66211 0.00001 0.00000 0.00040 0.00044 2.66255 R23 2.30645 -0.00002 0.00000 0.00008 0.00008 2.30653 R24 2.66312 -0.00002 0.00000 -0.00055 -0.00050 2.66262 R25 2.30662 -0.00002 0.00000 -0.00007 -0.00007 2.30655 A1 2.06365 0.00002 0.00000 -0.00023 -0.00034 2.06331 A2 2.10667 -0.00001 0.00000 0.00039 0.00044 2.10711 A3 2.10018 -0.00001 0.00000 -0.00011 -0.00007 2.10011 A4 1.68179 0.00002 0.00000 0.00630 0.00624 1.68802 A5 2.09825 -0.00002 0.00000 -0.00440 -0.00448 2.09377 A6 2.09361 0.00001 0.00000 0.00015 0.00018 2.09379 A7 1.65486 -0.00002 0.00000 0.00013 0.00002 1.65488 A8 1.71504 -0.00002 0.00000 -0.00379 -0.00365 1.71139 A9 2.02551 0.00002 0.00000 0.00313 0.00319 2.02870 A10 1.87183 0.00001 0.00000 0.00560 0.00514 1.87697 A11 1.76757 -0.00004 0.00000 -0.02020 -0.01997 1.74760 A12 1.54219 0.00001 0.00000 0.00395 0.00414 1.54633 A13 1.86624 -0.00003 0.00000 0.00116 0.00119 1.86743 A14 2.20258 0.00002 0.00000 -0.00076 -0.00077 2.20181 A15 2.09873 0.00003 0.00000 0.00417 0.00413 2.10286 A16 2.06274 0.00002 0.00000 0.00048 0.00037 2.06311 A17 2.10007 -0.00001 0.00000 0.00003 0.00007 2.10014 A18 2.10795 -0.00001 0.00000 -0.00070 -0.00064 2.10730 A19 1.88219 -0.00003 0.00000 -0.00357 -0.00404 1.87815 A20 1.86891 -0.00001 0.00000 -0.00130 -0.00128 1.86763 A21 2.20037 0.00002 0.00000 0.00127 0.00128 2.20165 A22 1.72626 0.00004 0.00000 0.01725 0.01749 1.74375 A23 1.55132 -0.00002 0.00000 -0.00451 -0.00433 1.54699 A24 2.10743 0.00000 0.00000 -0.00374 -0.00377 2.10366 A25 1.69461 -0.00001 0.00000 -0.00546 -0.00553 1.68908 A26 2.08806 -0.00003 0.00000 0.00452 0.00444 2.09250 A27 2.09401 0.00002 0.00000 -0.00006 -0.00003 2.09399 A28 1.65466 0.00002 0.00000 0.00106 0.00095 1.65560 A29 1.70833 -0.00001 0.00000 0.00212 0.00226 1.71059 A30 2.03281 0.00001 0.00000 -0.00349 -0.00343 2.02938 A31 1.98325 0.00000 0.00000 -0.00081 -0.00117 1.98207 A32 1.87767 0.00001 0.00000 -0.00207 -0.00196 1.87571 A33 1.91867 0.00000 0.00000 0.00228 0.00240 1.92107 A34 1.90407 -0.00001 0.00000 -0.00031 -0.00016 1.90390 A35 1.91812 0.00000 0.00000 0.00071 0.00078 1.91890 A36 1.85736 0.00000 0.00000 0.00016 0.00010 1.85746 A37 1.97994 0.00002 0.00000 0.00225 0.00189 1.98184 A38 1.92407 -0.00001 0.00000 -0.00252 -0.00240 1.92167 A39 1.87364 0.00000 0.00000 0.00135 0.00145 1.87509 A40 1.91936 0.00001 0.00000 -0.00038 -0.00032 1.91904 A41 1.90408 -0.00003 0.00000 -0.00037 -0.00023 1.90385 A42 1.85813 0.00001 0.00000 -0.00043 -0.00048 1.85765 A43 1.90293 0.00001 0.00000 -0.00017 -0.00024 1.90270 A44 2.35170 0.00000 0.00000 0.00029 0.00032 2.35203 A45 2.02852 -0.00002 0.00000 -0.00013 -0.00010 2.02842 A46 1.88435 0.00002 0.00000 -0.00002 -0.00002 1.88433 A47 1.90226 0.00001 0.00000 0.00044 0.00039 1.90265 A48 2.35247 0.00002 0.00000 -0.00042 -0.00040 2.35207 A49 2.02843 -0.00002 0.00000 -0.00003 0.00000 2.02843 D1 -1.15363 0.00000 0.00000 0.00331 0.00351 -1.15013 D2 0.58059 -0.00002 0.00000 0.00638 0.00636 0.58694 D3 -2.95769 0.00001 0.00000 0.00386 0.00391 -2.95379 D4 1.81804 0.00000 0.00000 0.00358 0.00372 1.82176 D5 -2.73093 -0.00002 0.00000 0.00665 0.00657 -2.72436 D6 0.01398 0.00001 0.00000 0.00413 0.00412 0.01810 D7 -0.01095 0.00003 0.00000 0.00975 0.00975 -0.00119 D8 2.96321 0.00001 0.00000 0.00843 0.00837 2.97158 D9 -2.98327 0.00003 0.00000 0.00943 0.00949 -2.97378 D10 -0.00912 0.00001 0.00000 0.00811 0.00811 -0.00101 D11 1.05030 -0.00012 0.00000 -0.04208 -0.04213 1.00817 D12 -0.90248 -0.00008 0.00000 -0.03688 -0.03689 -0.93936 D13 -3.00633 -0.00010 0.00000 -0.04029 -0.04033 -3.04665 D14 -1.06458 -0.00010 0.00000 -0.03866 -0.03861 -1.10318 D15 -3.01736 -0.00005 0.00000 -0.03347 -0.03336 -3.05072 D16 1.16198 -0.00007 0.00000 -0.03688 -0.03681 1.12517 D17 -3.11070 -0.00011 0.00000 -0.04125 -0.04126 3.13123 D18 1.21971 -0.00007 0.00000 -0.03606 -0.03602 1.18369 D19 -0.88414 -0.00009 0.00000 -0.03947 -0.03946 -0.92360 D20 -0.52003 -0.00002 0.00000 -0.03727 -0.03726 -0.55730 D21 1.58971 -0.00003 0.00000 -0.03961 -0.03957 1.55014 D22 -2.67784 -0.00003 0.00000 -0.03937 -0.03928 -2.71712 D23 1.22944 -0.00002 0.00000 -0.03064 -0.03081 1.19863 D24 -2.94400 -0.00003 0.00000 -0.03298 -0.03312 -2.97712 D25 -0.92837 -0.00002 0.00000 -0.03274 -0.03282 -0.96119 D26 3.00339 -0.00004 0.00000 -0.03426 -0.03433 2.96906 D27 -1.17005 -0.00006 0.00000 -0.03661 -0.03663 -1.20669 D28 0.84558 -0.00005 0.00000 -0.03637 -0.03634 0.80924 D29 -0.05280 0.00012 0.00000 0.04810 0.04811 -0.00469 D30 -1.89602 0.00009 0.00000 0.03066 0.03059 -1.86543 D31 1.72871 0.00007 0.00000 0.03980 0.03969 1.76840 D32 1.83158 0.00006 0.00000 0.02816 0.02824 1.85981 D33 -0.01164 0.00004 0.00000 0.01071 0.01072 -0.00093 D34 -2.67010 0.00002 0.00000 0.01986 0.01982 -2.65028 D35 -1.81486 0.00010 0.00000 0.03872 0.03884 -1.77602 D36 2.62510 0.00007 0.00000 0.02128 0.02132 2.64643 D37 -0.03335 0.00005 0.00000 0.03042 0.03042 -0.00293 D38 1.96329 -0.00006 0.00000 -0.01286 -0.01317 1.95012 D39 -1.18767 -0.00007 0.00000 -0.01377 -0.01402 -1.20169 D40 0.00625 -0.00004 0.00000 -0.01114 -0.01108 -0.00483 D41 3.13848 -0.00005 0.00000 -0.01205 -0.01194 3.12655 D42 -2.66652 -0.00007 0.00000 -0.01930 -0.01933 -2.68586 D43 0.46571 -0.00008 0.00000 -0.02022 -0.02019 0.44552 D44 1.14601 0.00001 0.00000 0.00390 0.00371 1.14973 D45 -0.59350 0.00001 0.00000 0.00493 0.00495 -0.58855 D46 2.95021 0.00000 0.00000 0.00300 0.00295 2.95316 D47 -1.82735 0.00003 0.00000 0.00516 0.00503 -1.82232 D48 2.71632 0.00002 0.00000 0.00619 0.00627 2.72258 D49 -0.02316 0.00001 0.00000 0.00426 0.00426 -0.01889 D50 -0.95776 -0.00008 0.00000 -0.04234 -0.04228 -1.00005 D51 1.14884 -0.00011 0.00000 -0.03845 -0.03851 1.11033 D52 -3.08192 -0.00010 0.00000 -0.04146 -0.04145 -3.12337 D53 0.98427 -0.00009 0.00000 -0.03779 -0.03777 0.94651 D54 3.09088 -0.00011 0.00000 -0.03390 -0.03399 3.05688 D55 -1.13989 -0.00011 0.00000 -0.03691 -0.03693 -1.17682 D56 3.09553 -0.00009 0.00000 -0.04113 -0.04109 3.05445 D57 -1.08105 -0.00011 0.00000 -0.03724 -0.03731 -1.11836 D58 0.97138 -0.00010 0.00000 -0.04025 -0.04025 0.93112 D59 0.01343 -0.00002 0.00000 -0.00698 -0.00704 0.00640 D60 -3.11994 -0.00001 0.00000 -0.00513 -0.00525 -3.12518 D61 -1.93917 0.00000 0.00000 -0.00951 -0.00920 -1.94837 D62 1.21065 0.00001 0.00000 -0.00767 -0.00741 1.20324 D63 2.70287 0.00000 0.00000 -0.01392 -0.01389 2.68897 D64 -0.43051 0.00002 0.00000 -0.01207 -0.01210 -0.44261 D65 0.60305 -0.00006 0.00000 -0.03597 -0.03597 0.56708 D66 2.76421 -0.00004 0.00000 -0.03676 -0.03684 2.72737 D67 -1.50184 -0.00003 0.00000 -0.03783 -0.03786 -1.53970 D68 -1.15933 -0.00005 0.00000 -0.03111 -0.03094 -1.19027 D69 1.00183 -0.00003 0.00000 -0.03190 -0.03182 0.97002 D70 3.01896 -0.00002 0.00000 -0.03297 -0.03283 2.98613 D71 -2.92695 -0.00004 0.00000 -0.03342 -0.03336 -2.96031 D72 -0.76579 -0.00002 0.00000 -0.03421 -0.03424 -0.80002 D73 1.25134 -0.00002 0.00000 -0.03528 -0.03525 1.21609 D74 -0.05521 0.00005 0.00000 0.04872 0.04872 -0.00648 D75 -2.21894 0.00005 0.00000 0.05067 0.05073 -2.16820 D76 2.03240 0.00005 0.00000 0.05162 0.05162 2.08402 D77 -2.15007 0.00005 0.00000 0.05209 0.05209 -2.09798 D78 1.96939 0.00005 0.00000 0.05405 0.05410 2.02349 D79 -0.06246 0.00005 0.00000 0.05499 0.05499 -0.00747 D80 2.10290 0.00006 0.00000 0.05168 0.05162 2.15452 D81 -0.06083 0.00005 0.00000 0.05363 0.05363 -0.00720 D82 -2.09268 0.00005 0.00000 0.05458 0.05452 -2.03816 D83 0.00219 0.00003 0.00000 0.00675 0.00665 0.00884 D84 -3.13199 0.00003 0.00000 0.00747 0.00732 -3.12467 D85 -0.00946 0.00000 0.00000 -0.00006 0.00005 -0.00942 D86 3.12562 -0.00001 0.00000 -0.00152 -0.00137 3.12425 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.136025 0.001800 NO RMS Displacement 0.031186 0.001200 NO Predicted change in Energy=-7.644049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528187 -0.693301 1.180868 2 6 0 -1.704718 0.686873 1.247554 3 6 0 0.215746 1.228043 0.414067 4 6 0 -1.433051 -1.287039 -0.080435 5 6 0 0.308582 0.633558 -0.859298 6 6 0 -1.521375 -0.466580 -1.202748 7 6 0 -2.498439 1.387416 0.198337 8 6 0 -2.399524 0.737418 -1.175423 9 6 0 1.118664 0.463276 1.318407 10 8 0 1.730811 -0.573459 0.586538 11 6 0 1.269769 -0.497878 -0.742750 12 8 0 1.723907 -1.323278 -1.518810 13 8 0 1.429252 0.548449 2.495715 14 1 0 -1.307058 -1.276465 2.087747 15 1 0 -1.606327 1.208514 2.213709 16 1 0 -0.019484 2.275074 0.621260 17 1 0 -1.135328 -2.342230 -0.176978 18 1 0 0.155818 1.135782 -1.817883 19 1 0 -3.574496 1.384764 0.530327 20 1 0 -2.188302 2.464358 0.135597 21 1 0 -2.046873 1.489343 -1.930429 22 1 0 -3.426711 0.413389 -1.504235 23 1 0 -1.274529 -0.868025 -2.199297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393015 0.000000 3 C 2.705707 2.162348 0.000000 4 C 1.397304 2.394511 3.047737 0.000000 5 C 3.049025 2.914626 1.408364 2.707140 0.000000 6 C 2.394384 2.714415 2.916064 1.393033 2.162639 7 C 2.497226 1.490506 2.727405 2.892312 3.092937 8 C 2.891071 2.521136 3.099488 2.496296 2.728472 9 C 2.891782 2.833108 1.489282 3.395822 2.329727 10 O 3.314914 3.718634 2.360207 3.311204 2.360099 11 C 3.401037 3.769950 2.329806 2.892520 1.489164 12 O 4.273318 4.842412 3.538334 3.469383 2.503459 13 O 3.466585 3.376216 2.503538 4.265951 3.538256 14 H 1.100640 2.172270 3.375307 2.171865 3.865690 15 H 2.165586 1.102381 2.561062 3.394245 3.666172 16 H 3.376476 2.398883 1.092947 3.896048 2.234782 17 H 2.171877 3.395432 3.862847 1.100631 3.377240 18 H 3.895372 3.613865 2.234660 3.378356 1.092910 19 H 2.988132 2.120739 3.795261 3.478123 4.192095 20 H 3.391040 2.151687 2.717622 3.832760 3.252088 21 H 3.835770 3.295543 3.268697 3.392278 2.725410 22 H 3.469716 3.257667 4.196551 2.982170 3.796950 23 H 3.394170 3.805727 3.666620 2.165705 2.560585 6 7 8 9 10 6 C 0.000000 7 C 2.520911 0.000000 8 C 1.490470 1.522990 0.000000 9 C 3.767050 3.897694 4.321109 0.000000 10 O 3.713447 4.677850 4.677881 1.408962 0.000000 11 C 2.828969 4.317333 3.895750 2.279258 1.409000 12 O 3.371303 5.303269 4.622452 3.407037 2.234898 13 O 4.838917 4.626939 5.307776 1.220563 2.234854 14 H 3.395468 3.476423 3.987165 3.082647 3.460707 15 H 3.805960 2.211242 3.512450 2.963531 4.118203 16 H 3.619302 2.666837 3.355152 2.250334 3.343482 17 H 2.172395 3.988632 3.475530 3.897117 3.453442 18 H 2.399777 3.342685 2.664811 3.348978 3.344152 19 H 3.262871 1.126110 2.170069 4.847263 5.655446 20 H 3.290343 1.122465 2.178465 4.042202 4.979069 21 H 2.152046 2.178519 1.122403 4.650631 4.986097 22 H 2.120269 2.170062 1.126155 5.350722 5.652011 23 H 1.102362 3.511925 2.211647 4.458024 4.108493 11 12 13 14 15 11 C 0.000000 12 O 1.220572 0.000000 13 O 3.407036 4.439212 0.000000 14 H 3.906142 4.711284 3.314233 0.000000 15 H 4.463670 5.606436 3.119287 2.506103 0.000000 16 H 3.348426 4.535135 2.931493 4.052390 2.488275 17 H 3.083217 3.318735 4.698552 2.508849 4.306391 18 H 2.250698 2.931779 4.535827 4.817976 4.400475 19 H 5.350884 6.293292 5.440557 3.827397 2.595867 20 H 4.637304 5.691101 4.725205 4.310597 2.496876 21 H 4.044718 4.722187 5.706091 4.933838 4.176939 22 H 4.844294 5.435540 6.292711 4.500096 4.215344 23 H 2.954995 3.108205 5.599998 4.306580 4.888428 16 17 18 19 20 16 H 0.000000 17 H 4.816823 0.000000 18 H 2.697802 4.056623 0.000000 19 H 3.665928 4.510022 4.414898 0.000000 20 H 2.230576 4.930491 3.328077 1.800797 0.000000 21 H 3.352431 4.311201 2.233723 2.898256 2.288912 22 H 4.426375 3.821711 3.668070 2.259392 2.903305 23 H 4.405650 2.506477 2.491307 4.220871 4.170311 21 22 23 21 H 0.000000 22 H 1.800909 0.000000 23 H 2.495194 2.599427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847360 -0.703508 1.434140 2 6 0 1.305405 -1.358224 0.293074 3 6 0 -0.278092 -0.704541 -1.026389 4 6 0 0.844671 0.693789 1.437912 5 6 0 -0.276652 0.703823 -1.026056 6 6 0 1.301596 1.356178 0.300809 7 6 0 2.401328 -0.758535 -0.519904 8 6 0 2.402196 0.764431 -0.511606 9 6 0 -1.467870 -1.138828 -0.242944 10 8 0 -2.154936 0.001450 0.218447 11 6 0 -1.466095 1.140429 -0.243618 12 8 0 -1.947801 2.220868 0.057061 13 8 0 -1.950992 -2.218342 0.058745 14 1 0 0.351614 -1.262405 2.242396 15 1 0 1.157455 -2.445295 0.185228 16 1 0 0.139683 -1.349585 -1.803508 17 1 0 0.345982 1.246430 2.248643 18 1 0 0.144751 1.348212 -1.801708 19 1 0 3.377214 -1.129612 -0.097919 20 1 0 2.348268 -1.135651 -1.575790 21 1 0 2.357166 1.153211 -1.563562 22 1 0 3.375366 1.129694 -0.078304 23 1 0 1.149244 2.443109 0.197994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577986 0.8581047 0.6509550 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6226647027 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515040098472E-01 A.U. after 15 cycles Convg = 0.2513D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.56D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009690 0.000001784 -0.000028502 2 6 -0.000005315 -0.000024208 0.000058885 3 6 0.000031335 0.000076997 0.000040131 4 6 0.000007668 0.000021319 0.000014955 5 6 0.000028318 -0.000021011 -0.000070293 6 6 -0.000020283 -0.000057166 -0.000016669 7 6 -0.000027445 0.000009330 -0.000025368 8 6 -0.000019233 0.000028383 0.000014675 9 6 0.000006396 -0.000016821 0.000003055 10 8 -0.000001456 0.000000892 -0.000003270 11 6 0.000004653 -0.000013037 0.000024464 12 8 0.000000320 0.000003492 0.000008329 13 8 0.000004647 0.000000010 -0.000009466 14 1 -0.000000232 0.000003053 -0.000005363 15 1 0.000010457 -0.000004096 0.000001762 16 1 -0.000024434 -0.000001200 -0.000000599 17 1 -0.000001174 0.000006013 0.000001140 18 1 0.000005876 -0.000005279 -0.000008078 19 1 0.000002374 -0.000026861 -0.000011487 20 1 -0.000005912 -0.000000902 -0.000006092 21 1 0.000026060 0.000001417 0.000017776 22 1 -0.000000177 0.000017380 0.000004319 23 1 -0.000012751 0.000000510 -0.000004303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076997 RMS 0.000021522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063626 RMS 0.000010041 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06628 0.00127 0.00420 0.00818 0.00875 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03844 Eigenvalues --- 0.03868 0.04382 0.04924 0.04970 0.05169 Eigenvalues --- 0.05804 0.07197 0.07236 0.07873 0.07963 Eigenvalues --- 0.08726 0.10410 0.11070 0.11131 0.11740 Eigenvalues --- 0.13288 0.14510 0.16722 0.17271 0.25175 Eigenvalues --- 0.30782 0.31499 0.31747 0.32145 0.33624 Eigenvalues --- 0.34563 0.35179 0.35262 0.35499 0.36198 Eigenvalues --- 0.37231 0.37824 0.38934 0.39523 0.40346 Eigenvalues --- 0.40590 0.44250 0.49744 0.53874 0.60806 Eigenvalues --- 0.67290 1.17460 1.183541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R7 D36 D34 1 0.57068 0.57007 -0.14513 0.13555 -0.13482 R2 R1 R10 D45 D2 1 0.12682 -0.12591 -0.12589 0.11280 -0.11272 RFO step: Lambda0=1.635488288D-08 Lambda=-1.60089176D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336281 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63242 -0.00001 0.00000 0.00007 0.00007 2.63249 R2 2.64052 -0.00001 0.00000 -0.00012 -0.00012 2.64041 R3 2.07991 -0.00001 0.00000 -0.00002 -0.00002 2.07989 R4 4.08625 0.00003 0.00000 0.00008 0.00008 4.08632 R5 2.81665 0.00003 0.00000 0.00005 0.00005 2.81669 R6 2.08320 0.00000 0.00000 -0.00003 -0.00003 2.08317 R7 2.66142 0.00006 0.00000 0.00023 0.00023 2.66166 R8 2.81433 0.00001 0.00000 -0.00010 -0.00010 2.81424 R9 2.06537 0.00000 0.00000 -0.00003 -0.00003 2.06534 R10 2.63245 -0.00001 0.00000 0.00003 0.00003 2.63249 R11 2.07989 -0.00001 0.00000 0.00000 0.00000 2.07989 R12 4.08679 0.00003 0.00000 -0.00047 -0.00047 4.08632 R13 2.81411 0.00001 0.00000 0.00012 0.00012 2.81424 R14 2.06530 0.00000 0.00000 0.00004 0.00004 2.06534 R15 2.81658 0.00003 0.00000 0.00011 0.00011 2.81669 R16 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R17 2.87803 -0.00002 0.00000 -0.00004 -0.00004 2.87799 R18 2.12804 -0.00001 0.00000 0.00001 0.00001 2.12805 R19 2.12115 0.00000 0.00000 -0.00007 -0.00007 2.12109 R20 2.12103 0.00000 0.00000 0.00005 0.00005 2.12109 R21 2.12813 -0.00001 0.00000 -0.00007 -0.00007 2.12805 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30653 -0.00001 0.00000 0.00001 0.00001 2.30654 R24 2.66262 -0.00001 0.00000 -0.00007 -0.00007 2.66255 R25 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 A1 2.06331 0.00001 0.00000 -0.00004 -0.00004 2.06326 A2 2.10711 0.00000 0.00000 0.00005 0.00005 2.10716 A3 2.10011 -0.00001 0.00000 0.00001 0.00002 2.10013 A4 1.68802 0.00001 0.00000 0.00059 0.00059 1.68861 A5 2.09377 -0.00001 0.00000 -0.00074 -0.00074 2.09303 A6 2.09379 0.00001 0.00000 0.00013 0.00013 2.09392 A7 1.65488 -0.00001 0.00000 0.00032 0.00032 1.65520 A8 1.71139 0.00000 0.00000 -0.00029 -0.00029 1.71109 A9 2.02870 0.00001 0.00000 0.00037 0.00037 2.02907 A10 1.87697 -0.00001 0.00000 0.00061 0.00061 1.87757 A11 1.74760 0.00001 0.00000 -0.00188 -0.00188 1.74572 A12 1.54633 0.00000 0.00000 0.00038 0.00038 1.54671 A13 1.86743 -0.00001 0.00000 0.00005 0.00005 1.86748 A14 2.20181 0.00001 0.00000 -0.00011 -0.00011 2.20170 A15 2.10286 0.00001 0.00000 0.00043 0.00043 2.10329 A16 2.06311 0.00001 0.00000 0.00016 0.00016 2.06326 A17 2.10014 -0.00001 0.00000 -0.00002 -0.00002 2.10013 A18 2.10730 -0.00001 0.00000 -0.00014 -0.00014 2.10716 A19 1.87815 -0.00001 0.00000 -0.00057 -0.00058 1.87757 A20 1.86763 -0.00001 0.00000 -0.00016 -0.00015 1.86748 A21 2.20165 0.00001 0.00000 0.00005 0.00005 2.20170 A22 1.74375 0.00001 0.00000 0.00196 0.00196 1.74571 A23 1.54699 0.00000 0.00000 -0.00028 -0.00028 1.54671 A24 2.10366 0.00001 0.00000 -0.00037 -0.00037 2.10329 A25 1.68908 0.00000 0.00000 -0.00047 -0.00047 1.68861 A26 2.09250 -0.00001 0.00000 0.00053 0.00053 2.09303 A27 2.09399 0.00001 0.00000 -0.00007 -0.00007 2.09392 A28 1.65560 0.00000 0.00000 -0.00040 -0.00040 1.65520 A29 1.71059 0.00000 0.00000 0.00050 0.00050 1.71109 A30 2.02938 0.00001 0.00000 -0.00031 -0.00031 2.02907 A31 1.98207 0.00001 0.00000 -0.00007 -0.00008 1.98199 A32 1.87571 0.00001 0.00000 -0.00025 -0.00025 1.87546 A33 1.92107 0.00000 0.00000 0.00023 0.00023 1.92130 A34 1.90390 -0.00001 0.00000 -0.00013 -0.00013 1.90378 A35 1.91890 0.00000 0.00000 -0.00001 0.00000 1.91890 A36 1.85746 0.00001 0.00000 0.00024 0.00024 1.85770 A37 1.98184 0.00001 0.00000 0.00016 0.00016 1.98199 A38 1.92167 0.00000 0.00000 -0.00037 -0.00036 1.92130 A39 1.87509 0.00001 0.00000 0.00037 0.00037 1.87546 A40 1.91904 0.00000 0.00000 -0.00014 -0.00014 1.91890 A41 1.90385 -0.00002 0.00000 -0.00007 -0.00007 1.90378 A42 1.85765 0.00001 0.00000 0.00006 0.00006 1.85770 A43 1.90270 0.00001 0.00000 0.00003 0.00003 1.90272 A44 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A45 2.02842 -0.00001 0.00000 -0.00003 -0.00003 2.02839 A46 1.88433 0.00001 0.00000 0.00001 0.00001 1.88433 A47 1.90265 0.00001 0.00000 0.00008 0.00007 1.90272 A48 2.35207 0.00000 0.00000 -0.00004 -0.00004 2.35203 A49 2.02843 -0.00001 0.00000 -0.00004 -0.00004 2.02839 D1 -1.15013 0.00000 0.00000 0.00026 0.00026 -1.14986 D2 0.58694 -0.00001 0.00000 0.00083 0.00083 0.58778 D3 -2.95379 0.00000 0.00000 0.00021 0.00021 -2.95357 D4 1.82176 0.00000 0.00000 0.00040 0.00040 1.82216 D5 -2.72436 0.00000 0.00000 0.00097 0.00097 -2.72339 D6 0.01810 0.00000 0.00000 0.00035 0.00035 0.01845 D7 -0.00119 0.00000 0.00000 0.00119 0.00119 0.00000 D8 2.97158 0.00000 0.00000 0.00115 0.00115 2.97273 D9 -2.97378 0.00000 0.00000 0.00105 0.00105 -2.97273 D10 -0.00101 0.00000 0.00000 0.00101 0.00101 0.00000 D11 1.00817 -0.00002 0.00000 -0.00414 -0.00414 1.00403 D12 -0.93936 -0.00001 0.00000 -0.00362 -0.00362 -0.94298 D13 -3.04665 -0.00001 0.00000 -0.00398 -0.00398 -3.05064 D14 -1.10318 0.00000 0.00000 -0.00355 -0.00355 -1.10673 D15 -3.05072 0.00001 0.00000 -0.00302 -0.00302 -3.05374 D16 1.12517 0.00000 0.00000 -0.00339 -0.00339 1.12179 D17 3.13123 -0.00001 0.00000 -0.00394 -0.00394 3.12729 D18 1.18369 0.00000 0.00000 -0.00341 -0.00341 1.18028 D19 -0.92360 -0.00001 0.00000 -0.00378 -0.00378 -0.92738 D20 -0.55730 0.00000 0.00000 -0.00490 -0.00490 -0.56220 D21 1.55014 -0.00001 0.00000 -0.00529 -0.00529 1.54485 D22 -2.71712 0.00000 0.00000 -0.00502 -0.00502 -2.72214 D23 1.19863 0.00000 0.00000 -0.00417 -0.00417 1.19446 D24 -2.97712 -0.00001 0.00000 -0.00455 -0.00455 -2.98167 D25 -0.96119 0.00000 0.00000 -0.00428 -0.00428 -0.96548 D26 2.96906 0.00000 0.00000 -0.00426 -0.00426 2.96480 D27 -1.20669 -0.00001 0.00000 -0.00465 -0.00465 -1.21134 D28 0.80924 0.00000 0.00000 -0.00438 -0.00438 0.80486 D29 -0.00469 0.00001 0.00000 0.00468 0.00468 -0.00001 D30 -1.86543 0.00000 0.00000 0.00277 0.00277 -1.86266 D31 1.76840 0.00000 0.00000 0.00387 0.00387 1.77227 D32 1.85981 0.00001 0.00000 0.00283 0.00283 1.86265 D33 -0.00093 0.00000 0.00000 0.00092 0.00092 0.00000 D34 -2.65028 0.00000 0.00000 0.00203 0.00202 -2.64825 D35 -1.77602 0.00001 0.00000 0.00373 0.00373 -1.77229 D36 2.64643 0.00001 0.00000 0.00182 0.00182 2.64825 D37 -0.00293 0.00001 0.00000 0.00292 0.00292 -0.00001 D38 1.95012 -0.00001 0.00000 -0.00090 -0.00091 1.94921 D39 -1.20169 -0.00001 0.00000 -0.00084 -0.00085 -1.20254 D40 -0.00483 0.00000 0.00000 -0.00083 -0.00083 -0.00566 D41 3.12655 0.00000 0.00000 -0.00077 -0.00077 3.12578 D42 -2.68586 0.00000 0.00000 -0.00149 -0.00149 -2.68735 D43 0.44552 0.00000 0.00000 -0.00143 -0.00143 0.44409 D44 1.14973 0.00000 0.00000 0.00013 0.00013 1.14986 D45 -0.58855 0.00001 0.00000 0.00077 0.00077 -0.58778 D46 2.95316 0.00000 0.00000 0.00041 0.00041 2.95357 D47 -1.82232 0.00000 0.00000 0.00016 0.00016 -1.82216 D48 2.72258 0.00000 0.00000 0.00080 0.00080 2.72338 D49 -0.01889 0.00000 0.00000 0.00044 0.00044 -0.01845 D50 -1.00005 0.00000 0.00000 -0.00397 -0.00397 -1.00401 D51 1.11033 -0.00001 0.00000 -0.00358 -0.00359 1.10674 D52 -3.12337 0.00000 0.00000 -0.00390 -0.00390 -3.12727 D53 0.94651 -0.00001 0.00000 -0.00351 -0.00351 0.94299 D54 3.05688 -0.00002 0.00000 -0.00313 -0.00313 3.05375 D55 -1.17682 -0.00001 0.00000 -0.00344 -0.00345 -1.18026 D56 3.05445 0.00000 0.00000 -0.00380 -0.00380 3.05065 D57 -1.11836 -0.00001 0.00000 -0.00341 -0.00341 -1.12177 D58 0.93112 -0.00001 0.00000 -0.00373 -0.00373 0.92740 D59 0.00640 0.00000 0.00000 -0.00073 -0.00073 0.00566 D60 -3.12518 0.00000 0.00000 -0.00059 -0.00059 -3.12577 D61 -1.94837 0.00000 0.00000 -0.00084 -0.00084 -1.94921 D62 1.20324 0.00001 0.00000 -0.00070 -0.00070 1.20254 D63 2.68897 0.00000 0.00000 -0.00162 -0.00162 2.68735 D64 -0.44261 0.00000 0.00000 -0.00147 -0.00147 -0.44408 D65 0.56708 -0.00001 0.00000 -0.00487 -0.00487 0.56221 D66 2.72737 -0.00001 0.00000 -0.00521 -0.00522 2.72215 D67 -1.53970 0.00000 0.00000 -0.00513 -0.00513 -1.54484 D68 -1.19027 -0.00001 0.00000 -0.00418 -0.00418 -1.19445 D69 0.97002 -0.00001 0.00000 -0.00453 -0.00453 0.96549 D70 2.98613 0.00000 0.00000 -0.00444 -0.00444 2.98169 D71 -2.96031 -0.00001 0.00000 -0.00448 -0.00448 -2.96479 D72 -0.80002 -0.00001 0.00000 -0.00482 -0.00483 -0.80485 D73 1.21609 0.00000 0.00000 -0.00474 -0.00474 1.21135 D74 -0.00648 0.00001 0.00000 0.00647 0.00647 -0.00001 D75 -2.16820 0.00001 0.00000 0.00694 0.00694 -2.16126 D76 2.08402 0.00001 0.00000 0.00700 0.00700 2.09102 D77 -2.09798 0.00001 0.00000 0.00693 0.00693 -2.09104 D78 2.02349 0.00001 0.00000 0.00740 0.00740 2.03089 D79 -0.00747 0.00001 0.00000 0.00746 0.00746 -0.00001 D80 2.15452 0.00001 0.00000 0.00672 0.00672 2.16124 D81 -0.00720 0.00001 0.00000 0.00719 0.00719 -0.00001 D82 -2.03816 0.00001 0.00000 0.00724 0.00724 -2.03092 D83 0.00884 0.00000 0.00000 0.00037 0.00037 0.00921 D84 -3.12467 0.00000 0.00000 0.00032 0.00032 -3.12435 D85 -0.00942 0.00000 0.00000 0.00021 0.00021 -0.00921 D86 3.12425 0.00000 0.00000 0.00010 0.00010 3.12435 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013046 0.001800 NO RMS Displacement 0.003363 0.001200 NO Predicted change in Energy=-7.922672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527088 -0.694291 1.180058 2 6 0 -1.703349 0.685894 1.247971 3 6 0 0.215354 1.228636 0.411348 4 6 0 -1.434064 -1.287099 -0.081771 5 6 0 0.309121 0.631065 -0.860640 6 6 0 -1.522627 -0.465792 -1.203469 7 6 0 -2.499753 1.386155 0.200566 8 6 0 -2.398366 0.740002 -1.174801 9 6 0 1.118290 0.466688 1.317961 10 8 0 1.730610 -0.572151 0.589228 11 6 0 1.270028 -0.500307 -0.740387 12 8 0 1.724315 -1.328011 -1.513896 13 8 0 1.428782 0.555353 2.495042 14 1 0 -1.304701 -1.278160 2.086165 15 1 0 -1.603171 1.207005 2.214210 16 1 0 -0.021382 2.275845 0.615804 17 1 0 -1.137673 -2.342559 -0.179477 18 1 0 0.158219 1.131231 -1.820617 19 1 0 -3.575772 1.378095 0.532616 20 1 0 -2.193947 2.464451 0.140487 21 1 0 -2.041594 1.493413 -1.926423 22 1 0 -3.425375 0.419596 -1.507565 23 1 0 -1.277707 -0.867058 -2.200570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.706412 2.162389 0.000000 4 C 1.397243 2.394458 3.048387 0.000000 5 C 3.048389 2.915352 1.408488 2.706415 0.000000 6 C 2.394458 2.714516 2.915355 1.393052 2.162389 7 C 2.496746 1.490530 2.727828 2.891659 3.096141 8 C 2.891658 2.521071 3.096153 2.496744 2.727829 9 C 2.892216 2.831006 1.489229 3.398460 2.329823 10 O 3.313094 3.716005 2.360185 3.313088 2.360185 11 C 3.398470 3.768503 2.329823 2.892219 1.489229 12 O 4.269732 4.840724 3.538357 3.468143 2.503497 13 O 3.468135 3.373792 2.503497 4.269717 3.538357 14 H 1.100631 2.172326 3.376329 2.171811 3.864352 15 H 2.165684 1.102366 2.560822 3.394213 3.666506 16 H 3.377461 2.399290 1.092929 3.895748 2.234820 17 H 2.171811 3.395457 3.864348 1.100631 3.376334 18 H 3.895746 3.616627 2.234820 3.377465 1.092929 19 H 2.985142 2.120575 3.796008 3.473851 4.194235 20 H 3.391617 2.151853 2.721275 3.834182 3.260201 21 H 3.834187 3.292912 3.260229 3.391619 2.721286 22 H 3.473838 3.260255 4.194244 2.985132 3.796010 23 H 3.394213 3.805951 3.666508 2.165684 2.560822 6 7 8 9 10 6 C 0.000000 7 C 2.521070 0.000000 8 C 1.490531 1.522966 0.000000 9 C 3.768496 3.896694 4.319193 0.000000 10 O 3.715995 4.677819 4.677818 1.408962 0.000000 11 C 2.830999 4.319187 3.896690 2.279232 1.408962 12 O 3.373784 5.305547 4.624734 3.406996 2.234836 13 O 4.840716 4.624742 5.305554 1.220568 2.234836 14 H 3.395457 3.475947 3.987855 3.083102 3.457222 15 H 3.805951 2.211497 3.512239 2.959338 4.113400 16 H 3.616637 2.665763 3.348900 2.250539 3.343840 17 H 2.172326 3.987857 3.475946 3.901738 3.457210 18 H 2.399291 3.348877 2.665758 3.348735 3.343841 19 H 3.260263 1.126117 2.169959 4.845786 5.653702 20 H 3.292904 1.122430 2.178416 4.043317 4.982416 21 H 2.151853 2.178416 1.122430 4.643819 4.982426 22 H 2.120575 2.169959 1.126117 5.350767 5.653696 23 H 1.102366 3.512238 2.211497 4.460912 4.113382 11 12 13 14 15 11 C 0.000000 12 O 1.220568 0.000000 13 O 3.406996 4.439142 0.000000 14 H 3.901754 4.705089 3.316757 0.000000 15 H 4.460923 5.603325 3.113882 2.506297 0.000000 16 H 3.348733 4.535511 2.931656 4.054605 2.489855 17 H 3.083106 3.316770 4.705065 2.508780 4.306487 18 H 2.250540 2.931655 4.535513 4.817494 4.403188 19 H 5.350767 6.293024 5.438160 3.824522 2.597726 20 H 4.643797 5.698468 4.723637 4.310865 2.496099 21 H 4.043320 4.723630 5.698492 4.932088 4.173618 22 H 4.845781 5.438150 6.293023 4.504945 4.218062 23 H 2.959323 3.113862 5.603312 4.306487 4.888552 16 17 18 19 20 16 H 0.000000 17 H 4.817493 0.000000 18 H 2.697878 4.054614 0.000000 19 H 3.666955 4.504960 4.420559 0.000000 20 H 2.231935 4.932083 3.340074 1.800937 0.000000 21 H 3.340116 4.310866 2.231938 2.900668 2.288722 22 H 4.420580 3.824512 3.666957 2.259132 2.900677 23 H 4.403198 2.506298 2.489861 4.218070 4.173607 21 22 23 21 H 0.000000 22 H 1.800938 0.000000 23 H 2.496097 2.597732 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846103 -0.698631 1.436051 2 6 0 1.303474 -1.357260 0.296923 3 6 0 -0.277319 -0.704244 -1.026175 4 6 0 0.846098 0.698612 1.436059 5 6 0 -0.277316 0.704243 -1.026174 6 6 0 1.303466 1.357256 0.296939 7 6 0 2.401731 -0.761477 -0.515822 8 6 0 2.401732 0.761490 -0.515807 9 6 0 -1.466983 -1.139615 -0.243260 10 8 0 -2.154904 0.000002 0.218486 11 6 0 -1.466980 1.139617 -0.243261 12 8 0 -1.949482 2.219573 0.057862 13 8 0 -1.949486 -2.219569 0.057865 14 1 0 0.349008 -1.254406 2.245619 15 1 0 1.153394 -2.444278 0.191673 16 1 0 0.142225 -1.348940 -1.802606 17 1 0 0.348999 1.254374 2.245633 18 1 0 0.142234 1.348939 -1.802601 19 1 0 3.376313 -1.129564 -0.088221 20 1 0 2.352536 -1.144344 -1.569787 21 1 0 2.352548 1.144378 -1.569765 22 1 0 3.376308 1.129568 -0.088187 23 1 0 1.153377 2.444274 0.191700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578001 0.8580962 0.6509526 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6221099713 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515048024761E-01 A.U. after 12 cycles Convg = 0.7357D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000070 -0.000000013 -0.000000235 2 6 -0.000000096 -0.000000177 0.000000923 3 6 0.000000254 0.000000675 0.000000758 4 6 0.000000107 0.000000175 0.000000182 5 6 0.000000460 -0.000000197 -0.000000962 6 6 -0.000000172 -0.000000759 -0.000000497 7 6 -0.000000496 0.000000159 -0.000000598 8 6 -0.000000285 0.000000523 0.000000243 9 6 0.000000190 -0.000000278 -0.000000094 10 8 -0.000000039 0.000000057 0.000000005 11 6 0.000000071 -0.000000131 0.000000278 12 8 0.000000007 0.000000054 0.000000112 13 8 0.000000009 -0.000000028 -0.000000124 14 1 -0.000000014 0.000000031 -0.000000071 15 1 -0.000000008 -0.000000018 0.000000005 16 1 -0.000000161 0.000000000 0.000000099 17 1 0.000000013 0.000000091 0.000000014 18 1 -0.000000077 -0.000000059 -0.000000102 19 1 0.000000039 -0.000000169 -0.000000207 20 1 0.000000094 -0.000000108 -0.000000212 21 1 0.000000078 0.000000076 0.000000223 22 1 -0.000000022 0.000000100 0.000000254 23 1 -0.000000022 -0.000000005 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000962 RMS 0.000000290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000883 RMS 0.000000141 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38937 0.39522 0.40345 Eigenvalues --- 0.40585 0.44244 0.49745 0.53870 0.60800 Eigenvalues --- 0.67286 1.17462 1.183561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R7 D36 D34 1 0.57041 0.57041 -0.14524 0.13514 -0.13514 R2 R10 R1 D45 D2 1 0.12683 -0.12595 -0.12595 0.11274 -0.11274 RFO step: Lambda0=1.848167452D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R5 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R8 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R9 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R10 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R13 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R14 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R15 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R16 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R17 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R20 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A5 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A6 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A7 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A8 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A9 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A10 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A11 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A12 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A13 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A14 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A15 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A16 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A19 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A20 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A21 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A22 1.74571 0.00000 0.00000 0.00000 0.00000 1.74572 A23 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A24 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A25 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A26 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A27 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A28 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A29 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A30 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A31 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A32 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A33 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A34 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A35 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A36 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A37 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A38 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A39 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A40 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A41 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A42 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A43 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A44 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 D1 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D2 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D3 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D4 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D5 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D6 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D9 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.00403 0.00000 0.00000 -0.00001 -0.00001 1.00402 D12 -0.94298 0.00000 0.00000 -0.00001 -0.00001 -0.94299 D13 -3.05064 0.00000 0.00000 -0.00001 -0.00001 -3.05064 D14 -1.10673 0.00000 0.00000 -0.00001 -0.00001 -1.10674 D15 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D16 1.12179 0.00000 0.00000 -0.00001 -0.00001 1.12178 D17 3.12729 0.00000 0.00000 -0.00001 -0.00001 3.12728 D18 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18027 D19 -0.92738 0.00000 0.00000 -0.00001 -0.00001 -0.92739 D20 -0.56220 0.00000 0.00000 -0.00001 -0.00001 -0.56220 D21 1.54485 0.00000 0.00000 -0.00001 -0.00001 1.54484 D22 -2.72214 0.00000 0.00000 -0.00001 -0.00001 -2.72214 D23 1.19446 0.00000 0.00000 -0.00001 -0.00001 1.19446 D24 -2.98167 0.00000 0.00000 -0.00001 -0.00001 -2.98168 D25 -0.96548 0.00000 0.00000 -0.00001 -0.00001 -0.96548 D26 2.96480 0.00000 0.00000 -0.00001 -0.00001 2.96480 D27 -1.21134 0.00000 0.00000 -0.00001 -0.00001 -1.21134 D28 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -1.86266 0.00000 0.00000 0.00000 0.00000 -1.86266 D31 1.77227 0.00000 0.00000 0.00001 0.00001 1.77228 D32 1.86265 0.00000 0.00000 0.00001 0.00001 1.86265 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.64825 0.00000 0.00000 0.00001 0.00001 -2.64825 D35 -1.77229 0.00000 0.00000 0.00001 0.00001 -1.77228 D36 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D39 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D40 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D41 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D42 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D43 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D44 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D45 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D46 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D47 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D48 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D49 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D50 -1.00401 0.00000 0.00000 -0.00001 -0.00001 -1.00402 D51 1.10674 0.00000 0.00000 -0.00001 -0.00001 1.10674 D52 -3.12727 0.00000 0.00000 -0.00001 -0.00001 -3.12728 D53 0.94299 0.00000 0.00000 -0.00001 -0.00001 0.94299 D54 3.05375 0.00000 0.00000 -0.00001 -0.00001 3.05374 D55 -1.18026 0.00000 0.00000 -0.00001 -0.00001 -1.18027 D56 3.05065 0.00000 0.00000 -0.00001 -0.00001 3.05064 D57 -1.12177 0.00000 0.00000 -0.00001 -0.00001 -1.12178 D58 0.92740 0.00000 0.00000 -0.00001 -0.00001 0.92739 D59 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D60 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12578 D61 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D62 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D63 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D64 -0.44408 0.00000 0.00000 0.00000 0.00000 -0.44409 D65 0.56221 0.00000 0.00000 -0.00001 -0.00001 0.56220 D66 2.72215 0.00000 0.00000 -0.00001 -0.00001 2.72214 D67 -1.54484 0.00000 0.00000 -0.00001 -0.00001 -1.54484 D68 -1.19445 0.00000 0.00000 -0.00001 -0.00001 -1.19446 D69 0.96549 0.00000 0.00000 -0.00001 -0.00001 0.96548 D70 2.98169 0.00000 0.00000 -0.00001 -0.00001 2.98168 D71 -2.96479 0.00000 0.00000 -0.00001 -0.00001 -2.96480 D72 -0.80485 0.00000 0.00000 -0.00001 -0.00001 -0.80486 D73 1.21135 0.00000 0.00000 -0.00001 -0.00001 1.21134 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 -2.16126 0.00000 0.00000 0.00001 0.00001 -2.16125 D76 2.09102 0.00000 0.00000 0.00001 0.00001 2.09103 D77 -2.09104 0.00000 0.00000 0.00001 0.00001 -2.09103 D78 2.03089 0.00000 0.00000 0.00001 0.00001 2.03091 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 2.16124 0.00000 0.00000 0.00001 0.00001 2.16125 D81 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D82 -2.03092 0.00000 0.00000 0.00001 0.00001 -2.03091 D83 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D84 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D85 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D86 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-8.146292D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4085 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4892 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0929 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3931 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1006 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1624 -DE/DX = 0.0 ! ! R13 R(5,11) 1.4892 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0929 -DE/DX = 0.0 ! ! R15 R(6,8) 1.4905 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,8) 1.523 -DE/DX = 0.0 ! ! R18 R(7,19) 1.1261 -DE/DX = 0.0 ! ! R19 R(7,20) 1.1224 -DE/DX = 0.0 ! ! R20 R(8,21) 1.1224 -DE/DX = 0.0 ! ! R21 R(8,22) 1.1261 -DE/DX = 0.0 ! ! R22 R(9,10) 1.409 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2206 -DE/DX = 0.0 ! ! R24 R(10,11) 1.409 -DE/DX = 0.0 ! ! R25 R(11,12) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.7315 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.3283 -DE/DX = 0.0 ! ! A4 A(1,2,3) 96.7503 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9216 -DE/DX = 0.0 ! ! A6 A(1,2,15) 119.9727 -DE/DX = 0.0 ! ! A7 A(3,2,7) 94.836 -DE/DX = 0.0 ! ! A8 A(3,2,15) 98.0385 -DE/DX = 0.0 ! ! A9 A(7,2,15) 116.2571 -DE/DX = 0.0 ! ! A10 A(2,3,5) 107.5769 -DE/DX = 0.0 ! ! A11 A(2,3,9) 100.0223 -DE/DX = 0.0 ! ! A12 A(2,3,16) 88.6201 -DE/DX = 0.0 ! ! A13 A(5,3,9) 106.9985 -DE/DX = 0.0 ! ! A14 A(5,3,16) 126.1484 -DE/DX = 0.0 ! ! A15 A(9,3,16) 120.5095 -DE/DX = 0.0 ! ! A16 A(1,4,6) 118.2163 -DE/DX = 0.0 ! ! A17 A(1,4,17) 120.3283 -DE/DX = 0.0 ! ! A18 A(6,4,17) 120.7316 -DE/DX = 0.0 ! ! A19 A(3,5,6) 107.5771 -DE/DX = 0.0 ! ! A20 A(3,5,11) 106.9986 -DE/DX = 0.0 ! ! A21 A(3,5,18) 126.1484 -DE/DX = 0.0 ! ! A22 A(6,5,11) 100.022 -DE/DX = 0.0 ! ! A23 A(6,5,18) 88.6201 -DE/DX = 0.0 ! ! A24 A(11,5,18) 120.5096 -DE/DX = 0.0 ! ! A25 A(4,6,5) 96.7504 -DE/DX = 0.0 ! ! A26 A(4,6,8) 119.9215 -DE/DX = 0.0 ! ! A27 A(4,6,23) 119.9727 -DE/DX = 0.0 ! ! A28 A(5,6,8) 94.836 -DE/DX = 0.0 ! ! A29 A(5,6,23) 98.0384 -DE/DX = 0.0 ! ! A30 A(8,6,23) 116.2572 -DE/DX = 0.0 ! ! A31 A(2,7,8) 113.5599 -DE/DX = 0.0 ! ! A32 A(2,7,19) 107.456 -DE/DX = 0.0 ! ! A33 A(2,7,20) 110.0826 -DE/DX = 0.0 ! ! A34 A(8,7,19) 109.0783 -DE/DX = 0.0 ! ! A35 A(8,7,20) 109.9448 -DE/DX = 0.0 ! ! A36 A(19,7,20) 106.4386 -DE/DX = 0.0 ! ! A37 A(6,8,7) 113.5598 -DE/DX = 0.0 ! ! A38 A(6,8,21) 110.0826 -DE/DX = 0.0 ! ! A39 A(6,8,22) 107.456 -DE/DX = 0.0 ! ! A40 A(7,8,21) 109.9448 -DE/DX = 0.0 ! ! A41 A(7,8,22) 109.0783 -DE/DX = 0.0 ! ! A42 A(21,8,22) 106.4386 -DE/DX = 0.0 ! ! A43 A(3,9,10) 109.0179 -DE/DX = 0.0 ! ! A44 A(3,9,13) 134.7616 -DE/DX = 0.0 ! ! A45 A(10,9,13) 116.2183 -DE/DX = 0.0 ! ! A46 A(9,10,11) 107.9643 -DE/DX = 0.0 ! ! A47 A(5,11,10) 109.0179 -DE/DX = 0.0 ! ! A48 A(5,11,12) 134.7616 -DE/DX = 0.0 ! ! A49 A(10,11,12) 116.2183 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -65.8823 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 33.677 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -169.2273 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 104.4021 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) -156.0386 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) 1.0571 -DE/DX = 0.0 ! ! D7 D(2,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 170.3249 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) -170.3251 -DE/DX = 0.0 ! ! D10 D(14,1,4,17) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 57.5267 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -54.0287 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -174.7886 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -63.411 -DE/DX = 0.0 ! ! D15 D(7,2,3,9) -174.9664 -DE/DX = 0.0 ! ! D16 D(7,2,3,16) 64.2737 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) 179.1802 -DE/DX = 0.0 ! ! D18 D(15,2,3,9) 67.6249 -DE/DX = 0.0 ! ! D19 D(15,2,3,16) -53.135 -DE/DX = 0.0 ! ! D20 D(1,2,7,8) -32.2115 -DE/DX = 0.0 ! ! D21 D(1,2,7,19) 88.5135 -DE/DX = 0.0 ! ! D22 D(1,2,7,20) -155.9669 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 68.4377 -DE/DX = 0.0 ! ! D24 D(3,2,7,19) -170.8373 -DE/DX = 0.0 ! ! D25 D(3,2,7,20) -55.3177 -DE/DX = 0.0 ! ! D26 D(15,2,7,8) 169.8706 -DE/DX = 0.0 ! ! D27 D(15,2,7,19) -69.4044 -DE/DX = 0.0 ! ! D28 D(15,2,7,20) 46.1151 -DE/DX = 0.0 ! ! D29 D(2,3,5,6) -0.0005 -DE/DX = 0.0 ! ! D30 D(2,3,5,11) -106.7225 -DE/DX = 0.0 ! ! D31 D(2,3,5,18) 101.5438 -DE/DX = 0.0 ! ! D32 D(9,3,5,6) 106.7218 -DE/DX = 0.0 ! ! D33 D(9,3,5,11) -0.0001 -DE/DX = 0.0 ! ! D34 D(9,3,5,18) -151.7338 -DE/DX = 0.0 ! ! D35 D(16,3,5,6) -101.5447 -DE/DX = 0.0 ! ! D36 D(16,3,5,11) 151.7334 -DE/DX = 0.0 ! ! D37 D(16,3,5,18) -0.0003 -DE/DX = 0.0 ! ! D38 D(2,3,9,10) 111.6817 -DE/DX = 0.0 ! ! D39 D(2,3,9,13) -68.9002 -DE/DX = 0.0 ! ! D40 D(5,3,9,10) -0.3242 -DE/DX = 0.0 ! ! D41 D(5,3,9,13) 179.0939 -DE/DX = 0.0 ! ! D42 D(16,3,9,10) -153.9737 -DE/DX = 0.0 ! ! D43 D(16,3,9,13) 25.4444 -DE/DX = 0.0 ! ! D44 D(1,4,6,5) 65.8822 -DE/DX = 0.0 ! ! D45 D(1,4,6,8) -33.6773 -DE/DX = 0.0 ! ! D46 D(1,4,6,23) 169.2272 -DE/DX = 0.0 ! ! D47 D(17,4,6,5) -104.4022 -DE/DX = 0.0 ! ! D48 D(17,4,6,8) 156.0383 -DE/DX = 0.0 ! ! D49 D(17,4,6,23) -1.0572 -DE/DX = 0.0 ! ! D50 D(3,5,6,4) -57.5258 -DE/DX = 0.0 ! ! D51 D(3,5,6,8) 63.4118 -DE/DX = 0.0 ! ! D52 D(3,5,6,23) -179.1794 -DE/DX = 0.0 ! ! D53 D(11,5,6,4) 54.0295 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) 174.9671 -DE/DX = 0.0 ! ! D55 D(11,5,6,23) -67.6241 -DE/DX = 0.0 ! ! D56 D(18,5,6,4) 174.7895 -DE/DX = 0.0 ! ! D57 D(18,5,6,8) -64.273 -DE/DX = 0.0 ! ! D58 D(18,5,6,23) 53.1358 -DE/DX = 0.0 ! ! D59 D(3,5,11,10) 0.3245 -DE/DX = 0.0 ! ! D60 D(3,5,11,12) -179.0936 -DE/DX = 0.0 ! ! D61 D(6,5,11,10) -111.6814 -DE/DX = 0.0 ! ! D62 D(6,5,11,12) 68.9005 -DE/DX = 0.0 ! ! D63 D(18,5,11,10) 153.9741 -DE/DX = 0.0 ! ! D64 D(18,5,11,12) -25.444 -DE/DX = 0.0 ! ! D65 D(4,6,8,7) 32.2124 -DE/DX = 0.0 ! ! D66 D(4,6,8,21) 155.9679 -DE/DX = 0.0 ! ! D67 D(4,6,8,22) -88.5125 -DE/DX = 0.0 ! ! D68 D(5,6,8,7) -68.4369 -DE/DX = 0.0 ! ! D69 D(5,6,8,21) 55.3185 -DE/DX = 0.0 ! ! D70 D(5,6,8,22) 170.8381 -DE/DX = 0.0 ! ! D71 D(23,6,8,7) -169.8698 -DE/DX = 0.0 ! ! D72 D(23,6,8,21) -46.1143 -DE/DX = 0.0 ! ! D73 D(23,6,8,22) 69.4053 -DE/DX = 0.0 ! ! D74 D(2,7,8,6) -0.0006 -DE/DX = 0.0 ! ! D75 D(2,7,8,21) -123.831 -DE/DX = 0.0 ! ! D76 D(2,7,8,22) 119.8066 -DE/DX = 0.0 ! ! D77 D(19,7,8,6) -119.808 -DE/DX = 0.0 ! ! D78 D(19,7,8,21) 116.3616 -DE/DX = 0.0 ! ! D79 D(19,7,8,22) -0.0007 -DE/DX = 0.0 ! ! D80 D(20,7,8,6) 123.8298 -DE/DX = 0.0 ! ! D81 D(20,7,8,21) -0.0006 -DE/DX = 0.0 ! ! D82 D(20,7,8,22) -116.3629 -DE/DX = 0.0 ! ! D83 D(3,9,10,11) 0.5274 -DE/DX = 0.0 ! ! D84 D(13,9,10,11) -179.012 -DE/DX = 0.0 ! ! D85 D(9,10,11,5) -0.5275 -DE/DX = 0.0 ! ! D86 D(9,10,11,12) 179.0119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527088 -0.694291 1.180058 2 6 0 -1.703349 0.685894 1.247971 3 6 0 0.215354 1.228636 0.411348 4 6 0 -1.434064 -1.287099 -0.081771 5 6 0 0.309121 0.631065 -0.860640 6 6 0 -1.522627 -0.465792 -1.203469 7 6 0 -2.499753 1.386155 0.200566 8 6 0 -2.398366 0.740002 -1.174801 9 6 0 1.118290 0.466688 1.317961 10 8 0 1.730610 -0.572151 0.589228 11 6 0 1.270028 -0.500307 -0.740387 12 8 0 1.724315 -1.328011 -1.513896 13 8 0 1.428782 0.555353 2.495042 14 1 0 -1.304701 -1.278160 2.086165 15 1 0 -1.603171 1.207005 2.214210 16 1 0 -0.021382 2.275845 0.615804 17 1 0 -1.137673 -2.342559 -0.179477 18 1 0 0.158219 1.131231 -1.820617 19 1 0 -3.575772 1.378095 0.532616 20 1 0 -2.193947 2.464451 0.140487 21 1 0 -2.041594 1.493413 -1.926423 22 1 0 -3.425375 0.419596 -1.507565 23 1 0 -1.277707 -0.867058 -2.200570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.706412 2.162389 0.000000 4 C 1.397243 2.394458 3.048387 0.000000 5 C 3.048389 2.915352 1.408488 2.706415 0.000000 6 C 2.394458 2.714516 2.915355 1.393052 2.162389 7 C 2.496746 1.490530 2.727828 2.891659 3.096141 8 C 2.891658 2.521071 3.096153 2.496744 2.727829 9 C 2.892216 2.831006 1.489229 3.398460 2.329823 10 O 3.313094 3.716005 2.360185 3.313088 2.360185 11 C 3.398470 3.768503 2.329823 2.892219 1.489229 12 O 4.269732 4.840724 3.538357 3.468143 2.503497 13 O 3.468135 3.373792 2.503497 4.269717 3.538357 14 H 1.100631 2.172326 3.376329 2.171811 3.864352 15 H 2.165684 1.102366 2.560822 3.394213 3.666506 16 H 3.377461 2.399290 1.092929 3.895748 2.234820 17 H 2.171811 3.395457 3.864348 1.100631 3.376334 18 H 3.895746 3.616627 2.234820 3.377465 1.092929 19 H 2.985142 2.120575 3.796008 3.473851 4.194235 20 H 3.391617 2.151853 2.721275 3.834182 3.260201 21 H 3.834187 3.292912 3.260229 3.391619 2.721286 22 H 3.473838 3.260255 4.194244 2.985132 3.796010 23 H 3.394213 3.805951 3.666508 2.165684 2.560822 6 7 8 9 10 6 C 0.000000 7 C 2.521070 0.000000 8 C 1.490531 1.522966 0.000000 9 C 3.768496 3.896694 4.319193 0.000000 10 O 3.715995 4.677819 4.677818 1.408962 0.000000 11 C 2.830999 4.319187 3.896690 2.279232 1.408962 12 O 3.373784 5.305547 4.624734 3.406996 2.234836 13 O 4.840716 4.624742 5.305554 1.220568 2.234836 14 H 3.395457 3.475947 3.987855 3.083102 3.457222 15 H 3.805951 2.211497 3.512239 2.959338 4.113400 16 H 3.616637 2.665763 3.348900 2.250539 3.343840 17 H 2.172326 3.987857 3.475946 3.901738 3.457210 18 H 2.399291 3.348877 2.665758 3.348735 3.343841 19 H 3.260263 1.126117 2.169959 4.845786 5.653702 20 H 3.292904 1.122430 2.178416 4.043317 4.982416 21 H 2.151853 2.178416 1.122430 4.643819 4.982426 22 H 2.120575 2.169959 1.126117 5.350767 5.653696 23 H 1.102366 3.512238 2.211497 4.460912 4.113382 11 12 13 14 15 11 C 0.000000 12 O 1.220568 0.000000 13 O 3.406996 4.439142 0.000000 14 H 3.901754 4.705089 3.316757 0.000000 15 H 4.460923 5.603325 3.113882 2.506297 0.000000 16 H 3.348733 4.535511 2.931656 4.054605 2.489855 17 H 3.083106 3.316770 4.705065 2.508780 4.306487 18 H 2.250540 2.931655 4.535513 4.817494 4.403188 19 H 5.350767 6.293024 5.438160 3.824522 2.597726 20 H 4.643797 5.698468 4.723637 4.310865 2.496099 21 H 4.043320 4.723630 5.698492 4.932088 4.173618 22 H 4.845781 5.438150 6.293023 4.504945 4.218062 23 H 2.959323 3.113862 5.603312 4.306487 4.888552 16 17 18 19 20 16 H 0.000000 17 H 4.817493 0.000000 18 H 2.697878 4.054614 0.000000 19 H 3.666955 4.504960 4.420559 0.000000 20 H 2.231935 4.932083 3.340074 1.800937 0.000000 21 H 3.340116 4.310866 2.231938 2.900668 2.288722 22 H 4.420580 3.824512 3.666957 2.259132 2.900677 23 H 4.403198 2.506298 2.489861 4.218070 4.173607 21 22 23 21 H 0.000000 22 H 1.800938 0.000000 23 H 2.496097 2.597732 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846103 -0.698631 1.436051 2 6 0 1.303474 -1.357260 0.296923 3 6 0 -0.277319 -0.704244 -1.026175 4 6 0 0.846098 0.698612 1.436059 5 6 0 -0.277316 0.704243 -1.026174 6 6 0 1.303466 1.357256 0.296939 7 6 0 2.401731 -0.761477 -0.515822 8 6 0 2.401732 0.761490 -0.515807 9 6 0 -1.466983 -1.139615 -0.243260 10 8 0 -2.154904 0.000002 0.218486 11 6 0 -1.466980 1.139617 -0.243261 12 8 0 -1.949482 2.219573 0.057862 13 8 0 -1.949486 -2.219569 0.057865 14 1 0 0.349008 -1.254406 2.245619 15 1 0 1.153394 -2.444278 0.191673 16 1 0 0.142225 -1.348940 -1.802606 17 1 0 0.348999 1.254374 2.245633 18 1 0 0.142234 1.348939 -1.802601 19 1 0 3.376313 -1.129564 -0.088221 20 1 0 2.352536 -1.144344 -1.569787 21 1 0 2.352548 1.144378 -1.569765 22 1 0 3.376308 1.129568 -0.088187 23 1 0 1.153377 2.444274 0.191700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578001 0.8580962 0.6509526 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150354 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083421 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140038 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140038 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258665 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678883 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265265 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265265 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861276 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826732 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900622 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909897 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909897 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861276 Mulliken atomic charges: 1 1 C -0.150354 2 C -0.083421 3 C -0.206894 4 C -0.150354 5 C -0.206894 6 C -0.083421 7 C -0.140038 8 C -0.140038 9 C 0.321117 10 O -0.258665 11 C 0.321117 12 O -0.265265 13 O -0.265265 14 H 0.152715 15 H 0.138724 16 H 0.173268 17 H 0.152715 18 H 0.173268 19 H 0.099378 20 H 0.090103 21 H 0.090103 22 H 0.099378 23 H 0.138724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 2 C 0.055303 3 C -0.033626 4 C 0.002361 5 C -0.033626 6 C 0.055303 7 C 0.049443 8 C 0.049443 9 C 0.321117 10 O -0.258665 11 C 0.321117 12 O -0.265265 13 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188996 2 C -0.066521 3 C -0.150688 4 C -0.188994 5 C -0.150689 6 C -0.066522 7 C -0.041900 8 C -0.041899 9 C 1.115000 10 O -0.809748 11 C 1.115001 12 O -0.711024 13 O -0.711023 14 H 0.147450 15 H 0.098173 16 H 0.116794 17 H 0.147450 18 H 0.116794 19 H 0.050500 20 H 0.036084 21 H 0.036084 22 H 0.050500 23 H 0.098173 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041546 2 C 0.031652 3 C -0.033894 4 C -0.041545 5 C -0.033895 6 C 0.031651 7 C 0.044684 8 C 0.044685 9 C 1.115000 10 O -0.809748 11 C 1.115001 12 O -0.711024 13 O -0.711023 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686221099713D+02 E-N=-7.403593042237D+02 KE=-1.462053795221D+02 Exact polarizability: 98.589 0.000 121.594 0.849 0.000 82.628 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.3809 -1.5594 -1.3558 -0.3850 -0.0104 0.5168 Low frequencies --- 1.5101 62.4321 111.7382 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5151214 23.5738291 8.9854568 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 -- -806.3809 62.4321 111.7382 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0100 0.0500 IR Inten -- 71.5745 1.5333 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.23 -0.12 0.23 0.02 0.06 -0.03 0.01 0.00 0.17 4 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 6 0.23 0.12 0.23 -0.02 0.06 0.03 0.01 0.00 0.17 6 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 0.13 0.00 0.05 7 6 0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 8 6 0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 9 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 10 8 0.02 0.00 -0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 11 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 12 8 -0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 13 8 -0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 14 1 0.22 -0.05 0.10 -0.11 0.27 0.09 0.38 0.00 0.17 15 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 0.12 0.00 0.07 16 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 0.04 0.01 0.17 17 1 0.22 0.05 0.10 0.11 0.27 -0.09 0.38 0.00 0.17 18 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 19 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 20 1 0.08 0.01 -0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 21 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 22 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 23 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 0.12 0.00 0.07 4 5 6 A A A Frequencies -- 113.6027 166.3799 188.0511 Red. masses -- 7.1835 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 3 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 5 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 6 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 7 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 8 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 9 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 10 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 11 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 12 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 13 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 14 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 15 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 16 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 17 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 18 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 19 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 20 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 21 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 22 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 23 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 7 8 9 A A A Frequencies -- 221.7797 241.4441 340.3411 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 2 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 3 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 4 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 5 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 6 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 7 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 8 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 9 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 10 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 11 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 12 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 13 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 14 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 15 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 16 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 17 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 18 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 19 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 20 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 21 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 22 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 23 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 10 11 12 A A A Frequencies -- 392.2923 447.5275 492.3752 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2210 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 4 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 6 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 7 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 8 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 9 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 10 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 11 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 12 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 14 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 15 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 16 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 17 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 18 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 19 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 20 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 21 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 22 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 23 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 13 14 15 A A A Frequencies -- 549.6569 583.1999 600.5823 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8280 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 3 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 4 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 5 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 6 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 7 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 8 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 9 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 10 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 11 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 12 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 13 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 14 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 15 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 16 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 17 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 18 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 19 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 20 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 21 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 22 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 23 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 16 17 18 A A A Frequencies -- 677.8534 698.3405 732.3193 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6279 1.3980 5.9369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 2 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 3 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 4 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 5 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 6 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 7 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 8 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 9 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 10 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 11 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 12 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 13 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 14 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 15 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 16 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 17 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 18 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 19 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 20 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 21 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 22 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 23 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 19 20 21 A A A Frequencies -- 773.3497 800.3258 801.8202 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2954 0.9276 62.5606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 3 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 5 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 6 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 7 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 8 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 9 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 -0.40 0.06 -0.22 15 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 -0.39 0.08 -0.27 16 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.08 0.01 0.06 17 1 0.04 -0.03 0.01 0.12 -0.02 0.07 -0.40 -0.06 -0.22 18 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.08 -0.01 0.06 19 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.12 20 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.12 0.08 -0.01 21 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.12 -0.08 -0.01 22 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.12 23 1 0.13 0.05 0.12 0.06 0.05 0.03 -0.39 -0.08 -0.27 22 23 24 A A A Frequencies -- 879.6765 895.8294 974.0043 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7498 0.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 2 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 3 6 -0.01 0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 4 6 0.01 0.04 0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 5 6 0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 6 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 7 6 -0.07 0.02 -0.01 0.02 0.00 0.01 0.07 -0.03 0.01 8 6 0.07 0.02 0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 9 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 11 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.17 0.01 0.01 0.35 -0.05 0.18 0.22 -0.05 0.21 15 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 16 1 0.02 0.06 0.00 0.35 -0.09 0.31 -0.30 0.15 -0.31 17 1 -0.17 0.01 -0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 18 1 -0.02 0.06 0.00 0.35 0.09 0.31 0.30 0.15 0.31 19 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 0.12 -0.03 -0.14 20 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 21 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 22 1 0.15 0.02 -0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 23 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 25 26 27 A A A Frequencies -- 980.7584 982.9028 995.1549 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1688 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 4 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 6 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 7 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 8 6 -0.01 -0.03 0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 9 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 12 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.19 0.01 -0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 15 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 16 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 17 1 -0.19 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 18 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 19 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 20 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 21 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 22 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 23 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 28 29 30 A A A Frequencies -- 1058.7375 1060.4000 1071.3759 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0945 1.3419 IR Inten -- 1.7683 2.3210 7.1404 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 2 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 3 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 4 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 5 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 6 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 7 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 8 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 9 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 10 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 11 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 12 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 13 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 14 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 15 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 16 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 17 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 18 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 19 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 20 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 21 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 22 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 23 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 31 32 33 A A A Frequencies -- 1094.0643 1099.5465 1099.6988 Red. masses -- 1.5995 2.3309 1.7799 Frc consts -- 1.1280 1.6604 1.2682 IR Inten -- 5.1847 7.7831 13.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 3 6 -0.11 0.03 0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 5 6 -0.11 -0.03 0.06 -0.12 0.01 0.10 0.04 0.02 0.01 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 7 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 8 6 0.03 0.03 -0.02 0.01 0.02 -0.01 -0.10 0.01 0.02 9 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 10 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 11 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 12 8 0.02 -0.05 -0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 13 8 0.02 0.05 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 14 1 -0.02 0.03 0.01 0.00 0.01 0.01 -0.14 0.34 0.19 15 1 0.03 -0.03 0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 16 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 17 1 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 18 1 0.27 -0.55 -0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 19 1 -0.05 -0.19 0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 20 1 0.06 0.05 -0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 21 1 0.06 -0.05 -0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 22 1 -0.05 0.19 0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 23 1 0.03 0.03 0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 34 35 36 A A A Frequencies -- 1165.4630 1170.7366 1182.0132 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6770 1.5631 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 4 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 7 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 8 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 15 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 16 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 17 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 18 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 19 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 20 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 21 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 22 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 23 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 37 38 39 A A A Frequencies -- 1201.5384 1204.1037 1208.9247 Red. masses -- 1.4138 1.1496 3.0670 Frc consts -- 1.2025 0.9820 2.6410 IR Inten -- 1.1213 33.1333 233.9822 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 3 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 6 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 7 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 8 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 9 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 10 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 11 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 13 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 14 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 15 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 16 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 17 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 18 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 19 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 20 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 21 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 22 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 23 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 40 41 42 A A A Frequencies -- 1240.4239 1306.5489 1335.6768 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9633 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 3 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 4 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 5 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 6 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 7 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 8 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 9 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 14 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 15 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 16 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 17 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 18 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 19 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 20 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 21 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 22 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 23 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 43 44 45 A A A Frequencies -- 1391.4353 1391.4879 1403.8570 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1814 1.6641 IR Inten -- 2.6338 207.6052 10.5626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 2 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 3 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 5 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 6 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 7 6 -0.03 0.05 0.02 0.02 0.00 -0.01 0.08 0.08 -0.05 8 6 0.03 0.05 -0.02 0.02 0.00 -0.01 0.08 -0.08 -0.05 9 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 10 8 0.00 0.00 0.00 -0.28 0.00 0.19 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 12 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 14 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 15 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.10 16 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 17 1 -0.01 -0.04 0.03 0.00 0.01 0.01 -0.01 0.04 0.00 18 1 0.03 -0.02 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 19 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 -0.11 0.17 0.42 20 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 -0.48 0.12 -0.03 21 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 -0.48 -0.12 -0.03 22 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 -0.11 -0.17 0.42 23 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 -0.10 0.04 0.10 46 47 48 A A A Frequencies -- 1408.2400 1441.4038 1480.0471 Red. masses -- 2.1023 2.3167 5.6590 Frc consts -- 2.4564 2.8359 7.3037 IR Inten -- 1.5206 3.1193 98.2199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 2 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 4 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 6 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 7 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 8 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 14 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 15 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 16 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 17 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 18 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 19 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 20 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 21 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 22 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 23 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 49 50 51 A A A Frequencies -- 1544.9564 1672.4989 1695.3815 Red. masses -- 4.5390 9.5412 8.4344 Frc consts -- 6.3832 15.7249 14.2836 IR Inten -- 2.8013 13.5520 18.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 3 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 5 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 -0.01 0.00 6 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 7 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 8 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 15 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 16 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 17 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 18 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 19 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 20 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 21 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 22 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 23 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 52 53 54 A A A Frequencies -- 2099.3515 2175.7811 2985.5525 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7947 199.7987 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 9 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 12 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 13 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 23 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3008.0703 3078.3849 3079.2745 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2901 6.3386 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.00 0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 8 6 0.04 0.00 0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.51 0.20 -0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 20 1 0.00 -0.14 -0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 21 1 0.00 0.14 -0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 22 1 -0.51 -0.20 -0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 23 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4627 3165.4301 3179.5147 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6866 10.5004 46.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 2 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 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 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 15 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 16 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 18 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 61 62 63 A A A Frequencies -- 3189.8848 3220.1759 3226.9864 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8729 52.8121 86.2492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 15 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 16 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 17 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 18 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 -0.27 -0.42 0.50 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 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 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839432103.192162772.46181 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.8 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.75 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.86 2129.46 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340048D-68 -68.468460 -157.654456 Total V=0 0.421681D+17 16.624984 38.280440 Vib (Bot) 0.351644D-82 -82.453896 -189.857112 Vib (Bot) 1 0.330668D+01 0.519392 1.195945 Vib (Bot) 2 0.183228D+01 0.262992 0.605561 Vib (Bot) 3 0.180148D+01 0.255628 0.588606 Vib (Bot) 4 0.121266D+01 0.083738 0.192814 Vib (Bot) 5 0.106504D+01 0.027365 0.063010 Vib (Bot) 6 0.891225D+00 -0.050013 -0.115158 Vib (Bot) 7 0.811581D+00 -0.090668 -0.208771 Vib (Bot) 8 0.545468D+00 -0.263231 -0.606112 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783303 Vib (Bot) 10 0.383956D+00 -0.415718 -0.957227 Vib (Bot) 11 0.336049D+00 -0.473598 -1.090500 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253149 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392409 Vib (V=0) 0.436061D+03 2.639548 6.077783 Vib (V=0) 1 0.384427D+01 0.584814 1.346584 Vib (V=0) 2 0.239928D+01 0.380080 0.875167 Vib (V=0) 3 0.236958D+01 0.374671 0.862711 Vib (V=0) 4 0.181169D+01 0.258084 0.594261 Vib (V=0) 5 0.167657D+01 0.224420 0.516747 Vib (V=0) 6 0.152190D+01 0.182387 0.419960 Vib (V=0) 7 0.145324D+01 0.162337 0.373795 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000070 -0.000000013 -0.000000235 2 6 -0.000000096 -0.000000177 0.000000923 3 6 0.000000254 0.000000675 0.000000758 4 6 0.000000107 0.000000175 0.000000182 5 6 0.000000460 -0.000000197 -0.000000962 6 6 -0.000000172 -0.000000759 -0.000000497 7 6 -0.000000496 0.000000159 -0.000000598 8 6 -0.000000285 0.000000523 0.000000243 9 6 0.000000190 -0.000000278 -0.000000094 10 8 -0.000000039 0.000000057 0.000000005 11 6 0.000000071 -0.000000131 0.000000278 12 8 0.000000007 0.000000054 0.000000112 13 8 0.000000009 -0.000000028 -0.000000124 14 1 -0.000000014 0.000000031 -0.000000071 15 1 -0.000000008 -0.000000018 0.000000005 16 1 -0.000000161 0.000000000 0.000000099 17 1 0.000000013 0.000000091 0.000000014 18 1 -0.000000077 -0.000000059 -0.000000102 19 1 0.000000039 -0.000000169 -0.000000207 20 1 0.000000094 -0.000000108 -0.000000212 21 1 0.000000078 0.000000076 0.000000223 22 1 -0.000000022 0.000000100 0.000000254 23 1 -0.000000022 -0.000000005 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000962 RMS 0.000000290 1|1|UNPC-CH-LAPTOP-15|Freq|RAM1|ZDO|C10H10O3|KR207|15-Dec-2009|0||# op t=(calcall,ts,noeigen) freq am1 geom=connectivity||Hup TS||0,1|C,-1.52 70879577,-0.6942913736,1.1800577943|C,-1.7033491923,0.6858944766,1.247 9706361|C,0.2153535634,1.2286355766,0.4113484533|C,-1.4340638906,-1.28 70989271,-0.0817712083|C,0.3091209189,0.6310645598,-0.8606396018|C,-1. 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Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 14:14:42 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------ Hup TS ------ Redundant internal coordinates taken from checkpoint file: D:\Module 3\Diels Alder\reaction\tshup_optfreq.chk Charge = 0 Multiplicity = 1 C,0,-1.5270879577,-0.6942913736,1.1800577943 C,0,-1.7033491923,0.6858944766,1.2479706361 C,0,0.2153535634,1.2286355766,0.4113484533 C,0,-1.4340638906,-1.2870989271,-0.0817712083 C,0,0.3091209189,0.6310645598,-0.8606396018 C,0,-1.5226266898,-0.4657920961,-1.2034685772 C,0,-2.4997527199,1.3861552181,0.2005656074 C,0,-2.3983659401,0.7400023609,-1.1748011122 C,0,1.118289885,0.4666879721,1.3179607515 O,0,1.7306098076,-0.572150529,0.5892275833 C,0,1.2700279301,-0.5003065766,-0.7403872756 O,0,1.7243153317,-1.3280106856,-1.5138958634 O,0,1.4287823427,0.5553531458,2.4950416917 H,0,-1.3047008914,-1.2781597385,2.0861654961 H,0,-1.6031713381,1.2070050849,2.2142100661 H,0,-0.0213823027,2.2758453281,0.6158042323 H,0,-1.137673405,-2.3425588676,-0.179476995 H,0,0.1582190821,1.1312306969,-1.8206169996 H,0,-3.5757719197,1.3780949764,0.5326163343 H,0,-2.1939470504,2.4644513646,0.1404874767 H,0,-2.0415936488,1.4934125269,-1.9264230615 H,0,-3.4253751644,0.4195957249,-1.507564646 H,0,-1.2777073607,-0.8670580283,-2.2005696827 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4085 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4892 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0929 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3931 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1624 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.4892 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.0929 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.4905 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.523 calculate D2E/DX2 analytically ! ! R18 R(7,19) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(7,20) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(8,21) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(8,22) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.409 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.409 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2163 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.7315 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.3283 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 96.7503 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.9216 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 119.9727 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 94.836 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 98.0385 calculate D2E/DX2 analytically ! ! A9 A(7,2,15) 116.2571 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 107.5769 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 100.0223 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 88.6201 calculate D2E/DX2 analytically ! ! A13 A(5,3,9) 106.9985 calculate D2E/DX2 analytically ! ! A14 A(5,3,16) 126.1484 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 120.5095 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 118.2163 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 120.3283 calculate D2E/DX2 analytically ! ! A18 A(6,4,17) 120.7316 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 107.5771 calculate D2E/DX2 analytically ! ! A20 A(3,5,11) 106.9986 calculate D2E/DX2 analytically ! ! A21 A(3,5,18) 126.1484 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 100.022 calculate D2E/DX2 analytically ! ! A23 A(6,5,18) 88.6201 calculate D2E/DX2 analytically ! ! A24 A(11,5,18) 120.5096 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 96.7504 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 119.9215 calculate D2E/DX2 analytically ! ! A27 A(4,6,23) 119.9727 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 94.836 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 98.0384 calculate D2E/DX2 analytically ! ! A30 A(8,6,23) 116.2572 calculate D2E/DX2 analytically ! ! A31 A(2,7,8) 113.5599 calculate D2E/DX2 analytically ! ! A32 A(2,7,19) 107.456 calculate D2E/DX2 analytically ! ! A33 A(2,7,20) 110.0826 calculate D2E/DX2 analytically ! ! A34 A(8,7,19) 109.0783 calculate D2E/DX2 analytically ! ! A35 A(8,7,20) 109.9448 calculate D2E/DX2 analytically ! ! A36 A(19,7,20) 106.4386 calculate D2E/DX2 analytically ! ! A37 A(6,8,7) 113.5598 calculate D2E/DX2 analytically ! ! A38 A(6,8,21) 110.0826 calculate D2E/DX2 analytically ! ! A39 A(6,8,22) 107.456 calculate D2E/DX2 analytically ! ! A40 A(7,8,21) 109.9448 calculate D2E/DX2 analytically ! ! A41 A(7,8,22) 109.0783 calculate D2E/DX2 analytically ! ! A42 A(21,8,22) 106.4386 calculate D2E/DX2 analytically ! ! A43 A(3,9,10) 109.0179 calculate D2E/DX2 analytically ! ! A44 A(3,9,13) 134.7616 calculate D2E/DX2 analytically ! ! A45 A(10,9,13) 116.2183 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 107.9643 calculate D2E/DX2 analytically ! ! A47 A(5,11,10) 109.0179 calculate D2E/DX2 analytically ! ! A48 A(5,11,12) 134.7616 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 116.2183 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -65.8823 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 33.677 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -169.2273 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 104.4021 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,7) -156.0386 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) 1.0571 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) 170.3249 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) -170.3251 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,17) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 57.5267 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -54.0287 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -174.7886 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -63.411 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,9) -174.9664 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,16) 64.2737 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,5) 179.1802 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,9) 67.6249 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,16) -53.135 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,8) -32.2115 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,19) 88.5135 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,20) -155.9669 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 68.4377 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,19) -170.8373 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,20) -55.3177 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,8) 169.8706 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,19) -69.4044 calculate D2E/DX2 analytically ! ! D28 D(15,2,7,20) 46.1151 calculate D2E/DX2 analytically ! ! D29 D(2,3,5,6) -0.0005 calculate D2E/DX2 analytically ! ! D30 D(2,3,5,11) -106.7225 calculate D2E/DX2 analytically ! ! D31 D(2,3,5,18) 101.5438 calculate D2E/DX2 analytically ! ! D32 D(9,3,5,6) 106.7218 calculate D2E/DX2 analytically ! ! D33 D(9,3,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(9,3,5,18) -151.7338 calculate D2E/DX2 analytically ! ! D35 D(16,3,5,6) -101.5447 calculate D2E/DX2 analytically ! ! D36 D(16,3,5,11) 151.7334 calculate D2E/DX2 analytically ! ! D37 D(16,3,5,18) -0.0003 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,10) 111.6817 calculate D2E/DX2 analytically ! ! D39 D(2,3,9,13) -68.9002 calculate D2E/DX2 analytically ! ! D40 D(5,3,9,10) -0.3242 calculate D2E/DX2 analytically ! ! D41 D(5,3,9,13) 179.0939 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,10) -153.9737 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,13) 25.4444 calculate D2E/DX2 analytically ! ! D44 D(1,4,6,5) 65.8822 calculate D2E/DX2 analytically ! ! D45 D(1,4,6,8) -33.6773 calculate D2E/DX2 analytically ! ! D46 D(1,4,6,23) 169.2272 calculate D2E/DX2 analytically ! ! D47 D(17,4,6,5) -104.4022 calculate D2E/DX2 analytically ! ! D48 D(17,4,6,8) 156.0383 calculate D2E/DX2 analytically ! ! D49 D(17,4,6,23) -1.0572 calculate D2E/DX2 analytically ! ! D50 D(3,5,6,4) -57.5258 calculate D2E/DX2 analytically ! ! D51 D(3,5,6,8) 63.4118 calculate D2E/DX2 analytically ! ! D52 D(3,5,6,23) -179.1794 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,4) 54.0295 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,8) 174.9671 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,23) -67.6241 calculate D2E/DX2 analytically ! ! D56 D(18,5,6,4) 174.7895 calculate D2E/DX2 analytically ! ! D57 D(18,5,6,8) -64.273 calculate D2E/DX2 analytically ! ! D58 D(18,5,6,23) 53.1358 calculate D2E/DX2 analytically ! ! D59 D(3,5,11,10) 0.3245 calculate D2E/DX2 analytically ! ! D60 D(3,5,11,12) -179.0936 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,10) -111.6814 calculate D2E/DX2 analytically ! ! D62 D(6,5,11,12) 68.9005 calculate D2E/DX2 analytically ! ! D63 D(18,5,11,10) 153.9741 calculate D2E/DX2 analytically ! ! D64 D(18,5,11,12) -25.444 calculate D2E/DX2 analytically ! ! D65 D(4,6,8,7) 32.2124 calculate D2E/DX2 analytically ! ! D66 D(4,6,8,21) 155.9679 calculate D2E/DX2 analytically ! ! D67 D(4,6,8,22) -88.5125 calculate D2E/DX2 analytically ! ! D68 D(5,6,8,7) -68.4369 calculate D2E/DX2 analytically ! ! D69 D(5,6,8,21) 55.3185 calculate D2E/DX2 analytically ! ! D70 D(5,6,8,22) 170.8381 calculate D2E/DX2 analytically ! ! D71 D(23,6,8,7) -169.8698 calculate D2E/DX2 analytically ! ! D72 D(23,6,8,21) -46.1143 calculate D2E/DX2 analytically ! ! D73 D(23,6,8,22) 69.4053 calculate D2E/DX2 analytically ! ! D74 D(2,7,8,6) -0.0006 calculate D2E/DX2 analytically ! ! D75 D(2,7,8,21) -123.831 calculate D2E/DX2 analytically ! ! D76 D(2,7,8,22) 119.8066 calculate D2E/DX2 analytically ! ! D77 D(19,7,8,6) -119.808 calculate D2E/DX2 analytically ! ! D78 D(19,7,8,21) 116.3616 calculate D2E/DX2 analytically ! ! D79 D(19,7,8,22) -0.0007 calculate D2E/DX2 analytically ! ! D80 D(20,7,8,6) 123.8298 calculate D2E/DX2 analytically ! ! D81 D(20,7,8,21) -0.0006 calculate D2E/DX2 analytically ! ! D82 D(20,7,8,22) -116.3629 calculate D2E/DX2 analytically ! ! D83 D(3,9,10,11) 0.5274 calculate D2E/DX2 analytically ! ! D84 D(13,9,10,11) -179.012 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,5) -0.5275 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,12) 179.0119 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527088 -0.694291 1.180058 2 6 0 -1.703349 0.685894 1.247971 3 6 0 0.215354 1.228636 0.411348 4 6 0 -1.434064 -1.287099 -0.081771 5 6 0 0.309121 0.631065 -0.860640 6 6 0 -1.522627 -0.465792 -1.203469 7 6 0 -2.499753 1.386155 0.200566 8 6 0 -2.398366 0.740002 -1.174801 9 6 0 1.118290 0.466688 1.317961 10 8 0 1.730610 -0.572151 0.589228 11 6 0 1.270028 -0.500307 -0.740387 12 8 0 1.724315 -1.328011 -1.513896 13 8 0 1.428782 0.555353 2.495042 14 1 0 -1.304701 -1.278160 2.086165 15 1 0 -1.603171 1.207005 2.214210 16 1 0 -0.021382 2.275845 0.615804 17 1 0 -1.137673 -2.342559 -0.179477 18 1 0 0.158219 1.131231 -1.820617 19 1 0 -3.575772 1.378095 0.532616 20 1 0 -2.193947 2.464451 0.140487 21 1 0 -2.041594 1.493413 -1.926423 22 1 0 -3.425375 0.419596 -1.507565 23 1 0 -1.277707 -0.867058 -2.200570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.706412 2.162389 0.000000 4 C 1.397243 2.394458 3.048387 0.000000 5 C 3.048389 2.915352 1.408488 2.706415 0.000000 6 C 2.394458 2.714516 2.915355 1.393052 2.162389 7 C 2.496746 1.490530 2.727828 2.891659 3.096141 8 C 2.891658 2.521071 3.096153 2.496744 2.727829 9 C 2.892216 2.831006 1.489229 3.398460 2.329823 10 O 3.313094 3.716005 2.360185 3.313088 2.360185 11 C 3.398470 3.768503 2.329823 2.892219 1.489229 12 O 4.269732 4.840724 3.538357 3.468143 2.503497 13 O 3.468135 3.373792 2.503497 4.269717 3.538357 14 H 1.100631 2.172326 3.376329 2.171811 3.864352 15 H 2.165684 1.102366 2.560822 3.394213 3.666506 16 H 3.377461 2.399290 1.092929 3.895748 2.234820 17 H 2.171811 3.395457 3.864348 1.100631 3.376334 18 H 3.895746 3.616627 2.234820 3.377465 1.092929 19 H 2.985142 2.120575 3.796008 3.473851 4.194235 20 H 3.391617 2.151853 2.721275 3.834182 3.260201 21 H 3.834187 3.292912 3.260229 3.391619 2.721286 22 H 3.473838 3.260255 4.194244 2.985132 3.796010 23 H 3.394213 3.805951 3.666508 2.165684 2.560822 6 7 8 9 10 6 C 0.000000 7 C 2.521070 0.000000 8 C 1.490531 1.522966 0.000000 9 C 3.768496 3.896694 4.319193 0.000000 10 O 3.715995 4.677819 4.677818 1.408962 0.000000 11 C 2.830999 4.319187 3.896690 2.279232 1.408962 12 O 3.373784 5.305547 4.624734 3.406996 2.234836 13 O 4.840716 4.624742 5.305554 1.220568 2.234836 14 H 3.395457 3.475947 3.987855 3.083102 3.457222 15 H 3.805951 2.211497 3.512239 2.959338 4.113400 16 H 3.616637 2.665763 3.348900 2.250539 3.343840 17 H 2.172326 3.987857 3.475946 3.901738 3.457210 18 H 2.399291 3.348877 2.665758 3.348735 3.343841 19 H 3.260263 1.126117 2.169959 4.845786 5.653702 20 H 3.292904 1.122430 2.178416 4.043317 4.982416 21 H 2.151853 2.178416 1.122430 4.643819 4.982426 22 H 2.120575 2.169959 1.126117 5.350767 5.653696 23 H 1.102366 3.512238 2.211497 4.460912 4.113382 11 12 13 14 15 11 C 0.000000 12 O 1.220568 0.000000 13 O 3.406996 4.439142 0.000000 14 H 3.901754 4.705089 3.316757 0.000000 15 H 4.460923 5.603325 3.113882 2.506297 0.000000 16 H 3.348733 4.535511 2.931656 4.054605 2.489855 17 H 3.083106 3.316770 4.705065 2.508780 4.306487 18 H 2.250540 2.931655 4.535513 4.817494 4.403188 19 H 5.350767 6.293024 5.438160 3.824522 2.597726 20 H 4.643797 5.698468 4.723637 4.310865 2.496099 21 H 4.043320 4.723630 5.698492 4.932088 4.173618 22 H 4.845781 5.438150 6.293023 4.504945 4.218062 23 H 2.959323 3.113862 5.603312 4.306487 4.888552 16 17 18 19 20 16 H 0.000000 17 H 4.817493 0.000000 18 H 2.697878 4.054614 0.000000 19 H 3.666955 4.504960 4.420559 0.000000 20 H 2.231935 4.932083 3.340074 1.800937 0.000000 21 H 3.340116 4.310866 2.231938 2.900668 2.288722 22 H 4.420580 3.824512 3.666957 2.259132 2.900677 23 H 4.403198 2.506298 2.489861 4.218070 4.173607 21 22 23 21 H 0.000000 22 H 1.800938 0.000000 23 H 2.496097 2.597732 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846103 -0.698631 1.436051 2 6 0 1.303474 -1.357260 0.296923 3 6 0 -0.277319 -0.704244 -1.026175 4 6 0 0.846098 0.698612 1.436059 5 6 0 -0.277316 0.704243 -1.026174 6 6 0 1.303466 1.357256 0.296939 7 6 0 2.401731 -0.761477 -0.515822 8 6 0 2.401732 0.761490 -0.515807 9 6 0 -1.466983 -1.139615 -0.243260 10 8 0 -2.154904 0.000002 0.218486 11 6 0 -1.466980 1.139617 -0.243261 12 8 0 -1.949482 2.219573 0.057862 13 8 0 -1.949486 -2.219569 0.057865 14 1 0 0.349008 -1.254406 2.245619 15 1 0 1.153394 -2.444278 0.191673 16 1 0 0.142225 -1.348940 -1.802606 17 1 0 0.348999 1.254374 2.245633 18 1 0 0.142234 1.348939 -1.802601 19 1 0 3.376313 -1.129564 -0.088221 20 1 0 2.352536 -1.144344 -1.569787 21 1 0 2.352548 1.144378 -1.569765 22 1 0 3.376308 1.129568 -0.088187 23 1 0 1.153377 2.444274 0.191700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578001 0.8580962 0.6509526 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6221099713 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: D:\Module 3\Diels Alder\reaction\t shup_optfreq.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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515048024773E-01 A.U. after 2 cycles Convg = 0.1354D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150354 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083421 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140038 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140038 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258665 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678883 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265265 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265265 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861276 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826732 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900622 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909897 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909897 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861276 Mulliken atomic charges: 1 1 C -0.150354 2 C -0.083421 3 C -0.206894 4 C -0.150354 5 C -0.206894 6 C -0.083421 7 C -0.140038 8 C -0.140038 9 C 0.321117 10 O -0.258665 11 C 0.321117 12 O -0.265265 13 O -0.265265 14 H 0.152715 15 H 0.138724 16 H 0.173268 17 H 0.152715 18 H 0.173268 19 H 0.099378 20 H 0.090103 21 H 0.090103 22 H 0.099378 23 H 0.138724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 2 C 0.055303 3 C -0.033626 4 C 0.002361 5 C -0.033626 6 C 0.055303 7 C 0.049443 8 C 0.049443 9 C 0.321117 10 O -0.258665 11 C 0.321117 12 O -0.265265 13 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188996 2 C -0.066521 3 C -0.150688 4 C -0.188994 5 C -0.150690 6 C -0.066522 7 C -0.041900 8 C -0.041899 9 C 1.115000 10 O -0.809748 11 C 1.115001 12 O -0.711024 13 O -0.711023 14 H 0.147450 15 H 0.098173 16 H 0.116794 17 H 0.147450 18 H 0.116794 19 H 0.050500 20 H 0.036084 21 H 0.036084 22 H 0.050500 23 H 0.098173 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041546 2 C 0.031652 3 C -0.033894 4 C -0.041545 5 C -0.033895 6 C 0.031651 7 C 0.044684 8 C 0.044685 9 C 1.115000 10 O -0.809748 11 C 1.115001 12 O -0.711024 13 O -0.711023 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686221099713D+02 E-N=-7.403593042310D+02 KE=-1.462053795269D+02 Exact polarizability: 98.589 0.000 121.594 0.849 0.000 82.628 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3809 -1.5594 -1.3557 -0.3851 -0.0104 0.5168 Low frequencies --- 1.5100 62.4321 111.7382 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5151213 23.5738290 8.9854569 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 -- -806.3809 62.4321 111.7382 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0100 0.0500 IR Inten -- 71.5745 1.5333 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.23 -0.12 0.23 0.02 0.06 -0.03 0.01 0.00 0.17 4 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 6 0.23 0.12 0.23 -0.02 0.06 0.03 0.01 0.00 0.17 6 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 0.13 0.00 0.05 7 6 0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 8 6 0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 9 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 10 8 0.02 0.00 -0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 11 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 12 8 -0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 13 8 -0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 14 1 0.22 -0.05 0.10 -0.11 0.27 0.09 0.38 0.00 0.17 15 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 0.12 0.00 0.07 16 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 0.04 0.01 0.17 17 1 0.22 0.05 0.10 0.11 0.27 -0.09 0.38 0.00 0.17 18 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 19 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 20 1 0.08 0.01 -0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 21 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 22 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 23 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 0.12 0.00 0.07 4 5 6 A A A Frequencies -- 113.6027 166.3799 188.0511 Red. masses -- 7.1835 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 3 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 5 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 6 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 7 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 8 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 9 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 10 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 11 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 12 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 13 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 14 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 15 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 16 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 17 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 18 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 19 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 20 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 21 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 22 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 23 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 7 8 9 A A A Frequencies -- 221.7797 241.4441 340.3411 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 2 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 3 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 4 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 5 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 6 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 7 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 8 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 9 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 10 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 11 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 12 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 13 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 14 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 15 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 16 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 17 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 18 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 19 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 20 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 21 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 22 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 23 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 10 11 12 A A A Frequencies -- 392.2923 447.5275 492.3752 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2210 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 4 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 6 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 7 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 8 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 9 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 10 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 11 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 12 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 14 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 15 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 16 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 17 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 18 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 19 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 20 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 21 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 22 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 23 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 13 14 15 A A A Frequencies -- 549.6569 583.1999 600.5823 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8280 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 3 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 4 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 5 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 6 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 7 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 8 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 9 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 10 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 11 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 12 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 13 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 14 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 15 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 16 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 17 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 18 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 19 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 20 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 21 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 22 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 23 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 16 17 18 A A A Frequencies -- 677.8534 698.3405 732.3193 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6279 1.3980 5.9369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 2 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 3 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 4 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 5 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 6 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 7 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 8 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 9 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 10 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 11 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 12 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 13 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 14 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 15 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 16 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 17 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 18 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 19 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 20 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 21 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 22 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 23 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 19 20 21 A A A Frequencies -- 773.3497 800.3258 801.8202 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2954 0.9276 62.5606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 3 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 5 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 6 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 7 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 8 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 9 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 -0.40 0.06 -0.22 15 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 -0.39 0.08 -0.27 16 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.08 0.01 0.06 17 1 0.04 -0.03 0.01 0.12 -0.02 0.07 -0.40 -0.06 -0.22 18 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.08 -0.01 0.06 19 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.12 20 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.12 0.08 -0.01 21 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.12 -0.08 -0.01 22 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.12 23 1 0.13 0.05 0.12 0.06 0.05 0.03 -0.39 -0.08 -0.27 22 23 24 A A A Frequencies -- 879.6765 895.8294 974.0043 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7498 0.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 2 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 3 6 -0.01 0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 4 6 0.01 0.04 0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 5 6 0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 6 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 7 6 -0.07 0.02 -0.01 0.02 0.00 0.01 0.07 -0.03 0.01 8 6 0.07 0.02 0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 9 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 11 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.17 0.01 0.01 0.35 -0.05 0.18 0.22 -0.05 0.21 15 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 16 1 0.02 0.06 0.00 0.35 -0.09 0.31 -0.30 0.15 -0.31 17 1 -0.17 0.01 -0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 18 1 -0.02 0.06 0.00 0.35 0.09 0.31 0.30 0.15 0.31 19 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 0.12 -0.03 -0.14 20 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 21 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 22 1 0.15 0.02 -0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 23 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 25 26 27 A A A Frequencies -- 980.7584 982.9028 995.1549 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1688 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 4 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 6 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 7 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 8 6 -0.01 -0.03 0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 9 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 12 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.19 0.01 -0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 15 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 16 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 17 1 -0.19 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 18 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 19 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 20 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 21 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 22 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 23 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 28 29 30 A A A Frequencies -- 1058.7375 1060.4000 1071.3759 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0945 1.3419 IR Inten -- 1.7683 2.3210 7.1404 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 2 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 3 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 4 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 5 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 6 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 7 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 8 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 9 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 10 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 11 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 12 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 13 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 14 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 15 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 16 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 17 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 18 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 19 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 20 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 21 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 22 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 23 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 31 32 33 A A A Frequencies -- 1094.0643 1099.5465 1099.6988 Red. masses -- 1.5995 2.3309 1.7799 Frc consts -- 1.1280 1.6604 1.2682 IR Inten -- 5.1847 7.7831 13.9641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 3 6 -0.11 0.03 0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 5 6 -0.11 -0.03 0.06 -0.12 0.01 0.10 0.04 0.02 0.01 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 7 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 8 6 0.03 0.03 -0.02 0.01 0.02 -0.01 -0.10 0.01 0.02 9 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 10 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 11 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 12 8 0.02 -0.05 -0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 13 8 0.02 0.05 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 14 1 -0.02 0.03 0.01 0.00 0.01 0.01 -0.14 0.34 0.19 15 1 0.03 -0.03 0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 16 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 17 1 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 18 1 0.27 -0.55 -0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 19 1 -0.05 -0.19 0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 20 1 0.06 0.05 -0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 21 1 0.06 -0.05 -0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 22 1 -0.05 0.19 0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 23 1 0.03 0.03 0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 34 35 36 A A A Frequencies -- 1165.4630 1170.7366 1182.0132 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6770 1.5631 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 4 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 7 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 8 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 15 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 16 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 17 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 18 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 19 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 20 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 21 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 22 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 23 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 37 38 39 A A A Frequencies -- 1201.5384 1204.1037 1208.9247 Red. masses -- 1.4138 1.1496 3.0670 Frc consts -- 1.2025 0.9820 2.6410 IR Inten -- 1.1213 33.1333 233.9823 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 3 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 6 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 7 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 8 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 9 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 10 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 11 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 13 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 14 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 15 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 16 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 17 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 18 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 19 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 20 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 21 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 22 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 23 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 40 41 42 A A A Frequencies -- 1240.4239 1306.5489 1335.6768 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9633 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 3 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 4 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 5 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 6 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 7 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 8 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 9 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 14 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 15 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 16 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 17 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 18 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 19 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 20 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 21 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 22 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 23 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 43 44 45 A A A Frequencies -- 1391.4353 1391.4879 1403.8570 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1814 1.6641 IR Inten -- 2.6338 207.6052 10.5626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 2 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 3 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 5 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 6 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 7 6 -0.03 0.05 0.02 0.02 0.00 -0.01 0.08 0.08 -0.05 8 6 0.03 0.05 -0.02 0.02 0.00 -0.01 0.08 -0.08 -0.05 9 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 10 8 0.00 0.00 0.00 -0.28 0.00 0.19 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 12 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 14 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 15 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.10 16 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 17 1 -0.01 -0.04 0.03 0.00 0.01 0.01 -0.01 0.04 0.00 18 1 0.03 -0.02 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 19 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 -0.11 0.17 0.42 20 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 -0.48 0.12 -0.03 21 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 -0.48 -0.12 -0.03 22 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 -0.11 -0.17 0.42 23 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 -0.10 0.04 0.10 46 47 48 A A A Frequencies -- 1408.2400 1441.4038 1480.0471 Red. masses -- 2.1023 2.3167 5.6590 Frc consts -- 2.4564 2.8359 7.3037 IR Inten -- 1.5206 3.1193 98.2199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 2 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 4 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 6 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 7 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 8 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 14 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 15 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 16 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 17 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 18 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 19 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 20 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 21 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 22 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 23 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 49 50 51 A A A Frequencies -- 1544.9564 1672.4989 1695.3815 Red. masses -- 4.5390 9.5412 8.4344 Frc consts -- 6.3832 15.7249 14.2836 IR Inten -- 2.8013 13.5520 18.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 3 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 5 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 -0.01 0.00 6 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 7 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 8 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 15 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 16 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 17 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 18 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 19 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 20 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 21 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 22 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 23 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 52 53 54 A A A Frequencies -- 2099.3515 2175.7811 2985.5525 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7947 199.7987 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 9 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 12 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 13 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 23 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3008.0703 3078.3849 3079.2745 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2901 6.3386 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.00 0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 8 6 0.04 0.00 0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.51 0.20 -0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 20 1 0.00 -0.14 -0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 21 1 0.00 0.14 -0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 22 1 -0.51 -0.20 -0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 23 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4627 3165.4301 3179.5147 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6866 10.5004 46.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 2 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 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 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 15 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 16 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 18 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 61 62 63 A A A Frequencies -- 3189.8848 3220.1759 3226.9864 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8729 52.8121 86.2492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 15 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 16 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 17 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 18 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 -0.27 -0.42 0.50 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 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 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839432103.192162772.46181 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.8 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.75 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.86 2129.46 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340048D-68 -68.468460 -157.654456 Total V=0 0.421681D+17 16.624984 38.280440 Vib (Bot) 0.351644D-82 -82.453896 -189.857112 Vib (Bot) 1 0.330668D+01 0.519392 1.195945 Vib (Bot) 2 0.183228D+01 0.262992 0.605561 Vib (Bot) 3 0.180148D+01 0.255628 0.588606 Vib (Bot) 4 0.121266D+01 0.083738 0.192814 Vib (Bot) 5 0.106504D+01 0.027365 0.063010 Vib (Bot) 6 0.891225D+00 -0.050013 -0.115158 Vib (Bot) 7 0.811581D+00 -0.090668 -0.208771 Vib (Bot) 8 0.545468D+00 -0.263231 -0.606112 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783303 Vib (Bot) 10 0.383956D+00 -0.415718 -0.957227 Vib (Bot) 11 0.336049D+00 -0.473598 -1.090500 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253149 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392409 Vib (V=0) 0.436061D+03 2.639548 6.077783 Vib (V=0) 1 0.384427D+01 0.584814 1.346584 Vib (V=0) 2 0.239928D+01 0.380080 0.875167 Vib (V=0) 3 0.236958D+01 0.374671 0.862711 Vib (V=0) 4 0.181169D+01 0.258084 0.594261 Vib (V=0) 5 0.167657D+01 0.224420 0.516747 Vib (V=0) 6 0.152190D+01 0.182387 0.419960 Vib (V=0) 7 0.145324D+01 0.162337 0.373795 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000071 -0.000000017 -0.000000238 2 6 -0.000000089 -0.000000171 0.000000921 3 6 0.000000249 0.000000677 0.000000762 4 6 0.000000106 0.000000173 0.000000186 5 6 0.000000459 -0.000000202 -0.000000965 6 6 -0.000000170 -0.000000756 -0.000000498 7 6 -0.000000497 0.000000158 -0.000000597 8 6 -0.000000286 0.000000523 0.000000244 9 6 0.000000194 -0.000000281 -0.000000095 10 8 -0.000000040 0.000000058 0.000000009 11 6 0.000000068 -0.000000127 0.000000273 12 8 0.000000008 0.000000053 0.000000114 13 8 0.000000009 -0.000000028 -0.000000123 14 1 -0.000000015 0.000000030 -0.000000071 15 1 -0.000000008 -0.000000018 0.000000005 16 1 -0.000000161 0.000000001 0.000000099 17 1 0.000000012 0.000000091 0.000000014 18 1 -0.000000076 -0.000000059 -0.000000102 19 1 0.000000039 -0.000000168 -0.000000207 20 1 0.000000094 -0.000000108 -0.000000212 21 1 0.000000078 0.000000076 0.000000223 22 1 -0.000000022 0.000000100 0.000000254 23 1 -0.000000022 -0.000000005 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000965 RMS 0.000000290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000886 RMS 0.000000141 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38937 0.39522 0.40345 Eigenvalues --- 0.40585 0.44244 0.49745 0.53870 0.60800 Eigenvalues --- 0.67286 1.17462 1.183561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R7 D36 D34 1 0.57041 0.57041 -0.14524 0.13514 -0.13514 R2 R10 R1 D45 D2 1 0.12683 -0.12595 -0.12595 0.11274 -0.11274 Angle between quadratic step and forces= 81.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R5 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R8 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R9 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R10 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R13 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R14 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R15 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R16 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R17 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R20 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A4 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A5 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A6 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A7 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A8 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A9 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A10 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A11 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A12 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A13 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A14 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A15 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A16 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A17 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A19 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A20 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A21 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A22 1.74571 0.00000 0.00000 0.00000 0.00000 1.74572 A23 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A24 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A25 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A26 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A27 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A28 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A29 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A30 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A31 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A32 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A33 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A34 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A35 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A36 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A37 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A38 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A39 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A40 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A41 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A42 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A43 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A44 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 D1 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D2 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D3 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D4 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D5 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D6 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D9 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.00403 0.00000 0.00000 -0.00001 -0.00001 1.00402 D12 -0.94298 0.00000 0.00000 -0.00001 -0.00001 -0.94299 D13 -3.05064 0.00000 0.00000 -0.00001 -0.00001 -3.05064 D14 -1.10673 0.00000 0.00000 -0.00001 -0.00001 -1.10674 D15 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D16 1.12179 0.00000 0.00000 -0.00001 -0.00001 1.12178 D17 3.12729 0.00000 0.00000 -0.00001 -0.00001 3.12728 D18 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18027 D19 -0.92738 0.00000 0.00000 -0.00001 -0.00001 -0.92739 D20 -0.56220 0.00000 0.00000 -0.00001 -0.00001 -0.56220 D21 1.54485 0.00000 0.00000 -0.00001 -0.00001 1.54484 D22 -2.72214 0.00000 0.00000 -0.00001 -0.00001 -2.72214 D23 1.19446 0.00000 0.00000 -0.00001 -0.00001 1.19446 D24 -2.98167 0.00000 0.00000 -0.00001 -0.00001 -2.98168 D25 -0.96548 0.00000 0.00000 -0.00001 -0.00001 -0.96548 D26 2.96480 0.00000 0.00000 -0.00001 -0.00001 2.96480 D27 -1.21134 0.00000 0.00000 -0.00001 -0.00001 -1.21134 D28 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 -1.86266 0.00000 0.00000 0.00000 0.00000 -1.86265 D31 1.77227 0.00000 0.00000 0.00001 0.00001 1.77228 D32 1.86265 0.00000 0.00000 0.00001 0.00001 1.86265 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.64825 0.00000 0.00000 0.00001 0.00001 -2.64825 D35 -1.77229 0.00000 0.00000 0.00001 0.00001 -1.77228 D36 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D39 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D40 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D41 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D42 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D43 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D44 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D45 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D46 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D47 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D48 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D49 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D50 -1.00401 0.00000 0.00000 -0.00001 -0.00001 -1.00402 D51 1.10674 0.00000 0.00000 -0.00001 -0.00001 1.10674 D52 -3.12727 0.00000 0.00000 -0.00001 -0.00001 -3.12728 D53 0.94299 0.00000 0.00000 -0.00001 -0.00001 0.94299 D54 3.05375 0.00000 0.00000 -0.00001 -0.00001 3.05374 D55 -1.18026 0.00000 0.00000 -0.00001 -0.00001 -1.18027 D56 3.05065 0.00000 0.00000 -0.00001 -0.00001 3.05064 D57 -1.12177 0.00000 0.00000 -0.00001 -0.00001 -1.12178 D58 0.92740 0.00000 0.00000 -0.00001 -0.00001 0.92739 D59 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D60 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12578 D61 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D62 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D63 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D64 -0.44408 0.00000 0.00000 0.00000 0.00000 -0.44409 D65 0.56221 0.00000 0.00000 -0.00001 -0.00001 0.56220 D66 2.72215 0.00000 0.00000 -0.00001 -0.00001 2.72214 D67 -1.54484 0.00000 0.00000 -0.00001 -0.00001 -1.54484 D68 -1.19445 0.00000 0.00000 -0.00001 -0.00001 -1.19446 D69 0.96549 0.00000 0.00000 -0.00001 -0.00001 0.96548 D70 2.98169 0.00000 0.00000 -0.00001 -0.00001 2.98168 D71 -2.96479 0.00000 0.00000 -0.00001 -0.00001 -2.96480 D72 -0.80485 0.00000 0.00000 -0.00001 -0.00001 -0.80486 D73 1.21135 0.00000 0.00000 -0.00001 -0.00001 1.21134 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 -2.16126 0.00000 0.00000 0.00001 0.00001 -2.16125 D76 2.09102 0.00000 0.00000 0.00001 0.00001 2.09103 D77 -2.09104 0.00000 0.00000 0.00001 0.00001 -2.09103 D78 2.03089 0.00000 0.00000 0.00001 0.00001 2.03091 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 2.16124 0.00000 0.00000 0.00001 0.00001 2.16125 D81 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D82 -2.03092 0.00000 0.00000 0.00001 0.00001 -2.03091 D83 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D84 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D85 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D86 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-8.207854D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4085 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4892 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0929 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3931 -DE/DX = 0.0 ! ! R11 R(4,17) 1.1006 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1624 -DE/DX = 0.0 ! ! R13 R(5,11) 1.4892 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0929 -DE/DX = 0.0 ! ! R15 R(6,8) 1.4905 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,8) 1.523 -DE/DX = 0.0 ! ! R18 R(7,19) 1.1261 -DE/DX = 0.0 ! ! R19 R(7,20) 1.1224 -DE/DX = 0.0 ! ! R20 R(8,21) 1.1224 -DE/DX = 0.0 ! ! R21 R(8,22) 1.1261 -DE/DX = 0.0 ! ! R22 R(9,10) 1.409 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2206 -DE/DX = 0.0 ! ! R24 R(10,11) 1.409 -DE/DX = 0.0 ! ! R25 R(11,12) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.7315 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.3283 -DE/DX = 0.0 ! ! A4 A(1,2,3) 96.7503 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9216 -DE/DX = 0.0 ! ! A6 A(1,2,15) 119.9727 -DE/DX = 0.0 ! ! A7 A(3,2,7) 94.836 -DE/DX = 0.0 ! ! A8 A(3,2,15) 98.0385 -DE/DX = 0.0 ! ! A9 A(7,2,15) 116.2571 -DE/DX = 0.0 ! ! A10 A(2,3,5) 107.5769 -DE/DX = 0.0 ! ! A11 A(2,3,9) 100.0223 -DE/DX = 0.0 ! ! A12 A(2,3,16) 88.6201 -DE/DX = 0.0 ! ! A13 A(5,3,9) 106.9985 -DE/DX = 0.0 ! ! A14 A(5,3,16) 126.1484 -DE/DX = 0.0 ! ! A15 A(9,3,16) 120.5095 -DE/DX = 0.0 ! ! A16 A(1,4,6) 118.2163 -DE/DX = 0.0 ! ! A17 A(1,4,17) 120.3283 -DE/DX = 0.0 ! ! A18 A(6,4,17) 120.7316 -DE/DX = 0.0 ! ! A19 A(3,5,6) 107.5771 -DE/DX = 0.0 ! ! A20 A(3,5,11) 106.9986 -DE/DX = 0.0 ! ! A21 A(3,5,18) 126.1484 -DE/DX = 0.0 ! ! A22 A(6,5,11) 100.022 -DE/DX = 0.0 ! ! A23 A(6,5,18) 88.6201 -DE/DX = 0.0 ! ! A24 A(11,5,18) 120.5096 -DE/DX = 0.0 ! ! A25 A(4,6,5) 96.7504 -DE/DX = 0.0 ! ! A26 A(4,6,8) 119.9215 -DE/DX = 0.0 ! ! A27 A(4,6,23) 119.9727 -DE/DX = 0.0 ! ! A28 A(5,6,8) 94.836 -DE/DX = 0.0 ! ! A29 A(5,6,23) 98.0384 -DE/DX = 0.0 ! ! A30 A(8,6,23) 116.2572 -DE/DX = 0.0 ! ! A31 A(2,7,8) 113.5599 -DE/DX = 0.0 ! ! A32 A(2,7,19) 107.456 -DE/DX = 0.0 ! ! A33 A(2,7,20) 110.0826 -DE/DX = 0.0 ! ! A34 A(8,7,19) 109.0783 -DE/DX = 0.0 ! ! A35 A(8,7,20) 109.9448 -DE/DX = 0.0 ! ! A36 A(19,7,20) 106.4386 -DE/DX = 0.0 ! ! A37 A(6,8,7) 113.5598 -DE/DX = 0.0 ! ! A38 A(6,8,21) 110.0826 -DE/DX = 0.0 ! ! A39 A(6,8,22) 107.456 -DE/DX = 0.0 ! ! A40 A(7,8,21) 109.9448 -DE/DX = 0.0 ! ! A41 A(7,8,22) 109.0783 -DE/DX = 0.0 ! ! A42 A(21,8,22) 106.4386 -DE/DX = 0.0 ! ! A43 A(3,9,10) 109.0179 -DE/DX = 0.0 ! ! A44 A(3,9,13) 134.7616 -DE/DX = 0.0 ! ! A45 A(10,9,13) 116.2183 -DE/DX = 0.0 ! ! A46 A(9,10,11) 107.9643 -DE/DX = 0.0 ! ! A47 A(5,11,10) 109.0179 -DE/DX = 0.0 ! ! A48 A(5,11,12) 134.7616 -DE/DX = 0.0 ! ! A49 A(10,11,12) 116.2183 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -65.8823 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 33.677 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -169.2273 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 104.4021 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) -156.0386 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) 1.0571 -DE/DX = 0.0 ! ! D7 D(2,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) 170.3249 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) -170.3251 -DE/DX = 0.0 ! ! D10 D(14,1,4,17) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 57.5267 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -54.0287 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -174.7886 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -63.411 -DE/DX = 0.0 ! ! D15 D(7,2,3,9) -174.9664 -DE/DX = 0.0 ! ! D16 D(7,2,3,16) 64.2737 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) 179.1802 -DE/DX = 0.0 ! ! D18 D(15,2,3,9) 67.6249 -DE/DX = 0.0 ! ! D19 D(15,2,3,16) -53.135 -DE/DX = 0.0 ! ! D20 D(1,2,7,8) -32.2115 -DE/DX = 0.0 ! ! D21 D(1,2,7,19) 88.5135 -DE/DX = 0.0 ! ! D22 D(1,2,7,20) -155.9669 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 68.4377 -DE/DX = 0.0 ! ! D24 D(3,2,7,19) -170.8373 -DE/DX = 0.0 ! ! D25 D(3,2,7,20) -55.3177 -DE/DX = 0.0 ! ! D26 D(15,2,7,8) 169.8706 -DE/DX = 0.0 ! ! D27 D(15,2,7,19) -69.4044 -DE/DX = 0.0 ! ! D28 D(15,2,7,20) 46.1151 -DE/DX = 0.0 ! ! D29 D(2,3,5,6) -0.0005 -DE/DX = 0.0 ! ! D30 D(2,3,5,11) -106.7225 -DE/DX = 0.0 ! ! D31 D(2,3,5,18) 101.5438 -DE/DX = 0.0 ! ! D32 D(9,3,5,6) 106.7218 -DE/DX = 0.0 ! ! D33 D(9,3,5,11) -0.0001 -DE/DX = 0.0 ! ! D34 D(9,3,5,18) -151.7338 -DE/DX = 0.0 ! ! D35 D(16,3,5,6) -101.5447 -DE/DX = 0.0 ! ! D36 D(16,3,5,11) 151.7334 -DE/DX = 0.0 ! ! D37 D(16,3,5,18) -0.0003 -DE/DX = 0.0 ! ! D38 D(2,3,9,10) 111.6817 -DE/DX = 0.0 ! ! D39 D(2,3,9,13) -68.9002 -DE/DX = 0.0 ! ! D40 D(5,3,9,10) -0.3242 -DE/DX = 0.0 ! ! D41 D(5,3,9,13) 179.0939 -DE/DX = 0.0 ! ! D42 D(16,3,9,10) -153.9737 -DE/DX = 0.0 ! ! D43 D(16,3,9,13) 25.4444 -DE/DX = 0.0 ! ! D44 D(1,4,6,5) 65.8822 -DE/DX = 0.0 ! ! D45 D(1,4,6,8) -33.6773 -DE/DX = 0.0 ! ! D46 D(1,4,6,23) 169.2272 -DE/DX = 0.0 ! ! D47 D(17,4,6,5) -104.4022 -DE/DX = 0.0 ! ! D48 D(17,4,6,8) 156.0383 -DE/DX = 0.0 ! ! D49 D(17,4,6,23) -1.0572 -DE/DX = 0.0 ! ! D50 D(3,5,6,4) -57.5258 -DE/DX = 0.0 ! ! D51 D(3,5,6,8) 63.4118 -DE/DX = 0.0 ! ! D52 D(3,5,6,23) -179.1794 -DE/DX = 0.0 ! ! D53 D(11,5,6,4) 54.0295 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) 174.9671 -DE/DX = 0.0 ! ! D55 D(11,5,6,23) -67.6241 -DE/DX = 0.0 ! ! D56 D(18,5,6,4) 174.7895 -DE/DX = 0.0 ! ! D57 D(18,5,6,8) -64.273 -DE/DX = 0.0 ! ! D58 D(18,5,6,23) 53.1358 -DE/DX = 0.0 ! ! D59 D(3,5,11,10) 0.3245 -DE/DX = 0.0 ! ! D60 D(3,5,11,12) -179.0936 -DE/DX = 0.0 ! ! D61 D(6,5,11,10) -111.6814 -DE/DX = 0.0 ! ! D62 D(6,5,11,12) 68.9005 -DE/DX = 0.0 ! ! D63 D(18,5,11,10) 153.9741 -DE/DX = 0.0 ! ! D64 D(18,5,11,12) -25.444 -DE/DX = 0.0 ! ! D65 D(4,6,8,7) 32.2124 -DE/DX = 0.0 ! ! D66 D(4,6,8,21) 155.9679 -DE/DX = 0.0 ! ! D67 D(4,6,8,22) -88.5125 -DE/DX = 0.0 ! ! D68 D(5,6,8,7) -68.4369 -DE/DX = 0.0 ! ! D69 D(5,6,8,21) 55.3185 -DE/DX = 0.0 ! ! D70 D(5,6,8,22) 170.8381 -DE/DX = 0.0 ! ! D71 D(23,6,8,7) -169.8698 -DE/DX = 0.0 ! ! D72 D(23,6,8,21) -46.1143 -DE/DX = 0.0 ! ! D73 D(23,6,8,22) 69.4053 -DE/DX = 0.0 ! ! D74 D(2,7,8,6) -0.0006 -DE/DX = 0.0 ! ! D75 D(2,7,8,21) -123.831 -DE/DX = 0.0 ! ! D76 D(2,7,8,22) 119.8066 -DE/DX = 0.0 ! ! D77 D(19,7,8,6) -119.808 -DE/DX = 0.0 ! ! D78 D(19,7,8,21) 116.3616 -DE/DX = 0.0 ! ! D79 D(19,7,8,22) -0.0007 -DE/DX = 0.0 ! ! D80 D(20,7,8,6) 123.8298 -DE/DX = 0.0 ! ! D81 D(20,7,8,21) -0.0006 -DE/DX = 0.0 ! ! D82 D(20,7,8,22) -116.3629 -DE/DX = 0.0 ! ! D83 D(3,9,10,11) 0.5274 -DE/DX = 0.0 ! ! D84 D(13,9,10,11) -179.012 -DE/DX = 0.0 ! ! D85 D(9,10,11,5) -0.5275 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 14:14:46 2009.