Entering Link 1 = C:\G09W\l1.exe PID= 5040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_OMe_maleic_anhydride _TS_HF_3_21G_opt_freq.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------------- Cyclohexene OAc maleic anhydride TS HF 3-21G optimisation frequency ------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.70238 -0.37205 1.276 H -1.17002 -1.28286 1.58688 C 0.69975 -0.3855 1.27387 H 1.15078 -1.30512 1.58336 C -1.57198 0.64487 0.85769 H -1.78387 1.34875 1.63523 C 1.58743 0.61456 0.8529 H 1.81514 1.31422 1.62977 O 2.77518 -0.07704 0.45812 O -2.77396 -0.02381 0.46654 C 1.12693 1.28209 -2.27449 C -1.10824 1.30353 -2.2711 O 0.00337 0.7903 -3.03597 O -2.29774 1.30928 -2.68175 O 2.31507 1.26502 -2.68874 C 0.7081 1.83023 -0.90311 H 1.02441 2.84488 -0.77928 C -0.67481 1.8435 -0.90102 H -0.97123 2.86403 -0.77625 C -2.48585 -0.94269 -0.5906 H -2.08582 -0.40943 -1.42756 H -1.77091 -1.66317 -0.25197 H -3.38523 -1.44303 -0.88329 C 2.46628 -0.9902 -0.59811 H 1.73868 -1.69684 -0.25729 H 2.07402 -0.44933 -1.43387 H 3.35501 -1.50769 -0.89351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4022 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4019 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4019 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.43 calculate D2E/DX2 analytically ! ! R8 R(5,18) 2.3097 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.43 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.3097 calculate D2E/DX2 analytically ! ! R12 R(9,24) 1.43 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.43 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4436 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.2584 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.5351 calculate D2E/DX2 analytically ! ! R17 R(11,26) 2.1451 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.4436 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.5351 calculate D2E/DX2 analytically ! ! R21 R(12,21) 2.1451 calculate D2E/DX2 analytically ! ! R22 R(14,21) 2.1382 calculate D2E/DX2 analytically ! ! R23 R(15,26) 2.1382 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.383 calculate D2E/DX2 analytically ! ! R26 R(16,26) 2.71 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R28 R(18,21) 2.71 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R30 R(20,22) 1.07 calculate D2E/DX2 analytically ! ! R31 R(20,23) 1.07 calculate D2E/DX2 analytically ! ! R32 R(24,25) 1.07 calculate D2E/DX2 analytically ! ! R33 R(24,26) 1.07 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.4233 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.6617 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 128.813 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 115.4233 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 128.813 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 115.6617 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.5315 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 105.2965 calculate D2E/DX2 analytically ! ! A9 A(1,5,18) 111.2662 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 109.8725 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 106.7893 calculate D2E/DX2 analytically ! ! A12 A(10,5,18) 111.1545 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 112.5315 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 105.2965 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 111.2662 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.8725 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 106.7893 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 111.1545 calculate D2E/DX2 analytically ! ! A19 A(7,9,24) 109.4712 calculate D2E/DX2 analytically ! ! A20 A(5,10,20) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(13,11,15) 123.8192 calculate D2E/DX2 analytically ! ! A22 A(13,11,16) 112.365 calculate D2E/DX2 analytically ! ! A23 A(13,11,26) 105.9839 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 123.8157 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 123.8192 calculate D2E/DX2 analytically ! ! A26 A(13,12,18) 112.365 calculate D2E/DX2 analytically ! ! A27 A(13,12,21) 105.9839 calculate D2E/DX2 analytically ! ! A28 A(14,12,18) 123.8157 calculate D2E/DX2 analytically ! ! A29 A(11,13,12) 101.4617 calculate D2E/DX2 analytically ! ! A30 A(7,16,11) 112.7913 calculate D2E/DX2 analytically ! ! A31 A(7,16,17) 107.3716 calculate D2E/DX2 analytically ! ! A32 A(7,16,18) 112.6185 calculate D2E/DX2 analytically ! ! A33 A(7,16,26) 60.9394 calculate D2E/DX2 analytically ! ! A34 A(11,16,17) 111.1825 calculate D2E/DX2 analytically ! ! A35 A(11,16,18) 106.1173 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 106.6385 calculate D2E/DX2 analytically ! ! A37 A(17,16,26) 132.17 calculate D2E/DX2 analytically ! ! A38 A(18,16,26) 120.8225 calculate D2E/DX2 analytically ! ! A39 A(5,18,12) 112.7913 calculate D2E/DX2 analytically ! ! A40 A(5,18,16) 112.6185 calculate D2E/DX2 analytically ! ! A41 A(5,18,19) 107.3716 calculate D2E/DX2 analytically ! ! A42 A(5,18,21) 60.9394 calculate D2E/DX2 analytically ! ! A43 A(12,18,16) 106.1173 calculate D2E/DX2 analytically ! ! A44 A(12,18,19) 111.1825 calculate D2E/DX2 analytically ! ! A45 A(16,18,19) 106.6385 calculate D2E/DX2 analytically ! ! A46 A(16,18,21) 120.8225 calculate D2E/DX2 analytically ! ! A47 A(19,18,21) 132.17 calculate D2E/DX2 analytically ! ! A48 A(10,20,21) 109.4712 calculate D2E/DX2 analytically ! ! A49 A(10,20,22) 109.4712 calculate D2E/DX2 analytically ! ! A50 A(10,20,23) 109.4712 calculate D2E/DX2 analytically ! ! A51 A(21,20,22) 109.4712 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 109.4712 calculate D2E/DX2 analytically ! ! A53 A(22,20,23) 109.4712 calculate D2E/DX2 analytically ! ! A54 A(12,21,20) 151.1577 calculate D2E/DX2 analytically ! ! A55 A(14,21,18) 59.8227 calculate D2E/DX2 analytically ! ! A56 A(14,21,20) 145.322 calculate D2E/DX2 analytically ! ! A57 A(18,21,20) 117.194 calculate D2E/DX2 analytically ! ! A58 A(9,24,25) 109.4712 calculate D2E/DX2 analytically ! ! A59 A(9,24,26) 109.4712 calculate D2E/DX2 analytically ! ! A60 A(9,24,27) 109.4712 calculate D2E/DX2 analytically ! ! A61 A(25,24,26) 109.4712 calculate D2E/DX2 analytically ! ! A62 A(25,24,27) 109.4712 calculate D2E/DX2 analytically ! ! A63 A(26,24,27) 109.4712 calculate D2E/DX2 analytically ! ! A64 A(11,26,24) 151.1577 calculate D2E/DX2 analytically ! ! A65 A(15,26,16) 59.8227 calculate D2E/DX2 analytically ! ! A66 A(15,26,24) 145.322 calculate D2E/DX2 analytically ! ! A67 A(16,26,24) 117.194 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 176.1304 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -176.1304 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 96.6449 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -23.025 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,18) -143.5508 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -87.2324 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) 153.0977 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,18) 32.5719 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 87.2324 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -153.0977 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) -32.5719 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -96.6449 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 23.025 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) 143.5508 calculate D2E/DX2 analytically ! ! D17 D(1,5,10,20) -59.727 calculate D2E/DX2 analytically ! ! D18 D(6,5,10,20) 178.8549 calculate D2E/DX2 analytically ! ! D19 D(18,5,10,20) 60.8721 calculate D2E/DX2 analytically ! ! D20 D(1,5,18,12) 93.0552 calculate D2E/DX2 analytically ! ! D21 D(1,5,18,16) -27.0288 calculate D2E/DX2 analytically ! ! D22 D(1,5,18,19) -144.1165 calculate D2E/DX2 analytically ! ! D23 D(1,5,18,21) 86.768 calculate D2E/DX2 analytically ! ! D24 D(6,5,18,12) -143.7883 calculate D2E/DX2 analytically ! ! D25 D(6,5,18,16) 96.1277 calculate D2E/DX2 analytically ! ! D26 D(6,5,18,19) -20.9601 calculate D2E/DX2 analytically ! ! D27 D(6,5,18,21) -150.0755 calculate D2E/DX2 analytically ! ! D28 D(10,5,18,12) -23.9554 calculate D2E/DX2 analytically ! ! D29 D(10,5,18,16) -144.0394 calculate D2E/DX2 analytically ! ! D30 D(10,5,18,19) 98.8729 calculate D2E/DX2 analytically ! ! D31 D(10,5,18,21) -30.2426 calculate D2E/DX2 analytically ! ! D32 D(3,7,9,24) 59.727 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,24) -178.8549 calculate D2E/DX2 analytically ! ! D34 D(16,7,9,24) -60.8721 calculate D2E/DX2 analytically ! ! D35 D(3,7,16,11) -93.0552 calculate D2E/DX2 analytically ! ! D36 D(3,7,16,17) 144.1165 calculate D2E/DX2 analytically ! ! D37 D(3,7,16,18) 27.0288 calculate D2E/DX2 analytically ! ! D38 D(3,7,16,26) -86.768 calculate D2E/DX2 analytically ! ! D39 D(8,7,16,11) 143.7883 calculate D2E/DX2 analytically ! ! D40 D(8,7,16,17) 20.9601 calculate D2E/DX2 analytically ! ! D41 D(8,7,16,18) -96.1277 calculate D2E/DX2 analytically ! ! D42 D(8,7,16,26) 150.0755 calculate D2E/DX2 analytically ! ! D43 D(9,7,16,11) 23.9554 calculate D2E/DX2 analytically ! ! D44 D(9,7,16,17) -98.8729 calculate D2E/DX2 analytically ! ! D45 D(9,7,16,18) 144.0394 calculate D2E/DX2 analytically ! ! D46 D(9,7,16,26) 30.2426 calculate D2E/DX2 analytically ! ! D47 D(7,9,24,25) -60.0 calculate D2E/DX2 analytically ! ! D48 D(7,9,24,26) 60.0 calculate D2E/DX2 analytically ! ! D49 D(7,9,24,27) 180.0 calculate D2E/DX2 analytically ! ! D50 D(5,10,20,21) -60.0 calculate D2E/DX2 analytically ! ! D51 D(5,10,20,22) 60.0 calculate D2E/DX2 analytically ! ! D52 D(5,10,20,23) 180.0 calculate D2E/DX2 analytically ! ! D53 D(15,11,13,12) -167.7347 calculate D2E/DX2 analytically ! ! D54 D(16,11,13,12) 12.1756 calculate D2E/DX2 analytically ! ! D55 D(26,11,13,12) 112.7648 calculate D2E/DX2 analytically ! ! D56 D(13,11,16,7) 115.7678 calculate D2E/DX2 analytically ! ! D57 D(13,11,16,17) -123.5583 calculate D2E/DX2 analytically ! ! D58 D(13,11,16,18) -7.9876 calculate D2E/DX2 analytically ! ! D59 D(15,11,16,7) -64.3219 calculate D2E/DX2 analytically ! ! D60 D(15,11,16,17) 56.352 calculate D2E/DX2 analytically ! ! D61 D(15,11,16,18) 171.9227 calculate D2E/DX2 analytically ! ! D62 D(13,11,26,24) -127.7503 calculate D2E/DX2 analytically ! ! D63 D(14,12,13,11) 167.7347 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,11) -12.1756 calculate D2E/DX2 analytically ! ! D65 D(21,12,13,11) -112.7648 calculate D2E/DX2 analytically ! ! D66 D(13,12,18,5) -115.7678 calculate D2E/DX2 analytically ! ! D67 D(13,12,18,16) 7.9876 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,19) 123.5583 calculate D2E/DX2 analytically ! ! D69 D(14,12,18,5) 64.3219 calculate D2E/DX2 analytically ! ! D70 D(14,12,18,16) -171.9227 calculate D2E/DX2 analytically ! ! D71 D(14,12,18,19) -56.352 calculate D2E/DX2 analytically ! ! D72 D(13,12,21,20) 127.7503 calculate D2E/DX2 analytically ! ! D73 D(7,16,18,5) 0.0 calculate D2E/DX2 analytically ! ! D74 D(7,16,18,12) -123.8634 calculate D2E/DX2 analytically ! ! D75 D(7,16,18,19) 117.5221 calculate D2E/DX2 analytically ! ! D76 D(7,16,18,21) -68.6438 calculate D2E/DX2 analytically ! ! D77 D(11,16,18,5) 123.8634 calculate D2E/DX2 analytically ! ! D78 D(11,16,18,12) 0.0 calculate D2E/DX2 analytically ! ! D79 D(11,16,18,19) -118.6146 calculate D2E/DX2 analytically ! ! D80 D(11,16,18,21) 55.2195 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,5) -117.5221 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,12) 118.6146 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,19) 0.0 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,21) 173.8341 calculate D2E/DX2 analytically ! ! D85 D(26,16,18,5) 68.6438 calculate D2E/DX2 analytically ! ! D86 D(26,16,18,12) -55.2195 calculate D2E/DX2 analytically ! ! D87 D(26,16,18,19) -173.8341 calculate D2E/DX2 analytically ! ! D88 D(26,16,18,21) 0.0 calculate D2E/DX2 analytically ! ! D89 D(7,16,26,15) -140.2673 calculate D2E/DX2 analytically ! ! D90 D(7,16,26,24) 0.1532 calculate D2E/DX2 analytically ! ! D91 D(17,16,26,15) -52.702 calculate D2E/DX2 analytically ! ! D92 D(17,16,26,24) 87.7185 calculate D2E/DX2 analytically ! ! D93 D(18,16,26,15) 119.3166 calculate D2E/DX2 analytically ! ! D94 D(18,16,26,24) -100.2629 calculate D2E/DX2 analytically ! ! D95 D(5,18,21,14) 140.2673 calculate D2E/DX2 analytically ! ! D96 D(5,18,21,20) -0.1532 calculate D2E/DX2 analytically ! ! D97 D(16,18,21,14) -119.3166 calculate D2E/DX2 analytically ! ! D98 D(16,18,21,20) 100.2629 calculate D2E/DX2 analytically ! ! D99 D(19,18,21,14) 52.702 calculate D2E/DX2 analytically ! ! D100 D(19,18,21,20) -87.7185 calculate D2E/DX2 analytically ! ! D101 D(10,20,21,12) 21.6986 calculate D2E/DX2 analytically ! ! D102 D(10,20,21,14) -45.3508 calculate D2E/DX2 analytically ! ! D103 D(10,20,21,18) 30.1324 calculate D2E/DX2 analytically ! ! D104 D(22,20,21,12) -98.3014 calculate D2E/DX2 analytically ! ! D105 D(22,20,21,14) -165.3508 calculate D2E/DX2 analytically ! ! D106 D(22,20,21,18) -89.8676 calculate D2E/DX2 analytically ! ! D107 D(23,20,21,12) 141.6986 calculate D2E/DX2 analytically ! ! D108 D(23,20,21,14) 74.6492 calculate D2E/DX2 analytically ! ! D109 D(23,20,21,18) 150.1324 calculate D2E/DX2 analytically ! ! D110 D(9,24,26,11) -21.6986 calculate D2E/DX2 analytically ! ! D111 D(9,24,26,15) 45.3508 calculate D2E/DX2 analytically ! ! D112 D(9,24,26,16) -30.1324 calculate D2E/DX2 analytically ! ! D113 D(25,24,26,11) 98.3014 calculate D2E/DX2 analytically ! ! D114 D(25,24,26,15) 165.3508 calculate D2E/DX2 analytically ! ! D115 D(25,24,26,16) 89.8676 calculate D2E/DX2 analytically ! ! D116 D(27,24,26,11) -141.6986 calculate D2E/DX2 analytically ! ! D117 D(27,24,26,15) -74.6492 calculate D2E/DX2 analytically ! ! D118 D(27,24,26,16) -150.1324 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 162 maximum allowed number of steps= 162. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702378 -0.372052 1.275996 2 1 0 -1.170018 -1.282857 1.586877 3 6 0 0.699754 -0.385503 1.273870 4 1 0 1.150776 -1.305120 1.583358 5 6 0 -1.571982 0.644871 0.857692 6 1 0 -1.783866 1.348749 1.635227 7 6 0 1.587435 0.614563 0.852901 8 1 0 1.815140 1.314224 1.629770 9 8 0 2.775177 -0.077043 0.458123 10 8 0 -2.773965 -0.023810 0.466537 11 6 0 1.126933 1.282087 -2.274489 12 6 0 -1.108245 1.303529 -2.271099 13 8 0 0.003366 0.790303 -3.035970 14 8 0 -2.297744 1.309276 -2.681745 15 8 0 2.315073 1.265025 -2.688740 16 6 0 0.708099 1.830235 -0.903115 17 1 0 1.024410 2.844883 -0.779276 18 6 0 -0.674815 1.843501 -0.901018 19 1 0 -0.971226 2.864027 -0.776250 20 6 0 -2.485848 -0.942692 -0.590603 21 1 0 -2.085817 -0.409427 -1.427564 22 1 0 -1.770910 -1.663170 -0.251967 23 1 0 -3.385234 -1.443033 -0.883286 24 6 0 2.466281 -0.990198 -0.598112 25 1 0 1.738682 -1.696837 -0.257288 26 1 0 2.074017 -0.449333 -1.433872 27 1 0 3.355011 -1.507693 -0.893506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.402197 2.097442 0.000000 4 H 2.097442 2.320904 1.070000 0.000000 5 C 1.401900 2.099862 2.528964 3.426728 0.000000 6 H 2.063934 2.702683 3.050668 3.956999 1.070000 7 C 2.528964 3.426728 1.401900 2.099862 3.159565 8 H 3.050668 3.956999 2.063934 2.702683 3.537899 9 O 3.584596 4.276989 2.251216 2.326587 4.424771 10 O 2.251216 2.326587 3.584596 4.276989 1.430000 11 C 4.323019 5.173497 3.943880 4.645125 4.183389 12 C 3.943880 4.645125 4.323019 5.173497 3.230823 13 O 4.521305 5.200533 4.521305 5.200533 4.202794 14 O 4.586478 5.119771 5.244441 6.076056 3.673660 15 O 5.244441 6.076056 4.586478 5.119771 5.298204 16 C 3.404121 4.406668 3.106256 4.026036 3.115172 17 H 4.189822 5.239507 3.841380 4.777084 3.776369 18 C 3.106256 4.026036 3.404121 4.406668 2.309693 19 H 3.841380 4.777084 4.189822 5.239507 2.820519 20 C 2.643973 2.566815 3.732932 4.252352 2.335180 21 H 3.037193 3.269315 3.880428 4.510372 2.568651 22 H 2.267910 1.971562 3.172505 3.468842 2.568651 23 H 3.606552 3.321828 4.739074 5.165147 3.267757 24 C 3.732932 4.252352 2.643973 2.566815 4.593515 25 H 3.172505 3.468842 2.267910 1.971562 4.205624 26 H 3.880428 4.510372 3.037193 3.269315 4.443181 27 H 4.739074 5.165147 3.606552 3.321828 5.654687 6 7 8 9 10 6 H 0.000000 7 C 3.537899 0.000000 8 H 3.599176 1.070000 0.000000 9 O 4.919688 1.430000 2.056709 0.000000 10 O 2.056709 4.424771 4.919688 5.549403 0.000000 11 C 4.874738 3.230823 3.964580 3.468588 4.943237 12 C 3.964580 4.183389 4.874738 4.943237 3.468588 13 O 5.032509 4.202794 5.032509 4.543556 4.543556 14 O 4.347629 5.298204 5.958607 6.124963 3.451896 15 O 5.958607 3.673660 4.347629 3.451896 6.124963 16 C 3.589554 2.309693 2.811994 3.124658 4.175906 17 H 3.994328 2.820519 2.961701 3.624085 4.920274 18 C 2.811994 3.115172 3.589554 4.175906 3.124658 19 H 2.961701 3.776369 3.994328 4.920274 3.624085 20 C 3.270749 4.593515 5.340620 5.433926 1.430000 21 H 3.544439 4.443181 5.247450 5.224515 2.051796 22 H 3.554339 4.205624 5.026486 4.866922 2.051796 23 H 4.086727 5.654687 6.400141 6.451044 2.051796 24 C 5.340620 2.335180 3.270749 1.430000 5.433926 25 H 5.026486 2.568651 3.554339 2.051796 4.866922 26 H 5.247450 2.568651 3.544439 2.051796 5.224515 27 H 6.400141 3.267757 4.086727 2.051796 6.451044 11 12 13 14 15 11 C 0.000000 12 C 2.235284 0.000000 13 O 1.443644 1.443644 0.000000 14 O 3.448914 1.258400 2.385355 0.000000 15 O 1.258400 3.448914 2.385355 4.613034 0.000000 16 C 1.535108 2.334075 2.475314 3.531291 2.467850 17 H 2.165296 3.024819 3.218152 4.124826 2.794247 18 C 2.334075 1.535108 2.475314 2.467850 3.531291 19 H 3.024819 2.165296 3.218152 2.794247 4.124826 20 C 4.564789 3.125278 3.896060 3.078899 5.685511 21 H 3.728306 2.145091 2.896724 2.138182 4.874647 22 H 4.600285 3.649291 4.113181 3.875153 5.586362 23 H 5.451732 3.828095 4.593959 3.462990 6.564050 24 C 3.125278 4.564789 3.896060 5.685511 3.078899 25 H 3.649291 4.600285 4.113181 5.586362 3.875153 26 H 2.145091 3.728306 2.896724 4.874647 2.138182 27 H 3.828095 5.451732 4.593959 6.564050 3.462990 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 C 1.382979 1.976095 0.000000 19 H 1.976095 1.995730 1.070000 0.000000 20 C 4.241236 5.167517 3.337525 4.101178 0.000000 21 H 3.618991 4.548002 2.709956 3.518811 1.070000 22 H 4.332823 5.330517 3.730876 4.627081 1.070000 23 H 5.241188 6.151586 4.260047 4.938590 1.070000 24 C 3.337525 4.101178 4.241236 5.167517 4.952363 25 H 3.730876 4.627081 4.332823 5.330517 4.304241 26 H 2.709956 3.518811 3.618991 4.548002 4.663355 27 H 4.260047 4.938590 5.241188 6.151586 5.875935 21 22 23 24 25 21 H 0.000000 22 H 1.747303 0.000000 23 H 1.747303 1.747303 0.000000 24 C 4.663355 4.304241 5.875935 0.000000 25 H 4.201638 3.509757 5.168250 1.070000 0.000000 26 H 4.160031 4.201638 5.576201 1.070000 1.747303 27 H 5.576201 5.168250 6.740563 1.070000 1.747303 26 27 26 H 0.000000 27 H 1.747303 0.000000 Stoichiometry C10H12O5 Framework group CS[SG(O),X(C10H12O4)] Deg. of freedom 38 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163759 0.064842 -0.701099 2 1 0 -2.832569 -0.632716 -1.160452 3 6 0 -2.163759 0.064842 0.701099 4 1 0 -2.832569 -0.632716 1.160452 5 6 0 -1.356278 0.800513 -1.579783 6 1 0 -1.762838 1.765549 -1.799588 7 6 0 -1.356278 0.800513 1.579783 8 1 0 -1.762838 1.765549 1.799588 9 8 0 -1.288580 0.017898 2.774702 10 8 0 -1.288580 0.017898 -2.774702 11 6 0 1.758047 0.075517 1.117642 12 6 0 1.758047 0.075517 -1.117642 13 8 0 2.236350 -0.703079 0.000000 14 8 0 2.129231 -0.104396 -2.306517 15 8 0 2.129231 -0.104396 2.306517 16 6 0 0.747057 1.149224 0.691489 17 1 0 1.065709 2.123645 0.997865 18 6 0 0.747057 1.149224 -0.691489 19 1 0 1.065709 2.123645 -0.997865 20 6 0 -0.719667 -1.259648 -2.476181 21 1 0 0.265481 -1.127603 -2.080015 22 1 0 -1.329781 -1.762026 -1.754879 23 1 0 -0.669012 -1.845241 -3.370281 24 6 0 -0.719667 -1.259648 2.476181 25 1 0 -1.329781 -1.762026 1.754879 26 1 0 0.265481 -1.127603 2.080015 27 1 0 -0.669012 -1.845241 3.370281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7335362 0.5937451 0.3919201 Standard basis: 3-21G (6D, 7F) There are 82 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1047.1614267521 Hartrees. NAtoms= 27 NActive= 27 NUniq= 14 SFac= 3.72D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 82 77 NBsUse= 159 1.00D-06 NBFU= 82 77 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") 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. Keep R1 ints in memory in canonical form, NReq=83049901. SCF Done: E(RHF) = -755.435532392 A.U. after 17 cycles Convg = 0.3357D-08 -V/T = 2.0034 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 159 NOA= 56 NOB= 56 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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=111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81707626. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4. 42 vectors produced by pass 0 Test12= 1.28D-10 2.22D-07 XBig12= 1.17D-01 7.77D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.28D-10 2.22D-07 XBig12= 3.07D-02 3.69D-02. 42 vectors produced by pass 2 Test12= 1.28D-10 2.22D-07 XBig12= 5.93D-04 4.38D-03. 42 vectors produced by pass 3 Test12= 1.28D-10 2.22D-07 XBig12= 8.79D-06 3.40D-04. 42 vectors produced by pass 4 Test12= 1.28D-10 2.22D-07 XBig12= 1.16D-07 4.24D-05. 29 vectors produced by pass 5 Test12= 1.28D-10 2.22D-07 XBig12= 1.64D-09 4.62D-06. 5 vectors produced by pass 6 Test12= 1.28D-10 2.22D-07 XBig12= 1.69D-11 5.05D-07. Inverted reduced A of dimension 244 with in-core refinement. 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') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.56310 -20.49300 -20.49292 -20.48197 -20.48127 Alpha occ. eigenvalues -- -11.37377 -11.37310 -11.30853 -11.30829 -11.23986 Alpha occ. eigenvalues -- -11.23946 -11.22491 -11.22448 -11.21725 -11.21718 Alpha occ. eigenvalues -- -1.48513 -1.40956 -1.40908 -1.40122 -1.36579 Alpha occ. eigenvalues -- -1.15043 -1.12517 -1.03273 -0.97513 -0.94272 Alpha occ. eigenvalues -- -0.92308 -0.86590 -0.81847 -0.81279 -0.77361 Alpha occ. eigenvalues -- -0.72530 -0.70869 -0.69654 -0.68540 -0.68325 Alpha occ. eigenvalues -- -0.65009 -0.64991 -0.64110 -0.61953 -0.61908 Alpha occ. eigenvalues -- -0.59794 -0.59357 -0.58549 -0.58491 -0.57023 Alpha occ. eigenvalues -- -0.53514 -0.53436 -0.50237 -0.49210 -0.48342 Alpha occ. eigenvalues -- -0.47266 -0.46658 -0.44530 -0.42749 -0.37818 Alpha occ. eigenvalues -- -0.32986 Alpha virt. eigenvalues -- 0.04285 0.05161 0.14046 0.16805 0.22163 Alpha virt. eigenvalues -- 0.23549 0.24744 0.28862 0.29212 0.30136 Alpha virt. eigenvalues -- 0.30427 0.31564 0.32578 0.32717 0.34314 Alpha virt. eigenvalues -- 0.35052 0.35738 0.38283 0.38671 0.39987 Alpha virt. eigenvalues -- 0.42411 0.43123 0.45203 0.45421 0.46962 Alpha virt. eigenvalues -- 0.50574 0.55147 0.58720 0.59306 0.64128 Alpha virt. eigenvalues -- 0.70528 0.79574 0.83769 0.89582 0.91831 Alpha virt. eigenvalues -- 0.92706 0.93557 0.94676 0.95270 0.96374 Alpha virt. eigenvalues -- 0.98464 0.99338 1.01163 1.01748 1.02520 Alpha virt. eigenvalues -- 1.03414 1.05872 1.06416 1.07716 1.08575 Alpha virt. eigenvalues -- 1.10678 1.14412 1.16504 1.22059 1.25075 Alpha virt. eigenvalues -- 1.25136 1.27179 1.29152 1.30017 1.30294 Alpha virt. eigenvalues -- 1.31620 1.32627 1.32676 1.33888 1.33986 Alpha virt. eigenvalues -- 1.35789 1.37583 1.39152 1.42281 1.43159 Alpha virt. eigenvalues -- 1.45053 1.50849 1.58820 1.68487 1.69058 Alpha virt. eigenvalues -- 1.81973 1.82040 1.83908 1.89308 1.91145 Alpha virt. eigenvalues -- 1.93193 1.94017 1.94166 1.95720 1.99613 Alpha virt. eigenvalues -- 1.99791 2.07026 2.07655 2.09816 2.13644 Alpha virt. eigenvalues -- 2.18122 2.21406 2.28499 2.34420 2.38512 Alpha virt. eigenvalues -- 2.39651 2.43255 2.85034 3.43181 3.44730 Alpha virt. eigenvalues -- 3.50723 3.51245 3.85391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.548557 0.396416 0.370339 -0.037072 0.250206 -0.077639 2 H 0.396416 0.408165 -0.037072 -0.002454 -0.045320 0.001099 3 C 0.370339 -0.037072 5.548557 0.396416 -0.060978 0.000746 4 H -0.037072 -0.002454 0.396416 0.408165 0.001461 -0.000029 5 C 0.250206 -0.045320 -0.060978 0.001461 5.010671 0.398836 6 H -0.077639 0.001099 0.000746 -0.000029 0.398836 0.422781 7 C -0.060978 0.001461 0.250206 -0.045320 -0.008751 0.000271 8 H 0.000746 -0.000029 -0.077639 0.001099 0.000271 0.000127 9 O 0.003577 -0.000010 -0.060879 -0.003934 -0.000016 -0.000001 10 O -0.060879 -0.003934 0.003577 -0.000010 0.241598 -0.023275 11 C -0.000058 0.000001 -0.000122 -0.000011 0.000673 -0.000001 12 C -0.000122 -0.000011 -0.000058 0.000001 -0.002092 -0.000065 13 O 0.000001 0.000000 0.000001 0.000000 0.000071 0.000000 14 O 0.000011 -0.000001 0.000001 0.000000 -0.000494 0.000007 15 O 0.000001 0.000000 0.000011 -0.000001 -0.000001 0.000000 16 C -0.003873 -0.000056 -0.016928 0.001086 -0.013786 -0.000191 17 H -0.000020 0.000001 -0.000051 0.000001 0.000767 -0.000018 18 C -0.016928 0.001086 -0.003873 -0.000056 0.190561 -0.007235 19 H -0.000051 0.000001 -0.000020 0.000001 -0.002289 0.000001 20 C -0.031170 -0.002567 -0.000866 -0.000006 -0.101045 0.003348 21 H 0.001690 0.000411 0.000652 -0.000006 -0.009370 0.000030 22 H -0.001143 -0.002512 -0.002947 0.000134 -0.006821 -0.000181 23 H 0.000086 -0.000060 0.000020 0.000000 0.004090 -0.000022 24 C -0.000866 -0.000006 -0.031170 -0.002567 -0.000004 -0.000001 25 H -0.002947 0.000134 -0.001143 -0.002512 0.000070 0.000000 26 H 0.000652 -0.000006 0.001690 0.000411 -0.000064 0.000001 27 H 0.000020 0.000000 0.000086 -0.000060 0.000000 0.000000 7 8 9 10 11 12 1 C -0.060978 0.000746 0.003577 -0.060879 -0.000058 -0.000122 2 H 0.001461 -0.000029 -0.000010 -0.003934 0.000001 -0.000011 3 C 0.250206 -0.077639 -0.060879 0.003577 -0.000122 -0.000058 4 H -0.045320 0.001099 -0.003934 -0.000010 -0.000011 0.000001 5 C -0.008751 0.000271 -0.000016 0.241598 0.000673 -0.002092 6 H 0.000271 0.000127 -0.000001 -0.023275 -0.000001 -0.000065 7 C 5.010671 0.398836 0.241598 -0.000016 -0.002092 0.000673 8 H 0.398836 0.422781 -0.023275 -0.000001 -0.000065 -0.000001 9 O 0.241598 -0.023275 8.363151 0.000000 0.000381 -0.000002 10 O -0.000016 -0.000001 0.000000 8.363151 -0.000002 0.000381 11 C -0.002092 -0.000065 0.000381 -0.000002 4.623746 -0.120077 12 C 0.000673 -0.000001 -0.000002 0.000381 -0.120077 4.623746 13 O 0.000071 0.000000 0.000000 0.000000 0.193599 0.193599 14 O -0.000001 0.000000 0.000000 0.000164 -0.001265 0.481401 15 O -0.000494 0.000007 0.000164 0.000000 0.481401 -0.001265 16 C 0.190561 -0.007235 -0.011147 0.000169 0.166531 -0.083276 17 H -0.002289 0.000001 -0.000037 -0.000001 -0.039072 0.007752 18 C -0.013786 -0.000191 0.000169 -0.011147 -0.083276 0.166531 19 H 0.000767 -0.000018 -0.000001 -0.000037 0.007752 -0.039072 20 C -0.000004 -0.000001 0.000000 0.212054 0.000004 -0.006951 21 H -0.000064 0.000001 0.000000 -0.034611 0.000217 -0.007145 22 H 0.000070 0.000000 -0.000001 -0.041713 -0.000007 0.000676 23 H 0.000000 0.000000 0.000000 -0.020120 0.000000 0.000072 24 C -0.101045 0.003348 0.212054 0.000000 -0.006951 0.000004 25 H -0.006821 -0.000181 -0.041713 -0.000001 0.000676 -0.000007 26 H -0.009370 0.000030 -0.034611 0.000000 -0.007145 0.000217 27 H 0.004090 -0.000022 -0.020120 0.000000 0.000072 0.000000 13 14 15 16 17 18 1 C 0.000001 0.000011 0.000001 -0.003873 -0.000020 -0.016928 2 H 0.000000 -0.000001 0.000000 -0.000056 0.000001 0.001086 3 C 0.000001 0.000001 0.000011 -0.016928 -0.000051 -0.003873 4 H 0.000000 0.000000 -0.000001 0.001086 0.000001 -0.000056 5 C 0.000071 -0.000494 -0.000001 -0.013786 0.000767 0.190561 6 H 0.000000 0.000007 0.000000 -0.000191 -0.000018 -0.007235 7 C 0.000071 -0.000001 -0.000494 0.190561 -0.002289 -0.013786 8 H 0.000000 0.000000 0.000007 -0.007235 0.000001 -0.000191 9 O 0.000000 0.000000 0.000164 -0.011147 -0.000037 0.000169 10 O 0.000000 0.000164 0.000000 0.000169 -0.000001 -0.011147 11 C 0.193599 -0.001265 0.481401 0.166531 -0.039072 -0.083276 12 C 0.193599 0.481401 -0.001265 -0.083276 0.007752 0.166531 13 O 8.442888 -0.030870 -0.030870 -0.073397 0.001137 -0.073397 14 O -0.030870 8.184942 -0.000001 0.003818 -0.000034 -0.070877 15 O -0.030870 -0.000001 8.184942 -0.070877 -0.000167 0.003818 16 C -0.073397 0.003818 -0.070877 5.997851 0.393095 -0.034760 17 H 0.001137 -0.000034 -0.000167 0.393095 0.435743 -0.071064 18 C -0.073397 -0.070877 0.003818 -0.034760 -0.071064 5.997851 19 H 0.001137 -0.000167 -0.000034 -0.071064 -0.004437 0.393095 20 C 0.000002 -0.007436 0.000000 0.000098 -0.000002 -0.001924 21 H -0.000924 0.010031 -0.000001 -0.000053 0.000000 0.000736 22 H -0.000005 0.000187 0.000000 0.000042 0.000000 -0.000981 23 H 0.000000 -0.000030 0.000000 -0.000001 0.000000 0.000081 24 C 0.000002 0.000000 -0.007436 -0.001924 0.000052 0.000098 25 H -0.000005 0.000000 0.000187 -0.000981 -0.000001 0.000042 26 H -0.000924 -0.000001 0.010031 0.000736 0.000221 -0.000053 27 H 0.000000 0.000000 -0.000030 0.000081 -0.000002 -0.000001 19 20 21 22 23 24 1 C -0.000051 -0.031170 0.001690 -0.001143 0.000086 -0.000866 2 H 0.000001 -0.002567 0.000411 -0.002512 -0.000060 -0.000006 3 C -0.000020 -0.000866 0.000652 -0.002947 0.000020 -0.031170 4 H 0.000001 -0.000006 -0.000006 0.000134 0.000000 -0.002567 5 C -0.002289 -0.101045 -0.009370 -0.006821 0.004090 -0.000004 6 H 0.000001 0.003348 0.000030 -0.000181 -0.000022 -0.000001 7 C 0.000767 -0.000004 -0.000064 0.000070 0.000000 -0.101045 8 H -0.000018 -0.000001 0.000001 0.000000 0.000000 0.003348 9 O -0.000001 0.000000 0.000000 -0.000001 0.000000 0.212054 10 O -0.000037 0.212054 -0.034611 -0.041713 -0.020120 0.000000 11 C 0.007752 0.000004 0.000217 -0.000007 0.000000 -0.006951 12 C -0.039072 -0.006951 -0.007145 0.000676 0.000072 0.000004 13 O 0.001137 0.000002 -0.000924 -0.000005 0.000000 0.000002 14 O -0.000167 -0.007436 0.010031 0.000187 -0.000030 0.000000 15 O -0.000034 0.000000 -0.000001 0.000000 0.000000 -0.007436 16 C -0.071064 0.000098 -0.000053 0.000042 -0.000001 -0.001924 17 H -0.004437 -0.000002 0.000000 0.000000 0.000000 0.000052 18 C 0.393095 -0.001924 0.000736 -0.000981 0.000081 0.000098 19 H 0.435743 0.000052 0.000221 -0.000001 -0.000002 -0.000002 20 C 0.000052 5.186707 0.335659 0.342432 0.384322 0.000006 21 H 0.000221 0.335659 0.516811 -0.043142 -0.025841 -0.000004 22 H -0.000001 0.342432 -0.043142 0.597720 -0.030923 0.000001 23 H -0.000002 0.384322 -0.025841 -0.030923 0.452387 0.000000 24 C -0.000002 0.000006 -0.000004 0.000001 0.000000 5.186707 25 H 0.000000 0.000001 0.000008 0.000108 0.000000 0.342432 26 H 0.000000 -0.000004 0.000014 0.000008 0.000000 0.335659 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.384322 25 26 27 1 C -0.002947 0.000652 0.000020 2 H 0.000134 -0.000006 0.000000 3 C -0.001143 0.001690 0.000086 4 H -0.002512 0.000411 -0.000060 5 C 0.000070 -0.000064 0.000000 6 H 0.000000 0.000001 0.000000 7 C -0.006821 -0.009370 0.004090 8 H -0.000181 0.000030 -0.000022 9 O -0.041713 -0.034611 -0.020120 10 O -0.000001 0.000000 0.000000 11 C 0.000676 -0.007145 0.000072 12 C -0.000007 0.000217 0.000000 13 O -0.000005 -0.000924 0.000000 14 O 0.000000 -0.000001 0.000000 15 O 0.000187 0.010031 -0.000030 16 C -0.000981 0.000736 0.000081 17 H -0.000001 0.000221 -0.000002 18 C 0.000042 -0.000053 -0.000001 19 H 0.000000 0.000000 0.000000 20 C 0.000001 -0.000004 0.000000 21 H 0.000008 0.000014 0.000000 22 H 0.000108 0.000008 0.000000 23 H 0.000000 0.000000 0.000000 24 C 0.342432 0.335659 0.384322 25 H 0.597720 -0.043142 -0.030923 26 H -0.043142 0.516811 -0.025841 27 H -0.030923 -0.025841 0.452387 Mulliken atomic charges: 1 1 C -0.278555 2 H 0.285263 3 C -0.278555 4 H 0.285263 5 C 0.151759 6 H 0.281412 7 C 0.151759 8 H 0.281412 9 O -0.625346 10 O -0.625346 11 C 0.785092 12 C 0.785092 13 O -0.622119 14 O -0.569386 15 O -0.569386 16 C -0.364519 17 H 0.278424 18 C -0.364519 19 H 0.278424 20 C -0.312707 21 H 0.254680 22 H 0.189000 23 H 0.235942 24 C -0.312707 25 H 0.189000 26 H 0.254680 27 H 0.235942 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006708 3 C 0.006708 5 C 0.433171 7 C 0.433171 9 O -0.625346 10 O -0.625346 11 C 0.785092 12 C 0.785092 13 O -0.622119 14 O -0.569386 15 O -0.569386 16 C -0.086094 18 C -0.086094 20 C 0.366914 24 C 0.366914 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.529558 2 H 0.671156 3 C -0.529558 4 H 0.671156 5 C -0.376111 6 H 0.707259 7 C -0.376111 8 H 0.707259 9 O -0.545886 10 O -0.545886 11 C -0.000391 12 C -0.000391 13 O -0.501521 14 O 0.113353 15 O 0.113353 16 C -0.662424 17 H 0.614033 18 C -0.662424 19 H 0.614033 20 C -0.949217 21 H 0.178125 22 H 0.259388 23 H 0.771033 24 C -0.949217 25 H 0.259388 26 H 0.178125 27 H 0.771033 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.141598 2 H 0.000000 3 C 0.141598 4 H 0.000000 5 C 0.331148 6 H 0.000000 7 C 0.331148 8 H 0.000000 9 O -0.545886 10 O -0.545886 11 C -0.000391 12 C -0.000391 13 O -0.501521 14 O 0.113353 15 O 0.113353 16 C -0.048391 17 H 0.000000 18 C -0.048391 19 H 0.000000 20 C 0.259330 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.259330 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2933.6386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1918 Y= 1.5132 Z= 0.0000 Tot= 5.4079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.9981 YY= -77.0239 ZZ= -113.4207 XY= 6.8288 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1495 YY= 18.1237 ZZ= -18.2731 XY= 6.8288 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6057 YYY= 4.9901 ZZZ= 0.0000 XYY= -4.1397 XXY= 11.3273 XXZ= 0.0000 XZZ= -18.0717 YZZ= -19.9258 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1478.7956 YYYY= -401.1296 ZZZZ= -2048.2306 XXXY= 41.1365 XXXZ= 0.0000 YYYX= -1.7652 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -291.6999 XXZZ= -646.1889 YYZZ= -313.5875 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.5898 N-N= 1.047161426752D+03 E-N=-3.865276555671D+03 KE= 7.528994343071D+02 Symmetry A' KE= 4.137974665994D+02 Symmetry A" KE= 3.391019677077D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.897 5.642 78.683 0.000 0.000 137.888 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.126297105 -0.014998282 0.011985519 2 1 -0.001825018 0.000663985 0.000580906 3 6 -0.126524668 -0.012572941 0.012368883 4 1 0.001839174 0.000628834 0.000575350 5 6 -0.034722008 0.006659077 -0.031014014 6 1 -0.000080133 0.022246220 -0.014271619 7 6 0.034749161 0.005992634 -0.031119356 8 1 0.000463621 0.022241004 -0.014272444 9 8 -0.007020366 0.033452003 0.002907627 10 8 0.007669614 0.033311081 0.002885352 11 6 0.111400029 -0.004269446 -0.024433629 12 6 -0.111535014 -0.002130811 -0.024095583 13 8 0.000507765 0.043006234 0.062784043 14 8 0.105897705 -0.001584344 0.015988103 15 8 -0.105859641 0.000447063 0.016309200 16 6 0.057303152 -0.031772394 0.013374159 17 1 0.031652437 -0.005449079 0.008385823 18 6 -0.057861320 -0.030667611 0.013548788 19 1 -0.031725574 -0.004841088 0.008481926 20 6 -0.004144213 -0.012553194 -0.016677088 21 1 -0.005118916 -0.008739407 0.003943091 22 1 0.001082194 -0.009205035 -0.004454682 23 1 -0.007932129 0.000468137 0.001728122 24 6 0.003852035 -0.012629902 -0.016689214 25 1 -0.001272091 -0.009182450 -0.004451112 26 1 0.004962248 -0.008836116 0.003927805 27 1 0.007944854 0.000315827 0.001704047 ------------------------------------------------------------------- Cartesian Forces: Max 0.126524668 RMS 0.036555758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081698690 RMS 0.015935003 Search for a saddle point. Step number 1 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03797 -0.01448 -0.00872 -0.00344 0.00019 Eigenvalues --- 0.00038 0.00516 0.00550 0.00883 0.00921 Eigenvalues --- 0.01167 0.01356 0.01713 0.01764 0.02063 Eigenvalues --- 0.02177 0.02406 0.02486 0.02894 0.03359 Eigenvalues --- 0.03806 0.03851 0.03957 0.04048 0.04361 Eigenvalues --- 0.04376 0.04589 0.04897 0.05058 0.05177 Eigenvalues --- 0.05339 0.05965 0.07032 0.07866 0.08529 Eigenvalues --- 0.08940 0.10230 0.11080 0.11294 0.11522 Eigenvalues --- 0.12016 0.12723 0.13974 0.14526 0.14878 Eigenvalues --- 0.16219 0.17104 0.17665 0.18220 0.18697 Eigenvalues --- 0.21859 0.23209 0.24021 0.30357 0.30531 Eigenvalues --- 0.33821 0.35318 0.36869 0.37155 0.39577 Eigenvalues --- 0.40035 0.40125 0.40159 0.40315 0.40538 Eigenvalues --- 0.40667 0.40774 0.41011 0.41222 0.42313 Eigenvalues --- 0.44765 0.48583 0.49013 0.51549 0.54814 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D7 1 0.56378 0.56378 -0.12825 0.12825 0.10215 D16 D33 D18 D114 D105 1 -0.10215 0.09667 -0.09667 0.09061 -0.09061 RFO step: Lambda0=5.250112134D-02 Lambda=-1.27079510D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.02691773 RMS(Int)= 0.00282306 Iteration 2 RMS(Cart)= 0.00185593 RMS(Int)= 0.00174668 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00174666 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00174666 ClnCor: largest displacement from symmetrization is 1.59D-01 for atom 15. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00040 0.00000 0.00146 0.00146 2.02347 R2 2.64977 -0.07251 0.00000 -0.03511 -0.03449 2.61527 R3 2.64921 0.04591 0.00000 0.01320 0.01353 2.66274 R4 2.02201 0.00040 0.00000 0.00200 0.00200 2.02400 R5 2.64921 0.04591 0.00000 0.00951 0.00997 2.65918 R6 2.02201 0.00428 0.00000 0.00055 0.00055 2.02256 R7 2.70231 -0.00224 0.00000 -0.01610 -0.01588 2.68643 R8 4.36469 -0.05042 0.00000 0.05708 0.05685 4.42154 R9 2.02201 0.00428 0.00000 0.00015 0.00015 2.02216 R10 2.70231 -0.00224 0.00000 -0.02356 -0.02410 2.67821 R11 4.36469 -0.05042 0.00000 0.13089 0.12862 4.49331 R12 2.70231 0.02606 0.00000 0.01813 0.01701 2.71932 R13 2.70231 0.02606 0.00000 0.01488 0.01511 2.71741 R14 2.72809 -0.02056 0.00000 -0.02241 -0.02230 2.70579 R15 2.37803 -0.07922 0.00000 -0.04384 -0.05280 2.32523 R16 2.90093 -0.02301 0.00000 -0.02070 -0.02342 2.87751 R17 4.05364 0.00243 0.00000 0.02171 0.02288 4.07651 R18 2.72809 -0.02056 0.00000 -0.02286 -0.02260 2.70549 R19 2.37803 -0.07922 0.00000 -0.04433 -0.04420 2.33383 R20 2.90093 -0.02301 0.00000 -0.02595 -0.02593 2.87500 R21 4.05364 0.00243 0.00000 0.01669 0.01694 4.07057 R22 4.04058 -0.01021 0.00000 -0.00353 -0.00331 4.03727 R23 4.04058 -0.01021 0.00000 -0.01608 -0.01221 4.02836 R24 2.02201 0.00516 0.00000 0.00271 0.00271 2.02472 R25 2.61345 0.08170 0.00000 0.02332 0.02248 2.63593 R26 5.12108 0.00004 0.00000 -0.05923 -0.05593 5.06514 R27 2.02201 0.00516 0.00000 0.00272 0.00272 2.02473 R28 5.12108 0.00004 0.00000 0.04234 0.04179 5.16287 R29 2.02201 -0.00662 0.00000 -0.00218 -0.00204 2.01997 R30 2.02201 0.00551 0.00000 0.00384 0.00384 2.02585 R31 2.02201 0.00598 0.00000 0.00349 0.00349 2.02549 R32 2.02201 0.00551 0.00000 0.00392 0.00392 2.02593 R33 2.02201 -0.00662 0.00000 -0.00492 -0.00297 2.01904 R34 2.02201 0.00598 0.00000 0.00282 0.00282 2.02483 A1 2.01452 -0.00498 0.00000 -0.00943 -0.00930 2.00522 A2 2.01868 -0.00855 0.00000 -0.01325 -0.01312 2.00556 A3 2.24821 0.01352 0.00000 0.02206 0.02175 2.26996 A4 2.01452 -0.00498 0.00000 -0.00689 -0.00684 2.00767 A5 2.24821 0.01352 0.00000 0.01880 0.01863 2.26684 A6 2.01868 -0.00855 0.00000 -0.01258 -0.01253 2.00614 A7 1.96405 0.00922 0.00000 0.02985 0.02901 1.99306 A8 1.83777 0.01285 0.00000 0.02161 0.02187 1.85964 A9 1.94196 -0.00851 0.00000 -0.01102 -0.01117 1.93079 A10 1.91764 0.00315 0.00000 0.01232 0.01133 1.92897 A11 1.86383 -0.01506 0.00000 -0.04076 -0.04042 1.82341 A12 1.94001 -0.00109 0.00000 -0.01065 -0.01085 1.92916 A13 1.96405 0.00922 0.00000 0.03786 0.03665 2.00070 A14 1.83777 0.01285 0.00000 0.02843 0.02904 1.86681 A15 1.94196 -0.00851 0.00000 -0.02884 -0.02882 1.91314 A16 1.91764 0.00315 0.00000 0.01524 0.01379 1.93143 A17 1.86383 -0.01506 0.00000 -0.04216 -0.04164 1.82218 A18 1.94001 -0.00109 0.00000 -0.00893 -0.00984 1.93017 A19 1.91063 0.01089 0.00000 0.00835 0.00759 1.91823 A20 1.91063 0.01089 0.00000 0.01723 0.01733 1.92797 A21 2.16105 -0.00080 0.00000 -0.01023 -0.00981 2.15125 A22 1.96114 -0.02172 0.00000 -0.01955 -0.01884 1.94230 A23 1.84977 0.00370 0.00000 0.06212 0.05903 1.90880 A24 2.16099 0.02252 0.00000 0.02975 0.02851 2.18950 A25 2.16105 -0.00080 0.00000 -0.00440 -0.00434 2.15671 A26 1.96114 -0.02172 0.00000 -0.02141 -0.02163 1.93951 A27 1.84977 0.00370 0.00000 0.00044 0.00062 1.85038 A28 2.16099 0.02252 0.00000 0.02579 0.02589 2.18689 A29 1.77084 0.04979 0.00000 0.03682 0.03635 1.80719 A30 1.96858 0.00571 0.00000 0.01153 0.01110 1.97968 A31 1.87399 -0.00813 0.00000 -0.02658 -0.02759 1.84640 A32 1.96556 -0.00026 0.00000 -0.00950 -0.00878 1.95678 A33 1.06359 0.00580 0.00000 -0.01727 -0.01614 1.04745 A34 1.94050 -0.00807 0.00000 0.00040 0.00085 1.94136 A35 1.85210 -0.00265 0.00000 -0.00035 -0.00004 1.85206 A36 1.86119 0.01389 0.00000 0.02603 0.02598 1.88717 A37 2.30680 -0.01021 0.00000 -0.05694 -0.05659 2.25022 A38 2.10875 -0.00415 0.00000 0.03606 0.03465 2.14340 A39 1.96858 0.00571 0.00000 -0.01333 -0.01299 1.95559 A40 1.96556 -0.00026 0.00000 0.00152 0.00120 1.96677 A41 1.87399 -0.00813 0.00000 -0.02090 -0.02110 1.85289 A42 1.06359 0.00580 0.00000 -0.00625 -0.00600 1.05760 A43 1.85210 -0.00265 0.00000 0.00687 0.00657 1.85867 A44 1.94050 -0.00807 0.00000 0.00231 0.00194 1.94244 A45 1.86119 0.01389 0.00000 0.02635 0.02663 1.88782 A46 2.10875 -0.00415 0.00000 0.00037 0.00005 2.10880 A47 2.30680 -0.01021 0.00000 -0.02476 -0.02488 2.28192 A48 1.91063 -0.02080 0.00000 -0.01271 -0.01260 1.89803 A49 1.91063 0.00856 0.00000 0.00787 0.00779 1.91842 A50 1.91063 0.00522 0.00000 -0.00179 -0.00174 1.90889 A51 1.91063 0.00183 0.00000 0.00248 0.00244 1.91308 A52 1.91063 0.00829 0.00000 0.00718 0.00716 1.91779 A53 1.91063 -0.00309 0.00000 -0.00303 -0.00304 1.90759 A54 2.63820 -0.00140 0.00000 -0.00411 -0.00399 2.63421 A55 1.04410 -0.01507 0.00000 -0.01478 -0.01484 1.02927 A56 2.53635 0.01827 0.00000 0.01441 0.01446 2.55081 A57 2.04542 0.00468 0.00000 0.00857 0.00856 2.05398 A58 1.91063 0.00856 0.00000 0.00729 0.00466 1.91529 A59 1.91063 -0.02080 0.00000 -0.03682 -0.03110 1.87954 A60 1.91063 0.00522 0.00000 0.00439 0.00352 1.91415 A61 1.91063 0.00183 0.00000 0.00735 0.00626 1.91689 A62 1.91063 -0.00309 0.00000 0.00132 0.00170 1.91233 A63 1.91063 0.00829 0.00000 0.01646 0.01476 1.92540 A64 2.63820 -0.00140 0.00000 0.08254 0.07317 2.71137 A65 1.04410 -0.01507 0.00000 0.00641 0.00221 1.04631 A66 2.53635 0.01827 0.00000 0.10776 0.09744 2.63379 A67 2.04542 0.00468 0.00000 0.06962 0.06407 2.10949 D1 0.00000 0.00000 0.00000 0.00351 0.00357 0.00357 D2 3.07406 -0.00063 0.00000 -0.01001 -0.01002 3.06403 D3 -3.07406 0.00063 0.00000 0.01603 0.01599 -3.05807 D4 0.00000 0.00000 0.00000 0.00251 0.00240 0.00240 D5 1.68677 0.01118 0.00000 0.06177 0.06229 1.74906 D6 -0.40186 -0.00586 0.00000 0.01668 0.01629 -0.38557 D7 -2.50543 -0.00777 0.00000 0.02229 0.02221 -2.48322 D8 -1.52249 0.01066 0.00000 0.04936 0.04999 -1.47250 D9 2.67206 -0.00638 0.00000 0.00426 0.00399 2.67605 D10 0.56849 -0.00829 0.00000 0.00987 0.00992 0.57840 D11 1.52249 -0.01066 0.00000 -0.06014 -0.06100 1.46149 D12 -2.67206 0.00638 0.00000 -0.00276 -0.00165 -2.67371 D13 -0.56849 0.00829 0.00000 -0.01186 -0.01196 -0.58045 D14 -1.68677 -0.01118 0.00000 -0.07350 -0.07440 -1.76117 D15 0.40186 0.00586 0.00000 -0.01611 -0.01505 0.38681 D16 2.50543 0.00777 0.00000 -0.02522 -0.02536 2.48007 D17 -1.04243 0.01121 0.00000 0.01429 0.01446 -1.02797 D18 3.12161 -0.00908 0.00000 -0.04076 -0.04094 3.08067 D19 1.06242 0.00822 0.00000 0.00841 0.00830 1.07072 D20 1.62412 0.01271 0.00000 0.01662 0.01668 1.64080 D21 -0.47174 0.01222 0.00000 0.01621 0.01664 -0.45510 D22 -2.51531 0.00051 0.00000 -0.00371 -0.00323 -2.51854 D23 1.51439 0.00872 0.00000 0.01468 0.01492 1.52931 D24 -2.50958 0.00891 0.00000 0.01978 0.01964 -2.48994 D25 1.67774 0.00841 0.00000 0.01937 0.01960 1.69734 D26 -0.36582 -0.00330 0.00000 -0.00055 -0.00027 -0.36609 D27 -2.61931 0.00492 0.00000 0.01784 0.01788 -2.60143 D28 -0.41810 0.00279 0.00000 0.00343 0.00336 -0.41474 D29 -2.51396 0.00229 0.00000 0.00302 0.00333 -2.51063 D30 1.72566 -0.00942 0.00000 -0.01690 -0.01654 1.70912 D31 -0.52783 -0.00121 0.00000 0.00149 0.00161 -0.52622 D32 1.04243 -0.01121 0.00000 0.00039 -0.00048 1.04195 D33 -3.12161 0.00908 0.00000 0.07061 0.07076 -3.05084 D34 -1.06242 -0.00822 0.00000 0.02261 0.02208 -1.04034 D35 -1.62412 -0.01271 0.00000 0.01411 0.01376 -1.61036 D36 2.51531 -0.00051 0.00000 0.02485 0.02495 2.54026 D37 0.47174 -0.01222 0.00000 0.01510 0.01530 0.48705 D38 -1.51439 -0.00872 0.00000 -0.02724 -0.02580 -1.54019 D39 2.50958 -0.00891 0.00000 0.01293 0.01207 2.52165 D40 0.36582 0.00330 0.00000 0.02366 0.02326 0.38908 D41 -1.67774 -0.00841 0.00000 0.01392 0.01361 -1.66413 D42 2.61931 -0.00492 0.00000 -0.02842 -0.02749 2.59182 D43 0.41810 -0.00279 0.00000 0.02561 0.02563 0.44373 D44 -1.72566 0.00942 0.00000 0.03635 0.03682 -1.68884 D45 2.51396 -0.00229 0.00000 0.02660 0.02717 2.54113 D46 0.52783 0.00121 0.00000 -0.01573 -0.01393 0.51390 D47 -1.04720 0.00167 0.00000 -0.00578 -0.00583 -1.05303 D48 1.04720 -0.00359 0.00000 -0.01486 -0.01421 1.03299 D49 3.14159 -0.00298 0.00000 -0.01455 -0.01298 3.12862 D50 -1.04720 0.00359 0.00000 -0.00839 -0.00832 -1.05552 D51 1.04720 -0.00167 0.00000 -0.00831 -0.00833 1.03887 D52 3.14159 0.00298 0.00000 -0.00830 -0.00835 3.13324 D53 -2.92752 0.00602 0.00000 0.00849 0.00752 -2.92000 D54 0.21250 -0.00164 0.00000 -0.00742 -0.00773 0.20477 D55 1.96812 -0.00185 0.00000 -0.01741 -0.01798 1.95013 D56 2.02053 0.00686 0.00000 0.00236 0.00340 2.02393 D57 -2.15650 -0.00543 0.00000 -0.02360 -0.02387 -2.18037 D58 -0.13941 0.00545 0.00000 0.00727 0.00747 -0.13194 D59 -1.12263 -0.00083 0.00000 -0.01359 -0.01230 -1.13493 D60 0.98353 -0.01312 0.00000 -0.03955 -0.03957 0.94396 D61 3.00062 -0.00224 0.00000 -0.00868 -0.00823 2.99238 D62 -2.22966 0.01406 0.00000 0.12970 0.13202 -2.09765 D63 2.92752 -0.00602 0.00000 -0.00329 -0.00253 2.92499 D64 -0.21250 0.00164 0.00000 0.00830 0.00864 -0.20386 D65 -1.96812 0.00185 0.00000 -0.00618 -0.00552 -1.97363 D66 -2.02053 -0.00686 0.00000 -0.00734 -0.00688 -2.02741 D67 0.13941 -0.00545 0.00000 -0.00901 -0.00898 0.13043 D68 2.15650 0.00543 0.00000 0.02731 0.02763 2.18413 D69 1.12263 0.00083 0.00000 0.00429 0.00455 1.12718 D70 -3.00062 0.00224 0.00000 0.00262 0.00246 -2.99816 D71 -0.98353 0.01312 0.00000 0.03894 0.03906 -0.94446 D72 2.22966 -0.01406 0.00000 -0.01383 -0.01418 2.21548 D73 0.00000 0.00000 0.00000 -0.01825 -0.01850 -0.01850 D74 -2.16182 -0.00514 0.00000 -0.00730 -0.00755 -2.16938 D75 2.05115 -0.00135 0.00000 -0.02636 -0.02682 2.02433 D76 -1.19806 -0.00586 0.00000 -0.01166 -0.01198 -1.21005 D77 2.16182 0.00514 0.00000 -0.01003 -0.01016 2.15166 D78 0.00000 0.00000 0.00000 0.00092 0.00079 0.00079 D79 -2.07021 0.00379 0.00000 -0.01814 -0.01848 -2.08870 D80 0.96376 -0.00071 0.00000 -0.00344 -0.00365 0.96012 D81 -2.05115 0.00135 0.00000 0.00307 0.00391 -2.04724 D82 2.07021 -0.00379 0.00000 0.01402 0.01485 2.08507 D83 0.00000 0.00000 0.00000 -0.00504 -0.00442 -0.00442 D84 3.03398 -0.00451 0.00000 0.00966 0.01042 3.04440 D85 1.19806 0.00586 0.00000 -0.03551 -0.03543 1.16263 D86 -0.96376 0.00071 0.00000 -0.02456 -0.02449 -0.98825 D87 -3.03398 0.00451 0.00000 -0.04362 -0.04375 -3.07773 D88 0.00000 0.00000 0.00000 -0.02892 -0.02892 -0.02892 D89 -2.44813 -0.01801 0.00000 -0.08320 -0.08013 -2.52826 D90 0.00267 0.00029 0.00000 0.02233 0.01952 0.02220 D91 -0.91982 -0.01854 0.00000 -0.10460 -0.09987 -1.01969 D92 1.53098 -0.00023 0.00000 0.00094 -0.00022 1.53076 D93 2.08247 -0.02251 0.00000 -0.04620 -0.04401 2.03846 D94 -1.74992 -0.00420 0.00000 0.05934 0.05564 -1.69428 D95 2.44813 0.01801 0.00000 0.01168 0.01198 2.46011 D96 -0.00267 -0.00029 0.00000 -0.00104 -0.00089 -0.00356 D97 -2.08247 0.02251 0.00000 0.01026 0.01045 -2.07202 D98 1.74992 0.00420 0.00000 -0.00246 -0.00243 1.74749 D99 0.91982 0.01854 0.00000 0.03359 0.03329 0.95312 D100 -1.53098 0.00023 0.00000 0.02086 0.02042 -1.51056 D101 0.37871 -0.01159 0.00000 -0.00590 -0.00605 0.37266 D102 -0.79152 0.00892 0.00000 0.00554 0.00563 -0.78589 D103 0.52591 -0.00845 0.00000 -0.00664 -0.00687 0.51904 D104 -1.71568 -0.01045 0.00000 -0.00928 -0.00936 -1.72504 D105 -2.88592 0.01005 0.00000 0.00216 0.00232 -2.88359 D106 -1.56848 -0.00731 0.00000 -0.01002 -0.01018 -1.57866 D107 2.47311 -0.01285 0.00000 -0.01147 -0.01155 2.46155 D108 1.30287 0.00765 0.00000 -0.00004 0.00013 1.30300 D109 2.62031 -0.00972 0.00000 -0.01222 -0.01237 2.60793 D110 -0.37871 0.01159 0.00000 -0.07006 -0.07368 -0.45239 D111 0.79152 -0.00892 0.00000 0.11631 0.12199 0.91351 D112 -0.52591 0.00845 0.00000 -0.00654 -0.00530 -0.53121 D113 1.71568 0.01045 0.00000 -0.07918 -0.08307 1.63261 D114 2.88592 -0.01005 0.00000 0.10720 0.11260 2.99851 D115 1.56848 0.00731 0.00000 -0.01565 -0.01469 1.55379 D116 -2.47311 0.01285 0.00000 -0.06297 -0.06778 -2.54089 D117 -1.30287 -0.00765 0.00000 0.12340 0.12789 -1.17499 D118 -2.62031 0.00972 0.00000 0.00055 0.00060 -2.61971 Item Value Threshold Converged? Maximum Force 0.081699 0.000450 NO RMS Force 0.015935 0.000300 NO Maximum Displacement 0.119801 0.001800 NO RMS Displacement 0.027999 0.001200 NO Predicted change in Energy=-2.546466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693402 -0.377357 1.277471 2 1 0 -1.160628 -1.296800 1.565359 3 6 0 0.690335 -0.398997 1.287584 4 1 0 1.126849 -1.332795 1.578514 5 6 0 -1.581518 0.636408 0.866400 6 1 0 -1.784481 1.372415 1.616480 7 6 0 1.611079 0.588721 0.891616 8 1 0 1.821739 1.326690 1.637334 9 8 0 2.797125 -0.083309 0.503985 10 8 0 -2.781549 -0.013494 0.468282 11 6 0 1.116701 1.274056 -2.292298 12 6 0 -1.132232 1.314124 -2.264161 13 8 0 -0.025793 0.807610 -3.018456 14 8 0 -2.295959 1.318112 -2.677649 15 8 0 2.261919 1.238777 -2.740914 16 6 0 0.718178 1.827622 -0.930903 17 1 0 1.070639 2.831154 -0.801797 18 6 0 -0.676401 1.852179 -0.916079 19 1 0 -0.991128 2.866652 -0.775453 20 6 0 -2.519948 -0.944151 -0.596268 21 1 0 -2.121945 -0.408211 -1.431107 22 1 0 -1.812463 -1.681166 -0.271417 23 1 0 -3.433533 -1.429515 -0.876691 24 6 0 2.516972 -0.984337 -0.582473 25 1 0 1.792595 -1.711283 -0.272364 26 1 0 2.126548 -0.405908 -1.391503 27 1 0 3.418407 -1.480691 -0.881040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070773 0.000000 3 C 1.383944 2.075879 0.000000 4 H 2.077692 2.287798 1.071057 0.000000 5 C 1.409059 2.098329 2.531951 3.423465 0.000000 6 H 2.089756 2.741626 3.061174 3.974348 1.070290 7 C 2.528404 3.419281 1.407177 2.097268 3.193052 8 H 3.059283 3.972706 2.092939 2.749399 3.557103 9 O 3.587273 4.273509 2.269856 2.346412 4.452173 10 O 2.268819 2.340478 3.588014 4.271855 1.421599 11 C 4.329768 5.164983 3.974475 4.666794 4.202898 12 C 3.949283 4.634971 4.344126 5.184186 3.234435 13 O 4.506090 5.169889 4.528877 5.200198 4.188281 14 O 4.591925 5.111737 5.252570 6.071066 3.679052 15 O 5.243399 6.056977 4.623957 5.153526 5.305428 16 C 3.425114 4.418512 3.143294 4.056159 3.152442 17 H 4.210670 5.255662 3.865750 4.796615 3.825405 18 C 3.127744 4.038326 3.433932 4.429307 2.339779 19 H 3.850549 4.779379 4.212826 5.259500 2.831648 20 C 2.677391 2.577740 3.761916 4.263783 2.349088 21 H 3.062366 3.269943 3.911558 4.524084 2.581051 22 H 2.313281 1.986548 3.215345 3.490439 2.592125 23 H 3.640847 3.338760 4.769942 5.180200 3.276639 24 C 3.759564 4.270312 2.678869 2.593016 4.639360 25 H 3.218933 3.502934 2.317435 2.003052 4.265333 26 H 3.882829 4.510238 3.039780 3.267954 4.464784 27 H 4.773206 5.194829 3.649023 3.364895 5.703937 6 7 8 9 10 6 H 0.000000 7 C 3.559414 0.000000 8 H 3.606570 1.070080 0.000000 9 O 4.934358 1.417246 2.055226 0.000000 10 O 2.057485 4.453881 4.934879 5.579224 0.000000 11 C 4.868786 3.294146 3.992725 3.533477 4.947215 12 C 3.935505 4.243924 4.893645 5.005527 3.456741 13 O 4.989451 4.244517 5.035792 4.601108 4.519485 14 O 4.324824 5.341967 5.964443 6.166545 3.450486 15 O 5.947949 3.747191 4.401198 3.544535 6.107674 16 C 3.599955 2.377756 2.839827 3.167425 4.194701 17 H 4.015930 2.861508 2.962588 3.630416 4.954238 18 C 2.805685 3.177522 3.610645 4.222331 3.135098 19 H 2.929761 3.839214 4.013134 4.968912 3.612163 20 C 3.286890 4.650686 5.384788 5.497533 1.437993 21 H 3.545743 4.508257 5.289410 5.295979 2.049038 22 H 3.590166 4.269154 5.089003 4.939908 2.065772 23 H 4.097082 5.713869 6.444755 6.522242 2.058920 24 C 5.375144 2.338395 3.278984 1.439002 5.488255 25 H 5.086491 2.584147 3.588463 2.064484 4.934960 26 H 5.244668 2.543153 3.502664 2.036325 5.263288 27 H 6.438001 3.269741 4.095478 2.063240 6.512510 11 12 13 14 15 11 C 0.000000 12 C 2.249466 0.000000 13 O 1.431842 1.431686 0.000000 14 O 3.434630 1.235010 2.351683 0.000000 15 O 1.230457 3.428298 2.344475 4.559007 0.000000 16 C 1.522712 2.337793 2.439631 3.520759 2.450717 17 H 2.155984 3.048364 3.195382 4.140301 2.777587 18 C 2.333113 1.521384 2.436063 2.451800 3.512835 19 H 3.046329 2.155575 3.194149 2.778292 4.134649 20 C 4.584995 3.131682 3.893132 3.082232 5.677229 21 H 3.749734 2.154054 2.896852 2.136431 4.862759 22 H 4.625722 3.661353 4.114902 3.875486 5.587940 23 H 5.478857 3.840393 4.604843 3.476633 6.559976 24 C 3.159841 4.629005 3.951043 5.731958 3.109044 25 H 3.667317 4.655637 4.146370 5.628401 3.875159 26 H 2.157198 3.786778 2.958408 4.917823 2.131719 27 H 3.857218 5.516550 4.654824 6.611738 3.491719 16 17 18 19 20 16 C 0.000000 17 H 1.071435 0.000000 18 C 1.394874 2.005891 0.000000 19 H 2.006358 2.062240 1.071440 0.000000 20 C 4.275532 5.214162 3.364581 4.109941 0.000000 21 H 3.649035 4.591526 2.732071 3.526096 1.068922 22 H 4.376147 5.380949 3.767062 4.648795 1.072033 23 H 5.277176 6.200522 4.286356 4.942938 1.071845 24 C 3.356215 4.086313 4.284244 5.212880 5.037099 25 H 3.756580 4.629822 4.382758 5.381421 4.392201 26 H 2.680358 3.455614 3.630634 4.561696 4.744684 27 H 4.270674 4.910224 5.279838 6.193103 5.969341 21 22 23 24 25 21 H 0.000000 22 H 1.749593 0.000000 23 H 1.752342 1.748586 0.000000 24 C 4.750964 4.396173 5.974384 0.000000 25 H 4.285359 3.605184 5.268493 1.072073 0.000000 26 H 4.248678 4.289136 5.676910 1.068429 1.751571 27 H 5.669946 5.270088 6.852133 1.071491 1.751264 26 27 26 H 0.000000 27 H 1.756311 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(O1),X(C10H12O4)] New FWG=C01 [X(C10H12O5)] 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 0.615842 2.186670 0.058679 2 1 0 1.051356 2.852726 -0.657738 3 6 0 -0.767745 2.155214 0.058940 4 1 0 -1.235778 2.797591 -0.659016 5 6 0 1.540530 1.417939 0.793151 6 1 0 1.741192 1.793496 1.775094 7 6 0 -1.651712 1.346119 0.796581 8 1 0 -1.864209 1.702023 1.783114 9 8 0 -2.843214 1.236413 0.037058 10 8 0 2.734265 1.375188 0.022363 11 6 0 -1.051691 -1.809101 0.064489 12 6 0 1.195880 -1.719680 0.087365 13 8 0 0.098336 -2.228523 -0.678272 14 8 0 2.370385 -2.053976 -0.097116 15 8 0 -2.184512 -2.241648 -0.144426 16 6 0 -0.677253 -0.795802 1.137649 17 1 0 -1.007546 -1.115630 2.105424 18 6 0 0.716547 -0.742605 1.150461 19 1 0 1.052925 -1.032631 2.125509 20 6 0 2.478808 0.794990 -1.268349 21 1 0 2.117936 -0.201840 -1.131620 22 1 0 1.744055 1.375186 -1.790617 23 1 0 3.387209 0.778994 -1.837037 24 6 0 -2.555940 0.643335 -1.242183 25 1 0 -1.859182 1.257416 -1.777696 26 1 0 -2.128583 -0.319725 -1.064920 27 1 0 -3.461045 0.550283 -1.808063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7267270 0.5896819 0.3874893 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1045.2312572995 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.460619476 A.U. after 18 cycles Convg = 0.9720D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.095800744 -0.009156805 0.009652171 2 1 -0.002221897 0.000520529 -0.000269103 3 6 -0.096224010 -0.006426326 0.007703819 4 1 0.002239558 0.000387169 -0.000443321 5 6 -0.026004745 0.003305013 -0.028115500 6 1 0.000933419 0.018718696 -0.013901476 7 6 0.027278610 0.001715843 -0.024464339 8 1 -0.000954971 0.019087603 -0.014371067 9 8 -0.006824637 0.026479559 0.002863521 10 8 0.007135807 0.026393086 0.002380351 11 6 0.073117601 -0.004351462 -0.016412225 12 6 -0.079118133 -0.001675854 -0.016305099 13 8 0.000009756 0.033393865 0.048823794 14 8 0.075489301 -0.001143390 0.008719585 15 8 -0.068388647 0.000603568 0.009042378 16 6 0.038220353 -0.024268233 0.013082306 17 1 0.026709364 -0.006525863 0.009128932 18 6 -0.040359662 -0.024117214 0.016351091 19 1 -0.026830818 -0.005720143 0.009986443 20 6 -0.003801208 -0.009343995 -0.011969271 21 1 -0.004942721 -0.009032981 0.002448939 22 1 0.000387124 -0.007161107 -0.003453594 23 1 -0.006679265 0.001867849 0.002141248 24 6 0.003410669 -0.008044125 -0.011835462 25 1 -0.000494061 -0.007153272 -0.003933940 26 1 0.005310961 -0.010049484 0.000919162 27 1 0.006801506 0.001697475 0.002230656 ------------------------------------------------------------------- Cartesian Forces: Max 0.096224010 RMS 0.026690181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060470705 RMS 0.012066260 Search for a saddle point. Step number 2 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03866 -0.01348 -0.00721 -0.00336 0.00017 Eigenvalues --- 0.00031 0.00516 0.00542 0.00883 0.00920 Eigenvalues --- 0.01166 0.01360 0.01712 0.01755 0.02058 Eigenvalues --- 0.02177 0.02406 0.02476 0.02893 0.03356 Eigenvalues --- 0.03802 0.03848 0.03956 0.04047 0.04357 Eigenvalues --- 0.04374 0.04579 0.04896 0.05054 0.05175 Eigenvalues --- 0.05311 0.05963 0.07028 0.07859 0.08495 Eigenvalues --- 0.08938 0.10198 0.11077 0.11289 0.11516 Eigenvalues --- 0.12011 0.12718 0.13971 0.14521 0.14869 Eigenvalues --- 0.16216 0.17097 0.17660 0.18205 0.18686 Eigenvalues --- 0.21845 0.23202 0.24010 0.30352 0.30524 Eigenvalues --- 0.33818 0.35333 0.36864 0.37151 0.39564 Eigenvalues --- 0.40035 0.40124 0.40159 0.40316 0.40538 Eigenvalues --- 0.40667 0.40775 0.41006 0.41221 0.42299 Eigenvalues --- 0.44773 0.48885 0.49572 0.51540 0.54804 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D16 1 -0.56457 -0.55640 0.13573 -0.13481 0.10440 D7 D18 D33 D114 D105 1 -0.10360 0.10028 -0.09946 -0.09432 0.08942 RFO step: Lambda0=4.292657480D-02 Lambda=-9.36947644D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.03223850 RMS(Int)= 0.00273109 Iteration 2 RMS(Cart)= 0.00193173 RMS(Int)= 0.00166840 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00166838 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00166838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02347 0.00045 0.00000 0.00220 0.00220 2.02567 R2 2.61527 -0.05327 0.00000 -0.02477 -0.02412 2.59116 R3 2.66274 0.03364 0.00000 0.00164 0.00211 2.66485 R4 2.02400 0.00045 0.00000 0.00091 0.00091 2.02491 R5 2.65918 0.03363 0.00000 0.01095 0.01134 2.67052 R6 2.02256 0.00295 0.00000 -0.00120 -0.00120 2.02135 R7 2.68643 -0.00304 0.00000 -0.03216 -0.03291 2.65353 R8 4.42154 -0.04683 0.00000 0.16065 0.15837 4.57991 R9 2.02216 0.00296 0.00000 0.00055 0.00055 2.02271 R10 2.67821 -0.00301 0.00000 -0.00788 -0.00761 2.67060 R11 4.49331 -0.04532 0.00000 -0.02248 -0.02274 4.47057 R12 2.71932 0.01878 0.00000 0.01053 0.01073 2.73005 R13 2.71741 0.01866 0.00000 0.01535 0.01424 2.73165 R14 2.70579 -0.01546 0.00000 -0.02462 -0.02444 2.68135 R15 2.32523 -0.04943 0.00000 -0.02658 -0.02674 2.29848 R16 2.87751 -0.01714 0.00000 -0.01320 -0.01346 2.86404 R17 4.07651 0.00254 0.00000 0.01272 0.01273 4.08924 R18 2.70549 -0.01639 0.00000 -0.01678 -0.01667 2.68883 R19 2.33383 -0.05456 0.00000 -0.03045 -0.03892 2.29491 R20 2.87500 -0.01677 0.00000 -0.02154 -0.02404 2.85096 R21 4.07057 0.00279 0.00000 0.02933 0.03051 4.10108 R22 4.03727 -0.00723 0.00000 -0.00734 -0.00400 4.03327 R23 4.02836 -0.00609 0.00000 -0.01525 -0.01462 4.01375 R24 2.02472 0.00377 0.00000 0.00215 0.00215 2.02687 R25 2.63593 0.06047 0.00000 0.01624 0.01539 2.65132 R26 5.06514 0.00208 0.00000 0.00589 0.00548 5.07062 R27 2.02473 0.00378 0.00000 0.00187 0.00187 2.02659 R28 5.16287 0.00146 0.00000 -0.03610 -0.03270 5.13016 R29 2.01997 -0.00505 0.00000 -0.00410 -0.00217 2.01780 R30 2.02585 0.00413 0.00000 0.00299 0.00299 2.02884 R31 2.02549 0.00429 0.00000 0.00177 0.00177 2.02727 R32 2.02593 0.00405 0.00000 0.00366 0.00366 2.02959 R33 2.01904 -0.00516 0.00000 -0.00352 -0.00335 2.01569 R34 2.02483 0.00431 0.00000 0.00272 0.00272 2.02754 A1 2.00522 -0.00276 0.00000 -0.00307 -0.00304 2.00218 A2 2.00556 -0.00728 0.00000 -0.01013 -0.01010 1.99546 A3 2.26996 0.01005 0.00000 0.01263 0.01253 2.28249 A4 2.00767 -0.00275 0.00000 -0.00831 -0.00823 1.99944 A5 2.26684 0.01007 0.00000 0.02062 0.02043 2.28728 A6 2.00614 -0.00731 0.00000 -0.01295 -0.01287 1.99327 A7 1.99306 0.00736 0.00000 0.04206 0.03980 2.03285 A8 1.85964 0.01031 0.00000 0.03611 0.03644 1.89608 A9 1.93079 -0.00670 0.00000 -0.04093 -0.04068 1.89011 A10 1.92897 0.00163 0.00000 0.01629 0.01442 1.94339 A11 1.82341 -0.01357 0.00000 -0.05006 -0.04938 1.77403 A12 1.92916 0.00046 0.00000 -0.00597 -0.00681 1.92236 A13 2.00070 0.00721 0.00000 0.02442 0.02394 2.02464 A14 1.86681 0.01063 0.00000 0.01496 0.01535 1.88215 A15 1.91314 -0.00699 0.00000 0.00066 0.00046 1.91360 A16 1.93143 0.00163 0.00000 0.00350 0.00280 1.93423 A17 1.82218 -0.01341 0.00000 -0.04170 -0.04144 1.78075 A18 1.93017 0.00016 0.00000 -0.00332 -0.00361 1.92656 A19 1.91823 0.00945 0.00000 0.01364 0.01385 1.93208 A20 1.92797 0.00917 0.00000 0.01128 0.01042 1.93839 A21 2.15125 -0.00152 0.00000 -0.00477 -0.00467 2.14657 A22 1.94230 -0.01638 0.00000 -0.01793 -0.01806 1.92425 A23 1.90880 0.00472 0.00000 0.03166 0.03185 1.94065 A24 2.18950 0.01780 0.00000 0.02243 0.02234 2.21184 A25 2.15671 -0.00161 0.00000 -0.01247 -0.01203 2.14469 A26 1.93951 -0.01647 0.00000 -0.01681 -0.01624 1.92327 A27 1.85038 0.00412 0.00000 0.05180 0.04875 1.89913 A28 2.18689 0.01801 0.00000 0.02914 0.02808 2.21497 A29 1.80719 0.03804 0.00000 0.03163 0.03114 1.83834 A30 1.97968 0.00472 0.00000 0.00494 0.00520 1.98488 A31 1.84640 -0.00817 0.00000 -0.03464 -0.03483 1.81157 A32 1.95678 0.00054 0.00000 0.00435 0.00397 1.96075 A33 1.04745 0.00476 0.00000 0.00112 0.00140 1.04886 A34 1.94136 -0.00557 0.00000 0.00070 0.00069 1.94204 A35 1.85206 -0.00231 0.00000 0.00194 0.00170 1.85376 A36 1.88717 0.01131 0.00000 0.02445 0.02473 1.91190 A37 2.25022 -0.01004 0.00000 -0.04775 -0.04801 2.20221 A38 2.14340 -0.00146 0.00000 0.02462 0.02440 2.16781 A39 1.95559 0.00428 0.00000 0.00099 0.00072 1.95631 A40 1.96677 0.00082 0.00000 -0.00846 -0.00794 1.95882 A41 1.85289 -0.00786 0.00000 -0.02620 -0.02712 1.82577 A42 1.05760 0.00450 0.00000 -0.02316 -0.02211 1.03549 A43 1.85867 -0.00214 0.00000 0.00312 0.00343 1.86209 A44 1.94244 -0.00603 0.00000 0.00375 0.00386 1.94630 A45 1.88782 0.01121 0.00000 0.02828 0.02820 1.91602 A46 2.10880 -0.00201 0.00000 0.02853 0.02691 2.13571 A47 2.28192 -0.00948 0.00000 -0.05202 -0.05160 2.23032 A48 1.89803 -0.01660 0.00000 -0.03719 -0.03164 1.86640 A49 1.91842 0.00671 0.00000 0.00649 0.00408 1.92251 A50 1.90889 0.00354 0.00000 0.00152 0.00054 1.90943 A51 1.91308 0.00182 0.00000 0.00900 0.00776 1.92084 A52 1.91779 0.00676 0.00000 0.01652 0.01499 1.93278 A53 1.90759 -0.00221 0.00000 0.00358 0.00392 1.91151 A54 2.63421 -0.00237 0.00000 0.07985 0.07090 2.70511 A55 1.02927 -0.01034 0.00000 0.00382 -0.00007 1.02920 A56 2.55081 0.01312 0.00000 0.10312 0.09345 2.64426 A57 2.05398 0.00220 0.00000 0.07060 0.06518 2.11916 A58 1.91529 0.00656 0.00000 0.00827 0.00815 1.92344 A59 1.87954 -0.01642 0.00000 -0.01750 -0.01734 1.86220 A60 1.91415 0.00370 0.00000 -0.00125 -0.00118 1.91297 A61 1.91689 0.00176 0.00000 0.00358 0.00359 1.92048 A62 1.91233 -0.00225 0.00000 -0.00173 -0.00175 1.91058 A63 1.92540 0.00656 0.00000 0.00851 0.00841 1.93380 A64 2.71137 -0.00260 0.00000 0.00371 0.00337 2.71474 A65 1.04631 -0.00963 0.00000 -0.00197 -0.00223 1.04408 A66 2.63379 0.01377 0.00000 0.03034 0.03034 2.66413 A67 2.10949 0.00197 0.00000 0.00650 0.00635 2.11584 D1 0.00357 -0.00004 0.00000 -0.01390 -0.01396 -0.01039 D2 3.06403 -0.00033 0.00000 -0.02495 -0.02492 3.03911 D3 -3.05807 0.00022 0.00000 -0.00395 -0.00393 -3.06200 D4 0.00240 -0.00007 0.00000 -0.01499 -0.01489 -0.01249 D5 1.74906 0.01025 0.00000 0.08557 0.08686 1.83592 D6 -0.38557 -0.00392 0.00000 0.01221 0.01076 -0.37481 D7 -2.48322 -0.00697 0.00000 0.02049 0.02061 -2.46261 D8 -1.47250 0.01015 0.00000 0.07587 0.07712 -1.39538 D9 2.67605 -0.00401 0.00000 0.00252 0.00102 2.67707 D10 0.57840 -0.00706 0.00000 0.01079 0.01086 0.58927 D11 1.46149 -0.01056 0.00000 -0.05492 -0.05534 1.40615 D12 -2.67371 0.00423 0.00000 -0.02310 -0.02299 -2.69670 D13 -0.58045 0.00676 0.00000 -0.01792 -0.01797 -0.59842 D14 -1.76117 -0.01068 0.00000 -0.06579 -0.06610 -1.82727 D15 0.38681 0.00411 0.00000 -0.03396 -0.03375 0.35306 D16 2.48007 0.00664 0.00000 -0.02879 -0.02873 2.45134 D17 -1.02797 0.00897 0.00000 0.00611 0.00700 -1.02097 D18 3.08067 -0.00793 0.00000 -0.07971 -0.07977 3.00090 D19 1.07072 0.00739 0.00000 -0.02473 -0.02414 1.04658 D20 1.64080 0.01062 0.00000 0.00206 0.00223 1.64303 D21 -0.45510 0.00973 0.00000 0.00332 0.00291 -0.45220 D22 -2.51854 0.00058 0.00000 -0.00991 -0.01006 -2.52860 D23 1.52931 0.00797 0.00000 0.03542 0.03376 1.56307 D24 -2.48994 0.00735 0.00000 -0.00109 -0.00001 -2.48996 D25 1.69734 0.00646 0.00000 0.00017 0.00066 1.69801 D26 -0.36609 -0.00269 0.00000 -0.01306 -0.01231 -0.37840 D27 -2.60143 0.00470 0.00000 0.03227 0.03152 -2.56991 D28 -0.41474 0.00176 0.00000 -0.01342 -0.01345 -0.42819 D29 -2.51063 0.00087 0.00000 -0.01216 -0.01277 -2.52341 D30 1.70912 -0.00827 0.00000 -0.02538 -0.02574 1.68337 D31 -0.52622 -0.00089 0.00000 0.01994 0.01808 -0.50814 D32 1.04195 -0.00873 0.00000 -0.00054 -0.00050 1.04145 D33 -3.05084 0.00855 0.00000 0.04237 0.04249 -3.00836 D34 -1.04034 -0.00678 0.00000 -0.00849 -0.00830 -1.04864 D35 -1.61036 -0.01012 0.00000 0.00135 0.00129 -1.60907 D36 2.54026 -0.00040 0.00000 0.02139 0.02095 2.56121 D37 0.48705 -0.00934 0.00000 0.01067 0.01029 0.49733 D38 -1.54019 -0.00820 0.00000 -0.01633 -0.01666 -1.55685 D39 2.52165 -0.00696 0.00000 -0.00331 -0.00310 2.51855 D40 0.38908 0.00277 0.00000 0.01672 0.01656 0.40564 D41 -1.66413 -0.00617 0.00000 0.00600 0.00590 -1.65824 D42 2.59182 -0.00504 0.00000 -0.02099 -0.02105 2.57077 D43 0.44373 -0.00128 0.00000 0.01810 0.01822 0.46194 D44 -1.68884 0.00844 0.00000 0.03813 0.03787 -1.65097 D45 2.54113 -0.00049 0.00000 0.02741 0.02721 2.56834 D46 0.51390 0.00064 0.00000 0.00042 0.00027 0.51417 D47 -1.05303 0.00134 0.00000 -0.00140 -0.00132 -1.05435 D48 1.03299 -0.00254 0.00000 -0.00274 -0.00271 1.03028 D49 3.12862 -0.00231 0.00000 -0.00365 -0.00352 3.12509 D50 -1.05552 0.00285 0.00000 0.01024 0.00996 -1.04556 D51 1.03887 -0.00109 0.00000 0.00229 0.00261 1.04148 D52 3.13324 0.00253 0.00000 0.01164 0.01030 -3.13964 D53 -2.92000 0.00432 0.00000 0.01092 0.01003 -2.90997 D54 0.20477 -0.00117 0.00000 -0.00538 -0.00572 0.19905 D55 1.95013 -0.00091 0.00000 0.00310 0.00215 1.95228 D56 2.02393 0.00621 0.00000 0.01257 0.01227 2.03620 D57 -2.18037 -0.00504 0.00000 -0.02815 -0.02838 -2.20875 D58 -0.13194 0.00418 0.00000 0.00258 0.00269 -0.12925 D59 -1.13493 0.00034 0.00000 -0.00449 -0.00455 -1.13948 D60 0.94396 -0.01091 0.00000 -0.04521 -0.04520 0.89875 D61 2.99238 -0.00169 0.00000 -0.01448 -0.01413 2.97825 D62 -2.09765 0.01259 0.00000 0.04900 0.04923 -2.04842 D63 2.92499 -0.00468 0.00000 -0.00287 -0.00201 2.92298 D64 -0.20386 0.00107 0.00000 0.00807 0.00836 -0.19550 D65 -1.97363 0.00054 0.00000 0.01457 0.01481 -1.95882 D66 -2.02741 -0.00603 0.00000 -0.00330 -0.00407 -2.03148 D67 0.13043 -0.00379 0.00000 -0.01111 -0.01118 0.11925 D68 2.18413 0.00516 0.00000 0.02673 0.02715 2.21127 D69 1.12718 0.00002 0.00000 0.00824 0.00721 1.13439 D70 -2.99816 0.00226 0.00000 0.00044 0.00009 -2.99807 D71 -0.94446 0.01121 0.00000 0.03828 0.03842 -0.90604 D72 2.21548 -0.01122 0.00000 -0.12217 -0.12434 2.09114 D73 -0.01850 -0.00043 0.00000 -0.00748 -0.00718 -0.02568 D74 -2.16938 -0.00482 0.00000 -0.00556 -0.00547 -2.17485 D75 2.02433 -0.00247 0.00000 -0.02662 -0.02744 1.99688 D76 -1.21005 -0.00571 0.00000 0.01791 0.01786 -1.19219 D77 2.15166 0.00422 0.00000 0.00276 0.00304 2.15470 D78 0.00079 -0.00018 0.00000 0.00468 0.00475 0.00554 D79 -2.08870 0.00217 0.00000 -0.01638 -0.01722 -2.10592 D80 0.96012 -0.00107 0.00000 0.02815 0.02808 0.98820 D81 -2.04724 0.00227 0.00000 0.01725 0.01791 -2.02933 D82 2.08507 -0.00212 0.00000 0.01917 0.01962 2.10469 D83 -0.00442 0.00023 0.00000 -0.00189 -0.00235 -0.00677 D84 3.04440 -0.00301 0.00000 0.04263 0.04295 3.08735 D85 1.16263 0.00533 0.00000 0.00047 0.00090 1.16353 D86 -0.98825 0.00093 0.00000 0.00239 0.00261 -0.98564 D87 -3.07773 0.00328 0.00000 -0.01867 -0.01936 -3.09709 D88 -0.02892 0.00005 0.00000 0.02585 0.02594 -0.00298 D89 -2.52826 -0.01340 0.00000 -0.03704 -0.03733 -2.56558 D90 0.02220 0.00046 0.00000 -0.00278 -0.00301 0.01918 D91 -1.01969 -0.01476 0.00000 -0.05565 -0.05498 -1.07468 D92 1.53076 -0.00090 0.00000 -0.02140 -0.02067 1.51009 D93 2.03846 -0.01751 0.00000 -0.03124 -0.03141 2.00705 D94 -1.69428 -0.00365 0.00000 0.00302 0.00291 -1.69137 D95 2.46011 0.01368 0.00000 0.06910 0.06649 2.52659 D96 -0.00356 -0.00007 0.00000 -0.03023 -0.02762 -0.03119 D97 -2.07202 0.01791 0.00000 0.03358 0.03166 -2.04036 D98 1.74749 0.00415 0.00000 -0.06574 -0.06245 1.68504 D99 0.95312 0.01522 0.00000 0.09589 0.09158 1.04469 D100 -1.51056 0.00147 0.00000 -0.00344 -0.00253 -1.51309 D101 0.37266 -0.00858 0.00000 0.07427 0.07778 0.45044 D102 -0.78589 0.00680 0.00000 -0.10674 -0.11211 -0.89800 D103 0.51904 -0.00693 0.00000 0.01336 0.01238 0.53142 D104 -1.72504 -0.00773 0.00000 0.08362 0.08737 -1.63767 D105 -2.88359 0.00765 0.00000 -0.09739 -0.10252 -2.98611 D106 -1.57866 -0.00608 0.00000 0.02271 0.02197 -1.55669 D107 2.46155 -0.01035 0.00000 0.06331 0.06792 2.52947 D108 1.30300 0.00503 0.00000 -0.11770 -0.12197 1.18103 D109 2.60793 -0.00870 0.00000 0.00240 0.00252 2.61045 D110 -0.45239 0.00776 0.00000 -0.01322 -0.01312 -0.46551 D111 0.91351 -0.00495 0.00000 0.02929 0.02936 0.94287 D112 -0.53121 0.00659 0.00000 0.01077 0.01094 -0.52026 D113 1.63261 0.00692 0.00000 -0.01160 -0.01158 1.62103 D114 2.99851 -0.00580 0.00000 0.03091 0.03091 3.02942 D115 1.55379 0.00574 0.00000 0.01239 0.01249 1.56629 D116 -2.54089 0.00946 0.00000 -0.00598 -0.00596 -2.54685 D117 -1.17499 -0.00325 0.00000 0.03653 0.03652 -1.13846 D118 -2.61971 0.00829 0.00000 0.01800 0.01811 -2.60160 Item Value Threshold Converged? Maximum Force 0.060471 0.000450 NO RMS Force 0.012066 0.000300 NO Maximum Displacement 0.147964 0.001800 NO RMS Displacement 0.033499 0.001200 NO Predicted change in Energy=-1.866220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691600 -0.400249 1.285953 2 1 0 -1.138073 -1.338151 1.550627 3 6 0 0.679566 -0.399586 1.279300 4 1 0 1.126710 -1.335102 1.549612 5 6 0 -1.614926 0.597599 0.911300 6 1 0 -1.796734 1.371824 1.626618 7 6 0 1.605267 0.592338 0.884023 8 1 0 1.797646 1.365997 1.598265 9 8 0 2.803859 -0.057565 0.512285 10 8 0 -2.810444 -0.023247 0.515035 11 6 0 1.133224 1.262099 -2.295203 12 6 0 -1.125496 1.316952 -2.273456 13 8 0 -0.012011 0.819654 -3.006529 14 8 0 -2.257748 1.315451 -2.712552 15 8 0 2.257319 1.220136 -2.757853 16 6 0 0.729774 1.814328 -0.942696 17 1 0 1.114940 2.804565 -0.796096 18 6 0 -0.672765 1.850637 -0.936938 19 1 0 -1.009115 2.856922 -0.780861 20 6 0 -2.583100 -0.934697 -0.583658 21 1 0 -2.185617 -0.357651 -1.389369 22 1 0 -1.882381 -1.695000 -0.294556 23 1 0 -3.511833 -1.391655 -0.865636 24 6 0 2.569764 -0.976144 -0.577903 25 1 0 1.859489 -1.726504 -0.284702 26 1 0 2.179615 -0.399555 -1.386040 27 1 0 3.492776 -1.446890 -0.856519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071937 0.000000 3 C 1.371182 2.063573 0.000000 4 H 2.061484 2.264785 1.071539 0.000000 5 C 1.410177 2.093623 2.528735 3.414578 0.000000 6 H 2.116038 2.789905 3.064406 3.984959 1.069653 7 C 2.534241 3.420097 1.413181 2.094528 3.220313 8 H 3.068144 3.991632 2.114030 2.783605 3.564829 9 O 3.596419 4.272807 2.284275 2.349676 4.484876 10 O 2.286032 2.366061 3.592478 4.276972 1.404186 11 C 4.349489 5.168220 3.967880 4.639837 4.274991 12 C 3.975731 4.655464 4.338990 5.169300 3.301467 13 O 4.513913 5.166412 4.509231 5.167018 4.238871 14 O 4.624337 5.144898 5.244431 6.053596 3.749778 15 O 5.260622 6.052811 4.627247 5.134372 5.370709 16 C 3.448410 4.432114 3.137069 4.035847 3.227281 17 H 4.227215 5.267378 3.842317 4.758080 3.903596 18 C 3.163556 4.070978 3.435697 4.423796 2.423583 19 H 3.870620 4.801156 4.207226 5.250325 2.887032 20 C 2.712720 2.608841 3.794990 4.298122 2.349509 21 H 3.064514 3.271438 3.915715 4.534812 2.555634 22 H 2.364815 2.021395 3.273942 3.547550 2.604157 23 H 3.683196 3.387613 4.811733 5.229980 3.273055 24 C 3.800277 4.290658 2.711913 2.595684 4.712327 25 H 3.276273 3.536189 2.366228 2.013671 4.347809 26 H 3.922170 4.529020 3.058461 3.256056 4.546496 27 H 4.816081 5.220242 3.684117 3.376422 5.778731 6 7 8 9 10 6 H 0.000000 7 C 3.568284 0.000000 8 H 3.594496 1.070373 0.000000 9 O 4.944729 1.413219 2.053862 0.000000 10 O 2.051694 4.473656 4.933343 5.614408 0.000000 11 C 4.896669 3.283121 3.951119 3.523425 5.010196 12 C 3.957796 4.236958 4.851535 5.008940 3.522906 13 O 4.995616 4.219439 4.977698 4.591372 4.576366 14 O 4.363956 5.327394 5.918777 6.156672 3.537641 15 O 5.973436 3.752674 4.382732 3.553172 6.159547 16 C 3.630485 2.365724 2.792460 3.150045 4.246740 17 H 4.049708 2.820845 2.875505 3.571568 5.012407 18 C 2.839787 3.176263 3.572822 4.222369 3.192075 19 H 2.936292 3.838642 3.970013 4.970436 3.635864 20 C 3.289944 4.693436 5.407857 5.566846 1.445529 21 H 3.498355 4.521238 5.269089 5.348010 2.031991 22 H 3.619897 4.334127 5.147336 5.029218 2.076414 23 H 4.097525 5.760403 6.470395 6.600486 2.066577 24 C 5.425787 2.351089 3.288996 1.444679 5.572177 25 H 5.159530 2.609134 3.621181 2.076627 5.034773 26 H 5.293887 2.543013 3.488431 2.027381 5.353165 27 H 6.487682 3.278815 4.100215 2.068442 6.605944 11 12 13 14 15 11 C 0.000000 12 C 2.259490 0.000000 13 O 1.418910 1.422867 0.000000 14 O 3.416975 1.214414 2.318528 0.000000 15 O 1.216305 3.418692 2.317777 4.516300 0.000000 16 C 1.515587 2.336736 2.408118 3.508070 2.445661 17 H 2.151013 3.068410 3.177406 4.155152 2.768382 18 C 2.335135 1.508664 2.404731 2.439549 3.506944 19 H 3.070229 2.147765 3.177779 2.768871 4.154174 20 C 4.643959 3.170165 3.944432 3.114676 5.727136 21 H 3.802477 2.170199 2.953949 2.134312 4.909363 22 H 4.673424 3.682496 4.144462 3.879488 5.630539 23 H 5.537384 3.874676 4.660693 3.508882 6.609467 24 C 3.165833 4.667776 3.973497 5.754390 3.110217 25 H 3.674415 4.704031 4.170585 5.665650 3.867484 26 H 2.163933 3.828533 2.985914 4.938732 2.123985 27 H 3.869873 5.565516 4.695029 6.644088 3.500636 16 17 18 19 20 16 C 0.000000 17 H 1.072573 0.000000 18 C 1.403020 2.031182 0.000000 19 H 2.033944 2.124755 1.072428 0.000000 20 C 4.319858 5.263336 3.395920 4.110072 0.000000 21 H 3.662856 4.609258 2.714765 3.476768 1.067775 22 H 4.422536 5.429692 3.800970 4.660373 1.073614 23 H 5.317470 6.246609 4.310203 4.931652 1.072785 24 C 3.362346 4.056831 4.316664 5.248043 5.153033 25 H 3.774481 4.620224 4.430989 5.429812 4.522491 26 H 2.683258 3.427529 3.660755 4.597704 4.859387 27 H 4.275178 4.871614 5.313368 6.228607 6.103528 21 22 23 24 25 21 H 0.000000 22 H 1.754727 0.000000 23 H 1.761337 1.753072 0.000000 24 C 4.863605 4.518698 6.102561 0.000000 25 H 4.411001 3.742016 5.413012 1.074010 0.000000 26 H 4.365434 4.401060 5.800660 1.066656 1.753915 27 H 5.806420 5.410145 7.004832 1.072930 1.752936 26 27 26 H 0.000000 27 H 1.761163 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.694878 2.177621 0.037227 2 1 0 1.134023 2.811772 -0.707120 3 6 0 -0.676239 2.172680 0.049746 4 1 0 -1.130605 2.811837 -0.680477 5 6 0 1.625413 1.417106 0.775007 6 1 0 1.818301 1.740266 1.776266 7 6 0 -1.594790 1.397799 0.793320 8 1 0 -1.776078 1.720594 1.797629 9 8 0 -2.801382 1.335083 0.060251 10 8 0 2.812930 1.317520 0.032292 11 6 0 -1.133774 -1.768722 0.058819 12 6 0 1.125443 -1.774326 0.093488 13 8 0 0.003416 -2.229133 -0.654012 14 8 0 2.255234 -2.173199 -0.104689 15 8 0 -2.260704 -2.169686 -0.161757 16 6 0 -0.717870 -0.774326 1.124279 17 1 0 -1.092995 -1.057422 2.088411 18 6 0 0.684956 -0.785779 1.144588 19 1 0 1.031507 -1.067748 2.119523 20 6 0 2.571151 0.704304 -1.254201 21 1 0 2.174698 -0.268978 -1.065285 22 1 0 1.864959 1.287071 -1.814847 23 1 0 3.494045 0.639742 -1.797309 24 6 0 -2.581768 0.732121 -1.234084 25 1 0 -1.876934 1.313010 -1.799128 26 1 0 -2.190653 -0.243960 -1.055055 27 1 0 -3.510621 0.678263 -1.768415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7217521 0.5841991 0.3824198 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1043.1711442260 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.478739901 A.U. after 15 cycles Convg = 0.9219D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.069861903 -0.003458066 0.005368143 2 1 -0.002244669 0.000250648 -0.001281759 3 6 -0.069418119 -0.003335838 0.006329119 4 1 0.002244357 0.000172473 -0.001312791 5 6 -0.018840708 0.000067993 -0.019918923 6 1 0.002340076 0.016297578 -0.013856111 7 6 0.019330300 0.000392868 -0.022557136 8 1 -0.002102886 0.015787756 -0.013519567 9 8 -0.005478363 0.020216699 0.002943770 10 8 0.005550513 0.020355809 0.002645894 11 6 0.049248476 -0.003527664 -0.011089778 12 6 -0.047000242 -0.001688465 -0.008744328 13 8 0.000986402 0.024546434 0.036570254 14 8 0.043165117 -0.000912000 0.001962433 15 8 -0.046075937 0.000537738 0.004532161 16 6 0.025256778 -0.018320596 0.015932262 17 1 0.022462611 -0.007381296 0.009929192 18 6 -0.026535973 -0.016971804 0.014490044 19 1 -0.022511628 -0.006367186 0.010604836 20 6 -0.003168645 -0.005527610 -0.008236053 21 1 -0.005345185 -0.010232707 -0.000592961 22 1 -0.000200172 -0.005403712 -0.003038110 23 1 -0.005567655 0.002770241 0.002375285 24 6 0.002955515 -0.004792149 -0.007399119 25 1 0.000146142 -0.005502612 -0.003041925 26 1 0.005289017 -0.010752665 -0.001527326 27 1 0.005652976 0.002778132 0.002432494 ------------------------------------------------------------------- Cartesian Forces: Max 0.069861903 RMS 0.018734549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044362002 RMS 0.009006033 Search for a saddle point. Step number 3 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03938 -0.01222 -0.00415 -0.00381 -0.00004 Eigenvalues --- 0.00029 0.00516 0.00524 0.00883 0.00919 Eigenvalues --- 0.01165 0.01375 0.01710 0.01734 0.02048 Eigenvalues --- 0.02176 0.02405 0.02460 0.02890 0.03350 Eigenvalues --- 0.03790 0.03840 0.03955 0.04043 0.04344 Eigenvalues --- 0.04369 0.04568 0.04893 0.05046 0.05170 Eigenvalues --- 0.05256 0.05958 0.07024 0.07845 0.08437 Eigenvalues --- 0.08935 0.10148 0.11067 0.11278 0.11505 Eigenvalues --- 0.12002 0.12708 0.13966 0.14516 0.14854 Eigenvalues --- 0.16209 0.17084 0.17647 0.18177 0.18664 Eigenvalues --- 0.21819 0.23193 0.24020 0.30352 0.30511 Eigenvalues --- 0.33812 0.35343 0.36851 0.37139 0.39548 Eigenvalues --- 0.40035 0.40123 0.40159 0.40318 0.40538 Eigenvalues --- 0.40667 0.40775 0.41001 0.41221 0.42279 Eigenvalues --- 0.44780 0.49212 0.50078 0.51516 0.54828 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D16 1 0.56694 0.54448 0.14842 -0.14402 -0.10776 D18 D7 D33 D8 D114 1 -0.10718 0.10629 0.10301 0.09357 0.09050 RFO step: Lambda0=3.299420038D-02 Lambda=-7.24368552D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.04236972 RMS(Int)= 0.00318351 Iteration 2 RMS(Cart)= 0.00292630 RMS(Int)= 0.00169919 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00169917 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00169917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02567 0.00040 0.00000 0.00086 0.00086 2.02652 R2 2.59116 -0.03687 0.00000 -0.01073 -0.00990 2.58126 R3 2.66485 0.02366 0.00000 0.00247 0.00297 2.66782 R4 2.02491 0.00045 0.00000 0.00187 0.00187 2.02679 R5 2.67052 0.02330 0.00000 -0.00443 -0.00383 2.66670 R6 2.02135 0.00213 0.00000 -0.00042 -0.00042 2.02093 R7 2.65353 -0.00242 0.00000 -0.01253 -0.01221 2.64132 R8 4.57991 -0.04107 0.00000 -0.00471 -0.00490 4.57501 R9 2.02271 0.00201 0.00000 -0.00163 -0.00163 2.02108 R10 2.67060 -0.00287 0.00000 -0.03046 -0.03110 2.63950 R11 4.47057 -0.04143 0.00000 0.12433 0.12183 4.59240 R12 2.73005 0.01309 0.00000 0.01219 0.01115 2.74119 R13 2.73165 0.01334 0.00000 0.01084 0.01112 2.74277 R14 2.68135 -0.01146 0.00000 -0.01583 -0.01586 2.66549 R15 2.29848 -0.03128 0.00000 -0.02733 -0.03498 2.26350 R16 2.86404 -0.01159 0.00000 -0.02014 -0.02296 2.84109 R17 4.08924 0.00264 0.00000 0.04448 0.04535 4.13459 R18 2.68883 -0.01124 0.00000 -0.01958 -0.01974 2.66909 R19 2.29491 -0.02882 0.00000 -0.00655 -0.00617 2.28874 R20 2.85096 -0.01158 0.00000 -0.01365 -0.01379 2.83717 R21 4.10108 0.00296 0.00000 0.02588 0.02596 4.12704 R22 4.03327 -0.00408 0.00000 -0.01428 -0.01406 4.01921 R23 4.01375 -0.00421 0.00000 -0.01279 -0.00940 4.00435 R24 2.02687 0.00261 0.00000 0.00115 0.00115 2.02802 R25 2.65132 0.04436 0.00000 0.00812 0.00743 2.65875 R26 5.07062 0.00304 0.00000 -0.03474 -0.03118 5.03945 R27 2.02659 0.00263 0.00000 0.00126 0.00126 2.02786 R28 5.13016 0.00359 0.00000 0.05208 0.05144 5.18161 R29 2.01780 -0.00371 0.00000 -0.00149 -0.00145 2.01636 R30 2.02884 0.00288 0.00000 0.00314 0.00314 2.03198 R31 2.02727 0.00302 0.00000 0.00243 0.00243 2.02970 R32 2.02959 0.00292 0.00000 0.00303 0.00303 2.03262 R33 2.01569 -0.00371 0.00000 -0.00003 0.00209 2.01778 R34 2.02754 0.00301 0.00000 0.00161 0.00161 2.02916 A1 2.00218 -0.00127 0.00000 -0.00811 -0.00788 1.99430 A2 1.99546 -0.00606 0.00000 -0.01072 -0.01053 1.98493 A3 2.28249 0.00736 0.00000 0.01794 0.01748 2.29998 A4 1.99944 -0.00116 0.00000 -0.00406 -0.00391 1.99553 A5 2.28728 0.00713 0.00000 0.01194 0.01160 2.29888 A6 1.99327 -0.00593 0.00000 -0.00889 -0.00875 1.98452 A7 2.03285 0.00553 0.00000 0.03428 0.03283 2.06568 A8 1.89608 0.00853 0.00000 0.02545 0.02565 1.92173 A9 1.89011 -0.00552 0.00000 -0.00840 -0.00847 1.88164 A10 1.94339 0.00054 0.00000 0.00598 0.00449 1.94788 A11 1.77403 -0.01193 0.00000 -0.06024 -0.05970 1.71433 A12 1.92236 0.00113 0.00000 -0.00458 -0.00484 1.91752 A13 2.02464 0.00557 0.00000 0.04723 0.04416 2.06880 A14 1.88215 0.00849 0.00000 0.04044 0.04062 1.92278 A15 1.91360 -0.00532 0.00000 -0.03884 -0.03852 1.87508 A16 1.93423 0.00059 0.00000 0.01338 0.01070 1.94493 A17 1.78075 -0.01181 0.00000 -0.06395 -0.06302 1.71773 A18 1.92656 0.00125 0.00000 -0.00649 -0.00712 1.91944 A19 1.93208 0.00780 0.00000 0.01162 0.01099 1.94307 A20 1.93839 0.00770 0.00000 0.02096 0.02120 1.95960 A21 2.14657 -0.00168 0.00000 -0.01023 -0.00970 2.13687 A22 1.92425 -0.01197 0.00000 -0.01530 -0.01469 1.90956 A23 1.94065 0.00498 0.00000 0.07535 0.07237 2.01301 A24 2.21184 0.01352 0.00000 0.02504 0.02381 2.23566 A25 2.14469 -0.00162 0.00000 -0.00439 -0.00429 2.14040 A26 1.92327 -0.01211 0.00000 -0.01872 -0.01899 1.90427 A27 1.89913 0.00475 0.00000 0.02173 0.02197 1.92110 A28 2.21497 0.01363 0.00000 0.02277 0.02285 2.23782 A29 1.83834 0.02820 0.00000 0.02906 0.02867 1.86700 A30 1.98488 0.00369 0.00000 0.01145 0.01110 1.99598 A31 1.81157 -0.00781 0.00000 -0.04654 -0.04752 1.76405 A32 1.96075 0.00116 0.00000 -0.00737 -0.00689 1.95386 A33 1.04886 0.00382 0.00000 -0.01657 -0.01500 1.03386 A34 1.94204 -0.00387 0.00000 0.00754 0.00795 1.94999 A35 1.85376 -0.00183 0.00000 0.00267 0.00291 1.85667 A36 1.91190 0.00905 0.00000 0.03388 0.03356 1.94546 A37 2.20221 -0.00937 0.00000 -0.08030 -0.08027 2.12194 A38 2.16781 0.00023 0.00000 0.04935 0.04795 2.21576 A39 1.95631 0.00357 0.00000 -0.00590 -0.00571 1.95060 A40 1.95882 0.00124 0.00000 0.00623 0.00579 1.96461 A41 1.82577 -0.00785 0.00000 -0.04304 -0.04317 1.78260 A42 1.03549 0.00389 0.00000 -0.00050 -0.00035 1.03513 A43 1.86209 -0.00179 0.00000 0.00487 0.00467 1.86676 A44 1.94630 -0.00389 0.00000 0.00598 0.00550 1.95180 A45 1.91602 0.00896 0.00000 0.03303 0.03328 1.94930 A46 2.13571 0.00012 0.00000 0.01907 0.01875 2.15446 A47 2.23032 -0.00916 0.00000 -0.05094 -0.05118 2.17915 A48 1.86640 -0.01243 0.00000 -0.01201 -0.01204 1.85436 A49 1.92251 0.00487 0.00000 0.00893 0.00890 1.93140 A50 1.90943 0.00234 0.00000 -0.00648 -0.00639 1.90304 A51 1.92084 0.00165 0.00000 0.00408 0.00411 1.92495 A52 1.93278 0.00493 0.00000 0.00660 0.00655 1.93933 A53 1.91151 -0.00145 0.00000 -0.00125 -0.00127 1.91024 A54 2.70511 -0.00360 0.00000 -0.01579 -0.01555 2.68955 A55 1.02920 -0.00555 0.00000 -0.00586 -0.00587 1.02333 A56 2.64426 0.00910 0.00000 0.01632 0.01672 2.66098 A57 2.11916 -0.00025 0.00000 -0.00591 -0.00573 2.11343 A58 1.92344 0.00515 0.00000 0.00267 0.00000 1.92344 A59 1.86220 -0.01282 0.00000 -0.02454 -0.01863 1.84357 A60 1.91297 0.00227 0.00000 -0.00293 -0.00392 1.90904 A61 1.92048 0.00164 0.00000 0.00648 0.00548 1.92596 A62 1.91058 -0.00150 0.00000 0.00438 0.00483 1.91541 A63 1.93380 0.00517 0.00000 0.01336 0.01154 1.94534 A64 2.71474 -0.00318 0.00000 0.05815 0.04695 2.76169 A65 1.04408 -0.00605 0.00000 0.00352 -0.00035 1.04373 A66 2.66413 0.00979 0.00000 0.09555 0.08655 2.75068 A67 2.11584 0.00009 0.00000 0.05411 0.04759 2.16343 D1 -0.01039 -0.00003 0.00000 0.00880 0.00890 -0.00149 D2 3.03911 0.00006 0.00000 -0.00628 -0.00605 3.03306 D3 -3.06200 -0.00009 0.00000 0.02259 0.02244 -3.03956 D4 -0.01249 0.00000 0.00000 0.00752 0.00748 -0.00501 D5 1.83592 0.00999 0.00000 0.09670 0.09748 1.93340 D6 -0.37481 -0.00257 0.00000 0.03919 0.03883 -0.33598 D7 -2.46261 -0.00562 0.00000 0.03497 0.03490 -2.42771 D8 -1.39538 0.01024 0.00000 0.08305 0.08410 -1.31128 D9 2.67707 -0.00232 0.00000 0.02554 0.02546 2.70253 D10 0.58927 -0.00537 0.00000 0.02132 0.02152 0.61079 D11 1.40615 -0.00998 0.00000 -0.10049 -0.10223 1.30393 D12 -2.69670 0.00184 0.00000 -0.01489 -0.01354 -2.71024 D13 -0.59842 0.00536 0.00000 -0.02100 -0.02112 -0.61955 D14 -1.82727 -0.00970 0.00000 -0.11532 -0.11691 -1.94418 D15 0.35306 0.00212 0.00000 -0.02973 -0.02823 0.32484 D16 2.45134 0.00564 0.00000 -0.03583 -0.03581 2.41553 D17 -1.02097 0.00687 0.00000 0.01194 0.01190 -1.00908 D18 3.00090 -0.00753 0.00000 -0.05771 -0.05763 2.94327 D19 1.04658 0.00594 0.00000 0.01434 0.01419 1.06077 D20 1.64303 0.00808 0.00000 0.00975 0.00975 1.65278 D21 -0.45220 0.00699 0.00000 0.00325 0.00370 -0.44850 D22 -2.52860 0.00038 0.00000 -0.01336 -0.01274 -2.54134 D23 1.56307 0.00721 0.00000 0.02269 0.02301 1.58609 D24 -2.48996 0.00557 0.00000 0.01338 0.01325 -2.47671 D25 1.69801 0.00448 0.00000 0.00687 0.00720 1.70520 D26 -0.37840 -0.00213 0.00000 -0.00973 -0.00925 -0.38764 D27 -2.56991 0.00470 0.00000 0.02631 0.02651 -2.54340 D28 -0.42819 0.00039 0.00000 -0.01341 -0.01343 -0.44161 D29 -2.52341 -0.00070 0.00000 -0.01992 -0.01948 -2.54289 D30 1.68337 -0.00731 0.00000 -0.03652 -0.03593 1.64745 D31 -0.50814 -0.00047 0.00000 -0.00048 -0.00017 -0.50831 D32 1.04145 -0.00639 0.00000 -0.00348 -0.00408 1.03738 D33 -3.00836 0.00738 0.00000 0.09612 0.09607 -2.91229 D34 -1.04864 -0.00584 0.00000 0.02277 0.02241 -1.02623 D35 -1.60907 -0.00831 0.00000 0.01511 0.01505 -1.59402 D36 2.56121 -0.00044 0.00000 0.03034 0.03048 2.59168 D37 0.49733 -0.00713 0.00000 0.02152 0.02187 0.51920 D38 -1.55685 -0.00751 0.00000 -0.03648 -0.03507 -1.59191 D39 2.51855 -0.00548 0.00000 0.01535 0.01434 2.53289 D40 0.40564 0.00239 0.00000 0.03058 0.02976 0.43540 D41 -1.65824 -0.00430 0.00000 0.02176 0.02116 -1.63708 D42 2.57077 -0.00468 0.00000 -0.03624 -0.03578 2.53499 D43 0.46194 -0.00041 0.00000 0.03683 0.03686 0.49880 D44 -1.65097 0.00745 0.00000 0.05206 0.05229 -1.59868 D45 2.56834 0.00077 0.00000 0.04324 0.04368 2.61202 D46 0.51417 0.00038 0.00000 -0.01476 -0.01326 0.50091 D47 -1.05435 0.00070 0.00000 -0.00938 -0.00945 -1.06380 D48 1.03028 -0.00208 0.00000 -0.01466 -0.01380 1.01648 D49 3.12509 -0.00213 0.00000 -0.01463 -0.01292 3.11217 D50 -1.04556 0.00187 0.00000 -0.00533 -0.00530 -1.05086 D51 1.04148 -0.00082 0.00000 -0.00257 -0.00262 1.03885 D52 -3.13964 0.00191 0.00000 -0.00264 -0.00272 3.14083 D53 -2.90997 0.00320 0.00000 0.00438 0.00332 -2.90665 D54 0.19905 -0.00069 0.00000 -0.01043 -0.01076 0.18829 D55 1.95228 -0.00011 0.00000 -0.01381 -0.01395 1.93833 D56 2.03620 0.00542 0.00000 0.01084 0.01163 2.04783 D57 -2.20875 -0.00478 0.00000 -0.03578 -0.03622 -2.24497 D58 -0.12925 0.00289 0.00000 0.01084 0.01101 -0.11825 D59 -1.13948 0.00097 0.00000 -0.00554 -0.00431 -1.14379 D60 0.89875 -0.00923 0.00000 -0.05215 -0.05217 0.84658 D61 2.97825 -0.00155 0.00000 -0.00553 -0.00494 2.97331 D62 -2.04842 0.00984 0.00000 0.16668 0.16775 -1.88067 D63 2.92298 -0.00329 0.00000 -0.00526 -0.00436 2.91862 D64 -0.19550 0.00070 0.00000 0.00914 0.00946 -0.18604 D65 -1.95882 -0.00041 0.00000 -0.01211 -0.01122 -1.97004 D66 -2.03148 -0.00528 0.00000 -0.01327 -0.01266 -2.04413 D67 0.11925 -0.00273 0.00000 -0.00587 -0.00584 0.11341 D68 2.21127 0.00484 0.00000 0.04082 0.04137 2.25265 D69 1.13439 -0.00081 0.00000 0.00234 0.00265 1.13704 D70 -2.99807 0.00174 0.00000 0.00975 0.00947 -2.98860 D71 -0.90604 0.00931 0.00000 0.05644 0.05668 -0.84937 D72 2.09114 -0.00991 0.00000 -0.03179 -0.03181 2.05933 D73 -0.02568 -0.00012 0.00000 -0.01444 -0.01478 -0.04046 D74 -2.17485 -0.00412 0.00000 -0.01430 -0.01450 -2.18934 D75 1.99688 -0.00344 0.00000 -0.04310 -0.04384 1.95305 D76 -1.19219 -0.00543 0.00000 -0.02035 -0.02066 -1.21284 D77 2.15470 0.00397 0.00000 -0.00290 -0.00321 2.15149 D78 0.00554 -0.00004 0.00000 -0.00276 -0.00293 0.00261 D79 -2.10592 0.00065 0.00000 -0.03156 -0.03227 -2.13819 D80 0.98820 -0.00134 0.00000 -0.00882 -0.00909 0.97911 D81 -2.02933 0.00321 0.00000 0.02606 0.02724 -2.00209 D82 2.10469 -0.00079 0.00000 0.02620 0.02752 2.13221 D83 -0.00677 -0.00011 0.00000 -0.00260 -0.00181 -0.00858 D84 3.08735 -0.00210 0.00000 0.02015 0.02136 3.10871 D85 1.16353 0.00524 0.00000 -0.03047 -0.03052 1.13301 D86 -0.98564 0.00123 0.00000 -0.03033 -0.03023 -1.01587 D87 -3.09709 0.00192 0.00000 -0.05912 -0.05957 3.12652 D88 -0.00298 -0.00007 0.00000 -0.03638 -0.03639 -0.03937 D89 -2.56558 -0.01006 0.00000 -0.08828 -0.08555 -2.65114 D90 0.01918 0.00015 0.00000 0.01801 0.01516 0.03434 D91 -1.07468 -0.01201 0.00000 -0.11497 -0.10940 -1.18408 D92 1.51009 -0.00180 0.00000 -0.00867 -0.00869 1.50140 D93 2.00705 -0.01377 0.00000 -0.04470 -0.04245 1.96460 D94 -1.69137 -0.00356 0.00000 0.06160 0.05826 -1.63311 D95 2.52659 0.00966 0.00000 0.02413 0.02478 2.55137 D96 -0.03119 -0.00005 0.00000 0.00499 0.00505 -0.02614 D97 -2.04036 0.01334 0.00000 0.02222 0.02259 -2.01777 D98 1.68504 0.00363 0.00000 0.00308 0.00286 1.68790 D99 1.04469 0.01156 0.00000 0.05222 0.05161 1.09630 D100 -1.51309 0.00185 0.00000 0.03308 0.03188 -1.48121 D101 0.45044 -0.00552 0.00000 0.00256 0.00219 0.45263 D102 -0.89800 0.00357 0.00000 0.00336 0.00356 -0.89444 D103 0.53142 -0.00546 0.00000 -0.01380 -0.01393 0.51749 D104 -1.63767 -0.00492 0.00000 -0.00334 -0.00361 -1.64128 D105 -2.98611 0.00416 0.00000 -0.00253 -0.00225 -2.98836 D106 -1.55669 -0.00486 0.00000 -0.01969 -0.01974 -1.57643 D107 2.52947 -0.00743 0.00000 -0.00881 -0.00912 2.52035 D108 1.18103 0.00165 0.00000 -0.00801 -0.00775 1.17328 D109 2.61045 -0.00737 0.00000 -0.02517 -0.02525 2.58521 D110 -0.46551 0.00556 0.00000 -0.10203 -0.10436 -0.56988 D111 0.94287 -0.00397 0.00000 0.14515 0.14917 1.09204 D112 -0.52026 0.00530 0.00000 -0.00259 -0.00095 -0.52121 D113 1.62103 0.00508 0.00000 -0.10971 -0.11230 1.50873 D114 3.02942 -0.00446 0.00000 0.13747 0.14123 -3.11254 D115 1.56629 0.00482 0.00000 -0.01027 -0.00888 1.55740 D116 -2.54685 0.00767 0.00000 -0.09113 -0.09472 -2.64157 D117 -1.13846 -0.00186 0.00000 0.15605 0.15881 -0.97965 D118 -2.60160 0.00742 0.00000 0.00831 0.00870 -2.59290 Item Value Threshold Converged? Maximum Force 0.044362 0.000450 NO RMS Force 0.009006 0.000300 NO Maximum Displacement 0.220796 0.001800 NO RMS Displacement 0.044706 0.001200 NO Predicted change in Energy=-1.773339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685982 -0.408318 1.270289 2 1 0 -1.137946 -1.352959 1.501380 3 6 0 0.679857 -0.422269 1.279605 4 1 0 1.110497 -1.375170 1.518031 5 6 0 -1.613956 0.591831 0.907516 6 1 0 -1.768508 1.409158 1.579652 7 6 0 1.631392 0.557443 0.924491 8 1 0 1.790267 1.379986 1.589347 9 8 0 2.837209 -0.049843 0.566510 10 8 0 -2.823460 0.007631 0.520932 11 6 0 1.119400 1.243156 -2.307845 12 6 0 -1.148001 1.311845 -2.266582 13 8 0 -0.039683 0.825484 -2.994602 14 8 0 -2.273381 1.314251 -2.714231 15 8 0 2.211048 1.188788 -2.797799 16 6 0 0.732317 1.794905 -0.963944 17 1 0 1.157696 2.765690 -0.795562 18 6 0 -0.673811 1.838185 -0.942869 19 1 0 -1.037230 2.830147 -0.754522 20 6 0 -2.658239 -0.920594 -0.582559 21 1 0 -2.259949 -0.352652 -1.393309 22 1 0 -1.982023 -1.712417 -0.314279 23 1 0 -3.615055 -1.337816 -0.835646 24 6 0 2.660846 -0.952189 -0.555471 25 1 0 1.970619 -1.735654 -0.297178 26 1 0 2.264563 -0.353984 -1.346183 27 1 0 3.609615 -1.378131 -0.822720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072390 0.000000 3 C 1.365943 2.054209 0.000000 4 H 2.055120 2.248614 1.072528 0.000000 5 C 1.411750 2.088413 2.535434 3.415327 0.000000 6 H 2.137940 2.834259 3.072237 4.005614 1.069428 7 C 2.534264 3.413454 1.411156 2.087729 3.245574 8 H 3.071098 4.006390 2.139409 2.838671 3.560171 9 O 3.610635 4.286485 2.302471 2.375587 4.510089 10 O 2.302903 2.377698 3.610212 4.287466 1.397726 11 C 4.334722 5.132798 3.979527 4.636057 4.270129 12 C 3.960035 4.615064 4.350133 5.161797 3.287922 13 O 4.486565 5.115237 4.510374 5.150693 4.214196 14 O 4.622064 5.116112 5.261924 6.049434 3.751505 15 O 5.243364 6.013250 4.643842 5.139209 5.358765 16 C 3.443481 4.414154 3.154699 4.043833 3.233380 17 H 4.212033 5.244920 3.833762 4.743591 3.912568 18 C 3.153568 4.046378 3.446949 4.423282 2.420990 19 H 3.835478 4.753695 4.202888 5.240412 2.846936 20 C 2.754136 2.615536 3.854720 4.338489 2.366069 21 H 3.094386 3.261707 3.973887 4.569611 2.569660 22 H 2.427190 2.034280 3.360142 3.610371 2.633973 23 H 3.725372 3.405582 4.874299 5.279397 3.281242 24 C 3.851033 4.338441 2.751843 2.623338 4.774752 25 H 3.358021 3.611709 2.424313 2.040770 4.440456 26 H 3.943932 4.547926 3.067690 3.252447 4.584390 27 H 4.875796 5.285964 3.730540 3.424137 5.844669 6 7 8 9 10 6 H 0.000000 7 C 3.565665 0.000000 8 H 3.558908 1.069510 0.000000 9 O 4.936372 1.396762 2.046141 0.000000 10 O 2.048924 4.506757 4.930654 5.661145 0.000000 11 C 4.845637 3.343700 3.956879 3.589517 5.007459 12 C 3.897180 4.298498 4.848325 5.075678 3.504050 13 O 4.924765 4.268913 4.966767 4.660925 4.558210 14 O 4.324505 5.390761 5.919320 6.224320 3.532155 15 O 5.920093 3.819691 4.411424 3.639349 6.144540 16 C 3.587869 2.430192 2.794765 3.189978 4.247676 17 H 4.005558 2.838895 2.829862 3.550104 5.018929 18 C 2.783081 3.231298 3.562828 4.262644 3.180351 19 H 2.828842 3.886619 3.948599 5.005073 3.575472 20 C 3.300685 4.780870 5.458851 5.681419 1.451411 21 H 3.490557 4.619848 5.320011 5.469333 2.027725 22 H 3.657430 4.443375 5.236117 5.173485 2.089057 23 H 4.097471 5.849384 6.518017 6.727305 2.068128 24 C 5.454712 2.351394 3.285909 1.450578 5.670760 25 H 5.233871 2.620276 3.646740 2.083001 5.166386 26 H 5.285343 2.527364 3.442230 2.019609 5.431839 27 H 6.516485 3.273005 4.090881 2.071454 6.716413 11 12 13 14 15 11 C 0.000000 12 C 2.268816 0.000000 13 O 1.410517 1.412419 0.000000 14 O 3.417773 1.211147 2.303673 0.000000 15 O 1.197792 3.403020 2.288342 4.486962 0.000000 16 C 1.503439 2.337907 2.378935 3.511232 2.432498 17 H 2.146294 3.097387 3.167632 4.190496 2.757739 18 C 2.330842 1.501368 2.374298 2.443534 3.490686 19 H 3.095546 2.145656 3.167291 2.768839 4.173769 20 C 4.682839 3.178134 3.965297 3.112343 5.750368 21 H 3.847464 2.183938 2.980222 2.126872 4.933400 22 H 4.725308 3.695028 4.171062 3.873678 5.671570 23 H 5.589620 3.892896 4.703642 3.516054 6.646597 24 C 3.204123 4.749849 4.049979 5.843252 3.132752 25 H 3.693326 4.784516 4.228101 5.758090 3.855291 26 H 2.187932 3.907392 3.068873 5.024689 2.119009 27 H 3.908697 5.652930 4.784388 6.740651 3.527889 16 17 18 19 20 16 C 0.000000 17 H 1.073184 0.000000 18 C 1.406951 2.058247 0.000000 19 H 2.060796 2.196256 1.073097 0.000000 20 C 4.360649 5.309936 3.417403 4.089658 0.000000 21 H 3.708100 4.664939 2.741988 3.468905 1.067010 22 H 4.482300 5.490256 3.835794 4.660615 1.075278 23 H 5.360042 6.294404 4.330058 4.901396 1.074069 24 C 3.381213 4.017429 4.365341 5.293530 5.319247 25 H 3.800370 4.601231 4.492466 5.486607 4.708725 26 H 2.666760 3.355698 3.688131 4.624997 5.013796 27 H 4.285668 4.814966 5.357878 6.269564 6.289119 21 22 23 24 25 21 H 0.000000 22 H 1.757984 0.000000 23 H 1.765744 1.754692 0.000000 24 C 5.027488 4.710876 6.293977 0.000000 25 H 4.583874 3.952748 5.625654 1.075614 0.000000 26 H 4.524758 4.576424 5.983184 1.067761 1.759496 27 H 5.985730 5.624650 7.224795 1.073784 1.757932 26 27 26 H 0.000000 27 H 1.769761 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.595944 2.189696 0.011697 2 1 0 1.014449 2.809342 -0.757011 3 6 0 -0.769382 2.149274 0.018897 4 1 0 -1.233168 2.743680 -0.743927 5 6 0 1.561843 1.482559 0.760051 6 1 0 1.717351 1.761184 1.780767 7 6 0 -1.682153 1.382332 0.773886 8 1 0 -1.839428 1.639630 1.800002 9 8 0 -2.892194 1.260227 0.086984 10 8 0 2.766555 1.421565 0.053943 11 6 0 -1.049907 -1.820233 0.049888 12 6 0 1.216093 -1.720415 0.102904 13 8 0 0.118442 -2.225175 -0.628744 14 8 0 2.354684 -2.083377 -0.093933 15 8 0 -2.126628 -2.286880 -0.190149 16 6 0 -0.690512 -0.811466 1.105140 17 1 0 -1.094348 -1.077672 2.063146 18 6 0 0.714907 -0.753952 1.136765 19 1 0 1.099131 -0.979204 2.113069 20 6 0 2.610971 0.796271 -1.246593 21 1 0 2.254105 -0.192170 -1.061819 22 1 0 1.905276 1.341243 -1.847611 23 1 0 3.563558 0.777348 -1.742421 24 6 0 -2.705200 0.621070 -1.201692 25 1 0 -2.045100 1.208198 -1.815282 26 1 0 -2.267992 -0.329885 -0.990391 27 1 0 -3.656332 0.516603 -1.688977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7213028 0.5749671 0.3764877 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1040.7373498420 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.495567791 A.U. after 16 cycles Convg = 0.4237D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045919583 0.000502499 0.003820475 2 1 -0.001875182 -0.000109387 -0.002516274 3 6 -0.045962594 0.001246877 0.002653469 4 1 0.001843886 -0.000179951 -0.002549062 5 6 -0.010699932 -0.002253042 -0.016175992 6 1 0.003591623 0.013071646 -0.012865481 7 6 0.011166627 -0.001846986 -0.013322893 8 1 -0.003870858 0.013240570 -0.013112255 9 8 -0.003263374 0.014498692 0.002309861 10 8 0.003529033 0.014196115 0.002766169 11 6 0.018190417 -0.002172802 -0.001672577 12 6 -0.036061679 -0.001456434 -0.008766064 13 8 -0.001711547 0.016007653 0.025056352 14 8 0.036023739 -0.000533466 0.003034172 15 8 -0.014090879 -0.000812510 -0.004752400 16 6 0.011369450 -0.009664713 0.013826627 17 1 0.018140275 -0.008060590 0.010272798 18 6 -0.014752522 -0.010392725 0.014349202 19 1 -0.018267890 -0.007198377 0.011418449 20 6 -0.002468377 -0.002515842 -0.004119588 21 1 -0.005667249 -0.010650183 -0.002129376 22 1 -0.000682158 -0.003797426 -0.001996348 23 1 -0.004246115 0.003518683 0.002320524 24 6 0.002136488 -0.002151224 -0.004461196 25 1 0.000940050 -0.004141557 -0.003058120 26 1 0.006417673 -0.011573156 -0.002764090 27 1 0.004351512 0.003227636 0.002433616 ------------------------------------------------------------------- Cartesian Forces: Max 0.045962594 RMS 0.012528455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035161989 RMS 0.006566716 Search for a saddle point. Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04064 -0.00930 -0.00391 -0.00097 -0.00048 Eigenvalues --- 0.00092 0.00495 0.00522 0.00882 0.00917 Eigenvalues --- 0.01164 0.01391 0.01699 0.01708 0.02033 Eigenvalues --- 0.02174 0.02404 0.02436 0.02884 0.03337 Eigenvalues --- 0.03774 0.03824 0.03943 0.04036 0.04317 Eigenvalues --- 0.04361 0.04546 0.04888 0.05032 0.05159 Eigenvalues --- 0.05197 0.05950 0.07013 0.07816 0.08332 Eigenvalues --- 0.08925 0.10095 0.11045 0.11257 0.11482 Eigenvalues --- 0.11988 0.12693 0.13955 0.14509 0.14821 Eigenvalues --- 0.16194 0.17038 0.17612 0.18087 0.18614 Eigenvalues --- 0.21756 0.23164 0.24001 0.30349 0.30482 Eigenvalues --- 0.33799 0.35306 0.36834 0.37119 0.39519 Eigenvalues --- 0.40034 0.40122 0.40159 0.40321 0.40538 Eigenvalues --- 0.40667 0.40775 0.40996 0.41219 0.42249 Eigenvalues --- 0.44784 0.49503 0.50408 0.51468 0.54788 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.56109 0.53035 0.15922 -0.15689 -0.11240 D16 D7 D33 D8 D11 1 -0.11082 0.10813 0.10711 0.10339 -0.10064 RFO step: Lambda0=2.077761159D-02 Lambda=-5.95179694D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.03322960 RMS(Int)= 0.00073980 Iteration 2 RMS(Cart)= 0.00074448 RMS(Int)= 0.00047436 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00047436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02652 0.00034 0.00000 0.00171 0.00171 2.02824 R2 2.58126 -0.02386 0.00000 -0.00006 0.00050 2.58175 R3 2.66782 0.01303 0.00000 -0.01560 -0.01533 2.65249 R4 2.02679 0.00033 0.00000 -0.00004 -0.00004 2.02674 R5 2.66670 0.01324 0.00000 0.00066 0.00113 2.66783 R6 2.02093 0.00139 0.00000 -0.00289 -0.00289 2.01804 R7 2.64132 -0.00175 0.00000 -0.03614 -0.03629 2.60503 R8 4.57501 -0.03514 0.00000 0.18226 0.18165 4.75666 R9 2.02108 0.00146 0.00000 0.00046 0.00046 2.02154 R10 2.63950 -0.00107 0.00000 0.00962 0.00972 2.64921 R11 4.59240 -0.03516 0.00000 -0.10685 -0.10704 4.48536 R12 2.74119 0.00871 0.00000 0.00353 0.00375 2.74494 R13 2.74277 0.00827 0.00000 0.00797 0.00776 2.75052 R14 2.66549 -0.00602 0.00000 -0.01583 -0.01592 2.64957 R15 2.26350 -0.00504 0.00000 0.01626 0.01629 2.27979 R16 2.84109 -0.00664 0.00000 0.00347 0.00330 2.84439 R17 4.13459 0.00333 0.00000 0.00695 0.00708 4.14167 R18 2.66909 -0.00853 0.00000 -0.00176 -0.00171 2.66737 R19 2.28874 -0.02362 0.00000 -0.00927 -0.00997 2.27877 R20 2.83717 -0.00625 0.00000 -0.02422 -0.02442 2.81275 R21 4.12704 0.00293 0.00000 0.07289 0.07300 4.20004 R22 4.01921 -0.00364 0.00000 0.01774 0.01832 4.03753 R23 4.00435 -0.00147 0.00000 -0.01674 -0.01666 3.98768 R24 2.02802 0.00151 0.00000 -0.00004 -0.00004 2.02799 R25 2.65875 0.02846 0.00000 -0.00401 -0.00453 2.65422 R26 5.03945 0.00623 0.00000 0.03841 0.03815 5.07760 R27 2.02786 0.00154 0.00000 -0.00023 -0.00023 2.02762 R28 5.18161 0.00325 0.00000 0.06880 0.06909 5.25069 R29 2.01636 -0.00264 0.00000 0.00318 0.00347 2.01983 R30 2.03198 0.00187 0.00000 0.00073 0.00073 2.03271 R31 2.02970 0.00187 0.00000 0.00060 0.00060 2.03029 R32 2.03262 0.00168 0.00000 0.00237 0.00237 2.03498 R33 2.01778 -0.00277 0.00000 -0.00321 -0.00312 2.01466 R34 2.02916 0.00196 0.00000 0.00172 0.00172 2.03088 A1 1.99430 -0.00015 0.00000 -0.00220 -0.00225 1.99205 A2 1.98493 -0.00446 0.00000 -0.00289 -0.00297 1.98196 A3 2.29998 0.00465 0.00000 0.00383 0.00386 2.30384 A4 1.99553 -0.00027 0.00000 -0.01020 -0.01040 1.98513 A5 2.29888 0.00482 0.00000 0.01778 0.01803 2.31691 A6 1.98452 -0.00450 0.00000 -0.00910 -0.00927 1.97526 A7 2.06568 0.00389 0.00000 0.04079 0.03717 2.10285 A8 1.92173 0.00637 0.00000 0.04246 0.04153 1.96326 A9 1.88164 -0.00401 0.00000 -0.04596 -0.04560 1.83603 A10 1.94788 -0.00019 0.00000 0.01406 0.01145 1.95933 A11 1.71433 -0.01016 0.00000 -0.06077 -0.05984 1.65448 A12 1.91752 0.00197 0.00000 -0.01001 -0.00978 1.90774 A13 2.06880 0.00377 0.00000 0.01753 0.01766 2.08647 A14 1.92278 0.00663 0.00000 0.00321 0.00319 1.92596 A15 1.87508 -0.00391 0.00000 0.01999 0.02003 1.89511 A16 1.94493 0.00003 0.00000 -0.00506 -0.00530 1.93963 A17 1.71773 -0.00994 0.00000 -0.04192 -0.04200 1.67573 A18 1.91944 0.00119 0.00000 0.00276 0.00241 1.92185 A19 1.94307 0.00660 0.00000 0.01458 0.01482 1.95789 A20 1.95960 0.00587 0.00000 0.01751 0.01712 1.97671 A21 2.13687 -0.00113 0.00000 0.00115 0.00114 2.13801 A22 1.90956 -0.00828 0.00000 -0.01385 -0.01405 1.89551 A23 2.01301 0.00526 0.00000 0.01586 0.01590 2.02891 A24 2.23566 0.00928 0.00000 0.01222 0.01239 2.24804 A25 2.14040 -0.00165 0.00000 -0.00755 -0.00754 2.13286 A26 1.90427 -0.00784 0.00000 -0.01099 -0.01088 1.89339 A27 1.92110 0.00444 0.00000 0.02024 0.01997 1.94108 A28 2.23782 0.00938 0.00000 0.01843 0.01832 2.25614 A29 1.86700 0.01883 0.00000 0.01766 0.01756 1.88456 A30 1.99598 0.00301 0.00000 0.00311 0.00310 1.99908 A31 1.76405 -0.00749 0.00000 -0.04353 -0.04324 1.72081 A32 1.95386 0.00089 0.00000 0.00801 0.00743 1.96129 A33 1.03386 0.00367 0.00000 0.01179 0.01177 1.04563 A34 1.94999 -0.00182 0.00000 0.00964 0.00924 1.95923 A35 1.85667 -0.00122 0.00000 -0.00097 -0.00067 1.85600 A36 1.94546 0.00690 0.00000 0.02449 0.02448 1.96995 A37 2.12194 -0.00878 0.00000 -0.04499 -0.04485 2.07710 A38 2.21576 0.00189 0.00000 0.02044 0.02024 2.23600 A39 1.95060 0.00241 0.00000 -0.01781 -0.01777 1.93283 A40 1.96461 0.00161 0.00000 -0.00640 -0.00651 1.95811 A41 1.78260 -0.00698 0.00000 -0.03047 -0.03060 1.75201 A42 1.03513 0.00251 0.00000 -0.02362 -0.02329 1.01185 A43 1.86676 -0.00120 0.00000 0.00975 0.00950 1.87626 A44 1.95180 -0.00255 0.00000 0.01434 0.01402 1.96582 A45 1.94930 0.00677 0.00000 0.02988 0.02949 1.97879 A46 2.15446 0.00131 0.00000 0.01014 0.00958 2.16404 A47 2.17915 -0.00809 0.00000 -0.03878 -0.03919 2.13996 A48 1.85436 -0.00984 0.00000 -0.00520 -0.00459 1.84976 A49 1.93140 0.00392 0.00000 0.00179 0.00154 1.93294 A50 1.90304 0.00121 0.00000 -0.00839 -0.00850 1.89454 A51 1.92495 0.00156 0.00000 0.00319 0.00288 1.92782 A52 1.93933 0.00391 0.00000 0.00577 0.00578 1.94511 A53 1.91024 -0.00085 0.00000 0.00253 0.00256 1.91280 A54 2.68955 -0.00225 0.00000 0.01369 0.01300 2.70255 A55 1.02333 -0.00447 0.00000 -0.01589 -0.01619 1.00714 A56 2.66098 0.00719 0.00000 0.03608 0.03567 2.69665 A57 2.11343 -0.00030 0.00000 0.02708 0.02655 2.13997 A58 1.92344 0.00358 0.00000 0.01007 0.01006 1.93351 A59 1.84357 -0.00844 0.00000 -0.00657 -0.00644 1.83713 A60 1.90904 0.00122 0.00000 -0.00488 -0.00495 1.90409 A61 1.92596 0.00131 0.00000 0.00143 0.00134 1.92730 A62 1.91541 -0.00093 0.00000 -0.00291 -0.00289 1.91251 A63 1.94534 0.00315 0.00000 0.00295 0.00297 1.94831 A64 2.76169 -0.00529 0.00000 -0.03090 -0.03084 2.73085 A65 1.04373 -0.00103 0.00000 0.00288 0.00288 1.04661 A66 2.75068 0.00543 0.00000 0.00277 0.00225 2.75293 A67 2.16343 -0.00280 0.00000 -0.02645 -0.02637 2.13706 D1 -0.00149 -0.00007 0.00000 -0.02303 -0.02293 -0.02442 D2 3.03306 0.00021 0.00000 -0.04296 -0.04281 2.99025 D3 -3.03956 -0.00035 0.00000 -0.00653 -0.00638 -3.04594 D4 -0.00501 -0.00008 0.00000 -0.02647 -0.02627 -0.03128 D5 1.93340 0.00921 0.00000 0.10144 0.10297 2.03637 D6 -0.33598 -0.00059 0.00000 -0.00019 -0.00146 -0.33744 D7 -2.42771 -0.00424 0.00000 0.01518 0.01516 -2.41256 D8 -1.31128 0.00969 0.00000 0.08504 0.08653 -1.22475 D9 2.70253 -0.00011 0.00000 -0.01659 -0.01790 2.68463 D10 0.61079 -0.00376 0.00000 -0.00122 -0.00129 0.60950 D11 1.30393 -0.00991 0.00000 -0.03840 -0.03840 1.26553 D12 -2.71024 0.00042 0.00000 -0.02618 -0.02608 -2.73632 D13 -0.61955 0.00330 0.00000 -0.00895 -0.00889 -0.62844 D14 -1.94418 -0.00943 0.00000 -0.05830 -0.05826 -2.00244 D15 0.32484 0.00089 0.00000 -0.04608 -0.04595 0.27889 D16 2.41553 0.00377 0.00000 -0.02885 -0.02876 2.38677 D17 -1.00908 0.00486 0.00000 0.03235 0.03276 -0.97632 D18 2.94327 -0.00609 0.00000 -0.07474 -0.07469 2.86858 D19 1.06077 0.00503 0.00000 -0.00427 -0.00443 1.05634 D20 1.65278 0.00622 0.00000 0.00860 0.00788 1.66066 D21 -0.44850 0.00491 0.00000 0.01327 0.01268 -0.43581 D22 -2.54134 0.00029 0.00000 -0.00072 -0.00089 -2.54223 D23 1.58609 0.00613 0.00000 0.02413 0.02352 1.60961 D24 -2.47671 0.00415 0.00000 0.00736 0.00772 -2.46898 D25 1.70520 0.00284 0.00000 0.01203 0.01253 1.71773 D26 -0.38764 -0.00177 0.00000 -0.00196 -0.00104 -0.38869 D27 -2.54340 0.00407 0.00000 0.02289 0.02337 -2.52003 D28 -0.44161 -0.00023 0.00000 -0.00932 -0.00964 -0.45126 D29 -2.54289 -0.00154 0.00000 -0.00465 -0.00484 -2.54773 D30 1.64745 -0.00615 0.00000 -0.01864 -0.01841 1.62904 D31 -0.50831 -0.00031 0.00000 0.00621 0.00600 -0.50230 D32 1.03738 -0.00454 0.00000 0.00773 0.00770 1.04507 D33 -2.91229 0.00667 0.00000 0.03052 0.03054 -2.88175 D34 -1.02623 -0.00451 0.00000 -0.02046 -0.02052 -1.04675 D35 -1.59402 -0.00557 0.00000 0.00280 0.00267 -1.59135 D36 2.59168 -0.00008 0.00000 0.01744 0.01717 2.60886 D37 0.51920 -0.00427 0.00000 0.01001 0.00990 0.52910 D38 -1.59191 -0.00648 0.00000 -0.01159 -0.01181 -1.60372 D39 2.53289 -0.00355 0.00000 -0.00459 -0.00445 2.52844 D40 0.43540 0.00194 0.00000 0.01005 0.01006 0.44546 D41 -1.63708 -0.00225 0.00000 0.00262 0.00278 -1.63430 D42 2.53499 -0.00447 0.00000 -0.01898 -0.01893 2.51606 D43 0.49880 0.00077 0.00000 0.02025 0.02027 0.51908 D44 -1.59868 0.00627 0.00000 0.03489 0.03478 -1.56390 D45 2.61202 0.00208 0.00000 0.02746 0.02751 2.63953 D46 0.50091 -0.00014 0.00000 0.00586 0.00580 0.50670 D47 -1.06380 0.00065 0.00000 -0.00187 -0.00197 -1.06576 D48 1.01648 -0.00080 0.00000 0.00133 0.00117 1.01765 D49 3.11217 -0.00122 0.00000 -0.00148 -0.00153 3.11064 D50 -1.05086 0.00190 0.00000 -0.00419 -0.00380 -1.05466 D51 1.03885 0.00002 0.00000 -0.00249 -0.00226 1.03660 D52 3.14083 0.00219 0.00000 -0.00362 -0.00357 3.13725 D53 -2.90665 0.00186 0.00000 0.00726 0.00688 -2.89977 D54 0.18829 -0.00050 0.00000 -0.00268 -0.00275 0.18554 D55 1.93833 0.00105 0.00000 0.01250 0.01208 1.95040 D56 2.04783 0.00438 0.00000 0.00467 0.00418 2.05201 D57 -2.24497 -0.00444 0.00000 -0.04213 -0.04247 -2.28744 D58 -0.11825 0.00215 0.00000 -0.00694 -0.00694 -0.12518 D59 -1.14379 0.00146 0.00000 -0.00644 -0.00671 -1.15050 D60 0.84658 -0.00737 0.00000 -0.05324 -0.05335 0.79323 D61 2.97331 -0.00077 0.00000 -0.01804 -0.01782 2.95549 D62 -1.88067 0.00796 0.00000 0.00352 0.00365 -1.87702 D63 2.91862 -0.00242 0.00000 0.00858 0.00901 2.92763 D64 -0.18604 0.00024 0.00000 0.01112 0.01121 -0.17484 D65 -1.97004 -0.00052 0.00000 -0.00418 -0.00393 -1.97397 D66 -2.04413 -0.00405 0.00000 -0.00537 -0.00519 -2.04932 D67 0.11341 -0.00134 0.00000 -0.01795 -0.01804 0.09537 D68 2.25265 0.00468 0.00000 0.03454 0.03497 2.28761 D69 1.13704 -0.00087 0.00000 -0.00188 -0.00200 1.13504 D70 -2.98860 0.00184 0.00000 -0.01446 -0.01486 -3.00345 D71 -0.84937 0.00786 0.00000 0.03803 0.03815 -0.81121 D72 2.05933 -0.00664 0.00000 -0.04766 -0.04772 2.01161 D73 -0.04046 -0.00067 0.00000 -0.01379 -0.01364 -0.05411 D74 -2.18934 -0.00388 0.00000 0.00586 0.00619 -2.18316 D75 1.95305 -0.00409 0.00000 -0.03688 -0.03751 1.91554 D76 -1.21284 -0.00481 0.00000 0.01653 0.01665 -1.19619 D77 2.15149 0.00283 0.00000 -0.00535 -0.00533 2.14616 D78 0.00261 -0.00038 0.00000 0.01429 0.01451 0.01711 D79 -2.13819 -0.00059 0.00000 -0.02844 -0.02919 -2.16738 D80 0.97911 -0.00130 0.00000 0.02496 0.02497 1.00408 D81 -2.00209 0.00389 0.00000 0.02036 0.02065 -1.98144 D82 2.13221 0.00068 0.00000 0.04001 0.04048 2.17269 D83 -0.00858 0.00047 0.00000 -0.00273 -0.00321 -0.01180 D84 3.10871 -0.00025 0.00000 0.05067 0.05095 -3.12352 D85 1.13301 0.00475 0.00000 0.00870 0.00878 1.14180 D86 -1.01587 0.00154 0.00000 0.02834 0.02862 -0.98725 D87 3.12652 0.00133 0.00000 -0.01439 -0.01508 3.11144 D88 -0.03937 0.00061 0.00000 0.03901 0.03908 -0.00029 D89 -2.65114 -0.00612 0.00000 -0.01798 -0.01831 -2.66945 D90 0.03434 -0.00006 0.00000 -0.01500 -0.01522 0.01912 D91 -1.18408 -0.00791 0.00000 -0.03883 -0.03869 -1.22277 D92 1.50140 -0.00185 0.00000 -0.03585 -0.03560 1.46580 D93 1.96460 -0.00891 0.00000 -0.02635 -0.02644 1.93816 D94 -1.63311 -0.00285 0.00000 -0.02337 -0.02335 -1.65645 D95 2.55137 0.00803 0.00000 0.02962 0.02993 2.58130 D96 -0.02614 0.00020 0.00000 -0.00537 -0.00509 -0.03123 D97 -2.01777 0.01092 0.00000 0.00245 0.00251 -2.01526 D98 1.68790 0.00309 0.00000 -0.03254 -0.03251 1.65539 D99 1.09630 0.01034 0.00000 0.06400 0.06257 1.15887 D100 -1.48121 0.00251 0.00000 0.02901 0.02755 -1.45366 D101 0.45263 -0.00404 0.00000 0.02364 0.02365 0.47628 D102 -0.89444 0.00389 0.00000 -0.03135 -0.03179 -0.92624 D103 0.51749 -0.00425 0.00000 -0.00511 -0.00519 0.51229 D104 -1.64128 -0.00375 0.00000 0.02282 0.02296 -1.61832 D105 -2.98836 0.00419 0.00000 -0.03216 -0.03248 -3.02084 D106 -1.57643 -0.00396 0.00000 -0.00592 -0.00588 -1.58231 D107 2.52035 -0.00636 0.00000 0.01358 0.01381 2.53416 D108 1.17328 0.00158 0.00000 -0.04141 -0.04163 1.13165 D109 2.58521 -0.00656 0.00000 -0.01516 -0.01503 2.57018 D110 -0.56988 0.00337 0.00000 0.02124 0.02117 -0.54871 D111 1.09204 -0.00150 0.00000 -0.03632 -0.03639 1.05565 D112 -0.52121 0.00400 0.00000 0.01863 0.01869 -0.50252 D113 1.50873 0.00341 0.00000 0.03015 0.03010 1.53883 D114 -3.11254 -0.00146 0.00000 -0.02741 -0.02746 -3.14000 D115 1.55740 0.00404 0.00000 0.02754 0.02762 1.58502 D116 -2.64157 0.00530 0.00000 0.02946 0.02939 -2.61218 D117 -0.97965 0.00042 0.00000 -0.02809 -0.02817 -1.00782 D118 -2.59290 0.00592 0.00000 0.02685 0.02691 -2.56599 Item Value Threshold Converged? Maximum Force 0.035162 0.000450 NO RMS Force 0.006567 0.000300 NO Maximum Displacement 0.146109 0.001800 NO RMS Displacement 0.033272 0.001200 NO Predicted change in Energy=-1.139947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697157 -0.427163 1.276875 2 1 0 -1.120111 -1.392541 1.479665 3 6 0 0.668834 -0.407485 1.262825 4 1 0 1.116598 -1.357422 1.480538 5 6 0 -1.653892 0.548009 0.954547 6 1 0 -1.790294 1.401346 1.581939 7 6 0 1.609255 0.578150 0.892449 8 1 0 1.756157 1.430245 1.522310 9 8 0 2.832499 -0.017621 0.554714 10 8 0 -2.852513 -0.001817 0.552891 11 6 0 1.141480 1.229845 -2.304946 12 6 0 -1.132272 1.319145 -2.260807 13 8 0 -0.020546 0.830352 -2.980193 14 8 0 -2.247481 1.313581 -2.719506 15 8 0 2.236549 1.168915 -2.807486 16 6 0 0.749599 1.784923 -0.961850 17 1 0 1.210910 2.733410 -0.763744 18 6 0 -0.653510 1.848206 -0.954535 19 1 0 -1.034346 2.828428 -0.741468 20 6 0 -2.716768 -0.919138 -0.568992 21 1 0 -2.309484 -0.343506 -1.372233 22 1 0 -2.059341 -1.732842 -0.318532 23 1 0 -3.689090 -1.304191 -0.815223 24 6 0 2.702765 -0.944611 -0.556047 25 1 0 2.028966 -1.746984 -0.307380 26 1 0 2.310690 -0.365351 -1.360616 27 1 0 3.670607 -1.347380 -0.792742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073298 0.000000 3 C 1.366205 2.053698 0.000000 4 H 2.048553 2.236985 1.072507 0.000000 5 C 1.403637 2.080001 2.530427 3.403373 0.000000 6 H 2.152082 2.874962 3.069367 4.008878 1.067900 7 C 2.545187 3.417292 1.411754 2.082066 3.263878 8 H 3.086900 4.030243 2.151013 2.860397 3.567791 9 O 3.625978 4.285915 2.309732 2.365700 4.539550 10 O 2.313143 2.407122 3.615031 4.295583 1.378524 11 C 4.353815 5.129813 3.953888 4.585244 4.347793 12 C 3.969145 4.620013 4.317548 5.120459 3.347423 13 O 4.490186 5.103002 4.473330 5.096820 4.269627 14 O 4.626527 5.121239 5.227419 6.007633 3.799620 15 O 5.275993 6.017299 4.637909 5.101355 5.447380 16 C 3.463859 4.421887 3.124477 3.996784 3.313504 17 H 4.218301 5.243092 3.777043 4.666970 3.991941 18 C 3.187224 4.079888 3.428326 4.397603 2.517116 19 H 3.845293 4.770468 4.170030 5.204346 2.908714 20 C 2.779945 2.640155 3.883251 4.368909 2.367149 21 H 3.102317 3.263189 3.977185 4.572130 2.576530 22 H 2.470964 2.057053 3.420555 3.669357 2.643369 23 H 3.754692 3.445863 4.910586 5.326161 3.271813 24 C 3.897027 4.354210 2.780948 2.614196 4.846676 25 H 3.418119 3.638110 2.471792 2.044707 4.519170 26 H 4.000915 4.570854 3.095142 3.237625 4.681038 27 H 4.920109 5.302532 3.757579 3.419191 5.915725 6 7 8 9 10 6 H 0.000000 7 C 3.565106 0.000000 8 H 3.547070 1.069753 0.000000 9 O 4.943569 1.401903 2.047210 0.000000 10 O 2.038656 4.512099 4.922440 5.685034 0.000000 11 C 4.871610 3.296491 3.881478 3.548714 5.063221 12 C 3.899545 4.243592 4.761023 5.043165 3.552614 13 O 4.926570 4.209182 4.877404 4.621092 4.603827 14 O 4.326564 5.334931 5.834014 6.188603 3.578396 15 O 5.961253 3.798950 4.364196 3.614888 6.209774 16 C 3.615115 2.373549 2.703702 3.144456 4.296754 17 H 4.035325 2.747144 2.687299 3.454860 5.072120 18 C 2.815256 3.185043 3.480797 4.232186 3.245078 19 H 2.829530 3.836935 3.855712 4.973186 3.604356 20 C 3.296894 4.805430 5.468108 5.733221 1.455515 21 H 3.470044 4.618956 5.296603 5.500847 2.029220 22 H 3.675230 4.501750 5.286950 5.256866 2.094026 23 H 4.083105 5.876377 6.526248 6.786981 2.065859 24 C 5.501098 2.369115 3.294780 1.452561 5.742796 25 H 5.297948 2.649904 3.676544 2.092742 5.254950 26 H 5.347702 2.541359 3.441356 2.015364 5.518362 27 H 6.558661 3.285833 4.091428 2.070343 6.795024 11 12 13 14 15 11 C 0.000000 12 C 2.275934 0.000000 13 O 1.402091 1.411513 0.000000 14 O 3.415250 1.205871 2.293623 0.000000 15 O 1.206414 3.416194 2.288871 4.487225 0.000000 16 C 1.505187 2.333598 2.361786 3.506281 2.448848 17 H 2.154259 3.119591 3.170293 4.219168 2.770643 18 C 2.329800 1.488444 2.353711 2.437557 3.499615 19 H 3.119961 2.143810 3.167331 2.771117 4.209652 20 C 4.745287 3.222232 4.017988 3.135280 5.822901 21 H 3.905706 2.222566 3.033598 2.136569 5.001378 22 H 4.792558 3.734503 4.220319 3.883397 5.750631 23 H 5.654646 3.938136 4.764618 3.543622 6.722987 24 C 3.197579 4.768470 4.055046 5.855332 3.123032 25 H 3.693157 4.817722 4.241119 5.785621 3.846569 26 H 2.191679 3.937240 3.080161 5.044037 2.110190 27 H 3.914758 5.686231 4.811660 6.768818 3.528096 16 17 18 19 20 16 C 0.000000 17 H 1.073165 0.000000 18 C 1.404555 2.072691 0.000000 19 H 2.078445 2.247376 1.072973 0.000000 20 C 4.413841 5.367094 3.473309 4.111514 0.000000 21 H 3.749215 4.714960 2.778547 3.476350 1.068845 22 H 4.547381 5.553392 3.899329 4.694111 1.075665 23 H 5.409813 6.349399 4.378556 4.912397 1.074385 24 C 3.380811 3.974495 4.384427 5.313775 5.419608 25 H 3.813066 4.577272 4.532094 5.523288 4.824496 26 H 2.686949 3.341870 3.721722 4.666137 5.119442 27 H 4.286281 4.764851 5.379213 6.290993 6.405624 21 22 23 24 25 21 H 0.000000 22 H 1.761566 0.000000 23 H 1.771013 1.756851 0.000000 24 C 5.113719 4.832739 6.407205 0.000000 25 H 4.682500 4.088346 5.757615 1.076867 0.000000 26 H 4.620240 4.696077 6.097231 1.066113 1.759995 27 H 6.091392 5.762444 7.359858 1.074693 1.757909 26 27 26 H 0.000000 27 H 1.770943 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.729352 2.164652 -0.004367 2 1 0 1.152831 2.742631 -0.803475 3 6 0 -0.636589 2.165162 0.022467 4 1 0 -1.083338 2.763994 -0.747005 5 6 0 1.683101 1.452177 0.739232 6 1 0 1.834082 1.667265 1.774294 7 6 0 -1.580519 1.434420 0.776164 8 1 0 -1.712748 1.656718 1.814177 9 8 0 -2.811856 1.393223 0.107250 10 8 0 2.872142 1.295744 0.059499 11 6 0 -1.170666 -1.752453 0.039472 12 6 0 1.103798 -1.785003 0.114480 13 8 0 -0.022847 -2.219567 -0.616405 14 8 0 2.210178 -2.217597 -0.092669 15 8 0 -2.275168 -2.167287 -0.212366 16 6 0 -0.751811 -0.766518 1.096866 17 1 0 -1.206173 -0.972103 2.047114 18 6 0 0.651391 -0.808122 1.142340 19 1 0 1.039409 -1.026469 2.118576 20 6 0 2.712327 0.657207 -1.238674 21 1 0 2.291953 -0.305866 -1.043207 22 1 0 2.057018 1.232668 -1.868334 23 1 0 3.678573 0.577465 -1.701613 24 6 0 -2.706064 0.764644 -1.197982 25 1 0 -2.030383 1.312873 -1.832445 26 1 0 -2.327235 -0.213692 -1.008393 27 1 0 -3.679508 0.731389 -1.652147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7221861 0.5682589 0.3733813 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1038.9481831092 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.506471299 A.U. after 16 cycles Convg = 0.4564D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033556013 0.002934966 0.000764219 2 1 -0.001536011 -0.000230431 -0.003373089 3 6 -0.032008512 0.002900606 0.002626765 4 1 0.001559752 -0.000387448 -0.003222162 5 6 -0.005903525 -0.003645292 -0.007318679 6 1 0.004788291 0.012177683 -0.012822670 7 6 0.007597809 -0.003983461 -0.012371564 8 1 -0.004655676 0.010738006 -0.011836298 9 8 -0.001816304 0.011163574 0.003426409 10 8 0.000597031 0.010801041 0.001691117 11 6 0.026235863 -0.002757384 -0.008068569 12 6 -0.024898973 -0.001627250 -0.006453114 13 8 0.000394070 0.011048666 0.017764723 14 8 0.025725383 -0.000671294 0.001122905 15 8 -0.027321014 0.000564453 0.003794399 16 6 0.006089493 -0.005759338 0.012880848 17 1 0.015532755 -0.008693356 0.009971967 18 6 -0.007931312 -0.004091236 0.010225887 19 1 -0.015676275 -0.007645124 0.011762029 20 6 -0.002213301 -0.002180494 -0.003316089 21 1 -0.006300450 -0.010043764 -0.001964839 22 1 -0.000917302 -0.002947575 -0.001570361 23 1 -0.003387444 0.003621187 0.001978429 24 6 0.001408078 0.000217628 -0.001432459 25 1 0.001084571 -0.003179647 -0.001981962 26 1 0.006489490 -0.011909441 -0.004453676 27 1 0.003507500 0.003584725 0.002175830 ------------------------------------------------------------------- Cartesian Forces: Max 0.033556013 RMS 0.010200421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029727767 RMS 0.005393829 Search for a saddle point. Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04182 -0.00787 -0.00493 -0.00107 0.00055 Eigenvalues --- 0.00120 0.00512 0.00554 0.00881 0.00919 Eigenvalues --- 0.01168 0.01418 0.01700 0.01732 0.02026 Eigenvalues --- 0.02173 0.02402 0.02456 0.02882 0.03327 Eigenvalues --- 0.03768 0.03812 0.03921 0.04027 0.04298 Eigenvalues --- 0.04355 0.04528 0.04888 0.05023 0.05146 Eigenvalues --- 0.05181 0.05941 0.07010 0.07800 0.08246 Eigenvalues --- 0.08923 0.10102 0.11028 0.11244 0.11480 Eigenvalues --- 0.11983 0.12693 0.13942 0.14504 0.14798 Eigenvalues --- 0.16180 0.17015 0.17589 0.18069 0.18588 Eigenvalues --- 0.21733 0.23162 0.24082 0.30389 0.30478 Eigenvalues --- 0.33794 0.35277 0.36827 0.37110 0.39507 Eigenvalues --- 0.40034 0.40120 0.40159 0.40324 0.40539 Eigenvalues --- 0.40667 0.40775 0.40999 0.41218 0.42226 Eigenvalues --- 0.44804 0.49534 0.50810 0.51482 0.54838 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.57242 0.52501 0.16627 -0.15064 -0.11616 D8 D16 D7 D33 R28 1 0.11330 -0.10505 0.10478 0.10433 0.09652 RFO step: Lambda0=1.414746071D-02 Lambda=-4.99862005D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04697830 RMS(Int)= 0.00175805 Iteration 2 RMS(Cart)= 0.00130736 RMS(Int)= 0.00091370 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00091370 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02824 0.00018 0.00000 -0.00031 -0.00031 2.02793 R2 2.58175 -0.01646 0.00000 0.00918 0.00980 2.59156 R3 2.65249 0.00859 0.00000 -0.01338 -0.01284 2.63965 R4 2.02674 0.00034 0.00000 0.00067 0.00067 2.02741 R5 2.66783 0.00695 0.00000 -0.02067 -0.02036 2.64747 R6 2.01804 0.00159 0.00000 -0.00031 -0.00031 2.01773 R7 2.60503 0.00111 0.00000 -0.00070 -0.00102 2.60402 R8 4.75666 -0.02973 0.00000 -0.01881 -0.01968 4.73698 R9 2.02154 0.00094 0.00000 -0.00203 -0.00203 2.01951 R10 2.64921 -0.00107 0.00000 -0.01859 -0.01820 2.63102 R11 4.48536 -0.02959 0.00000 0.07950 0.07903 4.56439 R12 2.74494 0.00615 0.00000 0.00550 0.00588 2.75082 R13 2.75052 0.00643 0.00000 0.00393 0.00384 2.75437 R14 2.64957 -0.00513 0.00000 -0.00498 -0.00500 2.64456 R15 2.27979 -0.01731 0.00000 -0.00429 -0.00409 2.27570 R16 2.84439 -0.00340 0.00000 -0.01167 -0.01155 2.83285 R17 4.14167 0.00307 0.00000 0.08181 0.08168 4.22335 R18 2.66737 -0.00531 0.00000 -0.00809 -0.00819 2.65918 R19 2.27877 -0.01589 0.00000 0.00108 -0.00268 2.27608 R20 2.81275 -0.00315 0.00000 -0.00481 -0.00578 2.80697 R21 4.20004 0.00330 0.00000 0.06936 0.07057 4.27061 R22 4.03753 -0.00277 0.00000 0.01013 0.01082 4.04835 R23 3.98768 -0.00270 0.00000 0.00582 0.00668 3.99436 R24 2.02799 0.00083 0.00000 -0.00116 -0.00116 2.02683 R25 2.65422 0.01925 0.00000 -0.01438 -0.01494 2.63928 R26 5.07760 0.00355 0.00000 0.07180 0.07088 5.14848 R27 2.02762 0.00092 0.00000 -0.00114 -0.00114 2.02648 R28 5.25069 0.00433 0.00000 0.14548 0.14658 5.39727 R29 2.01983 -0.00209 0.00000 0.00065 0.00132 2.02115 R30 2.03271 0.00130 0.00000 0.00113 0.00113 2.03384 R31 2.03029 0.00131 0.00000 0.00153 0.00153 2.03182 R32 2.03498 0.00123 0.00000 0.00098 0.00098 2.03597 R33 2.01466 -0.00210 0.00000 0.00312 0.00329 2.01795 R34 2.03088 0.00134 0.00000 0.00105 0.00105 2.03192 A1 1.99205 0.00008 0.00000 -0.01041 -0.01029 1.98176 A2 1.98196 -0.00377 0.00000 -0.00221 -0.00215 1.97981 A3 2.30384 0.00375 0.00000 0.01093 0.01063 2.31448 A4 1.98513 0.00029 0.00000 -0.00690 -0.00670 1.97843 A5 2.31691 0.00338 0.00000 0.00562 0.00505 2.32196 A6 1.97526 -0.00362 0.00000 -0.00065 -0.00043 1.97483 A7 2.10285 0.00289 0.00000 0.02699 0.02569 2.12855 A8 1.96326 0.00548 0.00000 0.02448 0.02447 1.98773 A9 1.83603 -0.00365 0.00000 -0.00591 -0.00551 1.83052 A10 1.95933 -0.00036 0.00000 -0.00031 -0.00158 1.95775 A11 1.65448 -0.00897 0.00000 -0.06396 -0.06373 1.59076 A12 1.90774 0.00149 0.00000 -0.00100 -0.00179 1.90595 A13 2.08647 0.00299 0.00000 0.03737 0.03438 2.12084 A14 1.92596 0.00537 0.00000 0.03783 0.03762 1.96358 A15 1.89511 -0.00330 0.00000 -0.02912 -0.02890 1.86621 A16 1.93963 -0.00033 0.00000 0.00604 0.00395 1.94358 A17 1.67573 -0.00862 0.00000 -0.06557 -0.06481 1.61092 A18 1.92185 0.00188 0.00000 -0.00568 -0.00581 1.91603 A19 1.95789 0.00490 0.00000 0.01868 0.01869 1.97658 A20 1.97671 0.00486 0.00000 0.02408 0.02394 2.00065 A21 2.13801 -0.00155 0.00000 -0.00434 -0.00421 2.13380 A22 1.89551 -0.00544 0.00000 -0.01092 -0.01080 1.88470 A23 2.02891 0.00484 0.00000 0.04440 0.04480 2.07371 A24 2.24804 0.00688 0.00000 0.01480 0.01454 2.26258 A25 2.13286 -0.00147 0.00000 -0.00165 -0.00203 2.13083 A26 1.89339 -0.00551 0.00000 -0.01386 -0.01377 1.87962 A27 1.94108 0.00442 0.00000 -0.00667 -0.00786 1.93322 A28 2.25614 0.00690 0.00000 0.01525 0.01553 2.27167 A29 1.88456 0.01309 0.00000 0.01477 0.01448 1.89904 A30 1.99908 0.00212 0.00000 -0.00475 -0.00512 1.99396 A31 1.72081 -0.00636 0.00000 -0.05000 -0.05006 1.67075 A32 1.96129 0.00132 0.00000 -0.00406 -0.00376 1.95753 A33 1.04563 0.00211 0.00000 -0.01202 -0.01168 1.03395 A34 1.95923 -0.00160 0.00000 0.01913 0.01897 1.97820 A35 1.85600 -0.00095 0.00000 0.00538 0.00498 1.86098 A36 1.96995 0.00560 0.00000 0.03376 0.03324 2.00319 A37 2.07710 -0.00780 0.00000 -0.07041 -0.07098 2.00612 A38 2.23600 0.00220 0.00000 0.03579 0.03560 2.27161 A39 1.93283 0.00212 0.00000 -0.02180 -0.02191 1.91092 A40 1.95811 0.00133 0.00000 0.00650 0.00606 1.96416 A41 1.75201 -0.00651 0.00000 -0.04541 -0.04517 1.70684 A42 1.01185 0.00231 0.00000 -0.00268 -0.00243 1.00942 A43 1.87626 -0.00101 0.00000 0.00637 0.00684 1.88310 A44 1.96582 -0.00159 0.00000 0.01669 0.01510 1.98092 A45 1.97879 0.00559 0.00000 0.03452 0.03430 2.01308 A46 2.16404 0.00189 0.00000 0.00425 0.00353 2.16757 A47 2.13996 -0.00748 0.00000 -0.03957 -0.03902 2.10094 A48 1.84976 -0.00780 0.00000 0.00547 0.00800 1.85776 A49 1.93294 0.00302 0.00000 0.00929 0.00830 1.94125 A50 1.89454 0.00088 0.00000 -0.01049 -0.01116 1.88338 A51 1.92782 0.00149 0.00000 0.00100 0.00016 1.92798 A52 1.94511 0.00281 0.00000 -0.00122 -0.00156 1.94355 A53 1.91280 -0.00051 0.00000 -0.00379 -0.00353 1.90927 A54 2.70255 -0.00198 0.00000 -0.05720 -0.06046 2.64209 A55 1.00714 -0.00300 0.00000 -0.02249 -0.02378 0.98336 A56 2.69665 0.00561 0.00000 -0.02995 -0.03570 2.66095 A57 2.13997 -0.00069 0.00000 -0.03548 -0.03802 2.10195 A58 1.93351 0.00340 0.00000 0.00503 0.00504 1.93855 A59 1.83713 -0.00785 0.00000 0.00046 0.00019 1.83732 A60 1.90409 0.00066 0.00000 -0.00899 -0.00882 1.89527 A61 1.92730 0.00124 0.00000 0.00119 0.00113 1.92843 A62 1.91251 -0.00063 0.00000 -0.00097 -0.00100 1.91152 A63 1.94831 0.00307 0.00000 0.00330 0.00347 1.95179 A64 2.73085 -0.00197 0.00000 -0.00830 -0.00827 2.72258 A65 1.04661 -0.00326 0.00000 -0.01267 -0.01261 1.03400 A66 2.75293 0.00642 0.00000 0.03649 0.03712 2.79005 A67 2.13706 -0.00064 0.00000 0.00511 0.00516 2.14222 D1 -0.02442 -0.00005 0.00000 0.00644 0.00656 -0.01786 D2 2.99025 0.00021 0.00000 -0.01459 -0.01429 2.97596 D3 -3.04594 -0.00038 0.00000 0.02583 0.02589 -3.02005 D4 -0.03128 -0.00012 0.00000 0.00479 0.00504 -0.02624 D5 2.03637 0.00944 0.00000 0.10725 0.10804 2.14441 D6 -0.33744 -0.00043 0.00000 0.04400 0.04351 -0.29393 D7 -2.41256 -0.00292 0.00000 0.03571 0.03585 -2.37671 D8 -1.22475 0.00997 0.00000 0.08751 0.08829 -1.13646 D9 2.68463 0.00009 0.00000 0.02425 0.02376 2.70839 D10 0.60950 -0.00239 0.00000 0.01596 0.01610 0.62561 D11 1.26553 -0.00912 0.00000 -0.10055 -0.10184 1.16369 D12 -2.73632 -0.00096 0.00000 -0.01457 -0.01362 -2.74994 D13 -0.62844 0.00256 0.00000 -0.01681 -0.01670 -0.64514 D14 -2.00244 -0.00865 0.00000 -0.12184 -0.12301 -2.12545 D15 0.27889 -0.00049 0.00000 -0.03587 -0.03478 0.24411 D16 2.38677 0.00303 0.00000 -0.03810 -0.03786 2.34891 D17 -0.97632 0.00456 0.00000 0.03381 0.03446 -0.94186 D18 2.86858 -0.00568 0.00000 -0.03533 -0.03468 2.83390 D19 1.05634 0.00428 0.00000 0.04048 0.04125 1.09759 D20 1.66066 0.00426 0.00000 0.00364 0.00375 1.66440 D21 -0.43581 0.00318 0.00000 0.00622 0.00613 -0.42968 D22 -2.54223 -0.00017 0.00000 -0.01071 -0.01041 -2.55264 D23 1.60961 0.00509 0.00000 0.00770 0.00700 1.61661 D24 -2.46898 0.00292 0.00000 0.00661 0.00703 -2.46195 D25 1.71773 0.00185 0.00000 0.00919 0.00941 1.72714 D26 -0.38869 -0.00151 0.00000 -0.00775 -0.00713 -0.39581 D27 -2.52003 0.00376 0.00000 0.01066 0.01028 -2.50975 D28 -0.45126 -0.00093 0.00000 -0.02142 -0.02112 -0.47238 D29 -2.54773 -0.00200 0.00000 -0.01884 -0.01874 -2.56647 D30 1.62904 -0.00536 0.00000 -0.03577 -0.03528 1.59376 D31 -0.50230 -0.00010 0.00000 -0.01736 -0.01787 -0.52018 D32 1.04507 -0.00341 0.00000 -0.02463 -0.02448 1.02060 D33 -2.88175 0.00543 0.00000 0.06816 0.06813 -2.81362 D34 -1.04675 -0.00393 0.00000 -0.00888 -0.00855 -1.05531 D35 -1.59135 -0.00466 0.00000 0.02200 0.02251 -1.56884 D36 2.60886 0.00018 0.00000 0.03190 0.03187 2.64073 D37 0.52910 -0.00328 0.00000 0.02236 0.02234 0.55144 D38 -1.60372 -0.00553 0.00000 -0.01949 -0.01955 -1.62327 D39 2.52844 -0.00272 0.00000 0.02194 0.02187 2.55031 D40 0.44546 0.00212 0.00000 0.03184 0.03123 0.47669 D41 -1.63430 -0.00134 0.00000 0.02230 0.02169 -1.61260 D42 2.51606 -0.00359 0.00000 -0.01955 -0.02019 2.49587 D43 0.51908 0.00101 0.00000 0.04667 0.04695 0.56603 D44 -1.56390 0.00585 0.00000 0.05657 0.05631 -1.50759 D45 2.63953 0.00239 0.00000 0.04704 0.04677 2.68630 D46 0.50670 0.00014 0.00000 0.00518 0.00489 0.51159 D47 -1.06576 -0.00037 0.00000 -0.01093 -0.01099 -1.07675 D48 1.01765 -0.00173 0.00000 -0.00658 -0.00686 1.01079 D49 3.11064 -0.00215 0.00000 -0.00707 -0.00719 3.10345 D50 -1.05466 0.00151 0.00000 -0.00715 -0.00676 -1.06141 D51 1.03660 0.00027 0.00000 0.00242 0.00297 1.03957 D52 3.13725 0.00205 0.00000 -0.00325 -0.00345 3.13381 D53 -2.89977 0.00173 0.00000 -0.00076 -0.00144 -2.90121 D54 0.18554 -0.00012 0.00000 -0.00831 -0.00858 0.17695 D55 1.95040 0.00045 0.00000 0.01058 0.00988 1.96028 D56 2.05201 0.00364 0.00000 0.00346 0.00354 2.05555 D57 -2.28744 -0.00411 0.00000 -0.05010 -0.05046 -2.33790 D58 -0.12518 0.00123 0.00000 0.00782 0.00806 -0.11712 D59 -1.15050 0.00124 0.00000 -0.00561 -0.00520 -1.15570 D60 0.79323 -0.00650 0.00000 -0.05917 -0.05920 0.73403 D61 2.95549 -0.00116 0.00000 -0.00125 -0.00068 2.95481 D62 -1.87702 0.00550 0.00000 0.05427 0.05390 -1.82312 D63 2.92763 -0.00184 0.00000 0.00104 0.00159 2.92922 D64 -0.17484 0.00011 0.00000 0.00700 0.00714 -0.16770 D65 -1.97397 -0.00096 0.00000 -0.02982 -0.02969 -2.00366 D66 -2.04932 -0.00326 0.00000 -0.00201 -0.00156 -2.05088 D67 0.09537 -0.00096 0.00000 -0.00333 -0.00321 0.09216 D68 2.28761 0.00436 0.00000 0.05711 0.05794 2.34555 D69 1.13504 -0.00084 0.00000 0.00509 0.00520 1.14024 D70 -3.00345 0.00146 0.00000 0.00377 0.00355 -2.99991 D71 -0.81121 0.00678 0.00000 0.06421 0.06470 -0.74651 D72 2.01161 -0.00532 0.00000 0.06362 0.06203 2.07364 D73 -0.05411 -0.00016 0.00000 -0.01645 -0.01625 -0.07035 D74 -2.18316 -0.00295 0.00000 0.00239 0.00270 -2.18045 D75 1.91554 -0.00399 0.00000 -0.04775 -0.04790 1.86765 D76 -1.19619 -0.00396 0.00000 -0.01739 -0.01716 -1.21335 D77 2.14616 0.00272 0.00000 -0.02128 -0.02164 2.12453 D78 0.01711 -0.00007 0.00000 -0.00245 -0.00269 0.01442 D79 -2.16738 -0.00111 0.00000 -0.05258 -0.05329 -2.22066 D80 1.00408 -0.00108 0.00000 -0.02223 -0.02256 0.98152 D81 -1.98144 0.00358 0.00000 0.02779 0.02866 -1.95279 D82 2.17269 0.00079 0.00000 0.04663 0.04761 2.22030 D83 -0.01180 -0.00025 0.00000 -0.00350 -0.00299 -0.01479 D84 -3.12352 -0.00022 0.00000 0.02685 0.02774 -3.09579 D85 1.14180 0.00374 0.00000 -0.02979 -0.02997 1.11183 D86 -0.98725 0.00094 0.00000 -0.01096 -0.01102 -0.99827 D87 3.11144 -0.00010 0.00000 -0.06109 -0.06162 3.04983 D88 -0.00029 -0.00007 0.00000 -0.03074 -0.03089 -0.03117 D89 -2.66945 -0.00707 0.00000 -0.05977 -0.06063 -2.73008 D90 0.01912 -0.00032 0.00000 -0.01996 -0.01986 -0.00074 D91 -1.22277 -0.00902 0.00000 -0.08721 -0.08580 -1.30857 D92 1.46580 -0.00227 0.00000 -0.04740 -0.04502 1.42078 D93 1.93816 -0.00931 0.00000 -0.02757 -0.02805 1.91011 D94 -1.65645 -0.00256 0.00000 0.01224 0.01272 -1.64373 D95 2.58130 0.00686 0.00000 0.00322 0.00269 2.58399 D96 -0.03123 0.00060 0.00000 0.03768 0.03910 0.00787 D97 -2.01526 0.00898 0.00000 0.00787 0.00730 -2.00796 D98 1.65539 0.00272 0.00000 0.04233 0.04372 1.69911 D99 1.15887 0.00878 0.00000 0.03963 0.03824 1.19712 D100 -1.45366 0.00252 0.00000 0.07410 0.07465 -1.37900 D101 0.47628 -0.00285 0.00000 -0.07998 -0.07766 0.39862 D102 -0.92624 0.00278 0.00000 0.09342 0.09114 -0.83510 D103 0.51229 -0.00360 0.00000 -0.04248 -0.04335 0.46894 D104 -1.61832 -0.00264 0.00000 -0.09492 -0.09258 -1.71090 D105 -3.02084 0.00300 0.00000 0.07848 0.07622 -2.94462 D106 -1.58231 -0.00339 0.00000 -0.05742 -0.05827 -1.64058 D107 2.53416 -0.00496 0.00000 -0.08995 -0.08713 2.44704 D108 1.13165 0.00068 0.00000 0.08346 0.08167 1.21332 D109 2.57018 -0.00571 0.00000 -0.05245 -0.05281 2.51736 D110 -0.54871 0.00283 0.00000 -0.00587 -0.00538 -0.55409 D111 1.05565 -0.00308 0.00000 0.02947 0.02940 1.08505 D112 -0.50252 0.00343 0.00000 0.02928 0.02931 -0.47321 D113 1.53883 0.00295 0.00000 0.00100 0.00133 1.54016 D114 -3.14000 -0.00296 0.00000 0.03635 0.03611 -3.10389 D115 1.58502 0.00355 0.00000 0.03616 0.03602 1.62104 D116 -2.61218 0.00513 0.00000 0.00288 0.00325 -2.60893 D117 -1.00782 -0.00078 0.00000 0.03822 0.03803 -0.96979 D118 -2.56599 0.00573 0.00000 0.03803 0.03794 -2.52805 Item Value Threshold Converged? Maximum Force 0.029728 0.000450 NO RMS Force 0.005394 0.000300 NO Maximum Displacement 0.250453 0.001800 NO RMS Displacement 0.046905 0.001200 NO Predicted change in Energy=-1.570443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697840 -0.428943 1.246551 2 1 0 -1.120727 -1.402244 1.406141 3 6 0 0.673529 -0.420772 1.246316 4 1 0 1.104648 -1.387131 1.423278 5 6 0 -1.649387 0.546852 0.940684 6 1 0 -1.756598 1.434319 1.524612 7 6 0 1.623834 0.554126 0.915796 8 1 0 1.736231 1.444211 1.496476 9 8 0 2.859712 0.003761 0.586965 10 8 0 -2.865849 0.035144 0.544172 11 6 0 1.126721 1.211018 -2.305447 12 6 0 -1.152017 1.318953 -2.242190 13 8 0 -0.047804 0.824996 -2.961128 14 8 0 -2.266585 1.314595 -2.698724 15 8 0 2.209400 1.132605 -2.826862 16 6 0 0.746654 1.779848 -0.971576 17 1 0 1.247842 2.700312 -0.743698 18 6 0 -0.647968 1.852070 -0.950643 19 1 0 -1.054119 2.811430 -0.696388 20 6 0 -2.795265 -0.910951 -0.562342 21 1 0 -2.377443 -0.377977 -1.390165 22 1 0 -2.181023 -1.758456 -0.311783 23 1 0 -3.794657 -1.245055 -0.775962 24 6 0 2.795599 -0.925378 -0.531772 25 1 0 2.161500 -1.765470 -0.301710 26 1 0 2.389573 -0.361589 -1.342694 27 1 0 3.790143 -1.273770 -0.745455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073134 0.000000 3 C 1.371393 2.051386 0.000000 4 H 2.048980 2.225492 1.072860 0.000000 5 C 1.396844 2.072464 2.534886 3.399691 0.000000 6 H 2.161027 2.909374 3.069907 4.019649 1.067738 7 C 2.542832 3.405941 1.400982 2.072575 3.273324 8 H 3.081537 4.033940 2.161036 2.901853 3.546346 9 O 3.643962 4.300208 2.322578 2.390449 4.555441 10 O 2.325721 2.419613 3.637041 4.308195 1.377986 11 C 4.316849 5.065179 3.934862 4.544695 4.322645 12 C 3.928451 4.551506 4.304525 5.084396 3.312733 13 O 4.438409 5.018445 4.446891 5.044270 4.226886 14 O 4.589780 5.054119 5.217194 5.971217 3.770365 15 O 5.242439 5.952605 4.621976 5.062927 5.424735 16 C 3.447522 4.389346 3.125239 3.986633 3.304245 17 H 4.187959 5.202200 3.745818 4.628550 3.983524 18 C 3.167517 4.045798 3.426192 4.381733 2.506701 19 H 3.794992 4.709576 4.148011 5.175053 2.857037 20 C 2.811337 2.630660 3.942594 4.402131 2.386904 21 H 3.126649 3.232303 4.032530 4.588988 2.611174 22 H 2.529000 2.049970 3.516467 3.734160 2.676893 23 H 3.787726 3.454878 4.973302 5.372153 3.280241 24 C 3.951328 4.395511 2.814144 2.625785 4.908512 25 H 3.515571 3.717755 2.533507 2.058072 4.627444 26 H 4.029993 4.578347 3.106652 3.217665 4.727820 27 H 4.982350 5.363069 3.795793 3.453713 5.978814 6 7 8 9 10 6 H 0.000000 7 C 3.545803 0.000000 8 H 3.492957 1.068678 0.000000 9 O 4.923007 1.392274 2.040666 0.000000 10 O 2.037005 4.534832 4.906271 5.725807 0.000000 11 C 4.799244 3.324911 3.857525 3.581448 5.044167 12 C 3.816755 4.273545 4.726022 5.082108 3.514142 13 O 4.838710 4.230636 4.841119 4.660154 4.566439 14 O 4.255700 5.364553 5.799917 6.228399 3.537299 15 O 5.895379 3.832103 4.360302 3.653958 6.190835 16 C 3.551988 2.415370 2.680148 3.169944 4.288550 17 H 3.971728 2.738869 2.614324 3.411770 5.067956 18 C 2.744168 3.213929 3.440806 4.252564 3.233370 19 H 2.706058 3.855644 3.803155 4.984784 3.539649 20 C 3.306735 4.884647 5.506358 5.842634 1.457549 21 H 3.487949 4.711315 5.345594 5.610932 2.037367 22 H 3.707600 4.618649 5.373244 5.414994 2.102058 23 H 4.077421 5.954758 6.556435 6.906354 2.060181 24 C 5.524435 2.378532 3.294085 1.455671 5.842282 25 H 5.378252 2.674309 3.703563 2.099386 5.406660 26 H 5.351398 2.554539 3.427631 2.019430 5.597957 27 H 6.576723 3.285400 4.078263 2.067155 6.904971 11 12 13 14 15 11 C 0.000000 12 C 2.282170 0.000000 13 O 1.399442 1.407179 0.000000 14 O 3.417590 1.204451 2.287259 0.000000 15 O 1.204249 3.416971 2.282021 4.481515 0.000000 16 C 1.499077 2.330631 2.345469 3.504156 2.449619 17 H 2.161418 3.148484 3.180016 4.253649 2.778825 18 C 2.322922 1.485386 2.336050 2.442250 3.493191 19 H 3.147452 2.150948 3.176104 2.778478 4.243575 20 C 4.787812 3.239540 4.039335 3.129966 5.860959 21 H 3.954973 2.259908 3.056516 2.142292 5.038362 22 H 4.871719 3.775682 4.271285 3.892102 5.827493 23 H 5.708903 3.963269 4.806138 3.547369 6.775556 24 C 3.239639 4.852445 4.129228 5.944650 3.137891 25 H 3.734328 4.925294 4.320190 5.902577 3.844154 26 H 2.234900 4.021961 3.157232 5.131102 2.113724 27 H 3.962519 5.778181 4.903454 6.870142 3.552695 16 17 18 19 20 16 C 0.000000 17 H 1.072553 0.000000 18 C 1.396648 2.087208 0.000000 19 H 2.093484 2.305127 1.072369 0.000000 20 C 4.466886 5.424096 3.520787 4.111651 0.000000 21 H 3.819871 4.799632 2.856111 3.522049 1.069545 22 H 4.639636 5.641301 3.974204 4.722467 1.076262 23 H 5.460019 6.402636 4.418636 4.896115 1.075194 24 C 3.421966 3.947922 4.443852 5.367603 5.590966 25 H 3.875537 4.579665 4.626102 5.607494 5.036631 26 H 2.724457 3.322285 3.778974 4.727026 5.271934 27 H 4.317237 4.717692 5.432293 6.337045 6.597937 21 22 23 24 25 21 H 0.000000 22 H 1.762729 0.000000 23 H 1.771317 1.755807 0.000000 24 C 5.272273 5.050662 6.602522 0.000000 25 H 4.869484 4.342540 5.997628 1.077388 0.000000 26 H 4.767281 4.889209 6.272670 1.067854 1.762540 27 H 6.265558 6.006481 7.584916 1.075247 1.758169 26 27 26 H 0.000000 27 H 1.774927 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.663177 2.155199 -0.025654 2 1 0 1.068836 2.707167 -0.851722 3 6 0 -0.707833 2.133101 -0.001969 4 1 0 -1.156057 2.686507 -0.804381 5 6 0 1.632854 1.487481 0.726047 6 1 0 1.750299 1.655480 1.773925 7 6 0 -1.639533 1.417609 0.761415 8 1 0 -1.741594 1.578605 1.812955 9 8 0 -2.881814 1.327968 0.139219 10 8 0 2.843650 1.353367 0.081973 11 6 0 -1.107889 -1.781266 0.026846 12 6 0 1.171784 -1.737310 0.124102 13 8 0 0.064958 -2.203852 -0.608992 14 8 0 2.289476 -2.136438 -0.081238 15 8 0 -2.187823 -2.238681 -0.246520 16 6 0 -0.728411 -0.795039 1.090136 17 1 0 -1.216091 -0.973261 2.028632 18 6 0 0.667016 -0.786877 1.147947 19 1 0 1.086971 -0.944833 2.121941 20 6 0 2.765729 0.733851 -1.235061 21 1 0 2.362849 -0.245567 -1.085549 22 1 0 2.135819 1.302894 -1.896682 23 1 0 3.761053 0.690304 -1.639383 24 6 0 -2.824692 0.692151 -1.169006 25 1 0 -2.206189 1.256321 -1.847190 26 1 0 -2.403476 -0.273435 -0.994270 27 1 0 -3.823214 0.627505 -1.562618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7291184 0.5576051 0.3698086 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1037.2376051329 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.522113508 A.U. after 16 cycles Convg = 0.3559D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019056080 0.005333098 -0.000267774 2 1 -0.001194954 -0.000438437 -0.004480779 3 6 -0.018499966 0.005278951 0.000067593 4 1 0.001244673 -0.000566362 -0.004328306 5 6 -0.001945311 -0.007239004 -0.002468653 6 1 0.005591598 0.010152416 -0.012266687 7 6 0.004025098 -0.007565711 -0.002793654 8 1 -0.005819056 0.009582634 -0.011794676 9 8 0.000172725 0.007867411 0.002787997 10 8 -0.000833067 0.007857480 0.001728206 11 6 0.019511232 -0.003284572 -0.007863156 12 6 -0.019822361 -0.002854514 -0.006907672 13 8 0.000182699 0.006944778 0.011861418 14 8 0.023499636 -0.000036027 0.002624147 15 8 -0.022782224 0.000491822 0.004496119 16 6 -0.001885860 0.001601247 0.006436429 17 1 0.013173140 -0.009417714 0.010085958 18 6 -0.000696375 0.001724648 0.006390215 19 1 -0.013147969 -0.008381089 0.012255293 20 6 -0.001927967 -0.000943259 -0.001115700 21 1 -0.006256401 -0.009232080 -0.001545437 22 1 -0.000984823 -0.002165126 -0.000646402 23 1 -0.002438774 0.003711899 0.001475361 24 6 0.000693837 0.001379375 -0.000024979 25 1 0.001192445 -0.002315380 -0.001231902 26 1 0.007289126 -0.011257490 -0.004247113 27 1 0.002602818 0.003771004 0.001774155 ------------------------------------------------------------------- Cartesian Forces: Max 0.023499636 RMS 0.007907183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023146977 RMS 0.004208422 Search for a saddle point. Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04531 -0.00754 -0.00405 -0.00130 0.00052 Eigenvalues --- 0.00258 0.00521 0.00583 0.00880 0.00919 Eigenvalues --- 0.01165 0.01453 0.01696 0.01716 0.02007 Eigenvalues --- 0.02169 0.02400 0.02499 0.02871 0.03309 Eigenvalues --- 0.03752 0.03788 0.03894 0.04015 0.04262 Eigenvalues --- 0.04348 0.04512 0.04878 0.05009 0.05125 Eigenvalues --- 0.05146 0.05926 0.07005 0.07777 0.08147 Eigenvalues --- 0.08912 0.10093 0.11002 0.11233 0.11470 Eigenvalues --- 0.11983 0.12688 0.13922 0.14492 0.14763 Eigenvalues --- 0.16156 0.16954 0.17532 0.18039 0.18512 Eigenvalues --- 0.21664 0.23131 0.24088 0.30382 0.30451 Eigenvalues --- 0.33756 0.35219 0.36814 0.37099 0.39490 Eigenvalues --- 0.40033 0.40118 0.40159 0.40326 0.40538 Eigenvalues --- 0.40666 0.40775 0.41000 0.41216 0.42199 Eigenvalues --- 0.44824 0.49433 0.50607 0.51394 0.54840 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D8 1 0.54763 0.52975 0.17570 -0.16659 0.12355 D18 D11 D33 R28 D7 1 -0.11335 -0.11173 0.11072 0.10816 0.10580 RFO step: Lambda0=4.576373557D-03 Lambda=-4.29046064D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.05180205 RMS(Int)= 0.00118290 Iteration 2 RMS(Cart)= 0.00131251 RMS(Int)= 0.00046207 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00046207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02793 0.00020 0.00000 -0.00115 -0.00115 2.02678 R2 2.59156 -0.00879 0.00000 0.00904 0.00951 2.60107 R3 2.63965 0.00195 0.00000 -0.00638 -0.00603 2.63362 R4 2.02741 0.00030 0.00000 0.00079 0.00079 2.02820 R5 2.64747 0.00124 0.00000 -0.02376 -0.02346 2.62401 R6 2.01773 0.00117 0.00000 0.00162 0.00162 2.01935 R7 2.60402 0.00125 0.00000 0.02153 0.02171 2.62573 R8 4.73698 -0.02315 0.00000 -0.18210 -0.18187 4.55511 R9 2.01951 0.00096 0.00000 -0.00201 -0.00201 2.01750 R10 2.63102 0.00044 0.00000 -0.02413 -0.02411 2.60690 R11 4.56439 -0.02187 0.00000 0.10785 0.10700 4.67139 R12 2.75082 0.00382 0.00000 0.00545 0.00559 2.75641 R13 2.75437 0.00344 0.00000 -0.00162 -0.00123 2.75314 R14 2.64456 -0.00362 0.00000 0.00291 0.00304 2.64760 R15 2.27570 -0.01443 0.00000 0.00069 0.00081 2.27651 R16 2.83285 -0.00088 0.00000 -0.01190 -0.01181 2.82104 R17 4.22335 0.00312 0.00000 0.07018 0.07004 4.29339 R18 2.65918 -0.00390 0.00000 -0.01450 -0.01446 2.64472 R19 2.27608 -0.01466 0.00000 -0.01445 -0.01396 2.26212 R20 2.80697 -0.00074 0.00000 0.01752 0.01748 2.82446 R21 4.27061 0.00334 0.00000 0.01557 0.01566 4.28627 R22 4.04835 -0.00270 0.00000 -0.02598 -0.02534 4.02300 R23 3.99436 -0.00237 0.00000 0.00099 0.00128 3.99564 R24 2.02683 0.00022 0.00000 -0.00128 -0.00128 2.02555 R25 2.63928 0.00954 0.00000 -0.00880 -0.00936 2.62992 R26 5.14848 0.00348 0.00000 0.07189 0.07176 5.22023 R27 2.02648 0.00039 0.00000 -0.00074 -0.00074 2.02574 R28 5.39727 0.00371 0.00000 0.00082 -0.00028 5.39699 R29 2.02115 -0.00120 0.00000 -0.00277 -0.00280 2.01835 R30 2.03384 0.00099 0.00000 0.00166 0.00166 2.03550 R31 2.03182 0.00082 0.00000 0.00097 0.00097 2.03279 R32 2.03597 0.00084 0.00000 -0.00011 -0.00011 2.03586 R33 2.01795 -0.00155 0.00000 0.00316 0.00345 2.02140 R34 2.03192 0.00083 0.00000 0.00034 0.00034 2.03226 A1 1.98176 0.00049 0.00000 -0.00563 -0.00561 1.97615 A2 1.97981 -0.00301 0.00000 -0.00111 -0.00119 1.97862 A3 2.31448 0.00258 0.00000 0.00626 0.00630 2.32077 A4 1.97843 0.00060 0.00000 0.00303 0.00297 1.98140 A5 2.32196 0.00239 0.00000 -0.00783 -0.00785 2.31411 A6 1.97483 -0.00294 0.00000 0.00485 0.00491 1.97974 A7 2.12855 0.00221 0.00000 0.00981 0.00980 2.13834 A8 1.98773 0.00435 0.00000 0.00544 0.00544 1.99317 A9 1.83052 -0.00303 0.00000 0.01523 0.01489 1.84541 A10 1.95775 -0.00066 0.00000 -0.01235 -0.01226 1.94549 A11 1.59076 -0.00773 0.00000 -0.03683 -0.03641 1.55435 A12 1.90595 0.00165 0.00000 0.01565 0.01504 1.92099 A13 2.12084 0.00222 0.00000 0.02667 0.02329 2.14413 A14 1.96358 0.00461 0.00000 0.04208 0.04126 2.00484 A15 1.86621 -0.00308 0.00000 -0.04802 -0.04797 1.81824 A16 1.94358 -0.00044 0.00000 0.00758 0.00584 1.94942 A17 1.61092 -0.00736 0.00000 -0.05354 -0.05317 1.55775 A18 1.91603 0.00139 0.00000 -0.00386 -0.00328 1.91275 A19 1.97658 0.00369 0.00000 0.01659 0.01611 1.99269 A20 2.00065 0.00352 0.00000 0.00468 0.00541 2.00606 A21 2.13380 -0.00127 0.00000 -0.00446 -0.00422 2.12958 A22 1.88470 -0.00342 0.00000 -0.00564 -0.00574 1.87897 A23 2.07371 0.00451 0.00000 0.02863 0.02837 2.10208 A24 2.26258 0.00461 0.00000 0.01004 0.00992 2.27249 A25 2.13083 -0.00078 0.00000 0.00119 0.00131 2.13215 A26 1.87962 -0.00323 0.00000 -0.00433 -0.00459 1.87503 A27 1.93322 0.00416 0.00000 0.04916 0.04947 1.98269 A28 2.27167 0.00393 0.00000 0.00242 0.00247 2.27415 A29 1.89904 0.00786 0.00000 0.00745 0.00745 1.90649 A30 1.99396 0.00136 0.00000 -0.01278 -0.01306 1.98090 A31 1.67075 -0.00562 0.00000 -0.03110 -0.03089 1.63986 A32 1.95753 0.00101 0.00000 -0.00563 -0.00558 1.95195 A33 1.03395 0.00138 0.00000 -0.01508 -0.01499 1.01896 A34 1.97820 -0.00089 0.00000 0.01108 0.01075 1.98894 A35 1.86098 -0.00039 0.00000 0.01053 0.01041 1.87139 A36 2.00319 0.00444 0.00000 0.02455 0.02400 2.02719 A37 2.00612 -0.00713 0.00000 -0.04581 -0.04588 1.96024 A38 2.27161 0.00265 0.00000 0.01842 0.01818 2.28978 A39 1.91092 0.00122 0.00000 0.01938 0.01905 1.92996 A40 1.96416 0.00145 0.00000 0.01343 0.01265 1.97682 A41 1.70684 -0.00570 0.00000 -0.04985 -0.04947 1.65736 A42 1.00942 0.00113 0.00000 0.01156 0.01152 1.02094 A43 1.88310 -0.00074 0.00000 -0.00705 -0.00676 1.87634 A44 1.98092 -0.00085 0.00000 0.00503 0.00527 1.98619 A45 2.01308 0.00435 0.00000 0.01833 0.01834 2.03143 A46 2.16757 0.00228 0.00000 0.04432 0.04447 2.21204 A47 2.10094 -0.00667 0.00000 -0.06331 -0.06351 2.03744 A48 1.85776 -0.00614 0.00000 -0.01257 -0.01293 1.84483 A49 1.94125 0.00232 0.00000 0.00594 0.00627 1.94751 A50 1.88338 0.00037 0.00000 -0.00092 -0.00101 1.88237 A51 1.92798 0.00150 0.00000 0.00472 0.00464 1.93262 A52 1.94355 0.00206 0.00000 0.00214 0.00236 1.94591 A53 1.90927 -0.00020 0.00000 0.00041 0.00036 1.90963 A54 2.64209 -0.00074 0.00000 -0.01378 -0.01342 2.62867 A55 0.98336 -0.00290 0.00000 0.00289 0.00316 0.98653 A56 2.66095 0.00413 0.00000 0.01483 0.01499 2.67594 A57 2.10195 -0.00016 0.00000 -0.01919 -0.01883 2.08312 A58 1.93855 0.00250 0.00000 0.00193 0.00188 1.94043 A59 1.83732 -0.00583 0.00000 -0.00066 -0.00060 1.83672 A60 1.89527 0.00018 0.00000 -0.00918 -0.00918 1.88608 A61 1.92843 0.00119 0.00000 0.00380 0.00352 1.93195 A62 1.91152 -0.00023 0.00000 0.00242 0.00242 1.91394 A63 1.95179 0.00209 0.00000 0.00136 0.00158 1.95337 A64 2.72258 -0.00100 0.00000 -0.00500 -0.00507 2.71750 A65 1.03400 -0.00268 0.00000 -0.01262 -0.01263 1.02137 A66 2.79005 0.00524 0.00000 0.02955 0.02993 2.81999 A67 2.14222 -0.00029 0.00000 0.00864 0.00862 2.15084 D1 -0.01786 0.00000 0.00000 0.02431 0.02475 0.00690 D2 2.97596 0.00027 0.00000 0.02536 0.02566 3.00162 D3 -3.02005 -0.00028 0.00000 0.02924 0.02985 -2.99021 D4 -0.02624 -0.00001 0.00000 0.03029 0.03075 0.00451 D5 2.14441 0.00919 0.00000 0.06714 0.06739 2.21180 D6 -0.29393 0.00081 0.00000 0.06791 0.06796 -0.22597 D7 -2.37671 -0.00163 0.00000 0.03570 0.03614 -2.34057 D8 -1.13646 0.00968 0.00000 0.06194 0.06202 -1.07444 D9 2.70839 0.00130 0.00000 0.06271 0.06260 2.77099 D10 0.62561 -0.00113 0.00000 0.03050 0.03077 0.65638 D11 1.16369 -0.00935 0.00000 -0.11198 -0.11271 1.05098 D12 -2.74994 -0.00136 0.00000 -0.01160 -0.00996 -2.75991 D13 -0.64514 0.00107 0.00000 -0.02295 -0.02232 -0.66746 D14 -2.12545 -0.00885 0.00000 -0.11104 -0.11193 -2.23738 D15 0.24411 -0.00087 0.00000 -0.01066 -0.00919 0.23492 D16 2.34891 0.00157 0.00000 -0.02201 -0.02154 2.32737 D17 -0.94186 0.00390 0.00000 -0.00866 -0.00861 -0.95047 D18 2.83390 -0.00458 0.00000 -0.01620 -0.01621 2.81769 D19 1.09759 0.00388 0.00000 0.02432 0.02415 1.12174 D20 1.66440 0.00270 0.00000 -0.02470 -0.02458 1.63982 D21 -0.42968 0.00186 0.00000 -0.03775 -0.03782 -0.46751 D22 -2.55264 -0.00053 0.00000 -0.03611 -0.03600 -2.58864 D23 1.61661 0.00402 0.00000 0.01001 0.01051 1.62712 D24 -2.46195 0.00185 0.00000 -0.02354 -0.02354 -2.48549 D25 1.72714 0.00101 0.00000 -0.03659 -0.03678 1.69037 D26 -0.39581 -0.00138 0.00000 -0.03495 -0.03495 -0.43077 D27 -2.50975 0.00317 0.00000 0.01117 0.01156 -2.49819 D28 -0.47238 -0.00158 0.00000 -0.04840 -0.04853 -0.52091 D29 -2.56647 -0.00243 0.00000 -0.06145 -0.06177 -2.62824 D30 1.59376 -0.00482 0.00000 -0.05981 -0.05995 1.53381 D31 -0.52018 -0.00027 0.00000 -0.01369 -0.01343 -0.53361 D32 1.02060 -0.00311 0.00000 -0.03681 -0.03716 0.98343 D33 -2.81362 0.00497 0.00000 0.05984 0.05993 -2.75369 D34 -1.05531 -0.00312 0.00000 -0.00076 -0.00055 -1.05586 D35 -1.56884 -0.00297 0.00000 0.00058 0.00149 -1.56735 D36 2.64073 0.00076 0.00000 0.01011 0.01057 2.65130 D37 0.55144 -0.00167 0.00000 0.00058 0.00126 0.55270 D38 -1.62327 -0.00443 0.00000 -0.02213 -0.02157 -1.64484 D39 2.55031 -0.00168 0.00000 0.00517 0.00489 2.55520 D40 0.47669 0.00205 0.00000 0.01470 0.01398 0.49067 D41 -1.61260 -0.00038 0.00000 0.00518 0.00467 -1.60794 D42 2.49587 -0.00314 0.00000 -0.01754 -0.01816 2.47771 D43 0.56603 0.00154 0.00000 0.01973 0.02019 0.58621 D44 -1.50759 0.00527 0.00000 0.02925 0.02927 -1.47832 D45 2.68630 0.00284 0.00000 0.01973 0.01996 2.70626 D46 0.51159 0.00008 0.00000 -0.00298 -0.00287 0.50873 D47 -1.07675 -0.00079 0.00000 -0.00400 -0.00427 -1.08102 D48 1.01079 -0.00152 0.00000 0.00118 0.00060 1.01139 D49 3.10345 -0.00216 0.00000 -0.00226 -0.00250 3.10095 D50 -1.06141 0.00155 0.00000 0.02029 0.02068 -1.04073 D51 1.03957 0.00087 0.00000 0.02157 0.02178 1.06135 D52 3.13381 0.00225 0.00000 0.02504 0.02534 -3.12404 D53 -2.90121 0.00107 0.00000 -0.00808 -0.00835 -2.90956 D54 0.17695 -0.00009 0.00000 -0.00861 -0.00850 0.16846 D55 1.96028 0.00051 0.00000 0.01134 0.01129 1.97158 D56 2.05555 0.00274 0.00000 0.00978 0.00934 2.06490 D57 -2.33790 -0.00402 0.00000 -0.03002 -0.03045 -2.36835 D58 -0.11712 0.00081 0.00000 0.01769 0.01751 -0.09961 D59 -1.15570 0.00114 0.00000 0.00842 0.00842 -1.14728 D60 0.73403 -0.00562 0.00000 -0.03137 -0.03137 0.70266 D61 2.95481 -0.00079 0.00000 0.01634 0.01658 2.97140 D62 -1.82312 0.00395 0.00000 0.04071 0.04066 -1.78246 D63 2.92922 -0.00155 0.00000 -0.01741 -0.01691 2.91230 D64 -0.16770 -0.00004 0.00000 -0.00245 -0.00232 -0.17002 D65 -2.00366 -0.00098 0.00000 -0.00945 -0.00888 -2.01254 D66 -2.05088 -0.00247 0.00000 -0.01059 -0.01013 -2.06101 D67 0.09216 -0.00040 0.00000 0.01329 0.01297 0.10512 D68 2.34555 0.00414 0.00000 0.03582 0.03603 2.38159 D69 1.14024 -0.00060 0.00000 0.00607 0.00614 1.14638 D70 -2.99991 0.00146 0.00000 0.02995 0.02924 -2.97067 D71 -0.74651 0.00600 0.00000 0.05248 0.05230 -0.69421 D72 2.07364 -0.00321 0.00000 -0.02440 -0.02413 2.04951 D73 -0.07035 -0.00038 0.00000 0.02222 0.02238 -0.04797 D74 -2.18045 -0.00232 0.00000 -0.00563 -0.00493 -2.18539 D75 1.86765 -0.00393 0.00000 -0.02072 -0.02078 1.84686 D76 -1.21335 -0.00290 0.00000 -0.00583 -0.00599 -1.21934 D77 2.12453 0.00174 0.00000 0.00986 0.00959 2.13411 D78 0.01442 -0.00019 0.00000 -0.01799 -0.01773 -0.00330 D79 -2.22066 -0.00181 0.00000 -0.03308 -0.03358 -2.25424 D80 0.98152 -0.00078 0.00000 -0.01819 -0.01878 0.96275 D81 -1.95279 0.00343 0.00000 0.05020 0.05066 -1.90212 D82 2.22030 0.00149 0.00000 0.02235 0.02335 2.24365 D83 -0.01479 -0.00013 0.00000 0.00725 0.00750 -0.00729 D84 -3.09579 0.00090 0.00000 0.02214 0.02230 -3.07349 D85 1.11183 0.00243 0.00000 -0.00001 -0.00030 1.11153 D86 -0.99827 0.00049 0.00000 -0.02786 -0.02762 -1.02589 D87 3.04983 -0.00112 0.00000 -0.04295 -0.04347 3.00636 D88 -0.03117 -0.00009 0.00000 -0.02806 -0.02867 -0.05984 D89 -2.73008 -0.00636 0.00000 -0.03408 -0.03475 -2.76484 D90 -0.00074 -0.00077 0.00000 -0.00215 -0.00219 -0.00293 D91 -1.30857 -0.00806 0.00000 -0.05190 -0.05129 -1.35986 D92 1.42078 -0.00248 0.00000 -0.01997 -0.01872 1.40205 D93 1.91011 -0.00747 0.00000 -0.00414 -0.00425 1.90586 D94 -1.64373 -0.00189 0.00000 0.02778 0.02832 -1.61542 D95 2.58399 0.00595 0.00000 0.05131 0.05167 2.63566 D96 0.00787 0.00107 0.00000 0.02726 0.02736 0.03523 D97 -2.00796 0.00731 0.00000 0.05176 0.05207 -1.95588 D98 1.69911 0.00243 0.00000 0.02771 0.02776 1.72687 D99 1.19712 0.00801 0.00000 0.06445 0.06421 1.26133 D100 -1.37900 0.00313 0.00000 0.04040 0.03990 -1.33910 D101 0.39862 -0.00222 0.00000 -0.01173 -0.01189 0.38673 D102 -0.83510 0.00326 0.00000 -0.00171 -0.00123 -0.83633 D103 0.46894 -0.00296 0.00000 -0.02928 -0.02892 0.44002 D104 -1.71090 -0.00212 0.00000 -0.01390 -0.01415 -1.72505 D105 -2.94462 0.00336 0.00000 -0.00388 -0.00349 -2.94811 D106 -1.64058 -0.00287 0.00000 -0.03145 -0.03119 -1.67176 D107 2.44704 -0.00431 0.00000 -0.01914 -0.01947 2.42757 D108 1.21332 0.00117 0.00000 -0.00912 -0.00881 1.20451 D109 2.51736 -0.00506 0.00000 -0.03669 -0.03650 2.48086 D110 -0.55409 0.00196 0.00000 -0.01806 -0.01776 -0.57185 D111 1.08505 -0.00276 0.00000 0.01514 0.01520 1.10024 D112 -0.47321 0.00279 0.00000 0.01110 0.01112 -0.46209 D113 1.54016 0.00214 0.00000 -0.01413 -0.01399 1.52617 D114 -3.10389 -0.00257 0.00000 0.01906 0.01897 -3.08492 D115 1.62104 0.00298 0.00000 0.01502 0.01489 1.63592 D116 -2.60893 0.00414 0.00000 -0.00739 -0.00725 -2.61618 D117 -0.96979 -0.00058 0.00000 0.02581 0.02571 -0.94408 D118 -2.52805 0.00497 0.00000 0.02177 0.02162 -2.50642 Item Value Threshold Converged? Maximum Force 0.023147 0.000450 NO RMS Force 0.004208 0.000300 NO Maximum Displacement 0.247995 0.001800 NO RMS Displacement 0.051939 0.001200 NO Predicted change in Energy=-1.477721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689499 -0.426499 1.199786 2 1 0 -1.131782 -1.394336 1.333906 3 6 0 0.686554 -0.450979 1.220424 4 1 0 1.095504 -1.433375 1.360367 5 6 0 -1.617458 0.568052 0.896422 6 1 0 -1.687210 1.477659 1.452880 7 6 0 1.647727 0.513717 0.949089 8 1 0 1.719754 1.428842 1.494216 9 8 0 2.891907 0.016689 0.620398 10 8 0 -2.873732 0.087658 0.547649 11 6 0 1.117492 1.204320 -2.294961 12 6 0 -1.164050 1.278759 -2.244642 13 8 0 -0.053442 0.808876 -2.954873 14 8 0 -2.266377 1.276745 -2.711371 15 8 0 2.200594 1.131698 -2.817326 16 6 0 0.722431 1.767348 -0.970021 17 1 0 1.228807 2.677055 -0.715201 18 6 0 -0.668256 1.809958 -0.938518 19 1 0 -1.110063 2.744912 -0.656027 20 6 0 -2.880794 -0.879839 -0.541597 21 1 0 -2.454827 -0.373966 -1.380290 22 1 0 -2.308230 -1.758261 -0.295066 23 1 0 -3.902699 -1.159664 -0.727491 24 6 0 2.888193 -0.900177 -0.514038 25 1 0 2.292733 -1.773685 -0.306545 26 1 0 2.470473 -0.341953 -1.325275 27 1 0 3.904355 -1.193049 -0.709441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072526 0.000000 3 C 1.376425 2.051621 0.000000 4 H 2.055680 2.227786 1.073278 0.000000 5 C 1.393653 2.068390 2.540053 3.403104 0.000000 6 H 2.164555 2.927629 3.067317 4.028173 1.068595 7 C 2.531695 3.393290 1.388565 2.065252 3.266062 8 H 3.055074 4.015880 2.162450 2.932557 3.497900 9 O 3.654939 4.323212 2.332880 2.424315 4.551326 10 O 2.336775 2.418450 3.663113 4.327689 1.389477 11 C 4.258878 4.998092 3.909431 4.507698 4.250849 12 C 3.872621 4.466821 4.292250 5.045528 3.252226 13 O 4.380858 4.940708 4.423566 4.996905 4.163727 14 O 4.548047 4.978579 5.211894 5.935153 3.733566 15 O 5.188237 5.892224 4.593540 5.025330 5.356038 16 C 3.393313 4.329253 3.117741 3.976748 3.224439 17 H 4.120572 5.132976 3.718236 4.606667 3.891844 18 C 3.094275 3.955537 3.407107 4.349130 2.410461 19 H 3.698481 4.592786 4.118570 5.136970 2.721447 20 C 2.835438 2.615581 4.001826 4.442388 2.400064 21 H 3.126649 3.187234 4.078960 4.608513 2.602307 22 H 2.574580 2.042063 3.602002 3.798870 2.703431 23 H 3.817929 3.461562 5.035658 5.423661 3.293087 24 C 3.995178 4.451887 2.838548 2.647910 4.944289 25 H 3.602451 3.816058 2.580891 2.080328 4.713858 26 H 4.045801 4.599457 3.110440 3.208491 4.740805 27 H 5.033512 5.438608 3.824825 3.497356 6.014207 6 7 8 9 10 6 H 0.000000 7 C 3.507819 0.000000 8 H 3.407564 1.067617 0.000000 9 O 4.878091 1.379514 2.032653 0.000000 10 O 2.039456 4.559197 4.878000 5.766536 0.000000 11 C 4.689070 3.358860 3.843305 3.613632 5.025657 12 C 3.739642 4.323344 4.724184 5.123678 3.484053 13 O 4.748132 4.268725 4.829387 4.699490 4.554322 14 O 4.209131 5.413076 5.796493 6.268678 3.521934 15 O 5.785271 3.856611 4.348436 3.679552 6.177529 16 C 3.429393 2.471993 2.679871 3.209497 4.249361 17 H 3.826523 2.761410 2.584684 3.409879 5.013042 18 C 2.620586 3.256852 3.430166 4.280281 3.168459 19 H 2.527156 3.893589 3.789914 5.008816 3.408865 20 C 3.310646 4.967056 5.535304 5.956348 1.456900 21 H 3.470533 4.800514 5.379593 5.722144 2.026210 22 H 3.729900 4.728572 5.439099 5.570453 2.106508 23 H 4.076503 6.034762 6.576345 7.026186 2.059263 24 C 5.518803 2.382980 3.289782 1.458631 5.941615 25 H 5.432013 2.687910 3.718498 2.103253 5.557573 26 H 5.321228 2.565505 3.413038 2.022838 5.679168 27 H 6.563072 3.279655 4.062376 2.063247 7.011630 11 12 13 14 15 11 C 0.000000 12 C 2.283311 0.000000 13 O 1.401052 1.399525 0.000000 14 O 3.410163 1.197065 2.274923 0.000000 15 O 1.204678 3.416200 2.281186 4.470581 0.000000 16 C 1.492829 2.328559 2.336725 3.493703 2.449807 17 H 2.162632 3.165468 3.185967 4.261674 2.784138 18 C 2.322850 1.494638 2.333634 2.445672 3.495749 19 H 3.165680 2.162456 3.185809 2.777952 4.270143 20 C 4.837799 3.241469 4.082840 3.120302 5.919944 21 H 4.011118 2.268195 3.105652 2.128882 5.099514 22 H 4.950963 3.785959 4.329992 3.879632 5.919725 23 H 5.766081 3.968356 4.863451 3.542516 6.846016 24 C 3.276580 4.915631 4.187094 6.011394 3.147450 25 H 3.768753 5.002299 4.380388 5.989474 3.841062 26 H 2.271962 4.084325 3.217164 5.194150 2.114403 27 H 4.003481 5.844263 4.971300 6.941580 3.570775 16 17 18 19 20 16 C 0.000000 17 H 1.071875 0.000000 18 C 1.391696 2.097755 0.000000 19 H 2.100537 2.340602 1.071976 0.000000 20 C 4.491590 5.437872 3.505408 4.035766 0.000000 21 H 3.853376 4.829102 2.855962 3.472801 1.068065 22 H 4.697913 5.688511 3.979413 4.673806 1.077140 23 H 5.478872 6.407255 4.395999 4.801004 1.075708 24 C 3.466142 3.948496 4.491476 5.412291 5.769089 25 H 3.930009 4.594347 4.691413 5.667353 5.255435 26 H 2.762429 3.320894 3.825171 4.774607 5.435029 27 H 4.353906 4.704922 5.475336 6.376110 6.794448 21 22 23 24 25 21 H 0.000000 22 H 1.765070 0.000000 23 H 1.771948 1.757169 0.000000 24 C 5.438304 5.271344 6.799199 0.000000 25 H 5.064728 4.601003 6.240000 1.077331 0.000000 26 H 4.925711 5.089525 6.453164 1.069677 1.766142 27 H 6.446714 6.251990 7.807146 1.075426 1.759769 26 27 26 H 0.000000 27 H 1.777535 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.598774 2.125551 -0.056575 2 1 0 1.009899 2.657192 -0.892426 3 6 0 -0.777378 2.098178 -0.054397 4 1 0 -1.217304 2.606304 -0.891177 5 6 0 1.562890 1.484344 0.719054 6 1 0 1.639283 1.628188 1.775164 7 6 0 -1.702547 1.421253 0.729151 8 1 0 -1.767286 1.546731 1.787390 9 8 0 -2.948468 1.270954 0.156306 10 8 0 2.816276 1.410955 0.123839 11 6 0 -1.048417 -1.800673 0.041222 12 6 0 1.231462 -1.691712 0.102780 13 8 0 0.132146 -2.196195 -0.601258 14 8 0 2.347924 -2.072453 -0.100968 15 8 0 -2.115529 -2.292862 -0.223865 16 6 0 -0.681460 -0.801266 1.087677 17 1 0 -1.170860 -0.956606 2.028566 18 6 0 0.708110 -0.732974 1.123009 19 1 0 1.165827 -0.834555 2.087016 20 6 0 2.832382 0.806752 -1.201770 21 1 0 2.447880 -0.181437 -1.073699 22 1 0 2.228356 1.363599 -1.898409 23 1 0 3.851782 0.791613 -1.544906 24 6 0 -2.932856 0.604862 -1.141261 25 1 0 -2.368506 1.171688 -1.862967 26 1 0 -2.473896 -0.344979 -0.964149 27 1 0 -3.949732 0.503181 -1.476171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7407548 0.5485070 0.3666516 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1037.0159987930 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.536339565 A.U. after 15 cycles Convg = 0.8001D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013459709 0.005005541 0.000201976 2 1 -0.000791560 -0.000680673 -0.004642202 3 6 -0.015114604 0.003795464 -0.001505907 4 1 0.000728956 -0.000596073 -0.004750312 5 6 -0.002875560 -0.007865558 -0.001507564 6 1 0.005684869 0.007302612 -0.010629991 7 6 0.002607493 -0.005407879 0.001520621 8 1 -0.006081949 0.008631040 -0.011265695 9 8 0.001315786 0.005781951 0.002210622 10 8 0.000801417 0.007080443 0.003890955 11 6 0.017389102 -0.002956041 -0.007928107 12 6 -0.008589958 -0.001154662 -0.001647297 13 8 0.002050572 0.004577406 0.008966468 14 8 0.011832883 -0.000184139 -0.000215608 15 8 -0.022541360 0.000174524 0.005436826 16 6 -0.002829408 0.005089501 0.002477904 17 1 0.011684587 -0.009216073 0.010130406 18 6 0.001249213 0.002976401 0.003261672 19 1 -0.011222706 -0.008498326 0.010622278 20 6 -0.000724207 0.001959528 0.000837710 21 1 -0.006444719 -0.010660728 -0.003822112 22 1 -0.001132941 -0.001709468 -0.000430654 23 1 -0.001793876 0.003641962 0.001325849 24 6 0.000449900 0.001924035 0.000486225 25 1 0.001165343 -0.001836070 -0.000779361 26 1 0.007862440 -0.010716267 -0.003725778 27 1 0.001860577 0.003541548 0.001481076 ------------------------------------------------------------------- Cartesian Forces: Max 0.022541360 RMS 0.006571841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018033502 RMS 0.003476287 Search for a saddle point. Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04587 -0.00561 -0.00174 -0.00117 0.00102 Eigenvalues --- 0.00260 0.00506 0.00581 0.00898 0.00917 Eigenvalues --- 0.01162 0.01480 0.01692 0.01719 0.01986 Eigenvalues --- 0.02173 0.02398 0.02529 0.02863 0.03295 Eigenvalues --- 0.03749 0.03768 0.03877 0.04008 0.04244 Eigenvalues --- 0.04345 0.04531 0.04870 0.05004 0.05101 Eigenvalues --- 0.05130 0.05914 0.07000 0.07760 0.08089 Eigenvalues --- 0.08934 0.10055 0.10976 0.11218 0.11456 Eigenvalues --- 0.11978 0.12677 0.13906 0.14482 0.14729 Eigenvalues --- 0.16137 0.16897 0.17481 0.17993 0.18437 Eigenvalues --- 0.21590 0.23102 0.24050 0.30336 0.30458 Eigenvalues --- 0.33722 0.35148 0.36793 0.37077 0.39472 Eigenvalues --- 0.40033 0.40116 0.40159 0.40325 0.40540 Eigenvalues --- 0.40666 0.40775 0.40997 0.41214 0.42171 Eigenvalues --- 0.44802 0.49556 0.50648 0.51329 0.54813 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D8 1 0.54659 0.52049 0.17854 -0.17319 0.12725 D11 D18 D33 R28 D7 1 -0.12095 -0.11252 0.11029 0.10943 0.10678 RFO step: Lambda0=1.740906566D-03 Lambda=-3.73748829D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.05936479 RMS(Int)= 0.00143935 Iteration 2 RMS(Cart)= 0.00172502 RMS(Int)= 0.00049684 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00049683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02678 0.00036 0.00000 0.00047 0.00047 2.02725 R2 2.60107 -0.00717 0.00000 0.00710 0.00761 2.60868 R3 2.63362 -0.00055 0.00000 -0.02242 -0.02220 2.61143 R4 2.02820 0.00020 0.00000 -0.00105 -0.00105 2.02715 R5 2.62401 0.00170 0.00000 -0.00530 -0.00483 2.61918 R6 2.01935 0.00031 0.00000 -0.00149 -0.00149 2.01786 R7 2.62573 -0.00153 0.00000 -0.01983 -0.01963 2.60610 R8 4.55511 -0.01773 0.00000 0.05688 0.05566 4.61077 R9 2.01750 0.00124 0.00000 0.00205 0.00205 2.01955 R10 2.60690 0.00188 0.00000 0.02331 0.02349 2.63039 R11 4.67139 -0.01803 0.00000 -0.19751 -0.19726 4.47413 R12 2.75641 0.00278 0.00000 -0.00096 -0.00047 2.75595 R13 2.75314 0.00218 0.00000 0.00493 0.00526 2.75841 R14 2.64760 -0.00370 0.00000 -0.00778 -0.00765 2.63995 R15 2.27651 -0.01480 0.00000 -0.02267 -0.02255 2.25396 R16 2.82104 -0.00045 0.00000 0.02032 0.01998 2.84102 R17 4.29339 0.00286 0.00000 0.02513 0.02490 4.31829 R18 2.64472 -0.00163 0.00000 0.00087 0.00113 2.64584 R19 2.26212 -0.00476 0.00000 0.00695 0.00647 2.26860 R20 2.82446 -0.00133 0.00000 -0.00497 -0.00502 2.81944 R21 4.28627 0.00349 0.00000 0.07571 0.07567 4.36193 R22 4.02300 -0.00180 0.00000 -0.00566 -0.00464 4.01836 R23 3.99564 -0.00207 0.00000 -0.01241 -0.01178 3.98386 R24 2.02555 0.00011 0.00000 -0.00128 -0.00128 2.02427 R25 2.62992 0.00638 0.00000 -0.00612 -0.00686 2.62306 R26 5.22023 0.00311 0.00000 0.03518 0.03456 5.25480 R27 2.02574 0.00001 0.00000 -0.00160 -0.00160 2.02414 R28 5.39699 0.00352 0.00000 0.03792 0.03747 5.43446 R29 2.01835 -0.00048 0.00000 0.00230 0.00288 2.02123 R30 2.03550 0.00069 0.00000 -0.00004 -0.00004 2.03546 R31 2.03279 0.00053 0.00000 0.00002 0.00002 2.03282 R32 2.03586 0.00069 0.00000 0.00108 0.00108 2.03694 R33 2.02140 -0.00164 0.00000 -0.00502 -0.00501 2.01639 R34 2.03226 0.00052 0.00000 0.00080 0.00080 2.03306 A1 1.97615 0.00049 0.00000 0.00435 0.00443 1.98057 A2 1.97862 -0.00221 0.00000 0.00577 0.00601 1.98463 A3 2.32077 0.00177 0.00000 -0.00923 -0.00958 2.31119 A4 1.98140 0.00040 0.00000 -0.00382 -0.00374 1.97766 A5 2.31411 0.00176 0.00000 0.00342 0.00334 2.31745 A6 1.97974 -0.00209 0.00000 0.00054 0.00051 1.98025 A7 2.13834 0.00166 0.00000 0.02104 0.01750 2.15584 A8 1.99317 0.00362 0.00000 0.04186 0.04157 2.03474 A9 1.84541 -0.00248 0.00000 -0.04765 -0.04776 1.79765 A10 1.94549 -0.00088 0.00000 0.00176 0.00038 1.94587 A11 1.55435 -0.00609 0.00000 -0.05419 -0.05381 1.50054 A12 1.92099 0.00158 0.00000 0.00262 0.00292 1.92391 A13 2.14413 0.00140 0.00000 0.00359 0.00354 2.14767 A14 2.00484 0.00378 0.00000 0.00713 0.00714 2.01198 A15 1.81824 -0.00269 0.00000 0.00933 0.00885 1.82710 A16 1.94942 -0.00040 0.00000 -0.01062 -0.01041 1.93901 A17 1.55775 -0.00621 0.00000 -0.03367 -0.03321 1.52454 A18 1.91275 0.00101 0.00000 0.02221 0.02154 1.93429 A19 1.99269 0.00307 0.00000 0.00785 0.00881 2.00150 A20 2.00606 0.00285 0.00000 0.01281 0.01252 2.01858 A21 2.12958 -0.00130 0.00000 -0.00366 -0.00362 2.12597 A22 1.87897 -0.00255 0.00000 -0.00640 -0.00665 1.87232 A23 2.10208 0.00385 0.00000 0.02882 0.02868 2.13076 A24 2.27249 0.00379 0.00000 0.00958 0.00980 2.28229 A25 2.13215 -0.00064 0.00000 -0.00538 -0.00511 2.12704 A26 1.87503 -0.00248 0.00000 -0.00133 -0.00138 1.87365 A27 1.98269 0.00390 0.00000 0.05767 0.05731 2.04000 A28 2.27415 0.00306 0.00000 0.00647 0.00627 2.28042 A29 1.90649 0.00566 0.00000 0.00573 0.00564 1.91214 A30 1.98090 0.00097 0.00000 0.00710 0.00671 1.98761 A31 1.63986 -0.00500 0.00000 -0.04498 -0.04451 1.59536 A32 1.95195 0.00065 0.00000 0.01466 0.01403 1.96598 A33 1.01896 0.00100 0.00000 0.00985 0.00954 1.02850 A34 1.98894 -0.00058 0.00000 0.00368 0.00335 1.99229 A35 1.87139 -0.00008 0.00000 -0.00287 -0.00244 1.86895 A36 2.02719 0.00376 0.00000 0.02055 0.02059 2.04778 A37 1.96024 -0.00638 0.00000 -0.05338 -0.05326 1.90698 A38 2.28978 0.00249 0.00000 0.03234 0.03219 2.32198 A39 1.92996 0.00093 0.00000 0.00308 0.00251 1.93248 A40 1.97682 0.00117 0.00000 -0.00541 -0.00507 1.97175 A41 1.65736 -0.00499 0.00000 -0.04118 -0.04115 1.61621 A42 1.02094 0.00080 0.00000 -0.01274 -0.01239 1.00855 A43 1.87634 -0.00049 0.00000 0.00466 0.00454 1.88088 A44 1.98619 -0.00037 0.00000 0.01347 0.01359 1.99978 A45 2.03143 0.00346 0.00000 0.02087 0.02028 2.05170 A46 2.21204 0.00250 0.00000 0.04131 0.04109 2.25313 A47 2.03744 -0.00602 0.00000 -0.06543 -0.06567 1.97176 A48 1.84483 -0.00347 0.00000 -0.00980 -0.00948 1.83535 A49 1.94751 0.00131 0.00000 0.00114 0.00098 1.94850 A50 1.88237 -0.00028 0.00000 -0.00634 -0.00636 1.87600 A51 1.93262 0.00111 0.00000 0.00685 0.00657 1.93919 A52 1.94591 0.00119 0.00000 0.00328 0.00336 1.94927 A53 1.90963 0.00006 0.00000 0.00415 0.00414 1.91377 A54 2.62867 -0.00227 0.00000 0.01411 0.01278 2.64145 A55 0.98653 -0.00108 0.00000 -0.00419 -0.00437 0.98215 A56 2.67594 0.00222 0.00000 0.05161 0.05145 2.72739 A57 2.08312 -0.00158 0.00000 0.01664 0.01618 2.09930 A58 1.94043 0.00207 0.00000 0.00944 0.00967 1.95010 A59 1.83672 -0.00514 0.00000 -0.01475 -0.01470 1.82202 A60 1.88608 0.00023 0.00000 -0.00168 -0.00196 1.88413 A61 1.93195 0.00119 0.00000 0.00415 0.00385 1.93580 A62 1.91394 -0.00014 0.00000 -0.00013 -0.00013 1.91380 A63 1.95337 0.00168 0.00000 0.00263 0.00288 1.95626 A64 2.71750 -0.00017 0.00000 -0.02337 -0.02340 2.69410 A65 1.02137 -0.00287 0.00000 -0.00299 -0.00297 1.01840 A66 2.81999 0.00489 0.00000 0.00180 0.00045 2.82044 A67 2.15084 0.00039 0.00000 -0.02478 -0.02474 2.12609 D1 0.00690 -0.00003 0.00000 -0.02171 -0.02223 -0.01534 D2 3.00162 0.00046 0.00000 -0.02053 -0.02132 2.98030 D3 -2.99021 -0.00034 0.00000 -0.03078 -0.03114 -3.02135 D4 0.00451 0.00015 0.00000 -0.02960 -0.03023 -0.02572 D5 2.21180 0.00796 0.00000 0.11601 0.11670 2.32850 D6 -0.22597 0.00171 0.00000 0.01891 0.01733 -0.20864 D7 -2.34057 -0.00071 0.00000 0.02362 0.02321 -2.31736 D8 -1.07444 0.00843 0.00000 0.12500 0.12553 -0.94891 D9 2.77099 0.00219 0.00000 0.02790 0.02615 2.79714 D10 0.65638 -0.00023 0.00000 0.03261 0.03203 0.68841 D11 1.05098 -0.00924 0.00000 -0.06266 -0.06276 0.98822 D12 -2.75991 -0.00169 0.00000 -0.06632 -0.06608 -2.82598 D13 -0.66746 -0.00017 0.00000 -0.02857 -0.02887 -0.69632 D14 -2.23738 -0.00859 0.00000 -0.06177 -0.06211 -2.29950 D15 0.23492 -0.00104 0.00000 -0.06543 -0.06543 0.16949 D16 2.32737 0.00048 0.00000 -0.02768 -0.02822 2.29915 D17 -0.95047 0.00265 0.00000 0.03346 0.03354 -0.91693 D18 2.81769 -0.00369 0.00000 -0.05855 -0.05877 2.75892 D19 1.12174 0.00300 0.00000 0.00202 0.00163 1.12338 D20 1.63982 0.00155 0.00000 -0.02353 -0.02434 1.61548 D21 -0.46751 0.00070 0.00000 -0.02801 -0.02849 -0.49600 D22 -2.58864 -0.00092 0.00000 -0.02704 -0.02760 -2.61624 D23 1.62712 0.00322 0.00000 0.02147 0.02102 1.64814 D24 -2.48549 0.00089 0.00000 -0.02712 -0.02676 -2.51225 D25 1.69037 0.00004 0.00000 -0.03161 -0.03091 1.65945 D26 -0.43077 -0.00158 0.00000 -0.03063 -0.03002 -0.46079 D27 -2.49819 0.00256 0.00000 0.01787 0.01860 -2.47959 D28 -0.52091 -0.00221 0.00000 -0.04594 -0.04642 -0.56733 D29 -2.62824 -0.00306 0.00000 -0.05043 -0.05057 -2.67881 D30 1.53381 -0.00468 0.00000 -0.04945 -0.04967 1.48414 D31 -0.53361 -0.00054 0.00000 -0.00094 -0.00105 -0.53466 D32 0.98343 -0.00300 0.00000 0.00201 0.00170 0.98514 D33 -2.75369 0.00420 0.00000 0.00330 0.00319 -2.75050 D34 -1.05586 -0.00267 0.00000 -0.02990 -0.02998 -1.08584 D35 -1.56735 -0.00187 0.00000 0.00912 0.00907 -1.55828 D36 2.65130 0.00113 0.00000 0.02661 0.02656 2.67787 D37 0.55270 -0.00077 0.00000 0.02163 0.02170 0.57440 D38 -1.64484 -0.00344 0.00000 -0.00998 -0.01018 -1.65502 D39 2.55520 -0.00109 0.00000 0.01389 0.01380 2.56900 D40 0.49067 0.00192 0.00000 0.03138 0.03128 0.52195 D41 -1.60794 0.00001 0.00000 0.02640 0.02642 -1.58152 D42 2.47771 -0.00266 0.00000 -0.00521 -0.00546 2.47225 D43 0.58621 0.00157 0.00000 0.03506 0.03522 0.62144 D44 -1.47832 0.00457 0.00000 0.05255 0.05271 -1.42561 D45 2.70626 0.00267 0.00000 0.04757 0.04785 2.75411 D46 0.50873 -0.00001 0.00000 0.01596 0.01597 0.52469 D47 -1.08102 -0.00096 0.00000 -0.02329 -0.02369 -1.10472 D48 1.01139 -0.00153 0.00000 -0.02215 -0.02284 0.98855 D49 3.10095 -0.00219 0.00000 -0.02776 -0.02815 3.07280 D50 -1.04073 0.00114 0.00000 0.01321 0.01366 -1.02707 D51 1.06135 0.00105 0.00000 0.01604 0.01625 1.07760 D52 -3.12404 0.00172 0.00000 0.01775 0.01784 -3.10620 D53 -2.90956 0.00059 0.00000 0.01205 0.01141 -2.89815 D54 0.16846 -0.00009 0.00000 0.00530 0.00520 0.17366 D55 1.97158 0.00048 0.00000 0.01571 0.01523 1.98681 D56 2.06490 0.00200 0.00000 0.00956 0.00900 2.07390 D57 -2.36835 -0.00395 0.00000 -0.03984 -0.04017 -2.40852 D58 -0.09961 0.00058 0.00000 -0.01181 -0.01176 -0.11137 D59 -1.14728 0.00096 0.00000 0.00133 0.00127 -1.14601 D60 0.70266 -0.00500 0.00000 -0.04807 -0.04789 0.65476 D61 2.97140 -0.00046 0.00000 -0.02003 -0.01949 2.95191 D62 -1.78246 0.00313 0.00000 -0.02932 -0.02893 -1.81139 D63 2.91230 -0.00097 0.00000 -0.00124 -0.00080 2.91150 D64 -0.17002 -0.00010 0.00000 0.00223 0.00229 -0.16773 D65 -2.01254 -0.00122 0.00000 -0.01032 -0.01035 -2.02289 D66 -2.06101 -0.00197 0.00000 -0.00907 -0.00917 -2.07018 D67 0.10512 -0.00025 0.00000 -0.01074 -0.01084 0.09429 D68 2.38159 0.00371 0.00000 0.03201 0.03222 2.41381 D69 1.14638 -0.00080 0.00000 -0.00463 -0.00514 1.14124 D70 -2.97067 0.00092 0.00000 -0.00630 -0.00681 -2.97748 D71 -0.69421 0.00488 0.00000 0.03645 0.03625 -0.65796 D72 2.04951 -0.00288 0.00000 -0.06752 -0.06765 1.98185 D73 -0.04797 -0.00025 0.00000 0.00045 0.00032 -0.04765 D74 -2.18539 -0.00184 0.00000 -0.00325 -0.00278 -2.18817 D75 1.84686 -0.00369 0.00000 -0.04281 -0.04325 1.80361 D76 -1.21934 -0.00237 0.00000 0.01361 0.01416 -1.20518 D77 2.13411 0.00134 0.00000 0.01705 0.01650 2.15061 D78 -0.00330 -0.00025 0.00000 0.01336 0.01339 0.01009 D79 -2.25424 -0.00210 0.00000 -0.02621 -0.02707 -2.28131 D80 0.96275 -0.00077 0.00000 0.03021 0.03034 0.99308 D81 -1.90212 0.00346 0.00000 0.03582 0.03563 -1.86650 D82 2.24365 0.00187 0.00000 0.03212 0.03252 2.27616 D83 -0.00729 0.00002 0.00000 -0.00744 -0.00794 -0.01524 D84 -3.07349 0.00134 0.00000 0.04898 0.04947 -3.02403 D85 1.11153 0.00173 0.00000 0.02678 0.02660 1.13812 D86 -1.02589 0.00013 0.00000 0.02308 0.02349 -1.00240 D87 3.00636 -0.00171 0.00000 -0.01648 -0.01698 2.98938 D88 -0.05984 -0.00039 0.00000 0.03994 0.04043 -0.01941 D89 -2.76484 -0.00615 0.00000 -0.03366 -0.03402 -2.79886 D90 -0.00293 -0.00098 0.00000 -0.03195 -0.03256 -0.03549 D91 -1.35986 -0.00763 0.00000 -0.04931 -0.04939 -1.40924 D92 1.40205 -0.00246 0.00000 -0.04761 -0.04793 1.35413 D93 1.90586 -0.00651 0.00000 -0.04453 -0.04465 1.86120 D94 -1.61542 -0.00133 0.00000 -0.04283 -0.04319 -1.65861 D95 2.63566 0.00449 0.00000 0.06511 0.06569 2.70135 D96 0.03523 0.00127 0.00000 0.00899 0.00931 0.04454 D97 -1.95588 0.00530 0.00000 0.02738 0.02737 -1.92851 D98 1.72687 0.00208 0.00000 -0.02873 -0.02901 1.69786 D99 1.26133 0.00627 0.00000 0.08069 0.07961 1.34094 D100 -1.33910 0.00305 0.00000 0.02457 0.02323 -1.31587 D101 0.38673 -0.00171 0.00000 0.02715 0.02711 0.41384 D102 -0.83633 0.00271 0.00000 -0.04079 -0.04111 -0.87744 D103 0.44002 -0.00275 0.00000 -0.01918 -0.01943 0.42058 D104 -1.72505 -0.00178 0.00000 0.02795 0.02811 -1.69695 D105 -2.94811 0.00263 0.00000 -0.03999 -0.04012 -2.98823 D106 -1.67176 -0.00283 0.00000 -0.01838 -0.01844 -1.69020 D107 2.42757 -0.00346 0.00000 0.01555 0.01574 2.44330 D108 1.20451 0.00096 0.00000 -0.05239 -0.05249 1.15203 D109 2.48086 -0.00450 0.00000 -0.03077 -0.03081 2.45005 D110 -0.57185 0.00165 0.00000 0.05509 0.05462 -0.51722 D111 1.10024 -0.00252 0.00000 -0.04757 -0.04781 1.05244 D112 -0.46209 0.00249 0.00000 0.03519 0.03515 -0.42694 D113 1.52617 0.00170 0.00000 0.05980 0.05945 1.58563 D114 -3.08492 -0.00247 0.00000 -0.04286 -0.04297 -3.12790 D115 1.63592 0.00254 0.00000 0.03990 0.03998 1.67591 D116 -2.61618 0.00356 0.00000 0.06448 0.06413 -2.55204 D117 -0.94408 -0.00061 0.00000 -0.03818 -0.03830 -0.98238 D118 -2.50642 0.00440 0.00000 0.04458 0.04466 -2.46176 Item Value Threshold Converged? Maximum Force 0.018034 0.000450 NO RMS Force 0.003476 0.000300 NO Maximum Displacement 0.307926 0.001800 NO RMS Displacement 0.059681 0.001200 NO Predicted change in Energy=-1.549479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699663 -0.457431 1.158767 2 1 0 -1.123606 -1.437880 1.257927 3 6 0 0.680782 -0.452536 1.159025 4 1 0 1.108738 -1.429514 1.273483 5 6 0 -1.635333 0.530965 0.919473 6 1 0 -1.653682 1.463785 1.438824 7 6 0 1.618699 0.533280 0.895394 8 1 0 1.649464 1.463815 1.420066 9 8 0 2.902268 0.073004 0.615922 10 8 0 -2.907037 0.110414 0.591148 11 6 0 1.141603 1.174285 -2.284127 12 6 0 -1.141771 1.251026 -2.241752 13 8 0 -0.025222 0.785378 -2.946612 14 8 0 -2.241554 1.248369 -2.723049 15 8 0 2.211883 1.111897 -2.806854 16 6 0 0.732790 1.727234 -0.947211 17 1 0 1.260288 2.614180 -0.659915 18 6 0 -0.654274 1.778222 -0.933919 19 1 0 -1.113448 2.694988 -0.624047 20 6 0 -2.992625 -0.842751 -0.511046 21 1 0 -2.551026 -0.343437 -1.347525 22 1 0 -2.471177 -1.758000 -0.286103 23 1 0 -4.034648 -1.051624 -0.677586 24 6 0 2.983327 -0.867170 -0.496007 25 1 0 2.439600 -1.775119 -0.291416 26 1 0 2.552365 -0.342373 -1.319054 27 1 0 4.021362 -1.096501 -0.661356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072773 0.000000 3 C 1.380453 2.058276 0.000000 4 H 2.056312 2.232414 1.072723 0.000000 5 C 1.381907 2.062224 2.527657 3.390978 0.000000 6 H 2.163251 2.955227 3.033199 4.003684 1.067808 7 C 2.534891 3.396636 1.386010 2.062904 3.254122 8 H 3.045958 4.016969 2.163074 2.947071 3.451187 9 O 3.681025 4.347712 2.346520 2.430370 4.570743 10 O 2.348859 2.454065 3.675845 4.354700 1.379091 11 C 4.231581 4.949820 3.835909 4.408791 4.288156 12 C 3.831164 4.413422 4.217713 4.960541 3.279548 13 O 4.342071 4.881339 4.345932 4.899063 4.195688 14 O 4.511727 4.930914 5.148167 5.862405 3.761667 15 O 5.163917 5.843740 4.529892 4.932023 5.387399 16 C 3.355566 4.280980 3.031556 3.877870 3.244006 17 H 4.072322 5.077427 3.612357 4.484692 3.901137 18 C 3.062604 3.920176 3.337525 4.274390 2.439916 19 H 3.645187 4.541204 4.038009 5.054726 2.708840 20 C 2.862591 2.641340 4.054051 4.511100 2.403274 21 H 3.118019 3.166025 4.091367 4.630672 2.596605 22 H 2.630094 2.074235 3.705061 3.918674 2.718715 23 H 3.853231 3.517040 5.095815 5.513973 3.288145 24 C 4.058396 4.502098 2.865792 2.638448 5.028954 25 H 3.700581 3.900080 2.635611 2.083157 4.836254 26 H 4.090051 4.621009 3.107384 3.160250 4.828098 27 H 5.099934 5.501898 3.858491 3.512531 6.094740 6 7 8 9 10 6 H 0.000000 7 C 3.445233 0.000000 8 H 3.303199 1.068701 0.000000 9 O 4.834058 1.391944 2.037283 0.000000 10 O 2.030041 4.555619 4.824987 5.809478 0.000000 11 C 4.664524 3.278393 3.750039 3.566938 5.078436 12 C 3.722091 4.239934 4.609250 5.090018 3.527390 13 O 4.726962 4.186531 4.725751 4.665760 4.612611 14 O 4.208704 5.339105 5.687868 6.244126 3.566751 15 O 5.752582 3.793851 4.278670 3.642983 6.225169 16 C 3.384940 2.367605 2.552191 3.144279 4.269543 17 H 3.770854 2.622517 2.408552 3.283510 5.020020 18 C 2.593761 3.172172 3.308672 4.237779 3.190980 19 H 2.462347 3.800830 3.650735 4.953615 3.372490 20 C 3.303767 5.013567 5.531586 6.071115 1.459686 21 H 3.440206 4.815177 5.345076 5.810935 2.022666 22 H 3.744805 4.834561 5.501889 5.748055 2.109624 23 H 4.058999 6.078365 6.560237 7.145541 2.057067 24 C 5.538842 2.399889 3.299093 1.458384 6.069098 25 H 5.499016 2.722334 3.747556 2.110185 5.737654 26 H 5.344055 2.557789 3.402988 2.009752 5.801633 27 H 6.570535 3.294305 4.063672 2.061929 7.143396 11 12 13 14 15 11 C 0.000000 12 C 2.285055 0.000000 13 O 1.397002 1.400120 0.000000 14 O 3.412314 1.200490 2.275185 0.000000 15 O 1.192743 3.403776 2.265123 4.456315 0.000000 16 C 1.503404 2.327357 2.336510 3.497090 2.454511 17 H 2.173810 3.182811 3.197817 4.287757 2.787783 18 C 2.326580 1.491984 2.330746 2.449733 3.488084 19 H 3.186480 2.168594 3.197680 2.787677 4.281197 20 C 4.929918 3.287082 4.169925 3.135259 6.014839 21 H 4.100757 2.308236 3.195464 2.126426 5.189696 22 H 5.063849 3.827025 4.419251 3.876814 6.043306 23 H 5.859114 4.014667 4.959693 3.562173 6.945053 24 C 3.279765 4.954877 4.217552 6.060907 3.138765 25 H 3.788757 5.078147 4.436390 6.080092 3.835902 26 H 2.285141 4.127581 3.250341 5.242453 2.108169 27 H 4.010345 5.887824 5.013851 6.998078 3.571330 16 17 18 19 20 16 C 0.000000 17 H 1.071199 0.000000 18 C 1.388065 2.107001 0.000000 19 H 2.109403 2.375382 1.071131 0.000000 20 C 4.546844 5.482683 3.537826 4.007453 0.000000 21 H 3.902740 4.873031 2.875792 3.438325 1.069589 22 H 4.780096 5.760167 4.028110 4.667626 1.077120 23 H 5.524782 6.440092 4.415956 4.751145 1.075721 24 C 3.464019 3.887869 4.519071 5.430371 5.976021 25 H 3.950916 4.559881 4.755113 5.719847 5.516033 26 H 2.780718 3.293196 3.863649 4.811110 5.625848 27 H 4.343949 4.625223 5.495443 6.383028 7.020185 21 22 23 24 25 21 H 0.000000 22 H 1.770305 0.000000 23 H 1.775241 1.759735 0.000000 24 C 5.623917 5.530755 7.022747 0.000000 25 H 5.298247 4.910809 6.525984 1.077900 0.000000 26 H 5.103470 5.320428 6.656069 1.067027 1.766781 27 H 6.650881 6.536930 8.056151 1.075848 1.760497 26 27 26 H 0.000000 27 H 1.777422 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.686958 2.074079 -0.116098 2 1 0 1.100072 2.555548 -0.981180 3 6 0 -0.693349 2.065799 -0.097842 4 1 0 -1.132053 2.555879 -0.945246 5 6 0 1.633527 1.467274 0.687308 6 1 0 1.661875 1.574682 1.749323 7 6 0 -1.620272 1.428741 0.712094 8 1 0 -1.641063 1.541706 1.774605 9 8 0 -2.908687 1.348357 0.191486 10 8 0 2.900689 1.338475 0.158532 11 6 0 -1.134722 -1.742273 0.036244 12 6 0 1.149336 -1.722885 0.100894 13 8 0 0.028065 -2.190925 -0.594827 14 8 0 2.249243 -2.158506 -0.103107 15 8 0 -2.205385 -2.202613 -0.217537 16 6 0 -0.720476 -0.731852 1.069526 17 1 0 -1.238339 -0.821940 2.002890 18 6 0 0.667059 -0.733236 1.107880 19 1 0 1.136124 -0.809706 2.067803 20 6 0 2.976315 0.704470 -1.154099 21 1 0 2.540602 -0.263470 -1.022690 22 1 0 2.444751 1.271096 -1.900130 23 1 0 4.016058 0.639268 -1.422159 24 6 0 -2.999552 0.699474 -1.111425 25 1 0 -2.465914 1.249597 -1.869358 26 1 0 -2.562482 -0.262070 -0.959934 27 1 0 -4.039966 0.633556 -1.377214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7563308 0.5388231 0.3637406 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1037.2936866106 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.550791540 A.U. after 15 cycles Convg = 0.8324D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012658175 0.001512987 -0.000828234 2 1 -0.000387578 -0.000771040 -0.004642642 3 6 -0.011980485 0.001842450 -0.000764267 4 1 0.000468217 -0.000815113 -0.004620819 5 6 -0.003058594 -0.002609504 0.000065561 6 1 0.005558846 0.005632998 -0.008983612 7 6 0.004765673 -0.005216007 0.001394845 8 1 -0.005363323 0.005398292 -0.009096418 9 8 -0.002166558 0.005787244 0.004815153 10 8 0.000628139 0.004958646 0.004011376 11 6 -0.001385868 -0.000885142 0.001474395 12 6 -0.010662120 -0.000578655 -0.003719995 13 8 -0.000926508 0.003536936 0.007930780 14 8 0.015751292 -0.000787289 0.002964487 15 8 -0.003591364 -0.000511113 -0.000958543 16 6 -0.000731573 0.004987394 -0.000595745 17 1 0.009363748 -0.008175357 0.007933323 18 6 0.000983656 0.004981029 -0.000502636 19 1 -0.009860877 -0.008092196 0.009133618 20 6 0.000235826 0.003517780 0.001350257 21 1 -0.007351991 -0.010754555 -0.004167971 22 1 -0.000953943 -0.001390039 -0.000121087 23 1 -0.001139627 0.003291449 0.001128928 24 6 -0.001059971 0.004638675 0.002602099 25 1 0.001042759 -0.001383906 0.000000571 26 1 0.007934438 -0.011617269 -0.007050029 27 1 0.001229611 0.003501304 0.001246604 ------------------------------------------------------------------- Cartesian Forces: Max 0.015751292 RMS 0.005350269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014043055 RMS 0.002741058 Search for a saddle point. Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04594 -0.00494 -0.00231 -0.00118 0.00140 Eigenvalues --- 0.00331 0.00526 0.00564 0.00907 0.00918 Eigenvalues --- 0.01169 0.01584 0.01691 0.01736 0.01977 Eigenvalues --- 0.02185 0.02402 0.02607 0.02851 0.03274 Eigenvalues --- 0.03748 0.03761 0.03879 0.03996 0.04231 Eigenvalues --- 0.04341 0.04623 0.04857 0.04997 0.05077 Eigenvalues --- 0.05116 0.05893 0.07000 0.07757 0.08072 Eigenvalues --- 0.08970 0.10008 0.10936 0.11200 0.11437 Eigenvalues --- 0.11972 0.12664 0.13887 0.14473 0.14689 Eigenvalues --- 0.16114 0.16835 0.17418 0.17949 0.18352 Eigenvalues --- 0.21488 0.23069 0.24041 0.30376 0.30405 Eigenvalues --- 0.33686 0.35050 0.36759 0.37040 0.39440 Eigenvalues --- 0.40032 0.40114 0.40158 0.40324 0.40540 Eigenvalues --- 0.40666 0.40775 0.40993 0.41212 0.42127 Eigenvalues --- 0.44775 0.49367 0.51221 0.51388 0.54795 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D8 1 -0.54020 -0.52542 -0.18089 0.17425 -0.13131 D11 D18 D33 R28 D16 1 0.12291 0.11030 -0.10928 -0.10884 0.10780 RFO step: Lambda0=6.516305039D-04 Lambda=-3.01711414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.08132816 RMS(Int)= 0.00296506 Iteration 2 RMS(Cart)= 0.00327458 RMS(Int)= 0.00083993 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00083992 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02725 0.00043 0.00000 -0.00005 -0.00005 2.02720 R2 2.60868 -0.00713 0.00000 -0.00707 -0.00641 2.60227 R3 2.61143 0.00215 0.00000 -0.00361 -0.00361 2.60782 R4 2.02715 0.00044 0.00000 0.00024 0.00024 2.02739 R5 2.61918 0.00106 0.00000 -0.00598 -0.00511 2.61407 R6 2.01786 0.00046 0.00000 0.00050 0.00050 2.01837 R7 2.60610 -0.00087 0.00000 -0.00312 -0.00228 2.60382 R8 4.61077 -0.01404 0.00000 -0.08215 -0.08358 4.52719 R9 2.01955 0.00008 0.00000 -0.00091 -0.00091 2.01864 R10 2.63039 -0.00286 0.00000 -0.01659 -0.01702 2.61338 R11 4.47413 -0.01242 0.00000 -0.09372 -0.09460 4.37953 R12 2.75595 0.00140 0.00000 0.00416 0.00450 2.76044 R13 2.75841 0.00157 0.00000 0.00346 0.00480 2.76321 R14 2.63995 -0.00162 0.00000 -0.00617 -0.00551 2.63444 R15 2.25396 0.00234 0.00000 0.02780 0.02609 2.28005 R16 2.84102 -0.00243 0.00000 -0.01137 -0.01234 2.82869 R17 4.31829 0.00321 0.00000 0.04994 0.05088 4.36917 R18 2.64584 -0.00288 0.00000 -0.00653 -0.00608 2.63976 R19 2.26860 -0.00842 0.00000 -0.00680 -0.00717 2.26143 R20 2.81944 -0.00157 0.00000 -0.00252 -0.00317 2.81628 R21 4.36193 0.00257 0.00000 0.06602 0.06551 4.42744 R22 4.01836 -0.00186 0.00000 -0.02987 -0.02700 3.99136 R23 3.98386 -0.00144 0.00000 -0.03644 -0.03618 3.94768 R24 2.02427 -0.00003 0.00000 -0.00132 -0.00132 2.02295 R25 2.62306 0.00493 0.00000 -0.00043 -0.00175 2.62131 R26 5.25480 0.00275 0.00000 0.09787 0.09847 5.35327 R27 2.02414 -0.00006 0.00000 -0.00166 -0.00166 2.02248 R28 5.43446 0.00236 0.00000 -0.01831 -0.02030 5.41416 R29 2.02123 -0.00124 0.00000 -0.00209 -0.00112 2.02011 R30 2.03546 0.00069 0.00000 0.00119 0.00119 2.03665 R31 2.03282 0.00029 0.00000 0.00001 0.00001 2.03283 R32 2.03694 0.00064 0.00000 0.00073 0.00073 2.03767 R33 2.01639 -0.00036 0.00000 0.00098 0.00184 2.01823 R34 2.03306 0.00025 0.00000 0.00038 0.00038 2.03344 A1 1.98057 0.00039 0.00000 0.00806 0.00859 1.98916 A2 1.98463 -0.00122 0.00000 0.00707 0.00771 1.99233 A3 2.31119 0.00090 0.00000 -0.01298 -0.01436 2.29683 A4 1.97766 0.00047 0.00000 0.00808 0.00821 1.98587 A5 2.31745 0.00094 0.00000 -0.01348 -0.01390 2.30355 A6 1.98025 -0.00134 0.00000 0.00700 0.00715 1.98740 A7 2.15584 0.00086 0.00000 0.00597 0.00441 2.16025 A8 2.03474 0.00248 0.00000 0.02503 0.02631 2.06105 A9 1.79765 -0.00182 0.00000 -0.02604 -0.02755 1.77010 A10 1.94587 -0.00062 0.00000 -0.00471 -0.00506 1.94082 A11 1.50054 -0.00449 0.00000 -0.03328 -0.03256 1.46798 A12 1.92391 0.00121 0.00000 0.01084 0.01034 1.93425 A13 2.14767 0.00121 0.00000 0.00366 0.00321 2.15088 A14 2.01198 0.00288 0.00000 0.02865 0.02924 2.04122 A15 1.82710 -0.00207 0.00000 -0.01907 -0.02003 1.80706 A16 1.93901 -0.00088 0.00000 -0.00908 -0.00935 1.92966 A17 1.52454 -0.00439 0.00000 -0.03061 -0.03046 1.49408 A18 1.93429 0.00107 0.00000 0.00912 0.00860 1.94289 A19 2.00150 0.00250 0.00000 0.02345 0.02370 2.02520 A20 2.01858 0.00240 0.00000 0.00934 0.00981 2.02839 A21 2.12597 -0.00036 0.00000 0.00077 0.00077 2.12673 A22 1.87232 -0.00200 0.00000 -0.00748 -0.00794 1.86438 A23 2.13076 0.00374 0.00000 0.01983 0.01855 2.14930 A24 2.28229 0.00233 0.00000 0.00662 0.00713 2.28942 A25 2.12704 -0.00062 0.00000 -0.00407 -0.00323 2.12381 A26 1.87365 -0.00233 0.00000 -0.00685 -0.00697 1.86667 A27 2.04000 0.00305 0.00000 0.09764 0.09782 2.13783 A28 2.28042 0.00292 0.00000 0.01058 0.00988 2.29031 A29 1.91214 0.00455 0.00000 0.01037 0.01013 1.92227 A30 1.98761 0.00080 0.00000 -0.01106 -0.01144 1.97617 A31 1.59536 -0.00399 0.00000 -0.02731 -0.02651 1.56885 A32 1.96598 0.00042 0.00000 0.00628 0.00548 1.97146 A33 1.02850 0.00072 0.00000 0.00273 0.00273 1.03123 A34 1.99229 0.00013 0.00000 0.00500 0.00428 1.99658 A35 1.86895 -0.00031 0.00000 0.00553 0.00627 1.87521 A36 2.04778 0.00271 0.00000 0.01722 0.01694 2.06471 A37 1.90698 -0.00539 0.00000 -0.04331 -0.04262 1.86436 A38 2.32198 0.00256 0.00000 0.02548 0.02503 2.34701 A39 1.93248 0.00049 0.00000 0.02712 0.02560 1.95807 A40 1.97175 0.00052 0.00000 -0.00410 -0.00377 1.96797 A41 1.61621 -0.00400 0.00000 -0.05438 -0.05419 1.56202 A42 1.00855 0.00040 0.00000 0.00054 0.00150 1.01005 A43 1.88088 0.00013 0.00000 -0.00184 -0.00172 1.87915 A44 1.99978 -0.00040 0.00000 0.01180 0.01263 2.01241 A45 2.05170 0.00281 0.00000 0.01794 0.01736 2.06906 A46 2.25313 0.00220 0.00000 0.07504 0.07571 2.32884 A47 1.97176 -0.00517 0.00000 -0.09775 -0.09842 1.87334 A48 1.83535 -0.00320 0.00000 -0.01526 -0.01529 1.82006 A49 1.94850 0.00111 0.00000 0.00195 0.00198 1.95047 A50 1.87600 -0.00016 0.00000 -0.00371 -0.00368 1.87233 A51 1.93919 0.00096 0.00000 0.00670 0.00653 1.94572 A52 1.94927 0.00109 0.00000 0.00537 0.00547 1.95474 A53 1.91377 0.00009 0.00000 0.00400 0.00395 1.91772 A54 2.64145 -0.00105 0.00000 0.01377 0.01130 2.65275 A55 0.98215 -0.00181 0.00000 0.00557 0.00535 0.98750 A56 2.72739 0.00273 0.00000 0.07423 0.07408 2.80147 A57 2.09930 -0.00043 0.00000 0.00988 0.00923 2.10853 A58 1.95010 0.00042 0.00000 0.00390 0.00348 1.95358 A59 1.82202 -0.00187 0.00000 0.00447 0.00629 1.82831 A60 1.88413 -0.00048 0.00000 -0.01195 -0.01275 1.87138 A61 1.93580 0.00107 0.00000 0.00513 0.00408 1.93989 A62 1.91380 0.00024 0.00000 0.00079 0.00098 1.91479 A63 1.95626 0.00051 0.00000 -0.00265 -0.00242 1.95383 A64 2.69410 -0.00295 0.00000 -0.05481 -0.05705 2.63705 A65 1.01840 0.00020 0.00000 -0.00941 -0.01035 1.00805 A66 2.82044 0.00204 0.00000 -0.01521 -0.01982 2.80062 A67 2.12609 -0.00196 0.00000 -0.04092 -0.04285 2.08324 D1 -0.01534 0.00007 0.00000 0.00107 0.00091 -0.01443 D2 2.98030 0.00060 0.00000 0.01690 0.01597 2.99627 D3 -3.02135 -0.00054 0.00000 -0.02110 -0.02073 -3.04208 D4 -0.02572 0.00000 0.00000 -0.00527 -0.00567 -0.03138 D5 2.32850 0.00692 0.00000 0.10188 0.10227 2.43077 D6 -0.20864 0.00200 0.00000 0.05391 0.05250 -0.15613 D7 -2.31736 0.00039 0.00000 0.04488 0.04486 -2.27251 D8 -0.94891 0.00762 0.00000 0.12414 0.12398 -0.82493 D9 2.79714 0.00271 0.00000 0.07618 0.07422 2.87136 D10 0.68841 0.00110 0.00000 0.06715 0.06657 0.75498 D11 0.98822 -0.00746 0.00000 -0.09947 -0.09929 0.88893 D12 -2.82598 -0.00259 0.00000 -0.06475 -0.06301 -2.88899 D13 -0.69632 -0.00100 0.00000 -0.04969 -0.04911 -0.74543 D14 -2.29950 -0.00681 0.00000 -0.08357 -0.08415 -2.38365 D15 0.16949 -0.00194 0.00000 -0.04884 -0.04787 0.12161 D16 2.29915 -0.00035 0.00000 -0.03378 -0.03397 2.26518 D17 -0.91693 0.00210 0.00000 0.01540 0.01548 -0.90145 D18 2.75892 -0.00259 0.00000 -0.02913 -0.02996 2.72896 D19 1.12338 0.00229 0.00000 0.00630 0.00503 1.12841 D20 1.61548 0.00062 0.00000 -0.06651 -0.06680 1.54868 D21 -0.49600 -0.00026 0.00000 -0.08085 -0.08063 -0.57663 D22 -2.61624 -0.00150 0.00000 -0.07131 -0.07170 -2.68795 D23 1.64814 0.00214 0.00000 0.01015 0.01087 1.65901 D24 -2.51225 0.00034 0.00000 -0.06981 -0.06993 -2.58218 D25 1.65945 -0.00054 0.00000 -0.08415 -0.08375 1.57570 D26 -0.46079 -0.00178 0.00000 -0.07461 -0.07483 -0.53562 D27 -2.47959 0.00186 0.00000 0.00685 0.00774 -2.47185 D28 -0.56733 -0.00188 0.00000 -0.08634 -0.08679 -0.65411 D29 -2.67881 -0.00277 0.00000 -0.10069 -0.10061 -2.77942 D30 1.48414 -0.00400 0.00000 -0.09114 -0.09169 1.39245 D31 -0.53466 -0.00036 0.00000 -0.00969 -0.00912 -0.54378 D32 0.98514 -0.00179 0.00000 -0.03211 -0.03324 0.95189 D33 -2.75050 0.00310 0.00000 0.00131 0.00119 -2.74931 D34 -1.08584 -0.00187 0.00000 -0.03385 -0.03412 -1.11995 D35 -1.55828 -0.00007 0.00000 0.01360 0.01418 -1.54409 D36 2.67787 0.00161 0.00000 0.02476 0.02521 2.70307 D37 0.57440 0.00046 0.00000 0.01741 0.01800 0.59240 D38 -1.65502 -0.00238 0.00000 -0.00979 -0.00902 -1.66404 D39 2.56900 0.00016 0.00000 0.02073 0.02063 2.58963 D40 0.52195 0.00185 0.00000 0.03189 0.03165 0.55361 D41 -1.58152 0.00070 0.00000 0.02454 0.02445 -1.55707 D42 2.47225 -0.00215 0.00000 -0.00266 -0.00258 2.46968 D43 0.62144 0.00272 0.00000 0.04153 0.04183 0.66326 D44 -1.42561 0.00440 0.00000 0.05269 0.05285 -1.37276 D45 2.75411 0.00325 0.00000 0.04534 0.04565 2.79976 D46 0.52469 0.00041 0.00000 0.01814 0.01862 0.54331 D47 -1.10472 -0.00119 0.00000 -0.02080 -0.02180 -1.12651 D48 0.98855 -0.00083 0.00000 -0.00988 -0.01115 0.97739 D49 3.07280 -0.00143 0.00000 -0.01634 -0.01681 3.05599 D50 -1.02707 0.00137 0.00000 0.03641 0.03677 -0.99030 D51 1.07760 0.00116 0.00000 0.03610 0.03626 1.11386 D52 -3.10620 0.00183 0.00000 0.03981 0.03993 -3.06627 D53 -2.89815 0.00030 0.00000 0.00257 0.00185 -2.89630 D54 0.17366 0.00003 0.00000 0.00158 0.00158 0.17523 D55 1.98681 0.00114 0.00000 0.03959 0.03936 2.02617 D56 2.07390 0.00132 0.00000 0.00484 0.00352 2.07741 D57 -2.40852 -0.00307 0.00000 -0.03220 -0.03295 -2.44147 D58 -0.11137 0.00046 0.00000 0.00014 -0.00039 -0.11176 D59 -1.14601 0.00084 0.00000 0.00331 0.00276 -1.14325 D60 0.65476 -0.00355 0.00000 -0.03373 -0.03371 0.62105 D61 2.95191 -0.00002 0.00000 -0.00139 -0.00115 2.95076 D62 -1.81139 0.00292 0.00000 -0.05237 -0.05105 -1.86245 D63 2.91150 -0.00036 0.00000 -0.00684 -0.00572 2.90578 D64 -0.16773 -0.00006 0.00000 -0.00201 -0.00158 -0.16930 D65 -2.02289 -0.00066 0.00000 -0.00435 -0.00366 -2.02655 D66 -2.07018 -0.00121 0.00000 -0.01013 -0.01064 -2.08082 D67 0.09429 -0.00016 0.00000 0.00093 0.00018 0.09447 D68 2.41381 0.00354 0.00000 0.03448 0.03439 2.44820 D69 1.14124 -0.00066 0.00000 -0.00391 -0.00521 1.13603 D70 -2.97748 0.00039 0.00000 0.00715 0.00562 -2.97186 D71 -0.65796 0.00409 0.00000 0.04071 0.03983 -0.61813 D72 1.98185 -0.00233 0.00000 -0.10271 -0.10287 1.87898 D73 -0.04765 -0.00017 0.00000 0.03561 0.03529 -0.01235 D74 -2.18817 -0.00122 0.00000 0.00523 0.00649 -2.18168 D75 1.80361 -0.00326 0.00000 -0.02576 -0.02604 1.77757 D76 -1.20518 -0.00129 0.00000 0.02979 0.03032 -1.17486 D77 2.15061 0.00091 0.00000 0.02981 0.02902 2.17963 D78 0.01009 -0.00014 0.00000 -0.00056 0.00021 0.01030 D79 -2.28131 -0.00218 0.00000 -0.03156 -0.03232 -2.31363 D80 0.99308 -0.00021 0.00000 0.02400 0.02405 1.01713 D81 -1.86650 0.00306 0.00000 0.05627 0.05572 -1.81078 D82 2.27616 0.00201 0.00000 0.02590 0.02692 2.30308 D83 -0.01524 -0.00002 0.00000 -0.00510 -0.00562 -0.02085 D84 -3.02403 0.00195 0.00000 0.05046 0.05075 -2.97328 D85 1.13812 0.00135 0.00000 0.04644 0.04556 1.18368 D86 -1.00240 0.00031 0.00000 0.01606 0.01675 -0.98565 D87 2.98938 -0.00173 0.00000 -0.01493 -0.01578 2.97361 D88 -0.01941 0.00024 0.00000 0.04062 0.04058 0.02118 D89 -2.79886 -0.00379 0.00000 -0.02508 -0.02573 -2.82459 D90 -0.03549 -0.00115 0.00000 -0.03985 -0.04090 -0.07639 D91 -1.40924 -0.00483 0.00000 -0.02883 -0.02900 -1.43824 D92 1.35413 -0.00219 0.00000 -0.04360 -0.04416 1.30996 D93 1.86120 -0.00365 0.00000 -0.02270 -0.02259 1.83862 D94 -1.65861 -0.00101 0.00000 -0.03747 -0.03775 -1.69636 D95 2.70135 0.00473 0.00000 0.11486 0.11503 2.81638 D96 0.04454 0.00128 0.00000 0.02888 0.02903 0.07358 D97 -1.92851 0.00452 0.00000 0.06710 0.06697 -1.86154 D98 1.69786 0.00108 0.00000 -0.01888 -0.01903 1.67883 D99 1.34094 0.00595 0.00000 0.11403 0.11302 1.45396 D100 -1.31587 0.00250 0.00000 0.02805 0.02702 -1.28885 D101 0.41384 -0.00195 0.00000 0.02527 0.02513 0.43897 D102 -0.87744 0.00301 0.00000 -0.07212 -0.07220 -0.94964 D103 0.42058 -0.00250 0.00000 -0.03878 -0.03879 0.38179 D104 -1.69695 -0.00186 0.00000 0.02859 0.02858 -1.66837 D105 -2.98823 0.00310 0.00000 -0.06879 -0.06875 -3.05698 D106 -1.69020 -0.00241 0.00000 -0.03546 -0.03534 -1.72555 D107 2.44330 -0.00345 0.00000 0.01474 0.01468 2.45798 D108 1.15203 0.00152 0.00000 -0.08264 -0.08266 1.06937 D109 2.45005 -0.00399 0.00000 -0.04931 -0.04925 2.40080 D110 -0.51722 0.00146 0.00000 0.07541 0.07380 -0.44342 D111 1.05244 -0.00200 0.00000 -0.10903 -0.10826 0.94418 D112 -0.42694 0.00249 0.00000 0.04745 0.04793 -0.37901 D113 1.58563 0.00141 0.00000 0.08540 0.08393 1.66955 D114 -3.12790 -0.00205 0.00000 -0.09904 -0.09814 3.05715 D115 1.67591 0.00244 0.00000 0.05743 0.05805 1.73396 D116 -2.55204 0.00287 0.00000 0.08827 0.08644 -2.46560 D117 -0.98238 -0.00059 0.00000 -0.09617 -0.09562 -1.07800 D118 -2.46176 0.00389 0.00000 0.06030 0.06057 -2.40119 Item Value Threshold Converged? Maximum Force 0.014043 0.000450 NO RMS Force 0.002741 0.000300 NO Maximum Displacement 0.409044 0.001800 NO RMS Displacement 0.081605 0.001200 NO Predicted change in Energy=-1.603587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698736 -0.497325 1.081012 2 1 0 -1.131318 -1.477303 1.138496 3 6 0 0.678311 -0.493062 1.075925 4 1 0 1.114227 -1.470962 1.144424 5 6 0 -1.618715 0.516765 0.908817 6 1 0 -1.563437 1.459600 1.407606 7 6 0 1.599735 0.517079 0.865849 8 1 0 1.571808 1.451731 1.382312 9 8 0 2.906602 0.133527 0.626047 10 8 0 -2.925402 0.169180 0.643649 11 6 0 1.162106 1.149901 -2.257582 12 6 0 -1.125788 1.184228 -2.248499 13 8 0 0.010845 0.744649 -2.931265 14 8 0 -2.210197 1.163129 -2.754158 15 8 0 2.251140 1.107030 -2.775201 16 6 0 0.721653 1.687096 -0.931662 17 1 0 1.245945 2.564652 -0.613881 18 6 0 -0.665216 1.714326 -0.934007 19 1 0 -1.159909 2.602811 -0.600374 20 6 0 -3.133314 -0.769714 -0.457878 21 1 0 -2.674176 -0.295536 -1.298773 22 1 0 -2.687633 -1.729596 -0.254073 23 1 0 -4.195494 -0.879782 -0.587659 24 6 0 3.107009 -0.809082 -0.471749 25 1 0 2.641887 -1.761709 -0.274604 26 1 0 2.667637 -0.334299 -1.321547 27 1 0 4.168535 -0.940831 -0.588773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072748 0.000000 3 C 1.377062 2.060922 0.000000 4 H 2.058841 2.245562 1.072848 0.000000 5 C 1.379997 2.065579 2.514757 3.387557 0.000000 6 H 2.164238 2.980695 2.991377 3.978359 1.068075 7 C 2.521562 3.392719 1.383307 2.065339 3.218736 8 H 3.007485 3.993191 2.162043 2.967845 3.358242 9 O 3.688283 4.377462 2.358026 2.460835 4.550310 10 O 2.365070 2.484858 3.689468 4.388558 1.377883 11 C 4.162006 4.867786 3.747753 4.294747 4.261444 12 C 3.754416 4.307611 4.137617 4.855886 3.264525 13 O 4.259621 4.775412 4.246765 4.768398 4.177753 14 O 4.444114 4.825827 5.075035 5.761004 3.766300 15 O 5.113326 5.782458 4.457046 4.827222 5.375516 16 C 3.292424 4.210995 2.964014 3.799681 3.199118 17 H 4.003767 5.005957 3.539388 4.403994 3.836499 18 C 2.992127 3.833930 3.273752 4.199089 2.395686 19 H 3.556766 4.435292 3.971582 4.981129 2.615291 20 C 2.893017 2.656516 4.117957 4.593553 2.411824 21 H 3.099429 3.117253 4.113074 4.658630 2.578233 22 H 2.693818 2.103573 3.824590 4.059166 2.746095 23 H 3.893334 3.567326 5.164400 5.616292 3.290832 24 C 4.122130 4.582884 2.897196 2.649770 5.098657 25 H 3.820488 4.039160 2.699820 2.105213 4.974400 26 H 4.139002 4.668011 3.119375 3.128274 4.906286 27 H 5.164804 5.599973 3.892734 3.551592 6.153017 6 7 8 9 10 6 H 0.000000 7 C 3.344772 0.000000 8 H 3.135357 1.068217 0.000000 9 O 4.727637 1.382939 2.022690 0.000000 10 O 2.025774 4.543926 4.734496 5.832139 0.000000 11 C 4.578001 3.216800 3.675293 3.520170 5.107511 12 C 3.692488 4.191983 4.531155 5.062327 3.554356 13 O 4.670687 4.122430 4.641499 4.627456 4.661836 14 O 4.222140 5.295036 5.612239 6.218319 3.611722 15 O 5.671964 3.745613 4.226727 3.598031 6.274128 16 C 3.278043 2.317545 2.476416 3.100651 4.252844 17 H 3.633205 2.550946 2.308585 3.194616 4.971901 18 C 2.520880 3.130956 3.230876 4.206017 3.159891 19 H 2.345581 3.757090 3.566274 4.913043 3.253785 20 C 3.303693 5.080338 5.518993 6.202526 1.462228 21 H 3.411558 4.859243 5.316910 5.918962 2.012977 22 H 3.767753 4.968229 5.562502 5.961653 2.113714 23 H 4.047408 6.135844 6.525221 7.275963 2.056593 24 C 5.521953 2.412416 3.302372 1.460764 6.212173 25 H 5.558005 2.753106 3.770496 2.114987 5.963743 26 H 5.344936 2.578752 3.420760 2.017199 5.949586 27 H 6.527105 3.292440 4.043825 2.054874 7.285254 11 12 13 14 15 11 C 0.000000 12 C 2.288169 0.000000 13 O 1.394087 1.396901 0.000000 14 O 3.408693 1.196695 2.267050 0.000000 15 O 1.206550 3.418628 2.274774 4.461739 0.000000 16 C 1.496876 2.323784 2.322039 3.491672 2.464638 17 H 2.170323 3.194160 3.195019 4.299996 2.793991 18 C 2.325840 1.490309 2.320855 2.450252 3.501990 19 H 3.201412 2.174823 3.202574 2.795456 4.313060 20 C 5.037309 3.324812 4.277461 3.140211 6.155039 21 H 4.210185 2.342902 3.310038 2.112137 5.329706 22 H 5.208267 3.861019 4.535530 3.853080 6.228484 23 H 5.967590 4.054827 5.081786 3.578911 7.091674 24 C 3.287775 5.004668 4.248474 6.113239 3.116070 25 H 3.820919 5.173991 4.501340 6.184301 3.825615 26 H 2.312063 4.189897 3.288444 5.299804 2.089022 27 H 4.024264 5.941415 5.061077 7.057177 3.556769 16 17 18 19 20 16 C 0.000000 17 H 1.070501 0.000000 18 C 1.387138 2.116145 0.000000 19 H 2.118623 2.406195 1.070251 0.000000 20 C 4.595776 5.506382 3.533930 3.910059 0.000000 21 H 3.949336 4.900724 2.865052 3.343827 1.068998 22 H 4.874027 5.834643 4.051306 4.606909 1.077747 23 H 5.557476 6.440036 4.394567 4.619891 1.075725 24 C 3.483152 3.855625 4.561903 5.464811 6.240463 25 H 4.001659 4.558636 4.842991 5.797311 5.862644 26 H 2.832826 3.305438 3.931280 4.878199 5.881033 27 H 4.347938 4.564052 5.525775 6.399207 7.305026 21 22 23 24 25 21 H 0.000000 22 H 1.774290 0.000000 23 H 1.778042 1.762698 0.000000 24 C 5.862577 5.871338 7.303765 0.000000 25 H 5.608842 5.329657 6.901128 1.078287 0.000000 26 H 5.342002 5.636069 6.923778 1.068000 1.770382 27 H 6.909645 6.909502 8.364251 1.076052 1.761589 26 27 26 H 0.000000 27 H 1.776944 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.730492 1.997592 -0.204987 2 1 0 1.162457 2.419014 -1.091891 3 6 0 -0.646441 2.011571 -0.192291 4 1 0 -1.082669 2.455182 -1.066314 5 6 0 1.649049 1.437198 0.659075 6 1 0 1.603513 1.538355 1.721373 7 6 0 -1.569665 1.444845 0.667952 8 1 0 -1.531728 1.564232 1.728799 9 8 0 -2.880924 1.389215 0.232030 10 8 0 2.950617 1.305837 0.226379 11 6 0 -1.182966 -1.689307 0.055291 12 6 0 1.104813 -1.727782 0.072702 13 8 0 -0.043672 -2.173755 -0.585645 14 8 0 2.180646 -2.202886 -0.148521 15 8 0 -2.280507 -2.135084 -0.173729 16 6 0 -0.719737 -0.676180 1.055107 17 1 0 -1.237328 -0.710380 1.991537 18 6 0 0.666942 -0.709210 1.068594 19 1 0 1.168475 -0.747972 2.013263 20 6 0 3.138768 0.644053 -1.063874 21 1 0 2.666468 -0.307381 -0.943607 22 1 0 2.695052 1.205929 -1.869448 23 1 0 4.198476 0.550567 -1.223445 24 6 0 -3.100979 0.738320 -1.057056 25 1 0 -2.634118 1.277837 -1.865551 26 1 0 -2.675041 -0.234821 -0.946616 27 1 0 -4.164502 0.696230 -1.215279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7810540 0.5277631 0.3606798 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1038.5385343139 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.565737271 A.U. after 14 cycles Convg = 0.8301D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006363256 0.000136653 -0.000557197 2 1 -0.000249896 -0.000574976 -0.004190767 3 6 -0.006820026 -0.000725655 -0.001164615 4 1 0.000129089 -0.000576264 -0.004424145 5 6 -0.002037634 -0.000381360 -0.001351698 6 1 0.004731953 0.002754043 -0.005892046 7 6 0.001426434 -0.001282538 0.001680664 8 1 -0.005337623 0.003472876 -0.005966629 9 8 0.000756127 0.003178959 0.002571484 10 8 0.001511582 0.003428414 0.004597232 11 6 0.015194719 -0.001326617 -0.009053663 12 6 -0.003163784 0.000274524 -0.000830081 13 8 0.001921960 0.000699564 0.002851489 14 8 0.008289480 -0.001314270 0.001316638 15 8 -0.024845432 0.000025955 0.009323763 16 6 0.003076206 0.006645363 0.000926663 17 1 0.007500317 -0.006707191 0.006335199 18 6 -0.001430361 0.006089803 0.000610521 19 1 -0.007885565 -0.006815022 0.006086202 20 6 0.002514087 0.005856797 0.003302995 21 1 -0.008455040 -0.011060089 -0.006392043 22 1 -0.000918842 -0.000930969 0.000135292 23 1 -0.000519694 0.002934813 0.000941517 24 6 -0.001854411 0.005046640 0.003557682 25 1 0.000845862 -0.000904558 0.000684850 26 1 0.008774058 -0.010795860 -0.005824454 27 1 0.000483175 0.002850965 0.000725149 ------------------------------------------------------------------- Cartesian Forces: Max 0.024845432 RMS 0.005449860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016510235 RMS 0.002395892 Search for a saddle point. Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04570 -0.00489 -0.00257 -0.00137 0.00176 Eigenvalues --- 0.00315 0.00532 0.00601 0.00915 0.00925 Eigenvalues --- 0.01183 0.01549 0.01681 0.01781 0.01978 Eigenvalues --- 0.02173 0.02402 0.02630 0.02836 0.03251 Eigenvalues --- 0.03728 0.03752 0.03839 0.03976 0.04252 Eigenvalues --- 0.04335 0.04623 0.04840 0.04972 0.05069 Eigenvalues --- 0.05110 0.05867 0.06988 0.07718 0.08004 Eigenvalues --- 0.08946 0.09952 0.10871 0.11180 0.11405 Eigenvalues --- 0.11959 0.12644 0.13855 0.14466 0.14615 Eigenvalues --- 0.16079 0.16722 0.17323 0.17843 0.18232 Eigenvalues --- 0.21337 0.23004 0.24017 0.30311 0.30321 Eigenvalues --- 0.33616 0.34878 0.36720 0.36992 0.39389 Eigenvalues --- 0.40031 0.40110 0.40158 0.40321 0.40540 Eigenvalues --- 0.40663 0.40775 0.40987 0.41210 0.42067 Eigenvalues --- 0.44738 0.48958 0.51070 0.51796 0.54756 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D8 1 0.53970 0.52848 0.18023 -0.17396 0.12961 D11 R28 D18 D33 D16 1 -0.12227 0.11189 -0.10884 0.10858 -0.10770 RFO step: Lambda0=2.977778794D-04 Lambda=-2.42214917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.08758376 RMS(Int)= 0.00390105 Iteration 2 RMS(Cart)= 0.00393449 RMS(Int)= 0.00114249 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00114242 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02720 0.00040 0.00000 -0.00045 -0.00045 2.02675 R2 2.60227 -0.00390 0.00000 -0.00520 -0.00382 2.59845 R3 2.60782 0.00151 0.00000 -0.00062 -0.00065 2.60717 R4 2.02739 0.00030 0.00000 -0.00025 -0.00025 2.02714 R5 2.61407 0.00166 0.00000 0.00244 0.00425 2.61832 R6 2.01837 -0.00008 0.00000 -0.00001 -0.00001 2.01835 R7 2.60382 -0.00227 0.00000 -0.00553 -0.00367 2.60015 R8 4.52719 -0.01021 0.00000 -0.09956 -0.10162 4.42557 R9 2.01864 0.00029 0.00000 0.00047 0.00047 2.01911 R10 2.61338 0.00055 0.00000 0.00029 0.00043 2.61381 R11 4.37953 -0.00858 0.00000 -0.06973 -0.07062 4.30891 R12 2.76044 0.00025 0.00000 -0.00246 -0.00191 2.75854 R13 2.76321 0.00030 0.00000 0.00455 0.00765 2.77087 R14 2.63444 -0.00155 0.00000 0.00235 0.00328 2.63773 R15 2.28005 -0.01651 0.00000 -0.04042 -0.04160 2.23845 R16 2.82869 0.00061 0.00000 0.00256 0.00176 2.83044 R17 4.36917 0.00186 0.00000 0.03801 0.03802 4.40718 R18 2.63976 0.00056 0.00000 -0.00175 -0.00118 2.63858 R19 2.26143 -0.00201 0.00000 0.00740 0.00944 2.27087 R20 2.81628 0.00023 0.00000 0.00692 0.00727 2.82354 R21 4.42744 0.00231 0.00000 0.08594 0.08436 4.51180 R22 3.99136 -0.00094 0.00000 -0.03564 -0.03187 3.95949 R23 3.94768 -0.00134 0.00000 0.01265 0.01314 3.96082 R24 2.02295 0.00006 0.00000 -0.00140 -0.00140 2.02155 R25 2.62131 0.00381 0.00000 0.00395 0.00166 2.62297 R26 5.35327 -0.00028 0.00000 0.06251 0.06298 5.41625 R27 2.02248 -0.00012 0.00000 -0.00121 -0.00121 2.02127 R28 5.41416 0.00149 0.00000 -0.02230 -0.02706 5.38710 R29 2.02011 -0.00098 0.00000 0.00070 0.00179 2.02190 R30 2.03665 0.00047 0.00000 0.00100 0.00100 2.03765 R31 2.03283 0.00010 0.00000 0.00009 0.00009 2.03292 R32 2.03767 0.00056 0.00000 -0.00015 -0.00015 2.03752 R33 2.01823 -0.00100 0.00000 -0.00164 -0.00073 2.01749 R34 2.03344 0.00005 0.00000 -0.00014 -0.00014 2.03330 A1 1.98916 0.00033 0.00000 0.01165 0.01241 2.00157 A2 1.99233 -0.00070 0.00000 0.01218 0.01310 2.00543 A3 2.29683 0.00040 0.00000 -0.02213 -0.02404 2.27279 A4 1.98587 0.00052 0.00000 0.01073 0.01057 1.99644 A5 2.30355 0.00001 0.00000 -0.02105 -0.02104 2.28251 A6 1.98740 -0.00049 0.00000 0.01210 0.01202 1.99941 A7 2.16025 0.00059 0.00000 -0.00152 -0.00268 2.15757 A8 2.06105 0.00137 0.00000 0.02551 0.02764 2.08869 A9 1.77010 -0.00131 0.00000 -0.02276 -0.02569 1.74442 A10 1.94082 -0.00062 0.00000 -0.00955 -0.00980 1.93102 A11 1.46798 -0.00246 0.00000 -0.01098 -0.00985 1.45812 A12 1.93425 0.00103 0.00000 0.00283 0.00213 1.93638 A13 2.15088 0.00072 0.00000 -0.00187 -0.00171 2.14916 A14 2.04122 0.00174 0.00000 0.02070 0.02155 2.06278 A15 1.80706 -0.00174 0.00000 -0.02508 -0.02707 1.77999 A16 1.92966 -0.00032 0.00000 -0.00493 -0.00525 1.92441 A17 1.49408 -0.00272 0.00000 -0.01032 -0.01016 1.48392 A18 1.94289 0.00066 0.00000 0.01019 0.01034 1.95324 A19 2.02520 0.00146 0.00000 0.00930 0.00927 2.03447 A20 2.02839 0.00167 0.00000 0.01410 0.01456 2.04296 A21 2.12673 -0.00068 0.00000 -0.00490 -0.00481 2.12193 A22 1.86438 -0.00033 0.00000 -0.00072 -0.00100 1.86337 A23 2.14930 0.00245 0.00000 -0.01062 -0.01201 2.13729 A24 2.28942 0.00103 0.00000 0.00612 0.00635 2.29577 A25 2.12381 -0.00093 0.00000 -0.00500 -0.00302 2.12079 A26 1.86667 -0.00080 0.00000 0.00086 0.00027 1.86694 A27 2.13783 0.00267 0.00000 0.12538 0.12588 2.26371 A28 2.29031 0.00174 0.00000 0.00382 0.00249 2.29280 A29 1.92227 0.00187 0.00000 0.00037 0.00004 1.92230 A30 1.97617 0.00030 0.00000 -0.01089 -0.01107 1.96510 A31 1.56885 -0.00254 0.00000 -0.02138 -0.02032 1.54852 A32 1.97146 0.00044 0.00000 0.00507 0.00368 1.97514 A33 1.03123 -0.00025 0.00000 -0.00440 -0.00425 1.02698 A34 1.99658 -0.00003 0.00000 0.00572 0.00554 2.00211 A35 1.87521 -0.00045 0.00000 0.00018 0.00073 1.87595 A36 2.06471 0.00212 0.00000 0.01771 0.01737 2.08208 A37 1.86436 -0.00393 0.00000 -0.02593 -0.02531 1.83905 A38 2.34701 0.00168 0.00000 0.00695 0.00653 2.35354 A39 1.95807 0.00047 0.00000 0.03544 0.03267 1.99075 A40 1.96797 0.00018 0.00000 -0.01072 -0.01034 1.95764 A41 1.56202 -0.00279 0.00000 -0.04630 -0.04542 1.51660 A42 1.01005 0.00031 0.00000 0.00846 0.00976 1.01981 A43 1.87915 -0.00031 0.00000 -0.00241 -0.00187 1.87728 A44 2.01241 0.00005 0.00000 0.00912 0.00993 2.02233 A45 2.06906 0.00212 0.00000 0.01221 0.01170 2.08076 A46 2.32884 0.00184 0.00000 0.09436 0.09562 2.42446 A47 1.87334 -0.00411 0.00000 -0.11153 -0.11248 1.76086 A48 1.82006 -0.00108 0.00000 -0.00295 -0.00475 1.81530 A49 1.95047 0.00026 0.00000 0.00044 0.00127 1.95175 A50 1.87233 -0.00060 0.00000 -0.00641 -0.00604 1.86628 A51 1.94572 0.00060 0.00000 0.00352 0.00333 1.94905 A52 1.95474 0.00046 0.00000 0.00292 0.00386 1.95860 A53 1.91772 0.00027 0.00000 0.00188 0.00169 1.91941 A54 2.65275 -0.00159 0.00000 -0.00334 -0.00415 2.64860 A55 0.98750 -0.00015 0.00000 0.01033 0.01125 0.99876 A56 2.80147 0.00193 0.00000 0.07823 0.07988 2.88135 A57 2.10853 -0.00144 0.00000 -0.00613 -0.00531 2.10321 A58 1.95358 0.00087 0.00000 -0.00196 -0.00240 1.95118 A59 1.82831 -0.00325 0.00000 -0.00277 -0.00144 1.82686 A60 1.87138 0.00000 0.00000 -0.00469 -0.00510 1.86628 A61 1.93989 0.00117 0.00000 0.00516 0.00423 1.94411 A62 1.91479 0.00003 0.00000 0.00385 0.00397 1.91876 A63 1.95383 0.00105 0.00000 -0.00031 0.00004 1.95387 A64 2.63705 0.00180 0.00000 -0.02334 -0.02532 2.61173 A65 1.00805 -0.00327 0.00000 -0.01921 -0.01964 0.98841 A66 2.80062 0.00338 0.00000 -0.01737 -0.01952 2.78109 A67 2.08324 0.00161 0.00000 -0.01745 -0.01897 2.06427 D1 -0.01443 0.00020 0.00000 0.00704 0.00682 -0.00760 D2 2.99627 0.00052 0.00000 0.02656 0.02494 3.02121 D3 -3.04208 -0.00013 0.00000 -0.01399 -0.01306 -3.05514 D4 -0.03138 0.00020 0.00000 0.00553 0.00506 -0.02633 D5 2.43077 0.00497 0.00000 0.08898 0.08956 2.52033 D6 -0.15613 0.00231 0.00000 0.06086 0.05851 -0.09762 D7 -2.27251 0.00122 0.00000 0.05999 0.05998 -2.21253 D8 -0.82493 0.00535 0.00000 0.11001 0.10944 -0.71549 D9 2.87136 0.00269 0.00000 0.08190 0.07839 2.94975 D10 0.75498 0.00159 0.00000 0.08103 0.07985 0.83484 D11 0.88893 -0.00578 0.00000 -0.09033 -0.08962 0.79931 D12 -2.88899 -0.00207 0.00000 -0.06695 -0.06428 -2.95328 D13 -0.74543 -0.00148 0.00000 -0.06027 -0.05873 -0.80416 D14 -2.38365 -0.00540 0.00000 -0.07088 -0.07157 -2.45522 D15 0.12161 -0.00169 0.00000 -0.04750 -0.04623 0.07538 D16 2.26518 -0.00110 0.00000 -0.04082 -0.04068 2.22450 D17 -0.90145 0.00138 0.00000 0.01849 0.01927 -0.88219 D18 2.72896 -0.00124 0.00000 -0.00707 -0.00842 2.72053 D19 1.12841 0.00139 0.00000 0.00808 0.00580 1.13420 D20 1.54868 -0.00115 0.00000 -0.09902 -0.09907 1.44960 D21 -0.57663 -0.00122 0.00000 -0.11438 -0.11343 -0.69006 D22 -2.68795 -0.00227 0.00000 -0.10295 -0.10319 -2.79114 D23 1.65901 0.00088 0.00000 0.00249 0.00398 1.66299 D24 -2.58218 -0.00098 0.00000 -0.10270 -0.10317 -2.68535 D25 1.57570 -0.00106 0.00000 -0.11805 -0.11753 1.45816 D26 -0.53562 -0.00210 0.00000 -0.10662 -0.10730 -0.64291 D27 -2.47185 0.00104 0.00000 -0.00119 -0.00012 -2.47197 D28 -0.65411 -0.00252 0.00000 -0.11687 -0.11723 -0.77134 D29 -2.77942 -0.00259 0.00000 -0.13222 -0.13159 -2.91101 D30 1.39245 -0.00364 0.00000 -0.12079 -0.12135 1.27110 D31 -0.54378 -0.00049 0.00000 -0.01536 -0.01418 -0.55796 D32 0.95189 -0.00230 0.00000 -0.03994 -0.04149 0.91041 D33 -2.74931 0.00121 0.00000 -0.01973 -0.01945 -2.76876 D34 -1.11995 -0.00177 0.00000 -0.02953 -0.02920 -1.14916 D35 -1.54409 0.00091 0.00000 0.01340 0.01469 -1.52940 D36 2.70307 0.00210 0.00000 0.01963 0.02024 2.72331 D37 0.59240 0.00088 0.00000 0.00915 0.00997 0.60237 D38 -1.66404 -0.00089 0.00000 0.00346 0.00416 -1.65989 D39 2.58963 0.00093 0.00000 0.01942 0.01999 2.60962 D40 0.55361 0.00212 0.00000 0.02565 0.02554 0.57915 D41 -1.55707 0.00089 0.00000 0.01516 0.01527 -1.54180 D42 2.46968 -0.00087 0.00000 0.00947 0.00946 2.47913 D43 0.66326 0.00228 0.00000 0.02809 0.02903 0.69229 D44 -1.37276 0.00347 0.00000 0.03432 0.03458 -1.33818 D45 2.79976 0.00225 0.00000 0.02383 0.02431 2.82406 D46 0.54331 0.00048 0.00000 0.01814 0.01849 0.56180 D47 -1.12651 -0.00169 0.00000 -0.01804 -0.01888 -1.14539 D48 0.97739 -0.00184 0.00000 -0.01460 -0.01598 0.96141 D49 3.05599 -0.00225 0.00000 -0.01858 -0.01905 3.03694 D50 -0.99030 0.00115 0.00000 0.04187 0.04322 -0.94708 D51 1.11386 0.00134 0.00000 0.04452 0.04498 1.15884 D52 -3.06627 0.00143 0.00000 0.04296 0.04391 -3.02236 D53 -2.89630 0.00005 0.00000 0.00538 0.00436 -2.89194 D54 0.17523 0.00024 0.00000 0.01215 0.01211 0.18735 D55 2.02617 -0.00002 0.00000 0.02241 0.02192 2.04809 D56 2.07741 0.00035 0.00000 -0.01714 -0.01922 2.05819 D57 -2.44147 -0.00260 0.00000 -0.04611 -0.04703 -2.48850 D58 -0.11176 -0.00008 0.00000 -0.01628 -0.01690 -0.12866 D59 -1.14325 0.00047 0.00000 -0.01016 -0.01107 -1.15433 D60 0.62105 -0.00248 0.00000 -0.03913 -0.03888 0.58217 D61 2.95076 0.00004 0.00000 -0.00930 -0.00875 2.94200 D62 -1.86245 0.00095 0.00000 -0.04702 -0.04524 -1.90769 D63 2.90578 0.00017 0.00000 -0.00791 -0.00640 2.89938 D64 -0.16930 -0.00017 0.00000 -0.00371 -0.00307 -0.17237 D65 -2.02655 -0.00058 0.00000 -0.01174 -0.01110 -2.03765 D66 -2.08082 -0.00045 0.00000 -0.01536 -0.01561 -2.09643 D67 0.09447 -0.00013 0.00000 -0.00699 -0.00792 0.08655 D68 2.44820 0.00265 0.00000 0.01659 0.01658 2.46477 D69 1.13603 -0.00068 0.00000 -0.01012 -0.01152 1.12451 D70 -2.97186 -0.00036 0.00000 -0.00175 -0.00383 -2.97568 D71 -0.61813 0.00243 0.00000 0.02183 0.02066 -0.59747 D72 1.87898 -0.00169 0.00000 -0.10129 -0.10059 1.77839 D73 -0.01235 0.00022 0.00000 0.06073 0.05954 0.04719 D74 -2.18168 -0.00028 0.00000 0.02447 0.02618 -2.15551 D75 1.77757 -0.00203 0.00000 0.00193 0.00195 1.77952 D76 -1.17486 -0.00045 0.00000 0.05371 0.05511 -1.11974 D77 2.17963 0.00057 0.00000 0.05035 0.04839 2.22802 D78 0.01030 0.00007 0.00000 0.01409 0.01502 0.02532 D79 -2.31363 -0.00168 0.00000 -0.00846 -0.00921 -2.32284 D80 1.01713 -0.00010 0.00000 0.04332 0.04396 1.06109 D81 -1.81078 0.00196 0.00000 0.07459 0.07323 -1.73754 D82 2.30308 0.00147 0.00000 0.03833 0.03987 2.34295 D83 -0.02085 -0.00028 0.00000 0.01579 0.01564 -0.00522 D84 -2.97328 0.00130 0.00000 0.06757 0.06880 -2.90448 D85 1.18368 0.00037 0.00000 0.05953 0.05730 1.24098 D86 -0.98565 -0.00012 0.00000 0.02328 0.02393 -0.96172 D87 2.97361 -0.00188 0.00000 0.00073 -0.00030 2.97331 D88 0.02118 -0.00029 0.00000 0.05251 0.05287 0.07404 D89 -2.82459 -0.00541 0.00000 -0.01942 -0.02032 -2.84491 D90 -0.07639 -0.00171 0.00000 -0.03390 -0.03478 -0.11117 D91 -1.43824 -0.00605 0.00000 -0.03048 -0.03029 -1.46853 D92 1.30996 -0.00235 0.00000 -0.04497 -0.04475 1.26522 D93 1.83862 -0.00491 0.00000 -0.01902 -0.01818 1.82044 D94 -1.69636 -0.00120 0.00000 -0.03351 -0.03264 -1.72900 D95 2.81638 0.00407 0.00000 0.14277 0.14314 2.95953 D96 0.07358 0.00135 0.00000 0.04758 0.04684 0.12041 D97 -1.86154 0.00353 0.00000 0.07831 0.07775 -1.78379 D98 1.67883 0.00080 0.00000 -0.01688 -0.01856 1.66028 D99 1.45396 0.00455 0.00000 0.11854 0.11877 1.57273 D100 -1.28885 0.00183 0.00000 0.02335 0.02246 -1.26639 D101 0.43897 -0.00140 0.00000 0.01171 0.01058 0.44955 D102 -0.94964 0.00238 0.00000 -0.06587 -0.06509 -1.01473 D103 0.38179 -0.00221 0.00000 -0.05775 -0.05702 0.32477 D104 -1.66837 -0.00138 0.00000 0.01111 0.01020 -1.65817 D105 -3.05698 0.00240 0.00000 -0.06647 -0.06547 -3.12245 D106 -1.72555 -0.00219 0.00000 -0.05836 -0.05741 -1.78295 D107 2.45798 -0.00251 0.00000 0.00386 0.00258 2.46056 D108 1.06937 0.00127 0.00000 -0.07372 -0.07309 0.99627 D109 2.40080 -0.00332 0.00000 -0.06560 -0.06503 2.33577 D110 -0.44342 0.00178 0.00000 0.06138 0.06082 -0.38260 D111 0.94418 -0.00351 0.00000 -0.06902 -0.06826 0.87592 D112 -0.37901 0.00227 0.00000 0.03443 0.03502 -0.34399 D113 1.66955 0.00147 0.00000 0.06012 0.05933 1.72889 D114 3.05715 -0.00382 0.00000 -0.07027 -0.06975 2.98740 D115 1.73396 0.00195 0.00000 0.03318 0.03353 1.76749 D116 -2.46560 0.00314 0.00000 0.06868 0.06765 -2.39795 D117 -1.07800 -0.00215 0.00000 -0.06171 -0.06143 -1.13943 D118 -2.40119 0.00362 0.00000 0.04173 0.04185 -2.35934 Item Value Threshold Converged? Maximum Force 0.016510 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.446780 0.001800 NO RMS Displacement 0.087915 0.001200 NO Predicted change in Energy=-1.377420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692622 -0.546888 0.990653 2 1 0 -1.139073 -1.522033 0.998063 3 6 0 0.682387 -0.544962 0.981340 4 1 0 1.126756 -1.521273 0.990157 5 6 0 -1.585675 0.500190 0.893041 6 1 0 -1.452947 1.438517 1.385678 7 6 0 1.584972 0.497337 0.844533 8 1 0 1.496407 1.420186 1.375685 9 8 0 2.917676 0.185603 0.644855 10 8 0 -2.922597 0.239312 0.698643 11 6 0 1.193908 1.145457 -2.236653 12 6 0 -1.094124 1.082450 -2.267612 13 8 0 0.071045 0.687971 -2.928183 14 8 0 -2.170025 1.017461 -2.798914 15 8 0 2.269548 1.147818 -2.732755 16 6 0 0.709004 1.654527 -0.914101 17 1 0 1.213274 2.528677 -0.559192 18 6 0 -0.678576 1.635725 -0.943337 19 1 0 -1.219617 2.494419 -0.605726 20 6 0 -3.271746 -0.675258 -0.392976 21 1 0 -2.795821 -0.248257 -1.250851 22 1 0 -2.924059 -1.678021 -0.202560 23 1 0 -4.344216 -0.667900 -0.476908 24 6 0 3.215269 -0.743112 -0.441336 25 1 0 2.816575 -1.726085 -0.248094 26 1 0 2.765672 -0.303261 -1.303999 27 1 0 4.286711 -0.792095 -0.526997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072511 0.000000 3 C 1.375042 2.067042 0.000000 4 H 2.063871 2.265843 1.072718 0.000000 5 C 1.379654 2.073612 2.498848 3.384232 0.000000 6 H 2.162400 3.002270 2.942334 3.946095 1.068067 7 C 2.509819 3.394384 1.385555 2.075079 3.171019 8 H 2.968077 3.967998 2.163318 2.989557 3.252471 9 O 3.700051 4.415653 2.375599 2.498010 4.521143 10 O 2.382471 2.524470 3.700123 4.425144 1.375939 11 C 4.103478 4.798093 3.670783 4.186676 4.235261 12 C 3.665002 4.177319 4.044768 4.724906 3.251212 13 O 4.179156 4.665181 4.144663 4.620462 4.169141 14 O 4.357834 4.682833 4.986755 5.627698 3.773535 15 O 5.050767 5.715401 4.379393 4.721239 5.331845 16 C 3.230924 4.142740 2.903645 3.726448 3.140670 17 H 3.936186 4.936277 3.478841 4.337056 3.749381 18 C 2.916216 3.735308 3.211230 4.118769 2.341912 19 H 3.475011 4.325565 3.920999 4.917122 2.521359 20 C 2.929639 2.683340 4.188184 4.687816 2.424531 21 H 3.088198 3.070006 4.143506 4.693538 2.573111 22 H 2.771737 2.156851 3.961299 4.225665 2.781405 23 H 3.937324 3.630155 5.235297 5.728181 3.294046 24 C 4.166618 4.651761 2.911831 2.648885 5.135701 25 H 3.903776 4.152312 2.731542 2.104924 5.063427 26 H 4.157473 4.693819 3.101818 3.071279 4.940318 27 H 5.211252 5.683111 3.915011 3.580331 6.178303 6 7 8 9 10 6 H 0.000000 7 C 3.226083 0.000000 8 H 2.949428 1.068465 0.000000 9 O 4.606622 1.383167 2.019484 0.000000 10 O 2.017419 4.517304 4.623900 5.840768 0.000000 11 C 4.495888 3.172806 3.635377 3.492246 5.136407 12 C 3.688098 4.147935 4.483139 5.037990 3.585089 13 O 4.636299 4.069607 4.592502 4.595898 4.724093 14 O 4.266414 5.257873 5.570654 6.199696 3.661254 15 O 5.559044 3.699832 4.189416 3.571299 6.289534 16 C 3.163807 2.280176 2.432702 3.076738 4.218092 17 H 3.475586 2.496987 2.247813 3.137628 4.891704 18 C 2.462286 3.100977 3.186671 4.190255 3.111542 19 H 2.266067 3.735948 3.529413 4.900182 3.112399 20 C 3.307519 5.147243 5.500394 6.334597 1.466279 21 H 3.405848 4.913033 5.301473 6.035395 2.013534 22 H 3.794665 5.114679 5.624079 6.190079 2.118569 23 H 4.033070 6.185406 6.473413 7.397425 2.055712 24 C 5.467150 2.418686 3.306949 1.459755 6.319660 25 H 5.559923 2.766638 3.778694 2.112376 6.139804 26 H 5.297632 2.578992 3.429579 2.014975 6.054863 27 H 6.448072 3.292890 4.037348 2.050216 7.385128 11 12 13 14 15 11 C 0.000000 12 C 2.289109 0.000000 13 O 1.395825 1.396276 0.000000 14 O 3.412999 1.201693 2.268847 0.000000 15 O 1.184535 3.396310 2.254566 4.441979 0.000000 16 C 1.497807 2.326056 2.323305 3.499596 2.449398 17 H 2.174292 3.214710 3.210140 4.329761 2.783318 18 C 2.327923 1.494155 2.323743 2.459641 3.483031 19 H 3.210097 2.184324 3.212922 2.809760 4.302541 20 C 5.162966 3.368358 4.411340 3.141277 6.285230 21 H 4.339606 2.387542 3.450926 2.095271 5.459215 22 H 5.391402 3.902986 4.690159 3.817754 6.431237 23 H 6.087346 4.102858 5.228926 3.599897 7.219941 24 C 3.297841 5.023826 4.256589 6.136707 3.117789 25 H 3.851385 5.221100 4.533043 6.236978 3.838241 26 H 2.332181 4.212692 3.298716 5.323550 2.095975 27 H 4.030193 5.957940 5.072290 7.079939 3.563366 16 17 18 19 20 16 C 0.000000 17 H 1.069760 0.000000 18 C 1.388015 2.126976 0.000000 19 H 2.126051 2.433577 1.069608 0.000000 20 C 4.641749 5.514365 3.516826 3.781976 0.000000 21 H 4.002222 4.925707 2.850733 3.228448 1.069946 22 H 4.981095 5.911092 4.070854 4.525143 1.078276 23 H 5.578515 6.411752 4.354441 4.447468 1.075775 24 C 3.500506 3.837509 4.590523 5.493346 6.487550 25 H 4.039054 4.557451 4.899103 5.850761 6.180039 26 H 2.866154 3.314295 3.968953 4.919058 6.117088 27 H 4.351528 4.524884 5.542718 6.413035 7.560548 21 22 23 24 25 21 H 0.000000 22 H 1.777522 0.000000 23 H 1.781184 1.764216 0.000000 24 C 6.085507 6.214693 7.559943 0.000000 25 H 5.889693 5.741016 7.242171 1.078209 0.000000 26 H 5.562020 5.956188 7.167116 1.067611 1.772556 27 H 7.140167 7.272230 8.631966 1.075977 1.763923 26 27 26 H 0.000000 27 H 1.776584 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.762287 1.912500 -0.309289 2 1 0 1.217685 2.260848 -1.215681 3 6 0 -0.612404 1.943508 -0.308636 4 1 0 -1.047391 2.319752 -1.214148 5 6 0 1.642634 1.414673 0.629116 6 1 0 1.515137 1.536088 1.682572 7 6 0 -1.527971 1.463658 0.613993 8 1 0 -1.433053 1.620064 1.666678 9 8 0 -2.862824 1.430223 0.253161 10 8 0 2.975933 1.289262 0.313217 11 6 0 -1.229133 -1.652352 0.096431 12 6 0 1.057622 -1.725463 0.022742 13 8 0 -0.121893 -2.162866 -0.583072 14 8 0 2.118802 -2.228121 -0.232791 15 8 0 -2.318195 -2.083539 -0.080050 16 6 0 -0.712136 -0.620270 1.050867 17 1 0 -1.214276 -0.592846 1.995054 18 6 0 0.674198 -0.681405 1.020453 19 1 0 1.216575 -0.695166 1.942245 20 6 0 3.302799 0.595145 -0.936316 21 1 0 2.799191 -0.344897 -0.849799 22 1 0 2.969771 1.147252 -1.800577 23 1 0 4.372392 0.482825 -0.961740 24 6 0 -3.182139 0.765296 -1.006519 25 1 0 -2.769212 1.290919 -1.852537 26 1 0 -2.760878 -0.211056 -0.911285 27 1 0 -4.255063 0.734813 -1.081553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8050597 0.5191012 0.3584812 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1040.3262234000 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.578067991 A.U. after 14 cycles Convg = 0.4741D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003417721 -0.001004269 -0.000078769 2 1 -0.000303904 -0.000434127 -0.003922511 3 6 -0.002380921 -0.000266893 -0.000639434 4 1 -0.000106831 -0.000153666 -0.004005586 5 6 -0.001829259 0.000859351 -0.002946716 6 1 0.004404434 0.000876680 -0.002927835 7 6 -0.000731223 -0.002346228 0.000644065 8 1 -0.004607739 0.001616714 -0.003641174 9 8 -0.001510212 0.003560281 0.003052690 10 8 0.001755805 0.001410921 0.003236914 11 6 -0.018006080 -0.000866269 0.007788788 12 6 -0.006661691 0.000022521 -0.004508516 13 8 -0.003010750 0.001275571 0.003905186 14 8 0.014559787 -0.001321043 0.005970793 15 8 0.012317508 -0.000498696 -0.006745008 16 6 0.004359182 0.006005272 -0.000174645 17 1 0.005705060 -0.004669840 0.004107455 18 6 -0.003240633 0.006155249 -0.000093973 19 1 -0.006745954 -0.005494290 0.003142830 20 6 0.005587923 0.007604109 0.004830512 21 1 -0.009960166 -0.010304009 -0.006846306 22 1 -0.000536290 -0.000589528 0.000688433 23 1 0.000025384 0.002582165 0.000677664 24 6 -0.002837414 0.005359143 0.004380264 25 1 0.001145759 -0.001011854 0.000309280 26 1 0.009025331 -0.010593283 -0.006599136 27 1 0.000165173 0.002226018 0.000394733 ------------------------------------------------------------------- Cartesian Forces: Max 0.018006080 RMS 0.005009280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015284478 RMS 0.002099416 Search for a saddle point. Step number 10 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04552 -0.00585 -0.00180 -0.00055 0.00068 Eigenvalues --- 0.00261 0.00490 0.00628 0.00914 0.00921 Eigenvalues --- 0.01183 0.01599 0.01701 0.01783 0.01970 Eigenvalues --- 0.02166 0.02404 0.02611 0.02821 0.03222 Eigenvalues --- 0.03697 0.03739 0.03836 0.03957 0.04250 Eigenvalues --- 0.04324 0.04631 0.04815 0.04968 0.05052 Eigenvalues --- 0.05097 0.05832 0.06974 0.07655 0.07969 Eigenvalues --- 0.08912 0.09855 0.10784 0.11161 0.11370 Eigenvalues --- 0.11943 0.12619 0.13806 0.14447 0.14523 Eigenvalues --- 0.16031 0.16541 0.17206 0.17691 0.18110 Eigenvalues --- 0.21100 0.22915 0.23971 0.30189 0.30260 Eigenvalues --- 0.33537 0.34647 0.36661 0.36935 0.39312 Eigenvalues --- 0.40030 0.40107 0.40158 0.40317 0.40540 Eigenvalues --- 0.40660 0.40774 0.40978 0.41208 0.41988 Eigenvalues --- 0.44705 0.48279 0.50858 0.52649 0.54750 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D8 1 -0.53733 -0.52969 -0.18008 0.17519 -0.12840 D11 R28 D33 D16 D18 1 0.12314 -0.11210 -0.10932 0.10876 0.10736 RFO step: Lambda0=1.092439156D-04 Lambda=-2.17427691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.08460050 RMS(Int)= 0.00342500 Iteration 2 RMS(Cart)= 0.00411908 RMS(Int)= 0.00112512 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00112504 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00112504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02675 0.00049 0.00000 0.00030 0.00030 2.02706 R2 2.59845 -0.00297 0.00000 -0.00773 -0.00722 2.59124 R3 2.60717 0.00073 0.00000 0.00459 0.00504 2.61220 R4 2.02714 0.00006 0.00000 -0.00188 -0.00188 2.02527 R5 2.61832 -0.00029 0.00000 0.00146 0.00168 2.62000 R6 2.01835 -0.00003 0.00000 0.00081 0.00081 2.01916 R7 2.60015 -0.00247 0.00000 -0.00941 -0.00918 2.59096 R8 4.42557 -0.00694 0.00000 -0.01164 -0.01409 4.41148 R9 2.01911 -0.00003 0.00000 0.00068 0.00068 2.01978 R10 2.61381 -0.00209 0.00000 -0.00272 -0.00347 2.61034 R11 4.30891 -0.00697 0.00000 -0.14135 -0.14269 4.16622 R12 2.75854 -0.00043 0.00000 0.00457 0.00601 2.76454 R13 2.77087 -0.00144 0.00000 0.00073 0.00200 2.77286 R14 2.63773 0.00069 0.00000 -0.00578 -0.00489 2.63283 R15 2.23845 0.01528 0.00000 0.04142 0.03938 2.27783 R16 2.83044 -0.00224 0.00000 -0.00571 -0.00694 2.82350 R17 4.40718 0.00410 0.00000 0.07921 0.08125 4.48843 R18 2.63858 -0.00267 0.00000 0.00149 0.00227 2.64085 R19 2.27087 -0.00743 0.00000 -0.02205 -0.02384 2.24703 R20 2.82354 -0.00077 0.00000 -0.00537 -0.00703 2.81651 R21 4.51180 0.00033 0.00000 0.01924 0.01924 4.53104 R22 3.95949 -0.00072 0.00000 -0.03228 -0.03042 3.92907 R23 3.96082 -0.00054 0.00000 -0.04128 -0.04052 3.92030 R24 2.02155 0.00024 0.00000 0.00021 0.00021 2.02177 R25 2.62297 0.00379 0.00000 0.00737 0.00586 2.62883 R26 5.41625 0.00390 0.00000 0.09562 0.09486 5.51111 R27 2.02127 -0.00001 0.00000 -0.00125 -0.00125 2.02001 R28 5.38710 -0.00112 0.00000 -0.05092 -0.05076 5.33634 R29 2.02190 -0.00211 0.00000 -0.00260 -0.00074 2.02117 R30 2.03765 0.00050 0.00000 0.00006 0.00006 2.03770 R31 2.03292 -0.00006 0.00000 -0.00051 -0.00051 2.03241 R32 2.03752 0.00055 0.00000 0.00139 0.00139 2.03891 R33 2.01749 0.00049 0.00000 0.00499 0.00677 2.02426 R34 2.03330 0.00003 0.00000 0.00064 0.00064 2.03394 A1 2.00157 0.00073 0.00000 0.01755 0.01777 2.01934 A2 2.00543 -0.00006 0.00000 0.01354 0.01396 2.01939 A3 2.27279 -0.00065 0.00000 -0.02949 -0.03037 2.24242 A4 1.99644 0.00037 0.00000 0.01418 0.01479 2.01123 A5 2.28251 -0.00015 0.00000 -0.03011 -0.03151 2.25100 A6 1.99941 -0.00020 0.00000 0.01719 0.01780 2.01722 A7 2.15757 0.00005 0.00000 -0.00600 -0.00614 2.15144 A8 2.08869 0.00068 0.00000 0.01885 0.01958 2.10826 A9 1.74442 -0.00092 0.00000 -0.03919 -0.04110 1.70332 A10 1.93102 -0.00027 0.00000 0.00059 0.00042 1.93144 A11 1.45812 -0.00094 0.00000 0.00966 0.00952 1.46765 A12 1.93638 0.00084 0.00000 0.00285 0.00315 1.93953 A13 2.14916 0.00061 0.00000 -0.00572 -0.00575 2.14341 A14 2.06278 0.00107 0.00000 0.02060 0.02217 2.08494 A15 1.77999 -0.00059 0.00000 -0.00395 -0.00569 1.77430 A16 1.92441 -0.00061 0.00000 -0.01584 -0.01593 1.90848 A17 1.48392 -0.00138 0.00000 0.00574 0.00643 1.49035 A18 1.95324 -0.00008 0.00000 -0.00453 -0.00605 1.94719 A19 2.03447 0.00193 0.00000 0.02807 0.02825 2.06272 A20 2.04296 0.00095 0.00000 -0.00086 -0.00128 2.04167 A21 2.12193 0.00001 0.00000 0.00418 0.00485 2.12677 A22 1.86337 -0.00080 0.00000 -0.00053 -0.00136 1.86201 A23 2.13729 0.00245 0.00000 0.05253 0.05231 2.18960 A24 2.29577 0.00080 0.00000 -0.00409 -0.00392 2.29185 A25 2.12079 -0.00090 0.00000 -0.00427 -0.00320 2.11759 A26 1.86694 -0.00088 0.00000 -0.00317 -0.00317 1.86377 A27 2.26371 0.00170 0.00000 0.06028 0.05970 2.32341 A28 2.29280 0.00184 0.00000 0.00841 0.00728 2.30008 A29 1.92230 0.00217 0.00000 0.00386 0.00355 1.92586 A30 1.96510 0.00074 0.00000 0.00304 0.00216 1.96726 A31 1.54852 -0.00157 0.00000 -0.00499 -0.00379 1.54473 A32 1.97514 -0.00076 0.00000 -0.00423 -0.00543 1.96972 A33 1.02698 0.00092 0.00000 0.01203 0.01238 1.03936 A34 2.00211 0.00084 0.00000 0.00543 0.00504 2.00715 A35 1.87595 -0.00049 0.00000 -0.00072 0.00039 1.87634 A36 2.08208 0.00112 0.00000 0.00092 0.00076 2.08284 A37 1.83905 -0.00293 0.00000 -0.04900 -0.04907 1.78998 A38 2.35354 0.00171 0.00000 0.04942 0.04953 2.40307 A39 1.99075 -0.00032 0.00000 0.00830 0.00733 1.99807 A40 1.95764 0.00009 0.00000 -0.01354 -0.01346 1.94418 A41 1.51660 -0.00161 0.00000 -0.01548 -0.01498 1.50163 A42 1.01981 -0.00048 0.00000 -0.00044 0.00081 1.02062 A43 1.87728 0.00003 0.00000 0.00012 0.00022 1.87750 A44 2.02233 -0.00032 0.00000 0.00277 0.00302 2.02535 A45 2.08076 0.00182 0.00000 0.01483 0.01464 2.09541 A46 2.42446 0.00117 0.00000 0.04995 0.04994 2.47440 A47 1.76086 -0.00318 0.00000 -0.06876 -0.06870 1.69217 A48 1.81530 -0.00122 0.00000 -0.00543 -0.00343 1.81187 A49 1.95175 0.00004 0.00000 -0.00713 -0.00795 1.94380 A50 1.86628 -0.00039 0.00000 -0.00222 -0.00268 1.86360 A51 1.94905 0.00066 0.00000 0.00457 0.00394 1.95299 A52 1.95860 0.00049 0.00000 0.00233 0.00207 1.96067 A53 1.91941 0.00030 0.00000 0.00670 0.00686 1.92627 A54 2.64860 0.00016 0.00000 0.01653 0.01164 2.66024 A55 0.99876 -0.00116 0.00000 0.00696 0.00574 1.00449 A56 2.88135 0.00222 0.00000 0.07625 0.07511 2.95646 A57 2.10321 0.00022 0.00000 0.01774 0.01503 2.11824 A58 1.95118 -0.00090 0.00000 0.00269 0.00269 1.95387 A59 1.82686 0.00124 0.00000 0.01548 0.01742 1.84429 A60 1.86628 -0.00058 0.00000 -0.01135 -0.01270 1.85359 A61 1.94411 0.00072 0.00000 0.00302 0.00144 1.94556 A62 1.91876 0.00024 0.00000 -0.00322 -0.00302 1.91574 A63 1.95387 -0.00078 0.00000 -0.00643 -0.00574 1.94814 A64 2.61173 -0.00496 0.00000 -0.07429 -0.07698 2.53475 A65 0.98841 0.00251 0.00000 -0.00796 -0.00895 0.97946 A66 2.78109 -0.00070 0.00000 -0.02218 -0.02782 2.75327 A67 2.06427 -0.00395 0.00000 -0.06166 -0.06441 1.99986 D1 -0.00760 -0.00005 0.00000 -0.01129 -0.01194 -0.01954 D2 3.02121 0.00010 0.00000 0.00512 0.00288 3.02409 D3 -3.05514 -0.00033 0.00000 -0.03457 -0.03390 -3.08904 D4 -0.02633 -0.00017 0.00000 -0.01816 -0.01908 -0.04540 D5 2.52033 0.00334 0.00000 0.06588 0.06604 2.58636 D6 -0.09762 0.00234 0.00000 0.03444 0.03238 -0.06523 D7 -2.21253 0.00161 0.00000 0.05069 0.04971 -2.16281 D8 -0.71549 0.00366 0.00000 0.08937 0.08816 -0.62733 D9 2.94975 0.00265 0.00000 0.05793 0.05451 3.00426 D10 0.83484 0.00192 0.00000 0.07419 0.07184 0.90668 D11 0.79931 -0.00403 0.00000 -0.07407 -0.07348 0.72583 D12 -2.95328 -0.00220 0.00000 -0.08063 -0.07740 -3.03067 D13 -0.80416 -0.00211 0.00000 -0.07711 -0.07622 -0.88039 D14 -2.45522 -0.00385 0.00000 -0.05780 -0.05878 -2.51400 D15 0.07538 -0.00201 0.00000 -0.06436 -0.06270 0.01268 D16 2.22450 -0.00193 0.00000 -0.06084 -0.06153 2.16297 D17 -0.88219 0.00112 0.00000 0.02571 0.02665 -0.85553 D18 2.72053 0.00019 0.00000 0.00075 -0.00043 2.72011 D19 1.13420 0.00104 0.00000 -0.01155 -0.01265 1.12155 D20 1.44960 -0.00132 0.00000 -0.07271 -0.07328 1.37632 D21 -0.69006 -0.00120 0.00000 -0.06856 -0.06853 -0.75859 D22 -2.79114 -0.00250 0.00000 -0.07558 -0.07586 -2.86700 D23 1.66299 0.00015 0.00000 -0.00364 -0.00354 1.65945 D24 -2.68535 -0.00138 0.00000 -0.07668 -0.07722 -2.76257 D25 1.45816 -0.00125 0.00000 -0.07253 -0.07247 1.38570 D26 -0.64291 -0.00255 0.00000 -0.07955 -0.07980 -0.72271 D27 -2.47197 0.00009 0.00000 -0.00761 -0.00747 -2.47944 D28 -0.77134 -0.00199 0.00000 -0.07247 -0.07317 -0.84451 D29 -2.91101 -0.00187 0.00000 -0.06831 -0.06842 -2.97943 D30 1.27110 -0.00316 0.00000 -0.07534 -0.07575 1.19534 D31 -0.55796 -0.00052 0.00000 -0.00340 -0.00343 -0.56139 D32 0.91041 -0.00149 0.00000 -0.04347 -0.04539 0.86502 D33 -2.76876 0.00045 0.00000 -0.04779 -0.04752 -2.81628 D34 -1.14916 -0.00142 0.00000 -0.04964 -0.04911 -1.19826 D35 -1.52940 0.00263 0.00000 0.07253 0.07267 -1.45673 D36 2.72331 0.00228 0.00000 0.06828 0.06847 2.79178 D37 0.60237 0.00197 0.00000 0.07069 0.07071 0.67308 D38 -1.65989 -0.00041 0.00000 0.01038 0.01022 -1.64967 D39 2.60962 0.00229 0.00000 0.07739 0.07749 2.68711 D40 0.57915 0.00194 0.00000 0.07313 0.07329 0.65244 D41 -1.54180 0.00164 0.00000 0.07554 0.07554 -1.46626 D42 2.47913 -0.00074 0.00000 0.01524 0.01504 2.49417 D43 0.69229 0.00351 0.00000 0.09244 0.09245 0.78474 D44 -1.33818 0.00315 0.00000 0.08819 0.08825 -1.24993 D45 2.82406 0.00285 0.00000 0.09060 0.09049 2.91455 D46 0.56180 0.00047 0.00000 0.03029 0.03000 0.59180 D47 -1.14539 -0.00113 0.00000 -0.03312 -0.03489 -1.18028 D48 0.96141 0.00001 0.00000 -0.01842 -0.02061 0.94080 D49 3.03694 -0.00053 0.00000 -0.02347 -0.02468 3.01226 D50 -0.94708 0.00137 0.00000 0.02731 0.02761 -0.91947 D51 1.15884 0.00143 0.00000 0.02570 0.02608 1.18492 D52 -3.02236 0.00158 0.00000 0.02830 0.02812 -2.99424 D53 -2.89194 -0.00019 0.00000 0.00883 0.00795 -2.88399 D54 0.18735 -0.00001 0.00000 0.00216 0.00172 0.18906 D55 2.04809 0.00158 0.00000 0.04582 0.04535 2.09344 D56 2.05819 -0.00052 0.00000 -0.00381 -0.00494 2.05325 D57 -2.48850 -0.00159 0.00000 -0.00550 -0.00585 -2.49435 D58 -0.12866 0.00031 0.00000 0.00006 0.00025 -0.12842 D59 -1.15433 -0.00036 0.00000 -0.01097 -0.01154 -1.16587 D60 0.58217 -0.00144 0.00000 -0.01266 -0.01245 0.56972 D61 2.94200 0.00046 0.00000 -0.00710 -0.00635 2.93565 D62 -1.90769 0.00216 0.00000 -0.03093 -0.03059 -1.93828 D63 2.89938 0.00092 0.00000 0.01007 0.01086 2.91024 D64 -0.17237 0.00008 0.00000 -0.00299 -0.00263 -0.17501 D65 -2.03765 0.00054 0.00000 0.00430 0.00466 -2.03299 D66 -2.09643 -0.00003 0.00000 0.01420 0.01453 -2.08190 D67 0.08655 -0.00011 0.00000 0.00251 0.00231 0.08887 D68 2.46477 0.00229 0.00000 0.02713 0.02728 2.49205 D69 1.12451 -0.00082 0.00000 0.00015 -0.00027 1.12425 D70 -2.97568 -0.00089 0.00000 -0.01154 -0.01248 -2.98817 D71 -0.59747 0.00151 0.00000 0.01308 0.01249 -0.58498 D72 1.77839 -0.00129 0.00000 -0.11420 -0.11510 1.66329 D73 0.04719 -0.00040 0.00000 -0.00081 -0.00075 0.04644 D74 -2.15551 -0.00009 0.00000 -0.00220 -0.00104 -2.15655 D75 1.77952 -0.00144 0.00000 -0.02128 -0.02086 1.75866 D76 -1.11974 0.00028 0.00000 0.01674 0.01798 -1.10176 D77 2.22802 -0.00033 0.00000 -0.00033 -0.00139 2.22663 D78 0.02532 -0.00002 0.00000 -0.00172 -0.00168 0.02364 D79 -2.32284 -0.00137 0.00000 -0.02080 -0.02150 -2.34434 D80 1.06109 0.00035 0.00000 0.01722 0.01734 1.07843 D81 -1.73754 0.00147 0.00000 0.00786 0.00727 -1.73027 D82 2.34295 0.00179 0.00000 0.00648 0.00698 2.34992 D83 -0.00522 0.00043 0.00000 -0.01260 -0.01285 -0.01806 D84 -2.90448 0.00216 0.00000 0.02541 0.02600 -2.87848 D85 1.24098 0.00032 0.00000 0.01564 0.01451 1.25549 D86 -0.96172 0.00063 0.00000 0.01426 0.01422 -0.94750 D87 2.97331 -0.00072 0.00000 -0.00483 -0.00561 2.96770 D88 0.07404 0.00100 0.00000 0.03319 0.03324 0.10728 D89 -2.84491 -0.00206 0.00000 -0.06925 -0.07106 -2.91597 D90 -0.11117 -0.00168 0.00000 -0.06911 -0.06903 -0.18020 D91 -1.46853 -0.00166 0.00000 -0.03777 -0.03929 -1.50782 D92 1.26522 -0.00129 0.00000 -0.03762 -0.03726 1.22795 D93 1.82044 -0.00083 0.00000 -0.04686 -0.04760 1.77283 D94 -1.72900 -0.00046 0.00000 -0.04672 -0.04557 -1.77458 D95 2.95953 0.00407 0.00000 0.10035 0.10038 3.05991 D96 0.12041 0.00139 0.00000 0.01487 0.01498 0.13539 D97 -1.78379 0.00291 0.00000 0.04496 0.04407 -1.73972 D98 1.66028 0.00022 0.00000 -0.04052 -0.04133 1.61895 D99 1.57273 0.00407 0.00000 0.07383 0.07353 1.64625 D100 -1.26639 0.00139 0.00000 -0.01165 -0.01188 -1.27827 D101 0.44955 -0.00162 0.00000 0.04634 0.04634 0.49590 D102 -1.01473 0.00248 0.00000 -0.09300 -0.09366 -1.10839 D103 0.32477 -0.00186 0.00000 -0.02119 -0.02148 0.30329 D104 -1.65817 -0.00127 0.00000 0.05579 0.05590 -1.60228 D105 -3.12245 0.00283 0.00000 -0.08355 -0.08411 3.07662 D106 -1.78295 -0.00151 0.00000 -0.01174 -0.01193 -1.79488 D107 2.46056 -0.00254 0.00000 0.04173 0.04220 2.50275 D108 0.99627 0.00156 0.00000 -0.09761 -0.09780 0.89847 D109 2.33577 -0.00278 0.00000 -0.02580 -0.02563 2.31015 D110 -0.38260 0.00078 0.00000 0.07406 0.07195 -0.31065 D111 0.87592 -0.00075 0.00000 -0.10587 -0.10484 0.77107 D112 -0.34399 0.00217 0.00000 0.07013 0.06877 -0.27522 D113 1.72889 0.00085 0.00000 0.08843 0.08690 1.81579 D114 2.98740 -0.00068 0.00000 -0.09151 -0.08989 2.89751 D115 1.76749 0.00223 0.00000 0.08450 0.08373 1.85122 D116 -2.39795 0.00113 0.00000 0.08173 0.07983 -2.31811 D117 -1.13943 -0.00041 0.00000 -0.09821 -0.09696 -1.23639 D118 -2.35934 0.00251 0.00000 0.07780 0.07666 -2.28268 Item Value Threshold Converged? Maximum Force 0.015284 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.416889 0.001800 NO RMS Displacement 0.085037 0.001200 NO Predicted change in Energy=-1.230692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703366 -0.608065 0.894515 2 1 0 -1.163642 -1.575439 0.840131 3 6 0 0.667645 -0.599752 0.871799 4 1 0 1.129639 -1.565445 0.820870 5 6 0 -1.570091 0.468763 0.900317 6 1 0 -1.365623 1.382985 1.414196 7 6 0 1.532036 0.481870 0.800032 8 1 0 1.377545 1.384262 1.351582 9 8 0 2.887802 0.259649 0.656527 10 8 0 -2.921530 0.282824 0.762848 11 6 0 1.191389 1.076883 -2.227674 12 6 0 -1.098696 1.032413 -2.264299 13 8 0 0.068014 0.623874 -2.916091 14 8 0 -2.160802 0.959032 -2.793879 15 8 0 2.287891 1.075068 -2.728286 16 6 0 0.707943 1.597896 -0.913422 17 1 0 1.218361 2.467769 -0.556457 18 6 0 -0.682770 1.588867 -0.945681 19 1 0 -1.231855 2.438605 -0.600583 20 6 0 -3.366394 -0.577469 -0.339451 21 1 0 -2.884502 -0.161157 -1.198761 22 1 0 -3.080857 -1.604402 -0.176288 23 1 0 -4.437202 -0.490005 -0.388793 24 6 0 3.330025 -0.661153 -0.390726 25 1 0 3.037183 -1.678632 -0.183110 26 1 0 2.886356 -0.302675 -1.297426 27 1 0 4.403607 -0.590062 -0.419435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072672 0.000000 3 C 1.371224 2.075230 0.000000 4 H 2.069277 2.293383 1.071725 0.000000 5 C 1.382319 2.085087 2.479919 3.381251 0.000000 6 H 2.161697 3.020368 2.891301 3.907891 1.068495 7 C 2.488756 3.391284 1.386445 2.086590 3.103776 8 H 2.916927 3.934341 2.161125 3.007305 3.119349 9 O 3.702168 4.451456 2.390400 2.539510 4.469449 10 O 2.394008 2.559158 3.697700 4.453250 1.371079 11 C 4.022090 4.689607 3.562604 4.034765 4.216623 12 C 3.581279 4.054948 3.952092 4.607885 3.248802 13 O 4.078409 4.523623 4.025534 4.459264 4.156010 14 O 4.264289 4.541355 4.885398 5.501490 3.773113 15 O 4.990515 5.627777 4.288453 4.572785 5.330891 16 C 3.182246 4.080176 2.831659 3.632123 3.123145 17 H 3.906290 4.896114 3.428248 4.262829 3.727423 18 C 2.865878 3.665133 3.149112 4.044158 2.334455 19 H 3.434649 4.265309 3.873967 4.861029 2.499477 20 C 2.935188 2.690628 4.212018 4.747289 2.420398 21 H 3.055959 3.019708 4.134891 4.707893 2.555504 22 H 2.791375 2.170176 4.019835 4.327138 2.781997 23 H 3.949981 3.661232 5.259334 5.797376 3.286543 24 C 4.233545 4.748049 2.947204 2.669721 5.191786 25 H 4.037214 4.324882 2.809186 2.158590 5.197316 26 H 4.217105 4.753059 3.117126 3.027841 5.028431 27 H 5.273325 5.792386 3.952820 3.634363 6.208697 6 7 8 9 10 6 H 0.000000 7 C 3.096068 0.000000 8 H 2.743883 1.068824 0.000000 9 O 4.464031 1.381332 2.007171 0.000000 10 O 2.013816 4.458167 4.476809 5.810351 0.000000 11 C 4.460406 3.104366 3.597250 3.444460 5.146829 12 C 3.704791 4.076024 4.396608 5.002055 3.612233 13 O 4.624170 3.996635 4.528365 4.565902 4.752713 14 O 4.303479 5.175030 5.466769 6.154904 3.699496 15 O 5.532010 3.656806 4.191617 3.532954 6.320897 16 C 3.124687 2.204669 2.371550 3.001238 4.208607 17 H 3.425960 2.425335 2.199986 3.022277 4.863460 18 C 2.465298 3.029575 3.092600 4.133144 3.104330 19 H 2.278499 3.664646 3.425136 4.826982 3.059630 20 C 3.304806 5.139576 5.404899 6.388091 1.467335 21 H 3.393952 4.890241 5.201692 6.077718 2.011566 22 H 3.794226 5.156018 5.580667 6.308182 2.113998 23 H 4.024109 6.163575 6.352406 7.437094 2.054459 24 C 5.430042 2.440731 3.321376 1.462934 6.426801 25 H 5.595497 2.810659 3.806704 2.117601 6.344164 26 H 5.317299 2.617064 3.484180 2.033259 6.190241 27 H 6.367034 3.298796 4.023867 2.043860 7.471101 11 12 13 14 15 11 C 0.000000 12 C 2.290809 0.000000 13 O 1.393235 1.397480 0.000000 14 O 3.401714 1.189079 2.257187 0.000000 15 O 1.205377 3.418490 2.273037 4.450690 0.000000 16 C 1.494133 2.325637 2.317091 3.489121 2.462380 17 H 2.174456 3.216477 3.207977 4.324475 2.792911 18 C 2.327682 1.490432 2.318923 2.448899 3.502356 19 H 3.220843 2.182444 3.216285 2.804037 4.333010 20 C 5.203427 3.382191 4.458415 3.136639 6.356757 21 H 4.382269 2.397725 3.504689 2.079174 5.533656 22 H 5.445141 3.904043 4.731504 3.777496 6.520408 23 H 6.125166 4.120789 5.284405 3.614712 7.290374 24 C 3.311935 5.098236 4.320819 6.208810 3.092683 25 H 3.896160 5.365315 4.646147 6.386896 3.823901 26 H 2.375175 4.312533 3.379588 5.413417 2.074535 27 H 4.045588 6.025884 5.148232 7.150465 3.546788 16 17 18 19 20 16 C 0.000000 17 H 1.069873 0.000000 18 C 1.391117 2.130320 0.000000 19 H 2.137166 2.450787 1.068945 0.000000 20 C 4.654233 5.508225 3.501766 3.704207 0.000000 21 H 4.010155 4.915006 2.823872 3.138124 1.069556 22 H 5.015286 5.933834 4.066910 4.465954 1.078307 23 H 5.577373 6.384507 4.327539 4.346937 1.075506 24 C 3.500261 3.778457 4.633906 5.519356 6.697139 25 H 4.085872 4.543142 5.009602 5.945638 6.499447 26 H 2.916352 3.317620 4.054666 4.995986 6.331676 27 H 4.323090 4.417566 5.558408 6.400318 7.770423 21 22 23 24 25 21 H 0.000000 22 H 1.779597 0.000000 23 H 1.781872 1.768251 0.000000 24 C 6.286752 6.483450 7.769113 0.000000 25 H 6.196824 6.118495 7.571101 1.078946 0.000000 26 H 5.773436 6.209596 7.382087 1.071193 1.776994 27 H 7.342195 7.556799 8.841428 1.076316 1.762937 26 27 26 H 0.000000 27 H 1.776376 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.785163 1.822778 -0.430847 2 1 0 1.252065 2.085533 -1.360141 3 6 0 -0.585717 1.852873 -0.424724 4 1 0 -1.040235 2.154796 -1.347139 5 6 0 1.641300 1.424345 0.578651 6 1 0 1.448287 1.600910 1.614630 7 6 0 -1.462371 1.448520 0.570367 8 1 0 -1.295139 1.650289 1.606566 9 8 0 -2.820526 1.443780 0.318434 10 8 0 2.988094 1.305665 0.350794 11 6 0 -1.244776 -1.610453 0.088266 12 6 0 1.042492 -1.720203 0.023714 13 8 0 -0.144678 -2.145470 -0.578552 14 8 0 2.083948 -2.234028 -0.231750 15 8 0 -2.359767 -2.036218 -0.080411 16 6 0 -0.715745 -0.575074 1.026642 17 1 0 -1.220121 -0.518430 1.968462 18 6 0 0.672701 -0.657293 1.000885 19 1 0 1.226717 -0.646810 1.914996 20 6 0 3.398030 0.548888 -0.837613 21 1 0 2.879345 -0.381318 -0.739463 22 1 0 3.128691 1.065754 -1.744835 23 1 0 4.465256 0.430183 -0.777180 24 6 0 -3.294273 0.794537 -0.903950 25 1 0 -2.984060 1.326983 -1.789610 26 1 0 -2.889421 -0.196926 -0.880515 27 1 0 -4.368782 0.785691 -0.842248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8323236 0.5128672 0.3580359 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1042.9860802840 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.588349367 A.U. after 15 cycles Convg = 0.5576D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001404684 -0.001166584 0.001118626 2 1 0.000086479 0.000140171 -0.003292701 3 6 -0.002213447 -0.002448922 0.000491460 4 1 0.000339875 -0.000291288 -0.003958945 5 6 0.000557347 0.001453216 -0.005845451 6 1 0.003900489 0.000034551 -0.001580302 7 6 0.001100027 0.000179557 -0.002726122 8 1 -0.004741008 -0.000241540 -0.000879253 9 8 -0.000286844 0.001922233 0.000650027 10 8 0.002146005 0.001160403 0.002350445 11 6 0.010775544 0.000446921 -0.008177834 12 6 0.012530400 0.000451157 0.007059352 13 8 0.003072532 0.000639683 0.001847392 14 8 -0.006915157 -0.002352813 -0.004814865 15 8 -0.021677684 -0.001844603 0.007835330 16 6 0.006508155 0.006425311 0.003296561 17 1 0.005307408 -0.003525044 0.001852508 18 6 -0.006348389 0.005693098 0.001429269 19 1 -0.005290168 -0.003551036 0.002006068 20 6 0.006450188 0.007445568 0.006212043 21 1 -0.010760202 -0.009705650 -0.007680350 22 1 -0.001125584 -0.000718753 -0.000031580 23 1 0.000129198 0.001840920 0.000595838 24 6 -0.005037561 0.005909316 0.003815791 25 1 0.000426790 -0.000520415 0.001194412 26 1 0.009878505 -0.009059707 -0.002799231 27 1 -0.000217582 0.001684250 0.000031513 ------------------------------------------------------------------- Cartesian Forces: Max 0.021677684 RMS 0.005084910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013612211 RMS 0.002008890 Search for a saddle point. Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04537 -0.00666 -0.00280 -0.00049 0.00118 Eigenvalues --- 0.00352 0.00456 0.00708 0.00913 0.00920 Eigenvalues --- 0.01221 0.01593 0.01702 0.01773 0.01970 Eigenvalues --- 0.02176 0.02408 0.02594 0.02814 0.03196 Eigenvalues --- 0.03677 0.03739 0.03834 0.03936 0.04258 Eigenvalues --- 0.04307 0.04610 0.04790 0.04951 0.05056 Eigenvalues --- 0.05098 0.05803 0.06960 0.07589 0.07940 Eigenvalues --- 0.08866 0.09745 0.10680 0.11149 0.11347 Eigenvalues --- 0.11928 0.12606 0.13740 0.14369 0.14478 Eigenvalues --- 0.15979 0.16318 0.17090 0.17484 0.17967 Eigenvalues --- 0.20824 0.22808 0.23883 0.30055 0.30177 Eigenvalues --- 0.33460 0.34387 0.36609 0.36866 0.39222 Eigenvalues --- 0.40029 0.40103 0.40157 0.40314 0.40540 Eigenvalues --- 0.40656 0.40774 0.40966 0.41204 0.41907 Eigenvalues --- 0.44677 0.47778 0.50572 0.53308 0.54670 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D14 R28 1 0.54628 0.53431 0.17407 -0.17025 0.11972 D8 D33 D11 D18 D87 1 0.11886 0.11692 -0.11565 -0.10758 -0.10305 RFO step: Lambda0=4.871624039D-04 Lambda=-2.09157820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.08127534 RMS(Int)= 0.00637929 Iteration 2 RMS(Cart)= 0.00406744 RMS(Int)= 0.00222858 Iteration 3 RMS(Cart)= 0.00005346 RMS(Int)= 0.00222736 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00222736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02706 0.00000 0.00000 -0.00144 -0.00144 2.02562 R2 2.59124 -0.00229 0.00000 -0.00021 0.00066 2.59189 R3 2.61220 0.00098 0.00000 -0.00351 -0.00352 2.60868 R4 2.02527 0.00060 0.00000 -0.00037 -0.00037 2.02490 R5 2.62000 0.00101 0.00000 -0.00199 -0.00096 2.61904 R6 2.01916 0.00002 0.00000 0.00074 0.00074 2.01990 R7 2.59096 -0.00272 0.00000 -0.00708 -0.00494 2.58603 R8 4.41148 -0.00769 0.00000 -0.02978 -0.03004 4.38144 R9 2.01978 0.00003 0.00000 0.00088 0.00088 2.02066 R10 2.61034 -0.00107 0.00000 -0.00881 -0.01032 2.60002 R11 4.16622 -0.00457 0.00000 -0.02651 -0.02973 4.13649 R12 2.76454 -0.00207 0.00000 -0.00516 -0.00461 2.75994 R13 2.77286 -0.00177 0.00000 0.00702 0.01045 2.78331 R14 2.63283 -0.00228 0.00000 0.00071 0.00170 2.63453 R15 2.27783 -0.01361 0.00000 -0.04234 -0.05186 2.22597 R16 2.82350 0.00029 0.00000 -0.00963 -0.01312 2.81038 R17 4.48843 0.00077 0.00000 0.11032 0.11314 4.60157 R18 2.64085 0.00116 0.00000 0.00049 0.00104 2.64190 R19 2.24703 0.01175 0.00000 0.06551 0.07050 2.31753 R20 2.81651 -0.00091 0.00000 -0.00552 -0.00458 2.81193 R21 4.53104 0.00215 0.00000 0.05660 0.05516 4.58621 R22 3.92907 -0.00020 0.00000 -0.05082 -0.04947 3.87960 R23 3.92030 0.00022 0.00000 0.02962 0.03173 3.95203 R24 2.02177 0.00028 0.00000 -0.00041 -0.00041 2.02136 R25 2.62883 0.00406 0.00000 -0.00614 -0.00796 2.62087 R26 5.51111 -0.00150 0.00000 0.12721 0.13038 5.64149 R27 2.02001 0.00054 0.00000 -0.00037 -0.00037 2.01964 R28 5.33634 0.00146 0.00000 0.07364 0.06810 5.40444 R29 2.02117 -0.00087 0.00000 -0.00057 -0.00032 2.02085 R30 2.03770 0.00038 0.00000 0.00128 0.00128 2.03898 R31 2.03241 -0.00001 0.00000 0.00060 0.00060 2.03301 R32 2.03891 0.00060 0.00000 -0.00063 -0.00063 2.03828 R33 2.02426 -0.00228 0.00000 0.00305 0.00599 2.03025 R34 2.03394 -0.00011 0.00000 0.00046 0.00046 2.03440 A1 2.01934 0.00013 0.00000 0.01118 0.01174 2.03108 A2 2.01939 -0.00002 0.00000 0.01726 0.01795 2.03734 A3 2.24242 -0.00012 0.00000 -0.02849 -0.02985 2.21257 A4 2.01123 0.00098 0.00000 0.01357 0.01371 2.02494 A5 2.25100 -0.00110 0.00000 -0.03483 -0.03550 2.21550 A6 2.01722 0.00009 0.00000 0.02051 0.02083 2.03805 A7 2.15144 0.00019 0.00000 -0.00392 -0.00456 2.14688 A8 2.10826 0.00009 0.00000 0.02043 0.02130 2.12956 A9 1.70332 0.00004 0.00000 -0.01383 -0.01566 1.68766 A10 1.93144 -0.00024 0.00000 -0.00412 -0.00389 1.92755 A11 1.46765 -0.00047 0.00000 -0.00457 -0.00448 1.46317 A12 1.93953 0.00030 0.00000 -0.01172 -0.01197 1.92757 A13 2.14341 -0.00004 0.00000 -0.00868 -0.00867 2.13474 A14 2.08494 0.00041 0.00000 0.02951 0.03105 2.11599 A15 1.77430 -0.00075 0.00000 -0.01872 -0.01966 1.75463 A16 1.90848 0.00005 0.00000 -0.00398 -0.00431 1.90417 A17 1.49035 -0.00043 0.00000 0.00341 0.00352 1.49387 A18 1.94719 0.00044 0.00000 -0.01858 -0.02085 1.92635 A19 2.06272 0.00043 0.00000 0.01217 0.01147 2.07418 A20 2.04167 0.00155 0.00000 0.02723 0.02648 2.06815 A21 2.12677 -0.00032 0.00000 0.00094 -0.00028 2.12650 A22 1.86201 -0.00008 0.00000 -0.00341 -0.00250 1.85951 A23 2.18960 0.00084 0.00000 0.01499 0.01387 2.20347 A24 2.29185 0.00047 0.00000 0.00260 0.00300 2.29485 A25 2.11759 -0.00097 0.00000 -0.00175 -0.00091 2.11669 A26 1.86377 -0.00043 0.00000 -0.00754 -0.00782 1.85595 A27 2.32341 0.00183 0.00000 0.04331 0.04342 2.36683 A28 2.30008 0.00144 0.00000 0.01000 0.00939 2.30947 A29 1.92586 0.00148 0.00000 0.00437 0.00309 1.92895 A30 1.96726 -0.00051 0.00000 -0.01567 -0.01642 1.95084 A31 1.54473 -0.00050 0.00000 -0.00885 -0.00797 1.53676 A32 1.96972 0.00016 0.00000 -0.00249 -0.00365 1.96606 A33 1.03936 -0.00102 0.00000 -0.00788 -0.00729 1.03207 A34 2.00715 -0.00013 0.00000 0.00340 0.00300 2.01014 A35 1.87634 -0.00048 0.00000 0.00090 0.00178 1.87812 A36 2.08284 0.00142 0.00000 0.01850 0.01828 2.10111 A37 1.78998 -0.00193 0.00000 -0.04330 -0.04312 1.74686 A38 2.40307 0.00042 0.00000 0.02363 0.02357 2.42664 A39 1.99807 0.00018 0.00000 -0.01959 -0.02179 1.97628 A40 1.94418 -0.00089 0.00000 -0.02349 -0.02274 1.92144 A41 1.50163 -0.00064 0.00000 -0.00111 -0.00008 1.50154 A42 1.02062 0.00058 0.00000 0.00380 0.00355 1.02416 A43 1.87750 -0.00048 0.00000 0.00577 0.00560 1.88310 A44 2.02535 0.00052 0.00000 0.01440 0.01359 2.03894 A45 2.09541 0.00120 0.00000 0.01580 0.01585 2.11125 A46 2.47440 0.00102 0.00000 0.03663 0.03602 2.51042 A47 1.69217 -0.00234 0.00000 -0.05656 -0.05625 1.63592 A48 1.81187 0.00096 0.00000 0.00657 0.00354 1.81541 A49 1.94380 -0.00053 0.00000 0.00822 0.00949 1.95329 A50 1.86360 -0.00059 0.00000 -0.00979 -0.00908 1.85452 A51 1.95299 0.00032 0.00000 -0.00055 -0.00109 1.95190 A52 1.96067 -0.00035 0.00000 0.00074 0.00255 1.96322 A53 1.92627 0.00016 0.00000 -0.00468 -0.00496 1.92131 A54 2.66024 -0.00372 0.00000 -0.04335 -0.03920 2.62103 A55 1.00449 0.00265 0.00000 0.00622 0.00824 1.01273 A56 2.95646 0.00105 0.00000 0.03882 0.03924 2.99571 A57 2.11824 -0.00315 0.00000 -0.02804 -0.02440 2.09384 A58 1.95387 -0.00005 0.00000 -0.00551 -0.00650 1.94736 A59 1.84429 -0.00159 0.00000 0.03018 0.03450 1.87879 A60 1.85359 0.00012 0.00000 -0.00834 -0.01021 1.84338 A61 1.94556 0.00103 0.00000 -0.00545 -0.00788 1.93768 A62 1.91574 0.00005 0.00000 -0.00391 -0.00356 1.91218 A63 1.94814 0.00036 0.00000 -0.00621 -0.00573 1.94241 A64 2.53475 0.00152 0.00000 -0.06916 -0.07890 2.45585 A65 0.97946 -0.00268 0.00000 -0.03639 -0.03959 0.93987 A66 2.75327 0.00136 0.00000 -0.07006 -0.07951 2.67376 A67 1.99986 0.00122 0.00000 -0.05424 -0.06219 1.93766 D1 -0.01954 0.00055 0.00000 0.00102 0.00107 -0.01847 D2 3.02409 0.00025 0.00000 -0.00723 -0.00905 3.01504 D3 -3.08904 0.00079 0.00000 0.00116 0.00290 -3.08614 D4 -0.04540 0.00049 0.00000 -0.00709 -0.00722 -0.05263 D5 2.58636 0.00247 0.00000 0.08618 0.08683 2.67319 D6 -0.06523 0.00241 0.00000 0.05603 0.05403 -0.01121 D7 -2.16281 0.00195 0.00000 0.07125 0.07087 -2.09194 D8 -0.62733 0.00223 0.00000 0.08583 0.08477 -0.54256 D9 3.00426 0.00217 0.00000 0.05568 0.05197 3.05623 D10 0.90668 0.00172 0.00000 0.07090 0.06881 0.97549 D11 0.72583 -0.00231 0.00000 -0.07230 -0.07106 0.65477 D12 -3.03067 -0.00150 0.00000 -0.04104 -0.03619 -3.06686 D13 -0.88039 -0.00129 0.00000 -0.06223 -0.06075 -0.94114 D14 -2.51400 -0.00257 0.00000 -0.08091 -0.08161 -2.59561 D15 0.01268 -0.00176 0.00000 -0.04965 -0.04674 -0.03406 D16 2.16297 -0.00155 0.00000 -0.07084 -0.07130 2.09167 D17 -0.85553 0.00057 0.00000 0.03970 0.04133 -0.81420 D18 2.72011 0.00042 0.00000 0.01397 0.01342 2.73353 D19 1.12155 0.00094 0.00000 0.02537 0.02461 1.14616 D20 1.37632 -0.00275 0.00000 -0.08447 -0.08349 1.29283 D21 -0.75859 -0.00155 0.00000 -0.05894 -0.05809 -0.81668 D22 -2.86700 -0.00245 0.00000 -0.07202 -0.07179 -2.93880 D23 1.65945 0.00002 0.00000 -0.00484 -0.00471 1.65474 D24 -2.76257 -0.00260 0.00000 -0.08833 -0.08774 -2.85031 D25 1.38570 -0.00140 0.00000 -0.06280 -0.06234 1.32335 D26 -0.72271 -0.00230 0.00000 -0.07588 -0.07604 -0.79876 D27 -2.47944 0.00017 0.00000 -0.00870 -0.00896 -2.48840 D28 -0.84451 -0.00302 0.00000 -0.09480 -0.09382 -0.93833 D29 -2.97943 -0.00182 0.00000 -0.06927 -0.06842 -3.04785 D30 1.19534 -0.00272 0.00000 -0.08235 -0.08212 1.11322 D31 -0.56139 -0.00025 0.00000 -0.01518 -0.01504 -0.57642 D32 0.86502 -0.00211 0.00000 -0.09050 -0.09306 0.77196 D33 -2.81628 -0.00144 0.00000 -0.06650 -0.06565 -2.88193 D34 -1.19826 -0.00175 0.00000 -0.07114 -0.07102 -1.26929 D35 -1.45673 0.00197 0.00000 0.08104 0.08148 -1.37525 D36 2.79178 0.00244 0.00000 0.08416 0.08452 2.87631 D37 0.67308 0.00107 0.00000 0.06845 0.06889 0.74197 D38 -1.64967 0.00068 0.00000 0.04023 0.04004 -1.60963 D39 2.68711 0.00212 0.00000 0.08993 0.09028 2.77740 D40 0.65244 0.00259 0.00000 0.09304 0.09332 0.74576 D41 -1.46626 0.00122 0.00000 0.07733 0.07769 -1.38857 D42 2.49417 0.00083 0.00000 0.04911 0.04885 2.54302 D43 0.78474 0.00222 0.00000 0.09383 0.09457 0.87931 D44 -1.24993 0.00269 0.00000 0.09695 0.09761 -1.15232 D45 2.91455 0.00132 0.00000 0.08123 0.08198 2.99653 D46 0.59180 0.00093 0.00000 0.05301 0.05313 0.64493 D47 -1.18028 -0.00155 0.00000 -0.03214 -0.03442 -1.21470 D48 0.94080 -0.00135 0.00000 -0.02251 -0.02543 0.91537 D49 3.01226 -0.00166 0.00000 -0.01900 -0.02021 2.99205 D50 -0.91947 0.00025 0.00000 0.01550 0.01817 -0.90130 D51 1.18492 0.00094 0.00000 0.02303 0.02400 1.20892 D52 -2.99424 0.00045 0.00000 0.01589 0.01766 -2.97658 D53 -2.88399 -0.00072 0.00000 -0.00038 -0.00221 -2.88619 D54 0.18906 0.00013 0.00000 0.00143 0.00087 0.18994 D55 2.09344 -0.00084 0.00000 0.02936 0.03074 2.12418 D56 2.05325 -0.00071 0.00000 -0.01954 -0.02036 2.03290 D57 -2.49435 -0.00166 0.00000 -0.03707 -0.03735 -2.53170 D58 -0.12842 -0.00022 0.00000 -0.00638 -0.00605 -0.13447 D59 -1.16587 0.00020 0.00000 -0.01763 -0.01708 -1.18294 D60 0.56972 -0.00075 0.00000 -0.03516 -0.03407 0.53565 D61 2.93565 0.00069 0.00000 -0.00447 -0.00277 2.93288 D62 -1.93828 -0.00032 0.00000 -0.10019 -0.09469 -2.03296 D63 2.91024 0.00073 0.00000 0.01651 0.01731 2.92755 D64 -0.17501 0.00007 0.00000 0.00450 0.00508 -0.16993 D65 -2.03299 -0.00062 0.00000 -0.03084 -0.02810 -2.06109 D66 -2.08190 0.00095 0.00000 0.03105 0.03092 -2.05098 D67 0.08887 -0.00045 0.00000 -0.00869 -0.00879 0.08008 D68 2.49205 0.00137 0.00000 0.03573 0.03629 2.52834 D69 1.12425 0.00031 0.00000 0.01793 0.01736 1.14161 D70 -2.98817 -0.00108 0.00000 -0.02181 -0.02235 -3.01052 D71 -0.58498 0.00073 0.00000 0.02261 0.02273 -0.56225 D72 1.66329 -0.00143 0.00000 -0.03587 -0.03588 1.62740 D73 0.04644 0.00049 0.00000 -0.00651 -0.00736 0.03908 D74 -2.15655 0.00121 0.00000 0.03022 0.03110 -2.12545 D75 1.75866 -0.00031 0.00000 -0.01539 -0.01483 1.74382 D76 -1.10176 0.00077 0.00000 0.02107 0.02294 -1.07882 D77 2.22663 -0.00041 0.00000 -0.02760 -0.02943 2.19720 D78 0.02364 0.00031 0.00000 0.00913 0.00903 0.03267 D79 -2.34434 -0.00120 0.00000 -0.03648 -0.03691 -2.38124 D80 1.07843 -0.00012 0.00000 -0.00003 0.00087 1.07930 D81 -1.73027 0.00024 0.00000 -0.00374 -0.00473 -1.73501 D82 2.34992 0.00096 0.00000 0.03299 0.03373 2.38365 D83 -0.01806 -0.00056 0.00000 -0.01262 -0.01221 -0.03027 D84 -2.87848 0.00052 0.00000 0.02383 0.02557 -2.85291 D85 1.25549 -0.00084 0.00000 -0.01992 -0.02180 1.23369 D86 -0.94750 -0.00013 0.00000 0.01681 0.01666 -0.93084 D87 2.96770 -0.00164 0.00000 -0.02880 -0.02927 2.93843 D88 0.10728 -0.00056 0.00000 0.00765 0.00850 0.11578 D89 -2.91597 -0.00407 0.00000 -0.05835 -0.06098 -2.97695 D90 -0.18020 -0.00203 0.00000 -0.09814 -0.09825 -0.27845 D91 -1.50782 -0.00378 0.00000 -0.04417 -0.04547 -1.55329 D92 1.22795 -0.00175 0.00000 -0.08397 -0.08274 1.14522 D93 1.77283 -0.00299 0.00000 -0.03256 -0.03321 1.73962 D94 -1.77458 -0.00095 0.00000 -0.07235 -0.07049 -1.84506 D95 3.05991 0.00288 0.00000 0.10022 0.10143 -3.12185 D96 0.13539 0.00118 0.00000 0.04923 0.04960 0.18498 D97 -1.73972 0.00134 0.00000 0.03701 0.03700 -1.70272 D98 1.61895 -0.00037 0.00000 -0.01397 -0.01483 1.60411 D99 1.64625 0.00202 0.00000 0.06449 0.06544 1.71169 D100 -1.27827 0.00032 0.00000 0.01350 0.01361 -1.26466 D101 0.49590 -0.00116 0.00000 -0.02917 -0.02994 0.46596 D102 -1.10839 0.00093 0.00000 0.06881 0.06963 -1.03876 D103 0.30329 -0.00163 0.00000 -0.05556 -0.05560 0.24769 D104 -1.60228 -0.00128 0.00000 -0.04271 -0.04291 -1.64519 D105 3.07662 0.00081 0.00000 0.05527 0.05665 3.13327 D106 -1.79488 -0.00175 0.00000 -0.06910 -0.06857 -1.86346 D107 2.50275 -0.00147 0.00000 -0.03661 -0.03743 2.46532 D108 0.89847 0.00062 0.00000 0.06136 0.06213 0.96060 D109 2.31015 -0.00194 0.00000 -0.06301 -0.06310 2.24705 D110 -0.31065 0.00236 0.00000 0.13599 0.12898 -0.18167 D111 0.77107 -0.00366 0.00000 -0.09141 -0.08477 0.68631 D112 -0.27522 0.00189 0.00000 0.08673 0.08628 -0.18894 D113 1.81579 0.00187 0.00000 0.14537 0.13861 1.95440 D114 2.89751 -0.00414 0.00000 -0.08203 -0.07514 2.82237 D115 1.85122 0.00140 0.00000 0.09611 0.09590 1.94712 D116 -2.31811 0.00295 0.00000 0.13179 0.12427 -2.19385 D117 -1.23639 -0.00307 0.00000 -0.09561 -0.08948 -1.32587 D118 -2.28268 0.00248 0.00000 0.08252 0.08156 -2.20112 Item Value Threshold Converged? Maximum Force 0.013612 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.358928 0.001800 NO RMS Displacement 0.082657 0.001200 NO Predicted change in Energy=-1.390697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693531 -0.663439 0.787748 2 1 0 -1.166563 -1.615461 0.650328 3 6 0 0.677898 -0.656226 0.769343 4 1 0 1.151243 -1.608310 0.636450 5 6 0 -1.524473 0.434776 0.883226 6 1 0 -1.255677 1.324119 1.411750 7 6 0 1.505230 0.455580 0.784495 8 1 0 1.278873 1.328684 1.358805 9 8 0 2.871004 0.330186 0.675157 10 8 0 -2.885597 0.324563 0.794381 11 6 0 1.188360 1.027887 -2.213918 12 6 0 -1.105307 0.982024 -2.253094 13 8 0 0.064053 0.560117 -2.892691 14 8 0 -2.200741 0.876060 -2.794216 15 8 0 2.260190 1.012312 -2.702244 16 6 0 0.703978 1.573830 -0.918136 17 1 0 1.234422 2.430247 -0.558491 18 6 0 -0.682466 1.571383 -0.953852 19 1 0 -1.243167 2.409240 -0.599118 20 6 0 -3.455169 -0.490702 -0.292016 21 1 0 -2.983489 -0.112613 -1.174150 22 1 0 -3.259225 -1.542397 -0.151495 23 1 0 -4.515287 -0.307842 -0.281733 24 6 0 3.416779 -0.583930 -0.324629 25 1 0 3.227120 -1.613754 -0.065992 26 1 0 2.971479 -0.335798 -1.270355 27 1 0 4.478166 -0.404032 -0.333100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071909 0.000000 3 C 1.371571 2.082386 0.000000 4 H 2.078187 2.317858 1.071531 0.000000 5 C 1.380455 2.094234 2.460425 3.375582 0.000000 6 H 2.157724 3.037900 2.841331 3.872143 1.068887 7 C 2.467137 3.383148 1.385937 2.099254 3.031382 8 H 2.860951 3.892312 2.156040 3.027213 2.980603 9 O 3.702145 4.481976 2.406573 2.591687 4.401642 10 O 2.404443 2.596060 3.696089 4.478506 1.368467 11 C 3.925824 4.553774 3.463619 3.882719 4.159753 12 C 3.481928 3.896221 3.872829 4.489021 3.211181 13 O 3.951791 4.335959 3.907274 4.282394 4.098375 14 O 4.179977 4.375167 4.830468 5.401607 3.765057 15 O 4.869564 5.466952 4.164083 4.386833 5.245266 16 C 3.141408 4.016289 2.796680 3.569706 3.083560 17 H 3.885905 4.857338 3.405757 4.212451 3.697561 18 C 2.833323 3.600517 3.127657 4.000250 2.318557 19 H 3.415678 4.214880 3.867850 4.837410 2.484953 20 C 2.970248 2.718605 4.270377 4.830127 2.442395 21 H 3.065349 2.981358 4.180722 4.755144 2.580923 22 H 2.870109 2.242207 4.139344 4.480784 2.826522 23 H 3.984477 3.713834 5.309925 5.885902 3.294478 24 C 4.258914 4.798085 2.950165 2.665648 5.187740 25 H 4.123527 4.451692 2.848364 2.191511 5.260715 26 H 4.216092 4.738138 3.086026 2.927192 5.044331 27 H 5.298117 5.856420 3.964975 3.668614 6.181806 6 7 8 9 10 6 H 0.000000 7 C 2.961488 0.000000 8 H 2.535107 1.069290 0.000000 9 O 4.308128 1.375870 1.999814 0.000000 10 O 2.009203 4.392793 4.320839 5.757839 0.000000 11 C 4.382527 3.068945 3.586506 3.415381 5.112891 12 C 3.683846 4.039677 4.341693 4.981023 3.590096 13 O 4.566574 3.950901 4.487951 4.545479 4.727623 14 O 4.334058 5.168965 5.436927 6.169046 3.694754 15 O 5.420654 3.610715 4.189892 3.499318 6.259274 16 C 3.054663 2.188936 2.361157 2.963315 4.168744 17 H 3.362434 2.403385 2.211661 2.934373 4.820656 18 C 2.446586 3.008801 3.042062 4.101389 3.076469 19 H 2.285003 3.644841 3.370720 4.782536 2.997548 20 C 3.321771 5.163321 5.333529 6.452112 1.472864 21 H 3.425845 4.930287 5.163423 6.155575 2.018866 22 H 3.830777 5.250525 5.578391 6.462942 2.125986 23 H 4.019483 6.161678 6.240343 7.475294 2.052765 24 C 5.337368 2.442285 3.326062 1.460496 6.465097 25 H 5.559702 2.823185 3.805740 2.110692 6.470133 26 H 5.274263 2.645482 3.542301 2.058797 6.245362 27 H 6.237624 3.290334 4.012521 2.034361 7.485123 11 12 13 14 15 11 C 0.000000 12 C 2.294460 0.000000 13 O 1.394134 1.398031 0.000000 14 O 3.441774 1.226384 2.288844 0.000000 15 O 1.177932 3.395471 2.250282 4.463959 0.000000 16 C 1.487190 2.325050 2.309976 3.527599 2.433134 17 H 2.170064 3.231619 3.211797 4.383413 2.767385 18 C 2.320161 1.488008 2.310638 2.485070 3.468236 19 H 3.229248 2.188969 3.223129 2.843597 4.318340 20 C 5.249970 3.396557 4.500294 3.114905 6.382286 21 H 4.448167 2.426915 3.562788 2.052994 5.576442 22 H 5.535428 3.927949 4.793631 3.735411 6.595210 23 H 6.168396 4.144633 5.342360 3.615428 7.314969 24 C 3.336647 5.159500 4.375449 6.307691 3.088485 25 H 3.968425 5.503762 4.766649 6.565368 3.844607 26 H 2.435048 4.395749 3.447864 5.526537 2.091324 27 H 4.051011 6.064874 5.192830 7.232118 3.540945 16 17 18 19 20 16 C 0.000000 17 H 1.069657 0.000000 18 C 1.386906 2.137386 0.000000 19 H 2.142675 2.478011 1.068750 0.000000 20 C 4.685383 5.531294 3.518252 3.660181 0.000000 21 H 4.062886 4.963461 2.859909 3.117551 1.069389 22 H 5.099567 6.011689 4.120569 4.458732 1.078982 23 H 5.584481 6.374393 4.321313 4.264978 1.075823 24 C 3.516741 3.728624 4.673875 5.545224 6.872657 25 H 4.153684 4.535124 5.120377 6.037564 6.779772 26 H 2.985347 3.342921 4.133864 5.074351 6.502533 27 H 4.301012 4.313446 5.560551 6.381138 7.933915 21 22 23 24 25 21 H 0.000000 22 H 1.779364 0.000000 23 H 1.783516 1.766007 0.000000 24 C 6.473581 6.746677 7.936985 0.000000 25 H 6.484837 6.487301 7.854732 1.078611 0.000000 26 H 5.959925 6.444330 7.551809 1.074364 1.774547 27 H 7.514558 7.822792 8.994114 1.076559 1.760651 26 27 26 H 0.000000 27 H 1.775728 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.746009 1.737312 -0.539718 2 1 0 1.221545 1.904955 -1.485631 3 6 0 -0.625469 1.752797 -0.536044 4 1 0 -1.095883 1.949048 -1.478581 5 6 0 1.572032 1.448972 0.528085 6 1 0 1.310828 1.666169 1.541554 7 6 0 -1.459263 1.426702 0.521913 8 1 0 -1.224231 1.679742 1.533897 9 8 0 -2.826510 1.399221 0.370598 10 8 0 2.931191 1.365879 0.392142 11 6 0 -1.221011 -1.601896 0.086875 12 6 0 1.071210 -1.682925 0.026009 13 8 0 -0.111028 -2.120230 -0.578615 14 8 0 2.153450 -2.188096 -0.252516 15 8 0 -2.304575 -2.030894 -0.084510 16 6 0 -0.707935 -0.567078 1.023699 17 1 0 -1.234705 -0.492085 1.951630 18 6 0 0.677173 -0.635657 1.006892 19 1 0 1.241182 -0.587297 1.913414 20 6 0 3.478670 0.589523 -0.733409 21 1 0 2.982707 -0.355201 -0.661921 22 1 0 3.293028 1.069500 -1.681755 23 1 0 4.537523 0.512528 -0.559350 24 6 0 -3.391213 0.765541 -0.817935 25 1 0 -3.188571 1.340150 -1.707969 26 1 0 -2.971257 -0.220574 -0.891923 27 1 0 -4.453610 0.726277 -0.648381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8583754 0.5080613 0.3592587 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1045.6696647686 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.597179533 A.U. after 14 cycles Convg = 0.9104D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319949 -0.000732528 0.001429925 2 1 -0.000598217 0.000273758 -0.002505953 3 6 0.001518405 -0.000818699 -0.000861361 4 1 0.000482876 0.000237373 -0.003410200 5 6 -0.002471147 -0.000861516 -0.006888188 6 1 0.003337590 -0.000899759 -0.000450623 7 6 -0.001142137 -0.000673825 -0.001896499 8 1 -0.004306865 -0.000922779 -0.000321879 9 8 0.000426421 0.001532439 -0.002084571 10 8 0.000469286 -0.000414324 0.001448621 11 6 -0.029716985 0.000906640 0.011507286 12 6 -0.031491335 -0.006711588 -0.019606515 13 8 -0.007712266 -0.000107760 0.000016504 14 8 0.048470333 0.003580591 0.022677575 15 8 0.025437187 -0.002869598 -0.013558452 16 6 0.006003859 0.008950566 0.003676461 17 1 0.004021844 -0.002768406 0.001937750 18 6 -0.010078769 0.006819716 0.000264392 19 1 -0.004932467 -0.003559037 0.001878386 20 6 0.009076210 0.007747124 0.007586868 21 1 -0.011479022 -0.007870058 -0.007532024 22 1 0.000113933 -0.000194730 0.001612065 23 1 0.000571247 0.001902875 0.000266837 24 6 -0.003346147 0.003129362 0.002888483 25 1 0.000366678 -0.001086809 0.001531271 26 1 0.008607252 -0.005677885 0.001083545 27 1 -0.000307815 0.001088859 -0.000689704 ------------------------------------------------------------------- Cartesian Forces: Max 0.048470333 RMS 0.009483700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036611275 RMS 0.003667247 Search for a saddle point. Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04551 -0.00875 -0.00373 -0.00072 0.00041 Eigenvalues --- 0.00272 0.00525 0.00809 0.00918 0.00932 Eigenvalues --- 0.01326 0.01602 0.01728 0.01843 0.01959 Eigenvalues --- 0.02265 0.02410 0.02552 0.02819 0.03169 Eigenvalues --- 0.03703 0.03719 0.03811 0.03916 0.04268 Eigenvalues --- 0.04294 0.04583 0.04766 0.04978 0.05044 Eigenvalues --- 0.05087 0.05777 0.06933 0.07534 0.07931 Eigenvalues --- 0.08809 0.09626 0.10568 0.11133 0.11339 Eigenvalues --- 0.11918 0.12603 0.13671 0.14267 0.14462 Eigenvalues --- 0.15927 0.16126 0.16969 0.17325 0.17794 Eigenvalues --- 0.20592 0.22696 0.23842 0.29901 0.30098 Eigenvalues --- 0.33367 0.34145 0.36550 0.36759 0.39137 Eigenvalues --- 0.40027 0.40100 0.40157 0.40313 0.40540 Eigenvalues --- 0.40652 0.40774 0.40956 0.41198 0.41839 Eigenvalues --- 0.44669 0.47853 0.50258 0.54338 0.55758 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D14 D8 1 -0.54011 -0.53061 -0.17870 0.17475 -0.12274 D11 R28 D33 D87 D16 1 0.12001 -0.11532 -0.11052 0.10702 0.10546 RFO step: Lambda0=2.082703841D-06 Lambda=-2.60204495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.08020114 RMS(Int)= 0.00346777 Iteration 2 RMS(Cart)= 0.00335520 RMS(Int)= 0.00120221 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00120219 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02562 0.00034 0.00000 -0.00097 -0.00097 2.02464 R2 2.59189 0.00126 0.00000 0.00038 0.00143 2.59332 R3 2.60868 -0.00022 0.00000 0.00703 0.00820 2.61688 R4 2.02490 0.00043 0.00000 -0.00067 -0.00067 2.02423 R5 2.61904 0.00037 0.00000 -0.00407 -0.00405 2.61499 R6 2.01990 -0.00013 0.00000 0.00149 0.00149 2.02139 R7 2.58603 -0.00110 0.00000 0.00319 0.00333 2.58935 R8 4.38144 -0.00274 0.00000 -0.13173 -0.13226 4.24917 R9 2.02066 -0.00001 0.00000 0.00159 0.00159 2.02226 R10 2.60002 -0.00108 0.00000 -0.00140 0.00012 2.60014 R11 4.13649 -0.00603 0.00000 -0.06513 -0.06681 4.06968 R12 2.75994 -0.00374 0.00000 0.00532 0.00871 2.76865 R13 2.78331 -0.00325 0.00000 -0.01111 -0.00992 2.77339 R14 2.63453 0.00358 0.00000 -0.00117 -0.00097 2.63356 R15 2.22597 0.02456 0.00000 0.06307 0.06750 2.29347 R16 2.81038 0.00012 0.00000 0.01210 0.01307 2.82345 R17 4.60157 0.00602 0.00000 0.13133 0.12962 4.73119 R18 2.64190 -0.00530 0.00000 -0.00484 -0.00427 2.63763 R19 2.31753 -0.03661 0.00000 -0.06962 -0.07107 2.24646 R20 2.81193 0.00170 0.00000 0.01189 0.01154 2.82347 R21 4.58621 -0.00412 0.00000 0.01363 0.01404 4.60024 R22 3.87960 0.00157 0.00000 0.04171 0.04201 3.92161 R23 3.95203 0.00065 0.00000 -0.00391 -0.00172 3.95031 R24 2.02136 0.00043 0.00000 -0.00029 -0.00029 2.02107 R25 2.62087 0.00395 0.00000 0.00600 0.00445 2.62532 R26 5.64149 0.00501 0.00000 0.09380 0.08877 5.73026 R27 2.01964 0.00042 0.00000 -0.00023 -0.00023 2.01941 R28 5.40444 -0.00830 0.00000 0.01354 0.01352 5.41797 R29 2.02085 -0.00264 0.00000 -0.00685 -0.00573 2.01512 R30 2.03898 0.00042 0.00000 -0.00166 -0.00166 2.03732 R31 2.03301 -0.00024 0.00000 -0.00032 -0.00032 2.03269 R32 2.03828 0.00134 0.00000 0.00203 0.00203 2.04031 R33 2.03025 -0.00060 0.00000 -0.00031 0.00100 2.03126 R34 2.03440 -0.00012 0.00000 0.00014 0.00014 2.03454 A1 2.03108 0.00076 0.00000 0.00996 0.00984 2.04092 A2 2.03734 -0.00047 0.00000 0.01190 0.01181 2.04915 A3 2.21257 -0.00032 0.00000 -0.02178 -0.02166 2.19091 A4 2.02494 0.00044 0.00000 0.01790 0.01829 2.04323 A5 2.21550 0.00047 0.00000 -0.03403 -0.03530 2.18020 A6 2.03805 -0.00095 0.00000 0.01771 0.01836 2.05641 A7 2.14688 -0.00023 0.00000 -0.02028 -0.02025 2.12663 A8 2.12956 0.00033 0.00000 0.01585 0.01673 2.14629 A9 1.68766 -0.00148 0.00000 -0.01603 -0.01742 1.67024 A10 1.92755 -0.00007 0.00000 -0.00180 -0.00207 1.92548 A11 1.46317 -0.00033 0.00000 0.00941 0.00955 1.47272 A12 1.92757 0.00181 0.00000 0.01807 0.01747 1.94504 A13 2.13474 0.00008 0.00000 -0.01934 -0.02012 2.11463 A14 2.11599 0.00038 0.00000 0.03551 0.03653 2.15252 A15 1.75463 -0.00049 0.00000 -0.03230 -0.03435 1.72028 A16 1.90417 -0.00004 0.00000 0.00138 0.00178 1.90596 A17 1.49387 0.00014 0.00000 0.00426 0.00425 1.49812 A18 1.92635 -0.00043 0.00000 -0.00916 -0.00943 1.91691 A19 2.07418 0.00133 0.00000 0.02609 0.02561 2.09979 A20 2.06815 -0.00139 0.00000 -0.01123 -0.01086 2.05729 A21 2.12650 -0.00168 0.00000 -0.01138 -0.00912 2.11737 A22 1.85951 0.00066 0.00000 0.00478 0.00394 1.86346 A23 2.20347 0.00159 0.00000 0.06993 0.06933 2.27280 A24 2.29485 0.00109 0.00000 0.00773 0.00618 2.30103 A25 2.11669 -0.00122 0.00000 -0.00919 -0.00886 2.10783 A26 1.85595 0.00183 0.00000 0.00304 0.00305 1.85901 A27 2.36683 -0.00070 0.00000 -0.01053 -0.01133 2.35550 A28 2.30947 -0.00056 0.00000 0.00616 0.00584 2.31530 A29 1.92895 -0.00013 0.00000 -0.00120 -0.00123 1.92772 A30 1.95084 0.00022 0.00000 -0.01050 -0.01339 1.93745 A31 1.53676 -0.00022 0.00000 -0.00526 -0.00430 1.53246 A32 1.96606 -0.00109 0.00000 -0.01571 -0.01500 1.95106 A33 1.03207 0.00040 0.00000 -0.00800 -0.00784 1.02424 A34 2.01014 0.00136 0.00000 0.02035 0.01988 2.03002 A35 1.87812 -0.00148 0.00000 -0.00495 -0.00427 1.87385 A36 2.10111 0.00134 0.00000 0.01196 0.01178 2.11289 A37 1.74686 -0.00173 0.00000 -0.06576 -0.06555 1.68131 A38 2.42664 0.00031 0.00000 0.05047 0.05010 2.47674 A39 1.97628 -0.00170 0.00000 -0.01902 -0.01938 1.95690 A40 1.92144 0.00128 0.00000 0.00363 0.00273 1.92416 A41 1.50154 -0.00034 0.00000 -0.00505 -0.00438 1.49716 A42 1.02416 -0.00285 0.00000 -0.01300 -0.01307 1.01109 A43 1.88310 -0.00080 0.00000 -0.00216 -0.00219 1.88091 A44 2.03894 -0.00038 0.00000 -0.00205 -0.00198 2.03696 A45 2.11125 0.00189 0.00000 0.02036 0.02036 2.13162 A46 2.51042 -0.00089 0.00000 0.00537 0.00482 2.51524 A47 1.63592 -0.00127 0.00000 -0.02734 -0.02698 1.60894 A48 1.81541 -0.00483 0.00000 -0.01399 -0.01323 1.80218 A49 1.95329 0.00084 0.00000 0.00047 0.00047 1.95376 A50 1.85452 0.00095 0.00000 0.00782 0.00729 1.86181 A51 1.95190 0.00099 0.00000 -0.00057 -0.00142 1.95049 A52 1.96322 0.00192 0.00000 0.00661 0.00713 1.97035 A53 1.92131 -0.00005 0.00000 -0.00043 -0.00036 1.92095 A54 2.62103 0.00831 0.00000 0.00608 0.00199 2.62303 A55 1.01273 -0.00693 0.00000 -0.01683 -0.01719 0.99554 A56 2.99571 0.00212 0.00000 -0.03993 -0.04055 2.95515 A57 2.09384 0.00678 0.00000 -0.00476 -0.00753 2.08631 A58 1.94736 -0.00214 0.00000 0.00573 0.00703 1.95439 A59 1.87879 0.00288 0.00000 -0.00921 -0.01115 1.86764 A60 1.84338 -0.00033 0.00000 -0.00205 -0.00209 1.84129 A61 1.93768 0.00101 0.00000 0.00932 0.00861 1.94629 A62 1.91218 0.00040 0.00000 -0.00186 -0.00203 1.91015 A63 1.94241 -0.00191 0.00000 -0.00258 -0.00101 1.94140 A64 2.45585 -0.00549 0.00000 -0.03168 -0.03010 2.42575 A65 0.93987 0.00494 0.00000 0.00210 0.00371 0.94358 A66 2.67376 -0.00043 0.00000 0.02671 0.02648 2.70025 A67 1.93766 -0.00503 0.00000 -0.02564 -0.02444 1.91322 D1 -0.01847 -0.00003 0.00000 0.01204 0.01261 -0.00586 D2 3.01504 -0.00050 0.00000 0.03158 0.03063 3.04567 D3 -3.08614 0.00048 0.00000 0.00989 0.01205 -3.07408 D4 -0.05263 0.00001 0.00000 0.02944 0.03008 -0.02255 D5 2.67319 0.00182 0.00000 0.03534 0.03596 2.70915 D6 -0.01121 0.00175 0.00000 0.05275 0.05152 0.04031 D7 -2.09194 0.00045 0.00000 0.03457 0.03480 -2.05714 D8 -0.54256 0.00136 0.00000 0.03742 0.03643 -0.50613 D9 3.05623 0.00129 0.00000 0.05482 0.05199 3.10822 D10 0.97549 -0.00001 0.00000 0.03664 0.03528 1.01077 D11 0.65477 -0.00182 0.00000 -0.09143 -0.09014 0.56463 D12 -3.06686 -0.00094 0.00000 -0.05437 -0.05015 -3.11701 D13 -0.94114 -0.00169 0.00000 -0.07205 -0.07029 -1.01142 D14 -2.59561 -0.00222 0.00000 -0.07178 -0.07203 -2.66764 D15 -0.03406 -0.00134 0.00000 -0.03472 -0.03204 -0.06610 D16 2.09167 -0.00209 0.00000 -0.05240 -0.05217 2.03949 D17 -0.81420 0.00176 0.00000 0.04881 0.04969 -0.76451 D18 2.73353 0.00175 0.00000 0.06941 0.06873 2.80225 D19 1.14616 0.00147 0.00000 0.05259 0.05202 1.19818 D20 1.29283 -0.00135 0.00000 -0.05117 -0.05190 1.24093 D21 -0.81668 -0.00008 0.00000 -0.03801 -0.03800 -0.85468 D22 -2.93880 -0.00216 0.00000 -0.05845 -0.05859 -2.99739 D23 1.65474 -0.00128 0.00000 -0.03121 -0.03121 1.62353 D24 -2.85031 -0.00152 0.00000 -0.07010 -0.07076 -2.92107 D25 1.32335 -0.00025 0.00000 -0.05695 -0.05686 1.26650 D26 -0.79876 -0.00233 0.00000 -0.07739 -0.07745 -0.87621 D27 -2.48840 -0.00146 0.00000 -0.05014 -0.05007 -2.53847 D28 -0.93833 -0.00168 0.00000 -0.06835 -0.06898 -1.00731 D29 -3.04785 -0.00041 0.00000 -0.05519 -0.05508 -3.10293 D30 1.11322 -0.00250 0.00000 -0.07563 -0.07567 1.03755 D31 -0.57642 -0.00162 0.00000 -0.04839 -0.04829 -0.62471 D32 0.77196 -0.00261 0.00000 -0.08017 -0.08195 0.69001 D33 -2.88193 -0.00182 0.00000 -0.05551 -0.05433 -2.93626 D34 -1.26929 -0.00183 0.00000 -0.05350 -0.05229 -1.32158 D35 -1.37525 0.00372 0.00000 0.10024 0.09942 -1.27583 D36 2.87631 0.00230 0.00000 0.08203 0.08177 2.95808 D37 0.74197 0.00116 0.00000 0.07479 0.07404 0.81601 D38 -1.60963 0.00033 0.00000 0.00924 0.00844 -1.60118 D39 2.77740 0.00362 0.00000 0.12001 0.11970 2.89710 D40 0.74576 0.00220 0.00000 0.10180 0.10206 0.84782 D41 -1.38857 0.00106 0.00000 0.09456 0.09432 -1.29425 D42 2.54302 0.00023 0.00000 0.02901 0.02873 2.57174 D43 0.87931 0.00363 0.00000 0.11739 0.11670 0.99600 D44 -1.15232 0.00221 0.00000 0.09918 0.09905 -1.05328 D45 2.99653 0.00107 0.00000 0.09194 0.09131 3.08784 D46 0.64493 0.00024 0.00000 0.02639 0.02572 0.67065 D47 -1.21470 -0.00097 0.00000 -0.03490 -0.03624 -1.25095 D48 0.91537 0.00086 0.00000 -0.02588 -0.02863 0.88674 D49 2.99205 -0.00009 0.00000 -0.03451 -0.03631 2.95574 D50 -0.90130 0.00338 0.00000 0.04471 0.04608 -0.85522 D51 1.20892 0.00204 0.00000 0.03562 0.03654 1.24546 D52 -2.97658 0.00306 0.00000 0.04033 0.04103 -2.93554 D53 -2.88619 -0.00149 0.00000 -0.01589 -0.01625 -2.90244 D54 0.18994 -0.00035 0.00000 0.00027 0.00006 0.19000 D55 2.12418 0.00102 0.00000 0.02975 0.02834 2.15252 D56 2.03290 -0.00157 0.00000 -0.01796 -0.01767 2.01522 D57 -2.53170 -0.00108 0.00000 -0.02026 -0.02087 -2.55257 D58 -0.13447 0.00070 0.00000 0.01217 0.01242 -0.12205 D59 -1.18294 -0.00042 0.00000 -0.00066 0.00021 -1.18274 D60 0.53565 0.00007 0.00000 -0.00296 -0.00299 0.53266 D61 2.93288 0.00184 0.00000 0.02947 0.03030 2.96318 D62 -2.03296 0.00232 0.00000 0.02641 0.02442 -2.00854 D63 2.92755 0.00108 0.00000 -0.01092 -0.01043 2.91712 D64 -0.16993 0.00016 0.00000 -0.01133 -0.01140 -0.18133 D65 -2.06109 0.00221 0.00000 -0.00519 -0.00470 -2.06579 D66 -2.05098 0.00037 0.00000 0.02826 0.02961 -2.02137 D67 0.08008 0.00031 0.00000 0.01895 0.01917 0.09925 D68 2.52834 0.00194 0.00000 0.04628 0.04678 2.57512 D69 1.14161 -0.00068 0.00000 0.02835 0.02902 1.17063 D70 -3.01052 -0.00073 0.00000 0.01904 0.01858 -2.99194 D71 -0.56225 0.00090 0.00000 0.04638 0.04619 -0.51606 D72 1.62740 0.00018 0.00000 0.08722 0.08711 1.71451 D73 0.03908 -0.00073 0.00000 -0.01450 -0.01349 0.02559 D74 -2.12545 0.00109 0.00000 0.00822 0.01017 -2.11527 D75 1.74382 0.00053 0.00000 -0.00928 -0.00790 1.73592 D76 -1.07882 0.00221 0.00000 0.00432 0.00666 -1.07216 D77 2.19720 -0.00223 0.00000 -0.04169 -0.04281 2.15440 D78 0.03267 -0.00041 0.00000 -0.01898 -0.01914 0.01353 D79 -2.38124 -0.00097 0.00000 -0.03647 -0.03722 -2.41846 D80 1.07930 0.00071 0.00000 -0.02288 -0.02265 1.05665 D81 -1.73501 -0.00043 0.00000 -0.00354 -0.00397 -1.73898 D82 2.38365 0.00139 0.00000 0.01918 0.01969 2.40334 D83 -0.03027 0.00082 0.00000 0.00168 0.00161 -0.02865 D84 -2.85291 0.00251 0.00000 0.01528 0.01618 -2.83673 D85 1.23369 -0.00129 0.00000 -0.04388 -0.04594 1.18775 D86 -0.93084 0.00053 0.00000 -0.02117 -0.02228 -0.95312 D87 2.93843 -0.00004 0.00000 -0.03866 -0.04036 2.89807 D88 0.11578 0.00165 0.00000 -0.02507 -0.02579 0.09000 D89 -2.97695 -0.00193 0.00000 -0.12423 -0.12538 -3.10233 D90 -0.27845 -0.00121 0.00000 -0.06538 -0.06629 -0.34475 D91 -1.55329 -0.00099 0.00000 -0.09120 -0.09114 -1.64443 D92 1.14522 -0.00027 0.00000 -0.03236 -0.03205 1.11316 D93 1.73962 -0.00041 0.00000 -0.05883 -0.05763 1.68199 D94 -1.84506 0.00031 0.00000 0.00002 0.00145 -1.84361 D95 -3.12185 0.00448 0.00000 0.03459 0.03556 -3.08629 D96 0.18498 0.00258 0.00000 0.07701 0.07707 0.26205 D97 -1.70272 0.00341 0.00000 0.01779 0.01713 -1.68559 D98 1.60411 0.00151 0.00000 0.06021 0.05864 1.66275 D99 1.71169 0.00450 0.00000 0.02539 0.02542 1.73712 D100 -1.26466 0.00259 0.00000 0.06781 0.06693 -1.19773 D101 0.46596 -0.00115 0.00000 -0.11796 -0.11786 0.34809 D102 -1.03876 0.00240 0.00000 0.02934 0.02901 -1.00976 D103 0.24769 -0.00224 0.00000 -0.06626 -0.06526 0.18243 D104 -1.64519 0.00030 0.00000 -0.10959 -0.10963 -1.75482 D105 3.13327 0.00385 0.00000 0.03772 0.03724 -3.11267 D106 -1.86346 -0.00079 0.00000 -0.05789 -0.05703 -1.92048 D107 2.46532 -0.00189 0.00000 -0.11366 -0.11356 2.35176 D108 0.96060 0.00166 0.00000 0.03365 0.03331 0.99391 D109 2.24705 -0.00298 0.00000 -0.06196 -0.06096 2.18610 D110 -0.18167 -0.00129 0.00000 0.03206 0.03384 -0.14783 D111 0.68631 0.00227 0.00000 -0.02182 -0.02450 0.66181 D112 -0.18894 0.00077 0.00000 0.06157 0.06108 -0.12786 D113 1.95440 -0.00143 0.00000 0.03889 0.04051 1.99491 D114 2.82237 0.00213 0.00000 -0.01499 -0.01783 2.80455 D115 1.94712 0.00063 0.00000 0.06840 0.06776 2.01488 D116 -2.19385 -0.00155 0.00000 0.04125 0.04328 -2.15057 D117 -1.32587 0.00201 0.00000 -0.01262 -0.01506 -1.34093 D118 -2.20112 0.00051 0.00000 0.07077 0.07052 -2.13059 Item Value Threshold Converged? Maximum Force 0.036611 0.000450 NO RMS Force 0.003667 0.000300 NO Maximum Displacement 0.385492 0.001800 NO RMS Displacement 0.080750 0.001200 NO Predicted change in Energy=-1.562038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706108 -0.693916 0.663003 2 1 0 -1.200887 -1.624271 0.469299 3 6 0 0.665966 -0.702514 0.638079 4 1 0 1.143895 -1.638847 0.432457 5 6 0 -1.500849 0.426973 0.835197 6 1 0 -1.166555 1.275402 1.394319 7 6 0 1.467355 0.419325 0.756986 8 1 0 1.165964 1.254279 1.354649 9 8 0 2.841420 0.376416 0.699503 10 8 0 -2.870126 0.380764 0.813584 11 6 0 1.160645 0.952274 -2.209362 12 6 0 -1.130451 0.954334 -2.231310 13 8 0 0.022219 0.494219 -2.869927 14 8 0 -2.192790 0.868768 -2.757904 15 8 0 2.258477 0.882324 -2.722023 16 6 0 0.700809 1.539740 -0.914839 17 1 0 1.254181 2.380180 -0.552522 18 6 0 -0.688265 1.550818 -0.934755 19 1 0 -1.255360 2.379462 -0.569080 20 6 0 -3.513109 -0.423554 -0.232137 21 1 0 -3.021886 -0.104117 -1.123076 22 1 0 -3.385848 -1.480632 -0.062723 23 1 0 -4.558499 -0.170653 -0.217027 24 6 0 3.514242 -0.507171 -0.256068 25 1 0 3.425514 -1.546422 0.022871 26 1 0 3.077147 -0.319008 -1.219884 27 1 0 4.551002 -0.217667 -0.234855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071395 0.000000 3 C 1.372327 2.088843 0.000000 4 H 2.090109 2.345117 1.071175 0.000000 5 C 1.384795 2.105104 2.451466 3.380012 0.000000 6 H 2.150592 3.043837 2.800390 3.841380 1.069673 7 C 2.443784 3.373213 1.383794 2.108558 2.969244 8 H 2.788995 3.830389 2.143014 3.036627 2.840098 9 O 3.705657 4.516191 2.429086 2.648431 4.344682 10 O 2.420865 2.631551 3.702464 4.509596 1.370227 11 C 3.800683 4.403481 3.330309 3.700459 4.077846 12 C 3.357655 3.734630 3.769039 4.358083 3.133492 13 O 3.797857 4.139374 3.762006 4.088259 4.006519 14 O 4.044108 4.196898 4.708940 5.253570 3.685694 15 O 4.767777 5.332425 4.042041 4.189193 5.195545 16 C 3.075422 3.942493 2.727723 3.480653 3.024594 17 H 3.843215 4.806986 3.356566 4.139436 3.651160 18 C 2.755355 3.509322 3.063536 3.924289 2.248566 19 H 3.356390 4.136554 3.827179 4.786053 2.417534 20 C 2.958652 2.698167 4.277822 4.858632 2.431417 21 H 2.983415 2.857020 4.130375 4.704126 2.535832 22 H 2.885586 2.253383 4.184948 4.559474 2.828152 23 H 3.986122 3.722580 5.320631 5.924079 3.288397 24 C 4.323300 4.899644 2.991711 2.715383 5.216764 25 H 4.266947 4.648542 2.950554 2.319933 5.368725 26 H 4.242504 4.781069 3.068045 2.865252 5.073252 27 H 5.354454 5.963103 4.011309 3.751458 6.179440 6 7 8 9 10 6 H 0.000000 7 C 2.841926 0.000000 8 H 2.332952 1.070133 0.000000 9 O 4.165910 1.375935 2.001752 0.000000 10 O 2.009922 4.338022 4.164830 5.712687 0.000000 11 C 4.301952 3.029410 3.576787 3.408535 5.070695 12 C 3.639997 3.995591 4.268793 4.969850 3.553426 13 O 4.495244 3.904936 4.442171 4.550010 4.684740 14 O 4.296448 5.094419 5.323808 6.126935 3.667759 15 O 5.369323 3.597742 4.236884 3.507507 6.249372 16 C 2.981465 2.153584 2.334188 2.922608 4.133068 17 H 3.297073 2.367532 2.216470 2.846395 4.782659 18 C 2.393576 2.964619 2.960992 4.063089 3.030880 19 H 2.254279 3.607460 3.290833 4.733402 2.917880 20 C 3.322367 5.147216 5.217924 6.472089 1.467613 21 H 3.417982 4.895090 5.051974 6.158819 2.002197 22 H 3.826743 5.275921 5.496151 6.542819 2.121010 23 H 4.024027 6.132511 6.104922 7.476503 2.053490 24 C 5.273633 2.464634 3.348361 1.465105 6.533969 25 H 5.561534 2.870100 3.837072 2.120449 6.631317 26 H 5.233088 2.654163 3.571564 2.055050 6.324139 27 H 6.129757 3.301270 4.018909 2.036819 7.518676 11 12 13 14 15 11 C 0.000000 12 C 2.291202 0.000000 13 O 1.393619 1.395774 0.000000 14 O 3.399029 1.188775 2.249244 0.000000 15 O 1.213651 3.425028 2.274500 4.451432 0.000000 16 C 1.494107 2.330088 2.318613 3.495712 2.474760 17 H 2.189243 3.246204 3.231864 4.362303 2.821155 18 C 2.324080 1.494114 2.316479 2.460214 3.510627 19 H 3.250303 2.193080 3.237320 2.819915 4.384476 20 C 5.257974 3.401812 4.505417 3.129350 6.419973 21 H 4.448544 2.434343 3.560346 2.075227 5.604634 22 H 5.585489 3.964675 4.836874 3.769226 6.671869 23 H 6.159462 4.132124 5.335064 3.623952 7.338591 24 C 3.388917 5.254594 4.475406 6.381426 3.096543 25 H 4.044253 5.664974 4.910693 6.717975 3.846456 26 H 2.503638 4.510905 3.566029 5.616809 2.090416 27 H 4.094137 6.135009 5.287746 7.281816 3.556917 16 17 18 19 20 16 C 0.000000 17 H 1.069502 0.000000 18 C 1.389261 2.146403 0.000000 19 H 2.156682 2.509596 1.068628 0.000000 20 C 4.698692 5.539912 3.517322 3.614949 0.000000 21 H 4.074810 4.978153 2.867064 3.097690 1.066355 22 H 5.152622 6.056042 4.150552 4.437984 1.078105 23 H 5.574289 6.356615 4.296196 4.187810 1.075652 24 C 3.541078 3.678663 4.728319 5.583881 7.027889 25 H 4.222288 4.523712 5.237664 6.137878 7.033516 26 H 3.032323 3.324785 4.213772 5.145474 6.664686 27 H 4.286589 4.209365 5.573807 6.369507 8.066739 21 22 23 24 25 21 H 0.000000 22 H 1.775278 0.000000 23 H 1.785086 1.764926 0.000000 24 C 6.605689 6.971101 8.079846 0.000000 25 H 6.705401 6.812217 8.105230 1.079686 0.000000 26 H 6.103585 6.667735 7.702650 1.074895 1.781108 27 H 7.625645 8.038551 9.109640 1.076631 1.760323 26 27 26 H 0.000000 27 H 1.775613 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.735448 1.617448 -0.638602 2 1 0 1.223805 1.706077 -1.588097 3 6 0 -0.636861 1.623341 -0.642401 4 1 0 -1.121256 1.721588 -1.592730 5 6 0 1.536294 1.425011 0.474624 6 1 0 1.216019 1.706176 1.455730 7 6 0 -1.432914 1.411291 0.469454 8 1 0 -1.116858 1.720744 1.443893 9 8 0 -2.807990 1.396643 0.423089 10 8 0 2.904684 1.391513 0.412092 11 6 0 -1.188548 -1.582102 0.072952 12 6 0 1.101552 -1.648747 0.048262 13 8 0 -0.065592 -2.094410 -0.574107 14 8 0 2.152171 -2.145207 -0.202562 15 8 0 -2.297264 -2.027504 -0.139921 16 6 0 -0.699737 -0.536794 1.022031 17 1 0 -1.243273 -0.436334 1.937625 18 6 0 0.688614 -0.586484 1.014417 19 1 0 1.265330 -0.501302 1.910022 20 6 0 3.523260 0.627394 -0.677575 21 1 0 3.013818 -0.308635 -0.639754 22 1 0 3.397202 1.112653 -1.632008 23 1 0 4.569319 0.544309 -0.441172 24 6 0 -3.503167 0.768399 -0.703219 25 1 0 -3.410901 1.348303 -1.609265 26 1 0 -3.086372 -0.215409 -0.820703 27 1 0 -4.538560 0.720997 -0.411931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8898624 0.5040026 0.3617742 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1049.9156081733 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.606357137 A.U. after 15 cycles Convg = 0.6282D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801205 -0.004106755 0.002623480 2 1 -0.000427537 0.000172596 -0.002306165 3 6 -0.002160410 -0.005241652 0.001841091 4 1 0.000582039 0.000070273 -0.002917771 5 6 0.001784212 0.001580029 -0.006572589 6 1 0.001224368 -0.001902773 0.001202535 7 6 0.003390683 0.003914711 -0.006544005 8 1 -0.001545892 -0.001980795 0.001168626 9 8 -0.002350237 -0.000189277 0.000301790 10 8 0.002656151 -0.000266094 0.002784374 11 6 0.020962090 -0.002273280 -0.012834673 12 6 0.016126098 0.000988376 0.007491286 13 8 0.005464380 0.001747001 0.003249510 14 8 -0.009458600 -0.001468203 -0.002956128 15 8 -0.031749105 0.000261060 0.014635672 16 6 0.010507123 0.006211638 -0.000870034 17 1 0.003766118 -0.001777440 -0.000511428 18 6 -0.014230897 0.004554681 -0.000819849 19 1 -0.002682428 -0.000881039 -0.000404083 20 6 0.009388049 0.006750877 0.006917142 21 1 -0.012804579 -0.007810698 -0.011116762 22 1 0.000136522 -0.000949772 0.001945637 23 1 0.000776868 0.002206389 -0.000126964 24 6 -0.007296963 0.004591782 0.001791167 25 1 -0.001261361 -0.000174960 0.002267702 26 1 0.008980774 -0.005323934 0.000076788 27 1 -0.000578673 0.001297258 -0.000316349 ------------------------------------------------------------------- Cartesian Forces: Max 0.031749105 RMS 0.006717681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023805699 RMS 0.002557457 Search for a saddle point. Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04570 -0.01012 -0.00479 -0.00079 0.00224 Eigenvalues --- 0.00406 0.00540 0.00812 0.00924 0.00928 Eigenvalues --- 0.01359 0.01634 0.01736 0.01835 0.01966 Eigenvalues --- 0.02288 0.02413 0.02581 0.02836 0.03146 Eigenvalues --- 0.03699 0.03765 0.03804 0.03917 0.04263 Eigenvalues --- 0.04272 0.04620 0.04737 0.05026 0.05041 Eigenvalues --- 0.05087 0.05770 0.06906 0.07589 0.08047 Eigenvalues --- 0.08775 0.09521 0.10440 0.11116 0.11328 Eigenvalues --- 0.11907 0.12590 0.13592 0.14167 0.14458 Eigenvalues --- 0.15865 0.16042 0.16876 0.17139 0.17631 Eigenvalues --- 0.20385 0.22573 0.23865 0.29805 0.30040 Eigenvalues --- 0.33312 0.33917 0.36448 0.36632 0.39021 Eigenvalues --- 0.40026 0.40097 0.40156 0.40315 0.40540 Eigenvalues --- 0.40647 0.40774 0.40944 0.41192 0.41759 Eigenvalues --- 0.44656 0.47986 0.49915 0.54402 0.59615 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D33 1 -0.54688 -0.54213 -0.17382 0.16363 -0.12058 D8 D18 R28 D11 D87 1 -0.11797 0.11546 -0.10836 0.10605 0.10173 RFO step: Lambda0=4.872360771D-04 Lambda=-2.00483392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.06381011 RMS(Int)= 0.00379454 Iteration 2 RMS(Cart)= 0.00304436 RMS(Int)= 0.00226588 Iteration 3 RMS(Cart)= 0.00002800 RMS(Int)= 0.00226562 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00226562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02464 0.00046 0.00000 -0.00005 -0.00005 2.02459 R2 2.59332 -0.00208 0.00000 0.00080 0.00123 2.59455 R3 2.61688 0.00241 0.00000 0.00179 0.00202 2.61891 R4 2.02423 0.00076 0.00000 0.00021 0.00021 2.02443 R5 2.61499 0.00374 0.00000 0.00964 0.00987 2.62486 R6 2.02139 -0.00050 0.00000 0.00017 0.00017 2.02156 R7 2.58935 -0.00345 0.00000 -0.01064 -0.01016 2.57919 R8 4.24917 -0.00196 0.00000 0.02311 0.02197 4.27115 R9 2.02226 -0.00046 0.00000 -0.00002 -0.00002 2.02224 R10 2.60014 -0.00390 0.00000 -0.01828 -0.01985 2.58029 R11 4.06968 -0.00145 0.00000 0.02893 0.02610 4.09578 R12 2.76865 -0.00347 0.00000 -0.01015 -0.01012 2.75853 R13 2.77339 -0.00210 0.00000 0.00326 0.00462 2.77801 R14 2.63356 -0.00410 0.00000 -0.00721 -0.00728 2.62628 R15 2.29347 -0.02381 0.00000 -0.06634 -0.07649 2.21698 R16 2.82345 -0.00098 0.00000 -0.02550 -0.02957 2.79388 R17 4.73119 -0.00247 0.00000 0.09848 0.10139 4.83258 R18 2.63763 0.00181 0.00000 -0.00367 -0.00360 2.63403 R19 2.24646 0.01413 0.00000 0.01837 0.01779 2.26424 R20 2.82347 -0.00292 0.00000 -0.01659 -0.01716 2.80630 R21 4.60024 0.00154 0.00000 0.03347 0.03372 4.63396 R22 3.92161 -0.00083 0.00000 -0.00263 -0.00169 3.91992 R23 3.95031 0.00143 0.00000 0.03394 0.03603 3.98635 R24 2.02107 0.00038 0.00000 -0.00033 -0.00033 2.02073 R25 2.62532 0.00620 0.00000 0.00254 0.00211 2.62744 R26 5.73026 -0.00462 0.00000 0.14282 0.14640 5.87666 R27 2.01941 0.00060 0.00000 0.00048 0.00048 2.01990 R28 5.41797 -0.00050 0.00000 0.02170 0.02080 5.43877 R29 2.01512 0.00073 0.00000 0.00797 0.00895 2.02407 R30 2.03732 0.00125 0.00000 0.00150 0.00150 2.03882 R31 2.03269 -0.00024 0.00000 -0.00007 -0.00007 2.03262 R32 2.04031 0.00086 0.00000 -0.00018 -0.00018 2.04013 R33 2.03126 -0.00364 0.00000 0.00197 0.00473 2.03599 R34 2.03454 -0.00021 0.00000 0.00015 0.00015 2.03469 A1 2.04092 0.00065 0.00000 0.01984 0.02007 2.06099 A2 2.04915 -0.00004 0.00000 0.01763 0.01801 2.06716 A3 2.19091 -0.00066 0.00000 -0.03882 -0.03976 2.15115 A4 2.04323 0.00101 0.00000 0.01762 0.01792 2.06115 A5 2.18020 -0.00107 0.00000 -0.03507 -0.03606 2.14414 A6 2.05641 0.00000 0.00000 0.01606 0.01647 2.07288 A7 2.12663 0.00069 0.00000 -0.00419 -0.00453 2.12210 A8 2.14629 -0.00048 0.00000 0.02001 0.02094 2.16723 A9 1.67024 0.00150 0.00000 0.00637 0.00572 1.67596 A10 1.92548 -0.00083 0.00000 -0.01209 -0.01199 1.91349 A11 1.47272 0.00073 0.00000 0.01371 0.01382 1.48654 A12 1.94504 -0.00076 0.00000 -0.03218 -0.03328 1.91176 A13 2.11463 0.00041 0.00000 -0.00778 -0.00815 2.10648 A14 2.15252 -0.00099 0.00000 0.01833 0.01953 2.17206 A15 1.72028 0.00071 0.00000 -0.00045 -0.00036 1.71992 A16 1.90596 -0.00016 0.00000 -0.00170 -0.00171 1.90425 A17 1.49812 0.00030 0.00000 0.00782 0.00823 1.50635 A18 1.91691 0.00063 0.00000 -0.02813 -0.03068 1.88623 A19 2.09979 -0.00071 0.00000 -0.00587 -0.00697 2.09281 A20 2.05729 0.00074 0.00000 0.00425 0.00334 2.06063 A21 2.11737 0.00129 0.00000 0.01060 0.00846 2.12583 A22 1.86346 -0.00022 0.00000 0.00050 0.00223 1.86568 A23 2.27280 -0.00116 0.00000 -0.02272 -0.02296 2.24984 A24 2.30103 -0.00103 0.00000 -0.01085 -0.01038 2.29065 A25 2.10783 0.00052 0.00000 0.00101 0.00089 2.10873 A26 1.85901 -0.00046 0.00000 0.00119 0.00159 1.86060 A27 2.35550 0.00047 0.00000 0.01309 0.01229 2.36779 A28 2.31530 -0.00002 0.00000 -0.00202 -0.00228 2.31302 A29 1.92772 0.00212 0.00000 -0.00088 -0.00257 1.92515 A30 1.93745 -0.00136 0.00000 -0.03779 -0.03898 1.89847 A31 1.53246 0.00049 0.00000 0.00550 0.00597 1.53843 A32 1.95106 0.00006 0.00000 -0.01666 -0.01755 1.93351 A33 1.02424 -0.00206 0.00000 -0.01800 -0.01754 1.00670 A34 2.03002 -0.00060 0.00000 0.00522 0.00483 2.03485 A35 1.87385 -0.00033 0.00000 0.00465 0.00476 1.87862 A36 2.11289 0.00158 0.00000 0.02738 0.02713 2.14002 A37 1.68131 -0.00023 0.00000 -0.02146 -0.02200 1.65932 A38 2.47674 -0.00154 0.00000 -0.01021 -0.00981 2.46693 A39 1.95690 0.00028 0.00000 -0.02083 -0.02274 1.93416 A40 1.92416 -0.00191 0.00000 -0.02759 -0.02733 1.89684 A41 1.49716 0.00119 0.00000 0.01560 0.01626 1.51342 A42 1.01109 0.00060 0.00000 -0.00174 -0.00188 1.00921 A43 1.88091 -0.00106 0.00000 -0.00469 -0.00505 1.87586 A44 2.03696 0.00088 0.00000 0.01379 0.01369 2.05065 A45 2.13162 0.00073 0.00000 0.01644 0.01642 2.14804 A46 2.51524 -0.00046 0.00000 0.01055 0.00990 2.52514 A47 1.60894 -0.00042 0.00000 -0.03200 -0.03164 1.57730 A48 1.80218 0.00224 0.00000 0.01641 0.01584 1.81802 A49 1.95376 -0.00225 0.00000 -0.01022 -0.00990 1.94387 A50 1.86181 -0.00060 0.00000 -0.00632 -0.00627 1.85554 A51 1.95049 0.00110 0.00000 0.00494 0.00427 1.95475 A52 1.97035 -0.00138 0.00000 -0.01034 -0.00936 1.96099 A53 1.92095 0.00077 0.00000 0.00497 0.00490 1.92585 A54 2.62303 -0.00410 0.00000 -0.02545 -0.02837 2.59466 A55 0.99554 0.00272 0.00000 -0.00414 -0.00437 0.99117 A56 2.95515 -0.00046 0.00000 -0.02222 -0.02441 2.93074 A57 2.08631 -0.00339 0.00000 -0.02256 -0.02521 2.06110 A58 1.95439 -0.00085 0.00000 -0.02160 -0.02277 1.93162 A59 1.86764 -0.00147 0.00000 0.04200 0.04592 1.91356 A60 1.84129 0.00019 0.00000 -0.00796 -0.00933 1.83196 A61 1.94629 0.00129 0.00000 -0.00374 -0.00522 1.94107 A62 1.91015 0.00044 0.00000 0.00466 0.00489 1.91503 A63 1.94140 0.00030 0.00000 -0.01353 -0.01368 1.92772 A64 2.42575 0.00237 0.00000 -0.08552 -0.09374 2.33200 A65 0.94358 -0.00512 0.00000 -0.05171 -0.05492 0.88867 A66 2.70025 -0.00153 0.00000 -0.10861 -0.11563 2.58462 A67 1.91322 0.00202 0.00000 -0.06564 -0.07237 1.84085 D1 -0.00586 0.00026 0.00000 0.00446 0.00436 -0.00150 D2 3.04567 -0.00057 0.00000 -0.01313 -0.01448 3.03119 D3 -3.07408 0.00113 0.00000 0.02612 0.02724 -3.04685 D4 -0.02255 0.00030 0.00000 0.00853 0.00839 -0.01416 D5 2.70915 0.00006 0.00000 0.04816 0.04848 2.75763 D6 0.04031 0.00188 0.00000 0.04147 0.03975 0.08007 D7 -2.05714 0.00189 0.00000 0.06797 0.06793 -1.98921 D8 -0.50613 -0.00078 0.00000 0.02648 0.02560 -0.48053 D9 3.10822 0.00104 0.00000 0.01979 0.01687 3.12509 D10 1.01077 0.00105 0.00000 0.04629 0.04505 1.05582 D11 0.56463 0.00039 0.00000 -0.04396 -0.04304 0.52159 D12 -3.11701 -0.00133 0.00000 -0.02445 -0.02108 -3.13809 D13 -1.01142 -0.00045 0.00000 -0.05171 -0.05123 -1.06265 D14 -2.66764 -0.00040 0.00000 -0.06162 -0.06196 -2.72960 D15 -0.06610 -0.00212 0.00000 -0.04211 -0.04000 -0.10610 D16 2.03949 -0.00124 0.00000 -0.06937 -0.07015 1.96934 D17 -0.76451 -0.00026 0.00000 0.04780 0.04871 -0.71580 D18 2.80225 0.00102 0.00000 0.04103 0.04029 2.84254 D19 1.19818 0.00081 0.00000 0.04263 0.04178 1.23996 D20 1.24093 -0.00367 0.00000 -0.09921 -0.09868 1.14226 D21 -0.85468 -0.00122 0.00000 -0.06064 -0.06063 -0.91531 D22 -2.99739 -0.00218 0.00000 -0.08030 -0.08020 -3.07758 D23 1.62353 -0.00085 0.00000 -0.03261 -0.03258 1.59095 D24 -2.92107 -0.00302 0.00000 -0.10299 -0.10260 -3.02367 D25 1.26650 -0.00056 0.00000 -0.06442 -0.06455 1.20195 D26 -0.87621 -0.00153 0.00000 -0.08408 -0.08412 -0.96033 D27 -2.53847 -0.00020 0.00000 -0.03639 -0.03650 -2.57497 D28 -1.00731 -0.00365 0.00000 -0.11190 -0.11153 -1.11884 D29 -3.10293 -0.00120 0.00000 -0.07333 -0.07348 3.10678 D30 1.03755 -0.00216 0.00000 -0.09299 -0.09304 0.94450 D31 -0.62471 -0.00083 0.00000 -0.04530 -0.04543 -0.67014 D32 0.69001 -0.00111 0.00000 -0.09390 -0.09498 0.59502 D33 -2.93626 -0.00246 0.00000 -0.07893 -0.07782 -3.01409 D34 -1.32158 -0.00196 0.00000 -0.08103 -0.08035 -1.40193 D35 -1.27583 0.00165 0.00000 0.07701 0.07673 -1.19909 D36 2.95808 0.00231 0.00000 0.07498 0.07500 3.03308 D37 0.81601 0.00034 0.00000 0.04597 0.04643 0.86245 D38 -1.60118 0.00201 0.00000 0.04867 0.04735 -1.55383 D39 2.89710 0.00119 0.00000 0.08385 0.08387 2.98097 D40 0.84782 0.00185 0.00000 0.08182 0.08214 0.92996 D41 -1.29425 -0.00011 0.00000 0.05281 0.05357 -1.24067 D42 2.57174 0.00155 0.00000 0.05551 0.05449 2.62623 D43 0.99600 0.00122 0.00000 0.08418 0.08426 1.08027 D44 -1.05328 0.00189 0.00000 0.08216 0.08253 -0.97075 D45 3.08784 -0.00008 0.00000 0.05315 0.05397 -3.14137 D46 0.67065 0.00158 0.00000 0.05584 0.05488 0.72553 D47 -1.25095 -0.00133 0.00000 -0.01688 -0.01796 -1.26891 D48 0.88674 -0.00125 0.00000 -0.00664 -0.00808 0.87867 D49 2.95574 -0.00153 0.00000 -0.00594 -0.00634 2.94940 D50 -0.85522 -0.00005 0.00000 0.03128 0.03313 -0.82209 D51 1.24546 0.00147 0.00000 0.04189 0.04269 1.28815 D52 -2.93554 0.00071 0.00000 0.03795 0.03901 -2.89654 D53 -2.90244 -0.00091 0.00000 -0.00837 -0.01078 -2.91322 D54 0.19000 -0.00011 0.00000 -0.00407 -0.00514 0.18485 D55 2.15252 -0.00233 0.00000 0.02651 0.02890 2.18143 D56 2.01522 -0.00089 0.00000 -0.03768 -0.03728 1.97795 D57 -2.55257 -0.00133 0.00000 -0.04964 -0.04957 -2.60214 D58 -0.12205 0.00008 0.00000 0.00308 0.00408 -0.11796 D59 -1.18274 0.00013 0.00000 -0.03184 -0.03010 -1.21283 D60 0.53266 -0.00032 0.00000 -0.04380 -0.04239 0.49026 D61 2.96318 0.00110 0.00000 0.00892 0.01126 2.97444 D62 -2.00854 -0.00168 0.00000 -0.08541 -0.07833 -2.08687 D63 2.91712 0.00092 0.00000 0.00704 0.00825 2.92537 D64 -0.18133 0.00010 0.00000 0.00317 0.00395 -0.17738 D65 -2.06579 0.00051 0.00000 -0.00774 -0.00650 -2.07229 D66 -2.02137 0.00249 0.00000 0.04959 0.04947 -1.97190 D67 0.09925 -0.00042 0.00000 -0.00100 -0.00084 0.09841 D68 2.57512 0.00048 0.00000 0.03575 0.03628 2.61140 D69 1.17063 0.00151 0.00000 0.04494 0.04434 1.21496 D70 -2.99194 -0.00140 0.00000 -0.00565 -0.00598 -2.99792 D71 -0.51606 -0.00050 0.00000 0.03110 0.03114 -0.48492 D72 1.71451 -0.00164 0.00000 0.05053 0.04938 1.76389 D73 0.02559 0.00042 0.00000 0.00714 0.00652 0.03211 D74 -2.11527 0.00193 0.00000 0.05284 0.05319 -2.06208 D75 1.73592 0.00095 0.00000 0.01555 0.01548 1.75139 D76 -1.07216 0.00185 0.00000 0.05087 0.05148 -1.02068 D77 2.15440 -0.00145 0.00000 -0.04698 -0.04870 2.10570 D78 0.01353 0.00006 0.00000 -0.00129 -0.00202 0.01151 D79 -2.41846 -0.00091 0.00000 -0.03857 -0.03974 -2.45820 D80 1.05665 -0.00002 0.00000 -0.00326 -0.00373 1.05291 D81 -1.73898 -0.00108 0.00000 -0.00277 -0.00285 -1.74183 D82 2.40334 0.00043 0.00000 0.04293 0.04383 2.44717 D83 -0.02865 -0.00054 0.00000 0.00565 0.00611 -0.02254 D84 -2.83673 0.00035 0.00000 0.04096 0.04212 -2.79461 D85 1.18775 -0.00266 0.00000 -0.04120 -0.04162 1.14613 D86 -0.95312 -0.00116 0.00000 0.00450 0.00506 -0.94806 D87 2.89807 -0.00213 0.00000 -0.03278 -0.03265 2.86542 D88 0.09000 -0.00124 0.00000 0.00253 0.00335 0.09335 D89 -3.10233 -0.00199 0.00000 -0.03547 -0.03948 3.14138 D90 -0.34475 -0.00209 0.00000 -0.08519 -0.08332 -0.42807 D91 -1.64443 -0.00164 0.00000 -0.01880 -0.02133 -1.66575 D92 1.11316 -0.00174 0.00000 -0.06852 -0.06517 1.04799 D93 1.68199 -0.00046 0.00000 0.01060 0.00767 1.68965 D94 -1.84361 -0.00057 0.00000 -0.03912 -0.03618 -1.87979 D95 -3.08629 0.00155 0.00000 0.07851 0.07887 -3.00742 D96 0.26205 0.00147 0.00000 0.09431 0.09441 0.35646 D97 -1.68559 -0.00079 0.00000 0.01380 0.01340 -1.67219 D98 1.66275 -0.00088 0.00000 0.02960 0.02894 1.69168 D99 1.73712 -0.00019 0.00000 0.03990 0.03977 1.77688 D100 -1.19773 -0.00027 0.00000 0.05570 0.05531 -1.14243 D101 0.34809 -0.00158 0.00000 -0.11647 -0.11578 0.23232 D102 -1.00976 0.00095 0.00000 0.02530 0.02504 -0.98472 D103 0.18243 -0.00171 0.00000 -0.08822 -0.08854 0.09389 D104 -1.75482 -0.00081 0.00000 -0.11669 -0.11581 -1.87063 D105 -3.11267 0.00172 0.00000 0.02508 0.02500 -3.08767 D106 -1.92048 -0.00094 0.00000 -0.08844 -0.08857 -2.00906 D107 2.35176 -0.00163 0.00000 -0.11918 -0.11842 2.23333 D108 0.99391 0.00091 0.00000 0.02259 0.02239 1.01630 D109 2.18610 -0.00176 0.00000 -0.09093 -0.09119 2.09491 D110 -0.14783 0.00348 0.00000 0.09937 0.09077 -0.05706 D111 0.66181 -0.00503 0.00000 -0.08186 -0.07233 0.58948 D112 -0.12786 0.00172 0.00000 0.06371 0.06220 -0.06566 D113 1.99491 0.00224 0.00000 0.09824 0.09001 2.08492 D114 2.80455 -0.00627 0.00000 -0.08298 -0.07308 2.73146 D115 2.01488 0.00048 0.00000 0.06259 0.06145 2.07633 D116 -2.15057 0.00394 0.00000 0.09192 0.08302 -2.06755 D117 -1.34093 -0.00457 0.00000 -0.08930 -0.08008 -1.42101 D118 -2.13059 0.00218 0.00000 0.05627 0.05445 -2.07615 Item Value Threshold Converged? Maximum Force 0.023806 0.000450 NO RMS Force 0.002557 0.000300 NO Maximum Displacement 0.328923 0.001800 NO RMS Displacement 0.064667 0.001200 NO Predicted change in Energy=-1.250504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697982 -0.752753 0.577227 2 1 0 -1.210407 -1.656991 0.317226 3 6 0 0.674555 -0.754714 0.542508 4 1 0 1.170744 -1.660654 0.258398 5 6 0 -1.450286 0.384959 0.822733 6 1 0 -1.065775 1.196253 1.404411 7 6 0 1.434765 0.391742 0.735080 8 1 0 1.077533 1.185949 1.357001 9 8 0 2.799350 0.427994 0.703605 10 8 0 -2.814709 0.412155 0.843270 11 6 0 1.159600 0.932808 -2.193676 12 6 0 -1.124510 0.916590 -2.228653 13 8 0 0.033170 0.446814 -2.846686 14 8 0 -2.193329 0.799900 -2.757481 15 8 0 2.230304 0.854775 -2.666796 16 6 0 0.692500 1.554838 -0.936402 17 1 0 1.263828 2.381237 -0.570195 18 6 0 -0.697711 1.555859 -0.958026 19 1 0 -1.286158 2.370287 -0.593403 20 6 0 -3.537299 -0.358267 -0.179172 21 1 0 -3.045386 -0.103278 -1.095818 22 1 0 -3.493107 -1.417284 0.022192 23 1 0 -4.556230 -0.014738 -0.152355 24 6 0 3.530156 -0.452393 -0.202876 25 1 0 3.495028 -1.473278 0.146521 26 1 0 3.123934 -0.366364 -1.197045 27 1 0 4.545526 -0.094943 -0.179137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071367 0.000000 3 C 1.372977 2.101889 0.000000 4 H 2.101921 2.381881 1.071284 0.000000 5 C 1.385865 2.117225 2.427411 3.372358 0.000000 6 H 2.148983 3.056778 2.752798 3.804902 1.069764 7 C 2.425572 3.371773 1.389016 2.123503 2.886390 8 H 2.742091 3.794484 2.142886 3.052665 2.704976 9 O 3.693435 4.535924 2.437110 2.685706 4.251523 10 O 2.430704 2.670556 3.691476 4.530170 1.364848 11 C 3.737596 4.316089 3.251107 3.569150 4.026209 12 C 3.292657 3.621077 3.702596 4.253915 3.114437 13 O 3.700908 3.997852 3.652626 3.921356 3.958422 14 O 3.970777 4.056633 4.640205 5.144593 3.679975 15 O 4.656467 5.201140 3.912856 4.000851 5.093553 16 C 3.090225 3.938082 2.742540 3.463474 3.009104 17 H 3.871326 4.818365 3.379280 4.126997 3.645790 18 C 2.772488 3.494501 3.077899 3.913664 2.260194 19 H 3.386696 4.129644 3.860094 4.796918 2.444158 20 C 2.964706 2.710631 4.291585 4.904421 2.431424 21 H 2.954861 2.788883 4.116605 4.694153 2.542353 22 H 2.926156 2.314135 4.251956 4.676165 2.839378 23 H 3.995377 3.756598 5.328368 5.972938 3.279854 24 C 4.309980 4.918791 2.966725 2.690631 5.153429 25 H 4.276212 4.712113 2.937381 2.334507 5.326015 26 H 4.231357 4.769198 3.029244 2.758342 5.056429 27 H 5.338462 5.984743 3.992554 3.745937 6.097853 6 7 8 9 10 6 H 0.000000 7 C 2.710709 0.000000 8 H 2.143857 1.070124 0.000000 9 O 4.002567 1.365429 1.991501 0.000000 10 O 1.997112 4.250900 4.001527 5.615818 0.000000 11 C 4.238859 2.990999 3.560635 3.367173 5.028842 12 C 3.644285 3.950831 4.216451 4.922757 3.542307 13 O 4.454342 3.846628 4.394087 4.500741 4.661265 14 O 4.330106 5.052489 5.270345 6.086401 3.674489 15 O 5.249331 3.524208 4.198750 3.444642 6.161869 16 C 2.949495 2.167395 2.354576 2.897967 4.095543 17 H 3.275715 2.385592 2.275413 2.792051 4.744431 18 C 2.417829 2.961288 2.940693 4.032683 3.005729 19 H 2.327700 3.617034 3.285388 4.705965 2.869631 20 C 3.321550 5.110753 5.103049 6.445977 1.470059 21 H 3.443659 4.865078 4.967584 6.138494 2.019641 22 H 3.825316 5.297614 5.426719 6.592752 2.116894 23 H 4.009151 6.069991 5.954753 7.418439 2.050952 24 C 5.140427 2.446015 3.336576 1.459749 6.488388 25 H 5.432274 2.840666 3.792233 2.099797 6.622166 26 H 5.173297 2.676027 3.622235 2.085385 6.327437 27 H 5.971726 3.278641 4.003421 2.025297 7.448189 11 12 13 14 15 11 C 0.000000 12 C 2.284435 0.000000 13 O 1.389769 1.393871 0.000000 14 O 3.402598 1.198186 2.256087 0.000000 15 O 1.173175 3.383868 2.241916 4.424903 0.000000 16 C 1.478459 2.319224 2.304695 3.494892 2.418510 17 H 2.178187 3.255738 3.230932 4.385976 2.767652 18 C 2.316166 1.485031 2.308940 2.458940 3.461890 19 H 3.257139 2.193948 3.243094 2.823527 4.354451 20 C 5.271239 3.412798 4.529022 3.129742 6.397264 21 H 4.467737 2.452185 3.584082 2.074332 5.587373 22 H 5.663981 4.015411 4.913242 3.785751 6.719400 23 H 6.142927 4.117656 5.341821 3.610210 7.289411 24 C 3.391401 5.257737 4.475178 6.391598 3.077208 25 H 4.089009 5.717783 4.962912 6.779231 3.864468 26 H 2.557290 4.556255 3.596581 5.662898 2.109484 27 H 4.071748 6.113347 5.269788 7.270541 3.528550 16 17 18 19 20 16 C 0.000000 17 H 1.069326 0.000000 18 C 1.390380 2.163168 0.000000 19 H 2.167417 2.550116 1.068884 0.000000 20 C 4.703677 5.541534 3.511945 3.561493 0.000000 21 H 4.092256 5.001841 2.878072 3.076658 1.071093 22 H 5.222233 6.116217 4.196981 4.426655 1.078897 23 H 5.534209 6.307802 4.243119 4.071393 1.075616 24 C 3.552369 3.647002 4.741117 5.596152 7.068122 25 H 4.265720 4.511011 5.289116 6.179015 7.127619 26 H 3.109795 3.376721 4.284512 5.225185 6.738558 27 H 4.259229 4.129641 5.551878 6.344881 8.087114 21 22 23 24 25 21 H 0.000000 22 H 1.782418 0.000000 23 H 1.783428 1.768568 0.000000 24 C 6.645072 7.092806 8.098379 0.000000 25 H 6.796861 6.989465 8.187760 1.079592 0.000000 26 H 6.175757 6.810007 7.758862 1.077399 1.779927 27 H 7.646066 8.149156 9.102149 1.076713 1.763352 26 27 26 H 0.000000 27 H 1.769387 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.721338 1.546660 -0.725565 2 1 0 1.228028 1.557256 -1.669482 3 6 0 -0.651593 1.535928 -0.728999 4 1 0 -1.153783 1.540055 -1.675274 5 6 0 1.479258 1.433111 0.429116 6 1 0 1.105834 1.755214 1.378431 7 6 0 -1.406858 1.393314 0.427981 8 1 0 -1.037983 1.747097 1.368159 9 8 0 -2.771730 1.374266 0.461962 10 8 0 2.843868 1.422971 0.452521 11 6 0 -1.181034 -1.568563 0.078174 12 6 0 1.102121 -1.633552 0.037883 13 8 0 -0.066580 -2.066713 -0.586126 14 8 0 2.161593 -2.121256 -0.236553 15 8 0 -2.259768 -1.980407 -0.129327 16 6 0 -0.691687 -0.558755 1.040810 17 1 0 -1.255562 -0.443965 1.942102 18 6 0 0.697952 -0.601848 1.026594 19 1 0 1.293639 -0.503502 1.908636 20 6 0 3.547849 0.662377 -0.590063 21 1 0 3.040692 -0.280733 -0.614062 22 1 0 3.505675 1.168271 -1.542066 23 1 0 4.567551 0.570289 -0.260399 24 6 0 -3.519101 0.780068 -0.642227 25 1 0 -3.479385 1.414842 -1.514582 26 1 0 -3.129805 -0.201483 -0.856229 27 1 0 -4.533435 0.713318 -0.287288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9082843 0.5080740 0.3675667 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1055.6622311088 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.613050968 A.U. after 14 cycles Convg = 0.7820D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004006893 0.001592133 0.000938425 2 1 -0.000239639 0.000497060 -0.001459781 3 6 0.004907315 0.002267750 0.001187304 4 1 0.000291203 0.000495884 -0.001639987 5 6 0.000284705 -0.000937043 -0.005054383 6 1 0.001698015 -0.001641952 -0.000062496 7 6 -0.003904141 -0.001135296 -0.005135733 8 1 -0.001342106 -0.001734878 0.000230320 9 8 0.002106224 -0.000226876 -0.004123228 10 8 -0.001710231 -0.002161026 -0.000372781 11 6 -0.034927806 0.002072503 0.014784101 12 6 0.001396304 -0.002397215 -0.002947554 13 8 -0.003410597 -0.000697445 0.000387443 14 8 0.004350812 -0.000275758 0.003709468 15 8 0.038106636 -0.005176375 -0.018752049 16 6 0.000004524 0.008673498 0.006437519 17 1 0.002306151 -0.001847999 0.001288095 18 6 -0.005613899 0.006454367 0.002460041 19 1 -0.002513704 -0.002045247 0.000915419 20 6 0.010989931 0.006991419 0.006115905 21 1 -0.013156320 -0.007300865 -0.006676114 22 1 -0.000114389 -0.000550580 0.001141495 23 1 0.000501589 0.001213014 -0.000053205 24 6 -0.001639345 0.001146675 0.002246867 25 1 0.000239770 -0.000986218 0.000909916 26 1 0.005325557 -0.002110188 0.004048065 27 1 0.000070331 -0.000179341 -0.000523073 ------------------------------------------------------------------- Cartesian Forces: Max 0.038106636 RMS 0.007251096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034426465 RMS 0.002876936 Search for a saddle point. Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04601 -0.01253 -0.00269 0.00086 0.00221 Eigenvalues --- 0.00448 0.00769 0.00821 0.00925 0.00989 Eigenvalues --- 0.01358 0.01677 0.01767 0.01873 0.01981 Eigenvalues --- 0.02307 0.02409 0.02747 0.02891 0.03151 Eigenvalues --- 0.03682 0.03757 0.03793 0.03915 0.04250 Eigenvalues --- 0.04289 0.04590 0.04723 0.05005 0.05025 Eigenvalues --- 0.05089 0.05754 0.06868 0.07579 0.08176 Eigenvalues --- 0.08723 0.09535 0.10420 0.11103 0.11328 Eigenvalues --- 0.11922 0.12591 0.13539 0.14128 0.14452 Eigenvalues --- 0.15782 0.15965 0.16764 0.17132 0.17480 Eigenvalues --- 0.20240 0.22505 0.23879 0.29699 0.29988 Eigenvalues --- 0.33202 0.33744 0.36340 0.36518 0.38956 Eigenvalues --- 0.40025 0.40094 0.40156 0.40317 0.40539 Eigenvalues --- 0.40641 0.40773 0.40936 0.41183 0.41716 Eigenvalues --- 0.44671 0.48380 0.49611 0.54406 0.62303 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D8 1 -0.54038 -0.53929 -0.17799 0.16779 -0.11989 R28 D33 D11 D18 D84 1 -0.11278 -0.11094 0.10843 0.10827 -0.10505 RFO step: Lambda0=5.350111424D-06 Lambda=-2.17873686D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.07612554 RMS(Int)= 0.00273242 Iteration 2 RMS(Cart)= 0.00294204 RMS(Int)= 0.00107317 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00107314 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00107314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02459 0.00005 0.00000 -0.00128 -0.00128 2.02331 R2 2.59455 0.00306 0.00000 0.00120 0.00215 2.59670 R3 2.61891 -0.00239 0.00000 0.00116 0.00125 2.62015 R4 2.02443 0.00015 0.00000 -0.00073 -0.00073 2.02370 R5 2.62486 -0.00326 0.00000 0.00659 0.00749 2.63235 R6 2.02156 -0.00067 0.00000 -0.00053 -0.00053 2.02103 R7 2.57919 -0.00079 0.00000 -0.00009 0.00007 2.57926 R8 4.27115 -0.00304 0.00000 -0.11839 -0.11975 4.15140 R9 2.02224 -0.00071 0.00000 0.00006 0.00006 2.02230 R10 2.58029 0.00035 0.00000 0.00712 0.00863 2.58892 R11 4.09578 -0.00574 0.00000 -0.04007 -0.03987 4.05591 R12 2.75853 -0.00445 0.00000 0.00530 0.00727 2.76580 R13 2.77801 -0.00442 0.00000 0.00392 0.00625 2.78426 R14 2.62628 0.00317 0.00000 0.00332 0.00326 2.62954 R15 2.21698 0.03443 0.00000 0.09635 0.09999 2.31697 R16 2.79388 0.00168 0.00000 0.01783 0.01880 2.81268 R17 4.83258 0.00624 0.00000 0.07121 0.06991 4.90249 R18 2.63403 -0.00083 0.00000 -0.00517 -0.00507 2.62896 R19 2.26424 0.00041 0.00000 0.04770 0.04795 2.31220 R20 2.80630 0.00210 0.00000 0.00722 0.00722 2.81352 R21 4.63396 0.00020 0.00000 0.03673 0.03705 4.67101 R22 3.91992 -0.00068 0.00000 -0.06163 -0.06064 3.85928 R23 3.98635 -0.00096 0.00000 -0.05418 -0.05349 3.93286 R24 2.02073 0.00025 0.00000 -0.00066 -0.00066 2.02007 R25 2.62744 0.00539 0.00000 0.00786 0.00689 2.63432 R26 5.87666 0.00731 0.00000 0.10899 0.10586 5.98252 R27 2.01990 0.00014 0.00000 0.00014 0.00014 2.02004 R28 5.43877 0.00039 0.00000 0.04942 0.04716 5.48593 R29 2.02407 -0.00161 0.00000 -0.00094 0.00045 2.02453 R30 2.03882 0.00075 0.00000 0.00242 0.00242 2.04124 R31 2.03262 -0.00009 0.00000 0.00069 0.00069 2.03331 R32 2.04013 0.00122 0.00000 0.00262 0.00262 2.04275 R33 2.03599 -0.00094 0.00000 -0.01415 -0.01379 2.02220 R34 2.03469 0.00000 0.00000 -0.00021 -0.00021 2.03449 A1 2.06099 0.00023 0.00000 0.01569 0.01590 2.07689 A2 2.06716 -0.00040 0.00000 0.01528 0.01560 2.08276 A3 2.15115 0.00016 0.00000 -0.03111 -0.03175 2.11939 A4 2.06115 0.00020 0.00000 0.01401 0.01378 2.07493 A5 2.14414 0.00056 0.00000 -0.02461 -0.02443 2.11970 A6 2.07288 -0.00078 0.00000 0.01079 0.01074 2.08362 A7 2.12210 -0.00047 0.00000 -0.01590 -0.01633 2.10577 A8 2.16723 0.00046 0.00000 0.02194 0.02294 2.19017 A9 1.67596 -0.00107 0.00000 -0.01005 -0.01100 1.66496 A10 1.91349 -0.00008 0.00000 -0.01009 -0.00972 1.90377 A11 1.48654 0.00042 0.00000 0.02584 0.02634 1.51288 A12 1.91176 0.00086 0.00000 -0.00876 -0.01021 1.90156 A13 2.10648 -0.00006 0.00000 -0.01469 -0.01465 2.09183 A14 2.17206 -0.00022 0.00000 0.01131 0.01167 2.18373 A15 1.71992 -0.00036 0.00000 -0.02781 -0.02838 1.69154 A16 1.90425 0.00004 0.00000 -0.00070 -0.00064 1.90361 A17 1.50635 0.00031 0.00000 0.01930 0.01881 1.52516 A18 1.88623 0.00065 0.00000 0.01838 0.01830 1.90454 A19 2.09281 0.00132 0.00000 0.02186 0.02196 2.11478 A20 2.06063 -0.00006 0.00000 0.01737 0.01704 2.07766 A21 2.12583 -0.00280 0.00000 -0.01223 -0.01110 2.11473 A22 1.86568 -0.00030 0.00000 -0.00467 -0.00460 1.86108 A23 2.24984 0.00156 0.00000 0.02344 0.02178 2.27161 A24 2.29065 0.00313 0.00000 0.01819 0.01658 2.30723 A25 2.10873 0.00056 0.00000 0.01068 0.01085 2.11958 A26 1.86060 0.00025 0.00000 -0.00267 -0.00239 1.85821 A27 2.36779 -0.00037 0.00000 0.03476 0.03402 2.40181 A28 2.31302 -0.00077 0.00000 -0.00760 -0.00809 2.30493 A29 1.92515 0.00120 0.00000 0.00949 0.00907 1.93422 A30 1.89847 -0.00127 0.00000 -0.05917 -0.06047 1.83800 A31 1.53843 -0.00014 0.00000 0.02058 0.02123 1.55966 A32 1.93351 -0.00013 0.00000 -0.00357 -0.00424 1.92927 A33 1.00670 -0.00040 0.00000 -0.02641 -0.02645 0.98025 A34 2.03485 0.00110 0.00000 0.01606 0.01544 2.05029 A35 1.87862 -0.00077 0.00000 -0.00427 -0.00439 1.87422 A36 2.14002 0.00085 0.00000 0.01737 0.01734 2.15736 A37 1.65932 -0.00136 0.00000 -0.03410 -0.03251 1.62681 A38 2.46693 0.00043 0.00000 0.01508 0.01332 2.48025 A39 1.93416 -0.00132 0.00000 -0.03366 -0.03573 1.89843 A40 1.89684 -0.00010 0.00000 -0.01463 -0.01450 1.88233 A41 1.51342 0.00021 0.00000 0.02691 0.02789 1.54131 A42 1.00921 -0.00088 0.00000 0.00194 0.00204 1.01125 A43 1.87586 -0.00028 0.00000 0.00330 0.00344 1.87930 A44 2.05065 0.00025 0.00000 0.00362 0.00324 2.05389 A45 2.14804 0.00089 0.00000 0.00648 0.00678 2.15482 A46 2.52514 -0.00046 0.00000 0.03454 0.03372 2.55886 A47 1.57730 -0.00060 0.00000 -0.04015 -0.03983 1.53747 A48 1.81802 0.00099 0.00000 0.00194 0.00155 1.81957 A49 1.94387 -0.00084 0.00000 0.00706 0.00810 1.95197 A50 1.85554 -0.00062 0.00000 -0.00832 -0.00910 1.84645 A51 1.95475 0.00024 0.00000 0.00158 0.00037 1.95513 A52 1.96099 -0.00015 0.00000 -0.00013 0.00124 1.96222 A53 1.92585 0.00033 0.00000 -0.00218 -0.00219 1.92366 A54 2.59466 -0.00064 0.00000 -0.04631 -0.04801 2.54665 A55 0.99117 0.00037 0.00000 0.00502 0.00511 0.99628 A56 2.93074 -0.00038 0.00000 -0.01037 -0.01383 2.91691 A57 2.06110 -0.00103 0.00000 -0.04225 -0.04424 2.01686 A58 1.93162 -0.00149 0.00000 0.01087 0.01165 1.94327 A59 1.91356 0.00222 0.00000 -0.04164 -0.04313 1.87043 A60 1.83196 0.00007 0.00000 0.00708 0.00730 1.83926 A61 1.94107 0.00047 0.00000 0.01762 0.01739 1.95846 A62 1.91503 0.00009 0.00000 0.00115 0.00085 1.91588 A63 1.92772 -0.00141 0.00000 0.00414 0.00489 1.93261 A64 2.33200 -0.00445 0.00000 0.00526 0.00613 2.33813 A65 0.88867 0.00754 0.00000 0.01102 0.01206 0.90072 A66 2.58462 0.00233 0.00000 0.06357 0.06380 2.64842 A67 1.84085 -0.00411 0.00000 0.01226 0.01392 1.85477 D1 -0.00150 -0.00016 0.00000 0.00790 0.00795 0.00645 D2 3.03119 -0.00047 0.00000 0.01072 0.00967 3.04086 D3 -3.04685 -0.00004 0.00000 0.00865 0.01004 -3.03681 D4 -0.01416 -0.00036 0.00000 0.01146 0.01176 -0.00240 D5 2.75763 0.00068 0.00000 0.02706 0.02763 2.78526 D6 0.08007 0.00094 0.00000 0.04096 0.03896 0.11903 D7 -1.98921 0.00048 0.00000 0.04999 0.05046 -1.93875 D8 -0.48053 0.00060 0.00000 0.02633 0.02554 -0.45499 D9 3.12509 0.00086 0.00000 0.04022 0.03687 -3.12122 D10 1.05582 0.00040 0.00000 0.04925 0.04837 1.10419 D11 0.52159 -0.00056 0.00000 -0.02877 -0.02775 0.49383 D12 -3.13809 -0.00113 0.00000 -0.03914 -0.03697 3.10812 D13 -1.06265 -0.00070 0.00000 -0.03254 -0.03096 -1.09361 D14 -2.72960 -0.00082 0.00000 -0.02577 -0.02586 -2.75546 D15 -0.10610 -0.00139 0.00000 -0.03614 -0.03508 -0.14118 D16 1.96934 -0.00096 0.00000 -0.02954 -0.02907 1.94027 D17 -0.71580 0.00102 0.00000 0.05052 0.05190 -0.66389 D18 2.84254 0.00137 0.00000 0.06554 0.06487 2.90740 D19 1.23996 0.00061 0.00000 0.04344 0.04262 1.28258 D20 1.14226 -0.00106 0.00000 -0.09532 -0.09415 1.04811 D21 -0.91531 0.00012 0.00000 -0.07078 -0.07007 -0.98538 D22 -3.07758 -0.00089 0.00000 -0.08530 -0.08512 3.12048 D23 1.59095 -0.00013 0.00000 -0.02056 -0.02040 1.57055 D24 -3.02367 -0.00146 0.00000 -0.10911 -0.10836 -3.13203 D25 1.20195 -0.00029 0.00000 -0.08457 -0.08428 1.11766 D26 -0.96033 -0.00130 0.00000 -0.09909 -0.09934 -1.05966 D27 -2.57497 -0.00053 0.00000 -0.03435 -0.03462 -2.60959 D28 -1.11884 -0.00137 0.00000 -0.11117 -0.11005 -1.22889 D29 3.10678 -0.00019 0.00000 -0.08663 -0.08598 3.02080 D30 0.94450 -0.00121 0.00000 -0.10115 -0.10103 0.84348 D31 -0.67014 -0.00044 0.00000 -0.03641 -0.03631 -0.70645 D32 0.59502 -0.00195 0.00000 -0.05967 -0.06012 0.53491 D33 -3.01409 -0.00248 0.00000 -0.07314 -0.07259 -3.08668 D34 -1.40193 -0.00189 0.00000 -0.04529 -0.04513 -1.44707 D35 -1.19909 0.00200 0.00000 0.06539 0.06426 -1.13483 D36 3.03308 0.00106 0.00000 0.04906 0.04919 3.08227 D37 0.86245 0.00021 0.00000 0.02188 0.02175 0.88420 D38 -1.55383 -0.00042 0.00000 -0.00171 -0.00135 -1.55518 D39 2.98097 0.00202 0.00000 0.07800 0.07713 3.05810 D40 0.92996 0.00108 0.00000 0.06166 0.06206 0.99201 D41 -1.24067 0.00023 0.00000 0.03448 0.03462 -1.20605 D42 2.62623 -0.00040 0.00000 0.01089 0.01152 2.63775 D43 1.08027 0.00185 0.00000 0.07170 0.07040 1.15067 D44 -0.97075 0.00091 0.00000 0.05537 0.05533 -0.91541 D45 -3.14137 0.00007 0.00000 0.02818 0.02789 -3.11348 D46 0.72553 -0.00057 0.00000 0.00460 0.00479 0.73032 D47 -1.26891 -0.00003 0.00000 -0.01073 -0.01122 -1.28013 D48 0.87867 0.00109 0.00000 -0.00962 -0.01103 0.86764 D49 2.94940 0.00058 0.00000 -0.02165 -0.02254 2.92686 D50 -0.82209 0.00113 0.00000 0.04840 0.05119 -0.77090 D51 1.28815 0.00158 0.00000 0.05519 0.05692 1.34507 D52 -2.89654 0.00111 0.00000 0.05137 0.05313 -2.84341 D53 -2.91322 -0.00128 0.00000 -0.03413 -0.03340 -2.94662 D54 0.18485 -0.00046 0.00000 -0.00634 -0.00624 0.17861 D55 2.18143 0.00087 0.00000 0.02831 0.02625 2.20768 D56 1.97795 -0.00057 0.00000 -0.03232 -0.03184 1.94611 D57 -2.60214 -0.00098 0.00000 -0.03380 -0.03445 -2.63659 D58 -0.11796 0.00074 0.00000 0.00781 0.00752 -0.11044 D59 -1.21283 0.00014 0.00000 -0.00206 -0.00154 -1.21437 D60 0.49026 -0.00027 0.00000 -0.00354 -0.00415 0.48611 D61 2.97444 0.00145 0.00000 0.03807 0.03782 3.01226 D62 -2.08687 0.00340 0.00000 0.06886 0.06820 -2.01867 D63 2.92537 0.00091 0.00000 0.01263 0.01321 2.93858 D64 -0.17738 0.00022 0.00000 0.00333 0.00335 -0.17403 D65 -2.07229 0.00075 0.00000 -0.02574 -0.02491 -2.09720 D66 -1.97190 0.00116 0.00000 0.03526 0.03524 -1.93665 D67 0.09841 0.00011 0.00000 0.00049 0.00037 0.09878 D68 2.61140 0.00155 0.00000 0.02028 0.02071 2.63212 D69 1.21496 0.00030 0.00000 0.02382 0.02329 1.23825 D70 -2.99792 -0.00075 0.00000 -0.01095 -0.01158 -3.00950 D71 -0.48492 0.00069 0.00000 0.00884 0.00876 -0.47616 D72 1.76389 -0.00032 0.00000 0.02348 0.02350 1.78739 D73 0.03211 -0.00011 0.00000 0.02516 0.02454 0.05665 D74 -2.06208 0.00168 0.00000 0.07165 0.07280 -1.98928 D75 1.75139 0.00047 0.00000 0.05185 0.05268 1.80407 D76 -1.02068 0.00141 0.00000 0.05699 0.05894 -0.96174 D77 2.10570 -0.00220 0.00000 -0.05123 -0.05277 2.05292 D78 0.01151 -0.00040 0.00000 -0.00474 -0.00451 0.00700 D79 -2.45820 -0.00161 0.00000 -0.02453 -0.02463 -2.48284 D80 1.05291 -0.00067 0.00000 -0.01940 -0.01837 1.03454 D81 -1.74183 -0.00029 0.00000 -0.00791 -0.00925 -1.75108 D82 2.44717 0.00150 0.00000 0.03858 0.03902 2.48619 D83 -0.02254 0.00029 0.00000 0.01878 0.01889 -0.00365 D84 -2.79461 0.00124 0.00000 0.02391 0.02515 -2.76946 D85 1.14613 -0.00099 0.00000 -0.02462 -0.02703 1.11910 D86 -0.94806 0.00080 0.00000 0.02187 0.02123 -0.92682 D87 2.86542 -0.00041 0.00000 0.00207 0.00111 2.86652 D88 0.09335 0.00053 0.00000 0.00721 0.00737 0.10072 D89 3.14138 -0.00103 0.00000 -0.10189 -0.10230 3.03908 D90 -0.42807 0.00008 0.00000 -0.02247 -0.02421 -0.45228 D91 -1.66575 -0.00038 0.00000 -0.05933 -0.05860 -1.72435 D92 1.04799 0.00073 0.00000 0.02009 0.01949 1.06748 D93 1.68965 0.00006 0.00000 -0.04841 -0.04687 1.64278 D94 -1.87979 0.00118 0.00000 0.03102 0.03122 -1.84857 D95 -3.00742 0.00116 0.00000 0.09641 0.09785 -2.90956 D96 0.35646 0.00120 0.00000 0.08646 0.08720 0.44366 D97 -1.67219 0.00000 0.00000 0.03636 0.03600 -1.63620 D98 1.69168 0.00004 0.00000 0.02640 0.02534 1.71702 D99 1.77688 0.00059 0.00000 0.03914 0.03987 1.81675 D100 -1.14243 0.00062 0.00000 0.02919 0.02921 -1.11322 D101 0.23232 -0.00091 0.00000 -0.08736 -0.08595 0.14637 D102 -0.98472 0.00159 0.00000 0.08542 0.08567 -0.89905 D103 0.09389 -0.00098 0.00000 -0.08095 -0.07977 0.01412 D104 -1.87063 -0.00064 0.00000 -0.09788 -0.09687 -1.96750 D105 -3.08767 0.00185 0.00000 0.07490 0.07475 -3.01292 D106 -2.00906 -0.00071 0.00000 -0.09148 -0.09069 -2.09975 D107 2.23333 -0.00114 0.00000 -0.09611 -0.09520 2.13813 D108 1.01630 0.00135 0.00000 0.07667 0.07642 1.09271 D109 2.09491 -0.00122 0.00000 -0.08970 -0.08903 2.00588 D110 -0.05706 -0.00284 0.00000 -0.02963 -0.02753 -0.08459 D111 0.58948 0.00496 0.00000 -0.03329 -0.03583 0.55365 D112 -0.06566 -0.00074 0.00000 0.01523 0.01607 -0.04959 D113 2.08492 -0.00287 0.00000 -0.03276 -0.03116 2.05376 D114 2.73146 0.00493 0.00000 -0.03642 -0.03946 2.69200 D115 2.07633 -0.00077 0.00000 0.01210 0.01244 2.08876 D116 -2.06755 -0.00340 0.00000 -0.01640 -0.01442 -2.08197 D117 -1.42101 0.00439 0.00000 -0.02006 -0.02271 -1.44372 D118 -2.07615 -0.00131 0.00000 0.02846 0.02918 -2.04696 Item Value Threshold Converged? Maximum Force 0.034426 0.000450 NO RMS Force 0.002877 0.000300 NO Maximum Displacement 0.376411 0.001800 NO RMS Displacement 0.076155 0.001200 NO Predicted change in Energy=-1.185682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694351 -0.778020 0.445181 2 1 0 -1.221409 -1.653841 0.126548 3 6 0 0.679319 -0.777633 0.410254 4 1 0 1.188105 -1.652120 0.059209 5 6 0 -1.409654 0.363855 0.772165 6 1 0 -0.973300 1.123643 1.385440 7 6 0 1.413369 0.370490 0.699012 8 1 0 1.010633 1.107481 1.362244 9 8 0 2.781059 0.446161 0.723235 10 8 0 -2.769317 0.450853 0.853820 11 6 0 1.155925 0.894785 -2.158915 12 6 0 -1.133928 0.842896 -2.201435 13 8 0 0.033463 0.372359 -2.794052 14 8 0 -2.226879 0.680182 -2.726876 15 8 0 2.274827 0.771606 -2.644890 16 6 0 0.671664 1.566003 -0.921856 17 1 0 1.239821 2.394007 -0.555362 18 6 0 -0.721785 1.539184 -0.951635 19 1 0 -1.334303 2.344528 -0.606792 20 6 0 -3.592941 -0.284652 -0.121621 21 1 0 -3.112727 -0.103613 -1.062033 22 1 0 -3.645312 -1.338367 0.110167 23 1 0 -4.572837 0.156722 -0.069386 24 6 0 3.602051 -0.401545 -0.142492 25 1 0 3.609249 -1.426002 0.202399 26 1 0 3.211739 -0.311505 -1.134798 27 1 0 4.595627 0.009047 -0.085078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070691 0.000000 3 C 1.374114 2.112107 0.000000 4 H 2.111082 2.410456 1.070898 0.000000 5 C 1.386526 2.126818 2.407858 3.364642 0.000000 6 H 2.139678 3.059540 2.701294 3.759710 1.069481 7 C 2.413709 3.371600 1.392982 2.133317 2.823979 8 H 2.702423 3.759502 2.137688 3.056926 2.599800 9 O 3.695188 4.559144 2.452130 2.716839 4.191807 10 O 2.445935 2.711952 3.687685 4.551384 1.364888 11 C 3.605983 4.167799 3.102381 3.377549 3.931325 12 C 3.134513 3.414799 3.568599 4.089921 3.024534 13 O 3.513647 3.769628 3.465140 3.684130 3.847150 14 O 3.812734 3.821081 4.518052 4.986384 3.607106 15 O 4.556962 5.078123 3.778849 3.790457 5.041620 16 C 3.037965 3.879468 2.695776 3.403751 2.940536 17 H 3.847579 4.786202 3.362421 4.092861 3.592153 18 C 2.705787 3.406980 3.030755 3.854077 2.196827 19 H 3.356559 4.066631 3.851875 4.772766 2.414595 20 C 2.994412 2.749624 4.333374 4.976050 2.446663 21 H 2.928320 2.719010 4.123292 4.706614 2.546226 22 H 3.022315 2.444401 4.371144 4.843858 2.886861 23 H 4.022582 3.814262 5.356137 6.039611 3.279761 24 C 4.352719 4.990630 2.998222 2.726124 5.151662 25 H 4.358876 4.836622 3.008002 2.435891 5.358881 26 H 4.239282 4.800590 3.002935 2.705180 5.044789 27 H 5.374432 6.053750 4.025132 3.793612 6.076525 6 7 8 9 10 6 H 0.000000 7 C 2.595113 0.000000 8 H 1.984134 1.070154 0.000000 9 O 3.872042 1.369996 1.995016 0.000000 10 O 1.990212 4.186321 3.870100 5.551914 0.000000 11 C 4.141066 2.917004 3.530569 3.339029 4.968015 12 C 3.601429 3.889021 4.167608 4.902879 3.487518 13 O 4.364190 3.755748 4.332444 4.463860 4.600947 14 O 4.321951 5.008395 5.233066 6.085843 3.628804 15 O 5.188239 3.476303 4.215225 3.421469 6.147133 16 C 2.867962 2.146297 2.354200 2.899986 4.029508 17 H 3.206001 2.387089 2.320537 2.793623 4.672775 18 C 2.387017 2.940980 2.922614 4.033585 2.938796 19 H 2.364290 3.626521 3.302440 4.723238 2.789024 20 C 3.334224 5.115251 5.033168 6.471148 1.473367 21 H 3.474684 4.879713 4.934163 6.182730 2.023822 22 H 3.850644 5.371888 5.406264 6.697659 2.126428 23 H 4.001014 6.039105 5.841972 7.402149 2.047317 24 C 5.059112 2.468703 3.355122 1.463597 6.504887 25 H 5.375875 2.880260 3.810063 2.112383 6.680796 26 H 5.091739 2.657464 3.618510 2.052275 6.348923 27 H 5.866660 3.297303 4.019140 2.033985 7.437683 11 12 13 14 15 11 C 0.000000 12 C 2.290835 0.000000 13 O 1.391492 1.391187 0.000000 14 O 3.436858 1.223563 2.282194 0.000000 15 O 1.226086 3.438218 2.281526 4.503381 0.000000 16 C 1.488408 2.328168 2.310239 3.527652 2.483958 17 H 2.196836 3.278747 3.248707 4.435164 2.840695 18 C 2.323483 1.488852 2.307896 2.480862 3.526468 19 H 3.272931 2.199531 3.247205 2.839278 4.433255 20 C 5.300318 3.412292 4.552401 3.095866 6.474046 21 H 4.518997 2.471793 3.622837 2.042245 5.683061 22 H 5.760866 4.050736 4.989434 3.759695 6.862243 23 H 6.142441 4.103969 5.356146 3.583264 7.341785 24 C 3.424904 5.312003 4.512707 6.467271 3.065910 25 H 4.120759 5.781353 4.999907 6.861272 3.836303 26 H 2.594286 4.621166 3.649964 5.752975 2.081180 27 H 4.113013 6.164582 5.318259 7.346843 3.538396 16 17 18 19 20 16 C 0.000000 17 H 1.068976 0.000000 18 C 1.394025 2.176155 0.000000 19 H 2.174688 2.575113 1.068959 0.000000 20 C 4.717219 5.542466 3.501262 3.499917 0.000000 21 H 4.138705 5.043757 2.903028 3.059972 1.071333 22 H 5.304405 6.183693 4.237303 4.406643 1.080179 23 H 5.497050 6.247287 4.185709 3.945047 1.075980 24 C 3.614668 3.683165 4.807983 5.667811 7.195972 25 H 4.341135 4.558603 5.374195 6.269800 7.299261 26 H 3.165812 3.397647 4.351001 5.291484 6.879748 27 H 4.303696 4.143747 5.600635 6.394586 8.193915 21 22 23 24 25 21 H 0.000000 22 H 1.783906 0.000000 23 H 1.784669 1.768569 0.000000 24 C 6.783993 7.312027 8.194254 0.000000 25 H 6.966524 7.255676 8.338189 1.080978 0.000000 26 H 6.328300 7.044397 7.871084 1.070104 1.785557 27 H 7.770833 8.352647 9.169666 1.076603 1.764922 26 27 26 H 0.000000 27 H 1.766298 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.708205 1.401803 -0.814989 2 1 0 1.228059 1.323136 -1.747697 3 6 0 -0.665769 1.382187 -0.814464 4 1 0 -1.182055 1.282595 -1.747391 5 6 0 1.431751 1.404699 0.367773 6 1 0 1.005608 1.797341 1.266674 7 6 0 -1.391890 1.361501 0.374114 8 1 0 -0.978509 1.799731 1.258592 9 8 0 -2.758895 1.378725 0.462937 10 8 0 2.792610 1.446161 0.464029 11 6 0 -1.166043 -1.535163 0.114815 12 6 0 1.122932 -1.585864 0.037668 13 8 0 -0.053176 -2.019304 -0.565907 14 8 0 2.208983 -2.060021 -0.266920 15 8 0 -2.291057 -1.959069 -0.125881 16 6 0 -0.664649 -0.527245 1.088501 17 1 0 -1.225223 -0.389268 1.988184 18 6 0 0.728237 -0.563130 1.045097 19 1 0 1.347905 -0.452125 1.909020 20 6 0 3.601828 0.694046 -0.510804 21 1 0 3.111293 -0.255570 -0.584022 22 1 0 3.652813 1.198173 -1.464765 23 1 0 4.583983 0.616463 -0.078270 24 6 0 -3.593313 0.779225 -0.579398 25 1 0 -3.600447 1.385145 -1.474565 26 1 0 -3.214354 -0.205070 -0.760166 27 1 0 -4.584537 0.735170 -0.161535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9474734 0.5012290 0.3708861 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1058.0762716437 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.615600280 A.U. after 15 cycles Convg = 0.4867D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003576777 -0.003370908 0.001673043 2 1 -0.000444549 0.000096101 -0.001110695 3 6 -0.000602915 -0.000924243 0.003032804 4 1 0.000422522 0.000262573 -0.000939561 5 6 -0.004914818 0.006230383 -0.008140339 6 1 -0.000030435 -0.001855207 0.000915768 7 6 0.002771941 0.000045079 -0.008422682 8 1 0.001306361 -0.001495200 0.000374747 9 8 -0.002248264 -0.000027534 0.000950112 10 8 -0.001861386 -0.004691872 0.000072940 11 6 0.038896203 -0.004033816 -0.016415837 12 6 -0.030793402 -0.002930261 -0.014137648 13 8 -0.000549612 0.000332871 0.000273645 14 8 0.043762859 0.004367900 0.018965940 15 8 -0.048928913 0.004658092 0.019744274 16 6 0.011118274 0.001472035 -0.001894707 17 1 0.001366266 -0.000620062 -0.000178344 18 6 -0.010422364 0.002632926 0.002665580 19 1 -0.001748349 -0.001037734 0.000123307 20 6 0.012821909 0.006594226 0.005431958 21 1 -0.014272498 -0.006105834 -0.006061711 22 1 0.001349075 0.000329455 0.002265217 23 1 0.000637804 0.000768527 -0.000681868 24 6 -0.006437212 0.003350512 0.003239264 25 1 -0.001333720 0.000299502 0.001106964 26 1 0.006892242 -0.004897287 -0.003154863 27 1 -0.000333794 0.000549776 0.000302691 ------------------------------------------------------------------- Cartesian Forces: Max 0.048928913 RMS 0.010699782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039395652 RMS 0.004084053 Search for a saddle point. Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04826 -0.01600 -0.00419 0.00071 0.00245 Eigenvalues --- 0.00527 0.00780 0.00880 0.00930 0.01321 Eigenvalues --- 0.01437 0.01724 0.01784 0.01889 0.02034 Eigenvalues --- 0.02341 0.02403 0.02801 0.03096 0.03472 Eigenvalues --- 0.03694 0.03737 0.03850 0.03947 0.04249 Eigenvalues --- 0.04372 0.04587 0.04691 0.04983 0.05046 Eigenvalues --- 0.05085 0.05693 0.06831 0.07572 0.08211 Eigenvalues --- 0.08666 0.09385 0.10213 0.11113 0.11293 Eigenvalues --- 0.11897 0.12562 0.13450 0.13971 0.14435 Eigenvalues --- 0.15610 0.15834 0.16616 0.16887 0.17314 Eigenvalues --- 0.20004 0.22288 0.23824 0.29525 0.29895 Eigenvalues --- 0.33064 0.33658 0.36227 0.36450 0.38840 Eigenvalues --- 0.40023 0.40089 0.40155 0.40314 0.40538 Eigenvalues --- 0.40635 0.40773 0.40935 0.41177 0.41652 Eigenvalues --- 0.44650 0.49266 0.51975 0.54516 0.64446 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D33 1 0.56373 0.52896 0.15872 -0.14904 0.13611 D18 D8 D87 D11 R2 1 -0.13473 0.10616 -0.09725 -0.09411 0.08887 RFO step: Lambda0=1.576755711D-03 Lambda=-2.45220862D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03553099 RMS(Int)= 0.00145830 Iteration 2 RMS(Cart)= 0.00115276 RMS(Int)= 0.00088824 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00088822 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00088822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02331 0.00047 0.00000 0.00034 0.00034 2.02366 R2 2.59670 -0.00036 0.00000 0.01639 0.01647 2.61316 R3 2.62015 0.00392 0.00000 -0.00445 -0.00432 2.61583 R4 2.02370 0.00029 0.00000 0.00041 0.00041 2.02412 R5 2.63235 0.00009 0.00000 -0.00670 -0.00675 2.62560 R6 2.02103 -0.00081 0.00000 -0.00159 -0.00159 2.01944 R7 2.57926 -0.00059 0.00000 0.00141 0.00187 2.58113 R8 4.15140 -0.00084 0.00000 0.08093 0.08018 4.23158 R9 2.02230 -0.00129 0.00000 -0.00238 -0.00238 2.01992 R10 2.58892 -0.00371 0.00000 -0.01188 -0.01258 2.57634 R11 4.05591 -0.00091 0.00000 0.07346 0.07309 4.12900 R12 2.76580 -0.00215 0.00000 -0.01197 -0.01254 2.75326 R13 2.78426 -0.00470 0.00000 -0.01268 -0.01242 2.77184 R14 2.62954 -0.00173 0.00000 -0.00203 -0.00238 2.62716 R15 2.31697 -0.03940 0.00000 -0.06028 -0.06375 2.25322 R16 2.81268 -0.00012 0.00000 -0.00704 -0.00849 2.80419 R17 4.90249 -0.00529 0.00000 0.06909 0.06975 4.97224 R18 2.62896 -0.00218 0.00000 -0.01284 -0.01318 2.61579 R19 2.31220 -0.03184 0.00000 -0.06479 -0.06461 2.24759 R20 2.81352 0.00013 0.00000 0.00189 0.00206 2.81558 R21 4.67101 -0.00450 0.00000 0.03832 0.03786 4.70887 R22 3.85928 0.00341 0.00000 0.04155 0.04207 3.90135 R23 3.93286 0.00456 0.00000 0.02920 0.03018 3.96304 R24 2.02007 0.00018 0.00000 -0.00120 -0.00120 2.01888 R25 2.63432 0.00511 0.00000 -0.00241 -0.00204 2.63229 R26 5.98252 -0.00599 0.00000 0.15942 0.16114 6.14366 R27 2.02004 0.00026 0.00000 -0.00097 -0.00097 2.01907 R28 5.48593 -0.00740 0.00000 0.00293 0.00269 5.48862 R29 2.02453 -0.00337 0.00000 -0.00264 -0.00256 2.02197 R30 2.04124 0.00010 0.00000 -0.00150 -0.00150 2.03974 R31 2.03331 -0.00030 0.00000 -0.00010 -0.00010 2.03321 R32 2.04275 0.00006 0.00000 -0.00048 -0.00048 2.04228 R33 2.02220 -0.00058 0.00000 0.00358 0.00414 2.02634 R34 2.03449 -0.00008 0.00000 0.00007 0.00007 2.03456 A1 2.07689 -0.00043 0.00000 -0.00348 -0.00349 2.07340 A2 2.08276 -0.00094 0.00000 0.00553 0.00560 2.08836 A3 2.11939 0.00132 0.00000 -0.00391 -0.00419 2.11521 A4 2.07493 -0.00040 0.00000 -0.00502 -0.00491 2.07002 A5 2.11970 0.00154 0.00000 0.00190 0.00138 2.12109 A6 2.08362 -0.00123 0.00000 0.00037 0.00038 2.08400 A7 2.10577 -0.00032 0.00000 -0.01873 -0.01895 2.08682 A8 2.19017 -0.00077 0.00000 0.01987 0.01996 2.21013 A9 1.66496 -0.00030 0.00000 -0.01905 -0.01946 1.64550 A10 1.90377 0.00034 0.00000 0.00776 0.00776 1.91153 A11 1.51288 0.00000 0.00000 -0.00329 -0.00336 1.50952 A12 1.90156 0.00210 0.00000 -0.00145 -0.00131 1.90025 A13 2.09183 0.00052 0.00000 -0.00624 -0.00642 2.08541 A14 2.18373 -0.00063 0.00000 0.01270 0.01304 2.19677 A15 1.69154 0.00062 0.00000 0.00001 0.00011 1.69165 A16 1.90361 -0.00056 0.00000 -0.00292 -0.00305 1.90056 A17 1.52516 -0.00041 0.00000 -0.00557 -0.00527 1.51989 A18 1.90454 0.00119 0.00000 -0.00504 -0.00565 1.89889 A19 2.11478 -0.00154 0.00000 -0.00625 -0.00648 2.10830 A20 2.07766 -0.00244 0.00000 -0.01926 -0.01993 2.05774 A21 2.11473 0.00199 0.00000 -0.00159 -0.00287 2.11187 A22 1.86108 0.00058 0.00000 0.00727 0.00837 1.86944 A23 2.27161 -0.00317 0.00000 -0.06003 -0.05997 2.21165 A24 2.30723 -0.00255 0.00000 -0.00547 -0.00536 2.30187 A25 2.11958 0.00000 0.00000 -0.00393 -0.00392 2.11565 A26 1.85821 0.00120 0.00000 0.00958 0.00985 1.86806 A27 2.40181 -0.00277 0.00000 0.01175 0.01109 2.41290 A28 2.30493 -0.00118 0.00000 -0.00567 -0.00594 2.29900 A29 1.93422 0.00083 0.00000 -0.00870 -0.00940 1.92482 A30 1.83800 -0.00102 0.00000 -0.05519 -0.05580 1.78220 A31 1.55966 0.00070 0.00000 0.00959 0.00982 1.56948 A32 1.92927 -0.00007 0.00000 -0.01123 -0.01237 1.91690 A33 0.98025 -0.00194 0.00000 -0.02642 -0.02591 0.95434 A34 2.05029 -0.00067 0.00000 0.00771 0.00728 2.05757 A35 1.87422 -0.00081 0.00000 -0.00127 -0.00165 1.87258 A36 2.15736 0.00170 0.00000 0.02925 0.02887 2.18623 A37 1.62681 0.00137 0.00000 0.00521 0.00482 1.63163 A38 2.48025 -0.00321 0.00000 -0.03873 -0.03814 2.44211 A39 1.89843 -0.00115 0.00000 -0.03342 -0.03435 1.86408 A40 1.88233 0.00099 0.00000 -0.00112 -0.00053 1.88180 A41 1.54131 0.00004 0.00000 -0.01196 -0.01218 1.52913 A42 1.01125 -0.00294 0.00000 -0.02505 -0.02521 0.98604 A43 1.87930 -0.00183 0.00000 -0.00668 -0.00690 1.87240 A44 2.05389 -0.00044 0.00000 0.00562 0.00510 2.05898 A45 2.15482 0.00250 0.00000 0.03223 0.03185 2.18667 A46 2.55886 -0.00352 0.00000 0.00686 0.00648 2.56534 A47 1.53747 0.00087 0.00000 -0.04737 -0.04706 1.49041 A48 1.81957 -0.00295 0.00000 -0.00173 -0.00246 1.81712 A49 1.95197 -0.00030 0.00000 -0.01103 -0.01100 1.94097 A50 1.84645 0.00087 0.00000 0.00846 0.00892 1.85537 A51 1.95513 0.00133 0.00000 0.00455 0.00477 1.95990 A52 1.96222 0.00063 0.00000 -0.00224 -0.00218 1.96004 A53 1.92366 0.00023 0.00000 0.00164 0.00157 1.92523 A54 2.54665 0.00646 0.00000 0.02157 0.02127 2.56792 A55 0.99628 -0.00656 0.00000 -0.01899 -0.01876 0.97752 A56 2.91691 -0.00112 0.00000 0.00967 0.00952 2.92643 A57 2.01686 0.00524 0.00000 0.02123 0.02096 2.03782 A58 1.94327 0.00029 0.00000 -0.01505 -0.01562 1.92765 A59 1.87043 -0.00213 0.00000 0.02473 0.02607 1.89650 A60 1.83926 -0.00013 0.00000 -0.00474 -0.00506 1.83420 A61 1.95846 0.00035 0.00000 -0.00055 -0.00063 1.95784 A62 1.91588 0.00011 0.00000 0.00395 0.00403 1.91991 A63 1.93261 0.00147 0.00000 -0.00849 -0.00894 1.92367 A64 2.33813 0.00306 0.00000 -0.05674 -0.05908 2.27905 A65 0.90072 -0.00859 0.00000 -0.04780 -0.04894 0.85179 A66 2.64842 -0.00502 0.00000 -0.07772 -0.07991 2.56850 A67 1.85477 0.00238 0.00000 -0.03836 -0.04015 1.81462 D1 0.00645 -0.00007 0.00000 -0.00166 -0.00197 0.00448 D2 3.04086 -0.00111 0.00000 -0.03152 -0.03186 3.00900 D3 -3.03681 0.00071 0.00000 0.02008 0.01976 -3.01705 D4 -0.00240 -0.00033 0.00000 -0.00977 -0.01013 -0.01253 D5 2.78526 -0.00036 0.00000 0.06030 0.06009 2.84535 D6 0.11903 0.00158 0.00000 0.03493 0.03449 0.15351 D7 -1.93875 -0.00056 0.00000 0.04355 0.04356 -1.89519 D8 -0.45499 -0.00111 0.00000 0.03799 0.03767 -0.41733 D9 -3.12122 0.00083 0.00000 0.01262 0.01206 -3.10916 D10 1.10419 -0.00131 0.00000 0.02124 0.02113 1.12532 D11 0.49383 0.00124 0.00000 -0.01381 -0.01381 0.48003 D12 3.10812 -0.00049 0.00000 -0.00658 -0.00649 3.10163 D13 -1.09361 0.00129 0.00000 -0.00653 -0.00695 -1.10056 D14 -2.75546 0.00025 0.00000 -0.04413 -0.04424 -2.79971 D15 -0.14118 -0.00149 0.00000 -0.03691 -0.03692 -0.17810 D16 1.94027 0.00030 0.00000 -0.03686 -0.03738 1.90289 D17 -0.66389 -0.00011 0.00000 0.02688 0.02693 -0.63696 D18 2.90740 0.00176 0.00000 0.01061 0.01006 2.91747 D19 1.28258 0.00087 0.00000 0.01201 0.01150 1.29408 D20 1.04811 0.00016 0.00000 -0.06316 -0.06314 0.98497 D21 -0.98538 0.00240 0.00000 -0.03696 -0.03721 -1.02259 D22 3.12048 -0.00047 0.00000 -0.06670 -0.06658 3.05390 D23 1.57055 -0.00152 0.00000 -0.01871 -0.01861 1.55194 D24 -3.13203 -0.00016 0.00000 -0.08200 -0.08198 3.06917 D25 1.11766 0.00208 0.00000 -0.05580 -0.05605 1.06162 D26 -1.05966 -0.00079 0.00000 -0.08555 -0.08542 -1.14509 D27 -2.60959 -0.00184 0.00000 -0.03755 -0.03745 -2.64704 D28 -1.22889 0.00032 0.00000 -0.07500 -0.07499 -1.30388 D29 3.02080 0.00256 0.00000 -0.04880 -0.04906 2.97175 D30 0.84348 -0.00031 0.00000 -0.07854 -0.07843 0.76504 D31 -0.70645 -0.00136 0.00000 -0.03055 -0.03046 -0.73691 D32 0.53491 -0.00034 0.00000 -0.05096 -0.05081 0.48409 D33 -3.08668 -0.00163 0.00000 -0.04584 -0.04561 -3.13228 D34 -1.44707 -0.00186 0.00000 -0.05504 -0.05469 -1.50176 D35 -1.13483 0.00022 0.00000 0.01560 0.01530 -1.11953 D36 3.08227 0.00084 0.00000 0.01208 0.01204 3.09431 D37 0.88420 -0.00133 0.00000 -0.02152 -0.02083 0.86337 D38 -1.55518 0.00214 0.00000 0.01353 0.01262 -1.54256 D39 3.05810 -0.00027 0.00000 0.02252 0.02236 3.08046 D40 0.99201 0.00035 0.00000 0.01899 0.01910 1.01111 D41 -1.20605 -0.00182 0.00000 -0.01461 -0.01377 -1.21983 D42 2.63775 0.00165 0.00000 0.02045 0.01968 2.65743 D43 1.15067 0.00038 0.00000 0.02794 0.02780 1.17847 D44 -0.91541 0.00101 0.00000 0.02441 0.02454 -0.89087 D45 -3.11348 -0.00116 0.00000 -0.00919 -0.00833 -3.12181 D46 0.73032 0.00231 0.00000 0.02587 0.02512 0.75544 D47 -1.28013 -0.00102 0.00000 0.00654 0.00673 -1.27341 D48 0.86764 -0.00183 0.00000 0.01298 0.01342 0.88106 D49 2.92686 -0.00123 0.00000 0.01263 0.01302 2.93988 D50 -0.77090 0.00197 0.00000 0.04048 0.04033 -0.73058 D51 1.34507 0.00157 0.00000 0.03893 0.03867 1.38374 D52 -2.84341 0.00223 0.00000 0.04006 0.03997 -2.80344 D53 -2.94662 -0.00047 0.00000 -0.01211 -0.01309 -2.95971 D54 0.17861 0.00030 0.00000 -0.00054 -0.00097 0.17764 D55 2.20768 -0.00226 0.00000 0.03004 0.03124 2.23892 D56 1.94611 -0.00113 0.00000 -0.04283 -0.04230 1.90381 D57 -2.63659 -0.00111 0.00000 -0.05979 -0.05969 -2.69628 D58 -0.11044 -0.00016 0.00000 -0.00180 -0.00124 -0.11168 D59 -1.21437 -0.00018 0.00000 -0.02939 -0.02829 -1.24266 D60 0.48611 -0.00015 0.00000 -0.04635 -0.04568 0.44043 D61 3.01226 0.00080 0.00000 0.01164 0.01277 3.02503 D62 -2.01867 -0.00362 0.00000 -0.03040 -0.02740 -2.04606 D63 2.93858 0.00049 0.00000 0.00163 0.00194 2.94051 D64 -0.17403 -0.00027 0.00000 0.00214 0.00236 -0.17167 D65 -2.09720 0.00267 0.00000 0.00278 0.00288 -2.09432 D66 -1.93665 0.00039 0.00000 0.02023 0.01951 -1.91714 D67 0.09878 -0.00003 0.00000 -0.00230 -0.00205 0.09673 D68 2.63212 0.00120 0.00000 0.05164 0.05179 2.68391 D69 1.23825 -0.00051 0.00000 0.02073 0.01989 1.25815 D70 -3.00950 -0.00094 0.00000 -0.00181 -0.00166 -3.01116 D71 -0.47616 0.00030 0.00000 0.05214 0.05217 -0.42399 D72 1.78739 0.00285 0.00000 0.00523 0.00484 1.79223 D73 0.05665 0.00003 0.00000 0.03126 0.03065 0.08730 D74 -1.98928 0.00182 0.00000 0.07460 0.07452 -1.91476 D75 1.80407 0.00190 0.00000 0.02949 0.02879 1.83286 D76 -0.96174 0.00209 0.00000 0.08446 0.08408 -0.87765 D77 2.05292 -0.00166 0.00000 -0.04061 -0.04166 2.01126 D78 0.00700 0.00013 0.00000 0.00273 0.00220 0.00921 D79 -2.48284 0.00021 0.00000 -0.04237 -0.04353 -2.52636 D80 1.03454 0.00040 0.00000 0.01260 0.01177 1.04631 D81 -1.75108 -0.00177 0.00000 0.01133 0.01153 -1.73954 D82 2.48619 0.00003 0.00000 0.05467 0.05540 2.54159 D83 -0.00365 0.00011 0.00000 0.00957 0.00967 0.00602 D84 -2.76946 0.00030 0.00000 0.06454 0.06496 -2.70449 D85 1.11910 -0.00235 0.00000 -0.01549 -0.01491 1.10419 D86 -0.92682 -0.00055 0.00000 0.02786 0.02896 -0.89786 D87 2.86652 -0.00047 0.00000 -0.01725 -0.01677 2.84975 D88 0.10072 -0.00028 0.00000 0.03772 0.03852 0.13924 D89 3.03908 -0.00045 0.00000 -0.00593 -0.00770 3.03138 D90 -0.45228 -0.00193 0.00000 -0.02752 -0.02629 -0.47857 D91 -1.72435 -0.00071 0.00000 -0.00026 -0.00145 -1.72580 D92 1.06748 -0.00219 0.00000 -0.02185 -0.02004 1.04744 D93 1.64278 -0.00047 0.00000 0.01746 0.01545 1.65823 D94 -1.84857 -0.00195 0.00000 -0.00413 -0.00314 -1.85171 D95 -2.90956 0.00048 0.00000 0.06604 0.06617 -2.84339 D96 0.44366 0.00170 0.00000 0.05669 0.05686 0.50052 D97 -1.63620 0.00130 0.00000 0.01140 0.01114 -1.62505 D98 1.71702 0.00252 0.00000 0.00205 0.00183 1.71885 D99 1.81675 0.00091 0.00000 0.04990 0.04903 1.86578 D100 -1.11322 0.00213 0.00000 0.04055 0.03972 -1.07350 D101 0.14637 -0.00271 0.00000 -0.05216 -0.05243 0.09393 D102 -0.89905 0.00364 0.00000 -0.03635 -0.03643 -0.93548 D103 0.01412 -0.00083 0.00000 -0.05383 -0.05444 -0.04032 D104 -1.96750 -0.00123 0.00000 -0.04023 -0.04020 -2.00770 D105 -3.01292 0.00513 0.00000 -0.02442 -0.02419 -3.03711 D106 -2.09975 0.00066 0.00000 -0.04190 -0.04221 -2.14196 D107 2.13813 -0.00306 0.00000 -0.04422 -0.04434 2.09379 D108 1.09271 0.00329 0.00000 -0.02842 -0.02833 1.06438 D109 2.00588 -0.00118 0.00000 -0.04590 -0.04635 1.95954 D110 -0.08459 0.00408 0.00000 0.02183 0.01893 -0.06566 D111 0.55365 -0.00680 0.00000 -0.07021 -0.06632 0.48733 D112 -0.04959 0.00153 0.00000 0.01472 0.01369 -0.03590 D113 2.05376 0.00320 0.00000 0.01953 0.01685 2.07061 D114 2.69200 -0.00768 0.00000 -0.07250 -0.06840 2.62361 D115 2.08876 0.00065 0.00000 0.01243 0.01161 2.10038 D116 -2.08197 0.00468 0.00000 0.01804 0.01510 -2.06687 D117 -1.44372 -0.00620 0.00000 -0.07400 -0.07015 -1.51387 D118 -2.04696 0.00212 0.00000 0.01093 0.00986 -2.03710 Item Value Threshold Converged? Maximum Force 0.039396 0.000450 NO RMS Force 0.004084 0.000300 NO Maximum Displacement 0.195906 0.001800 NO RMS Displacement 0.035735 0.001200 NO Predicted change in Energy=-8.937235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702118 -0.780625 0.401074 2 1 0 -1.225893 -1.637765 0.029945 3 6 0 0.680122 -0.775735 0.361064 4 1 0 1.184414 -1.629275 -0.044460 5 6 0 -1.412469 0.346664 0.776223 6 1 0 -0.943369 1.085784 1.389116 7 6 0 1.412218 0.361176 0.680324 8 1 0 1.000739 1.079089 1.356953 9 8 0 2.772105 0.452474 0.713023 10 8 0 -2.769422 0.455022 0.888285 11 6 0 1.162963 0.914554 -2.142516 12 6 0 -1.110372 0.806663 -2.200416 13 8 0 0.062539 0.339803 -2.768194 14 8 0 -2.165495 0.603970 -2.710549 15 8 0 2.259546 0.792576 -2.594545 16 6 0 0.660655 1.621637 -0.938470 17 1 0 1.234563 2.441529 -0.564620 18 6 0 -0.730632 1.564307 -0.974980 19 1 0 -1.389188 2.335383 -0.638340 20 6 0 -3.598179 -0.268379 -0.081945 21 1 0 -3.098594 -0.117037 -1.015952 22 1 0 -3.677872 -1.313667 0.175141 23 1 0 -4.567861 0.197173 -0.057434 24 6 0 3.597793 -0.406769 -0.125238 25 1 0 3.594893 -1.419019 0.253326 26 1 0 3.237678 -0.350768 -1.133699 27 1 0 4.589342 0.007739 -0.060662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070872 0.000000 3 C 1.382827 2.117931 0.000000 4 H 2.116060 2.411471 1.071117 0.000000 5 C 1.384239 2.128310 2.410617 3.364767 0.000000 6 H 2.125538 3.056941 2.675419 3.735525 1.068640 7 C 2.419113 3.373187 1.389409 2.130517 2.826352 8 H 2.696657 3.755015 2.129545 3.054984 2.587908 9 O 3.699739 4.562859 2.451278 2.725476 4.186388 10 O 2.457223 2.738428 3.700281 4.565865 1.365877 11 C 3.580783 4.115891 3.059105 3.297479 3.933750 12 C 3.074720 3.311055 3.503002 3.980953 3.027085 13 O 3.447364 3.660658 3.379066 3.543248 3.839087 14 O 3.706855 3.663132 4.408619 4.828800 3.576428 15 O 4.496681 4.994276 3.699973 3.677527 5.004458 16 C 3.069591 3.888522 2.727006 3.412039 2.977175 17 H 3.881440 4.800833 3.393388 4.104209 3.632230 18 C 2.719015 3.392407 3.041551 3.838260 2.239256 19 H 3.355883 4.032267 3.867803 4.763889 2.440601 20 C 2.980415 2.741438 4.330996 4.972589 2.427357 21 H 2.862064 2.629358 4.075383 4.644870 2.503982 22 H 3.031549 2.477563 4.395002 4.877464 2.872290 23 H 4.013763 3.813579 5.353785 6.035292 3.267083 24 C 4.348103 4.980701 2.980843 2.706556 5.146165 25 H 4.346685 4.830914 2.986856 2.437887 5.335235 26 H 4.249976 4.788935 2.992659 2.652719 5.075242 27 H 5.369754 6.044241 4.009200 3.778043 6.069347 6 7 8 9 10 6 H 0.000000 7 C 2.564417 0.000000 8 H 1.944386 1.068897 0.000000 9 O 3.829221 1.363340 1.986209 0.000000 10 O 1.995786 4.187860 3.850094 5.544298 0.000000 11 C 4.115626 2.887349 3.507089 3.310129 4.986038 12 C 3.604239 3.854943 4.145586 4.866950 3.523659 13 O 4.341839 3.703292 4.294601 4.412857 4.626350 14 O 4.304996 4.935282 5.176423 6.010298 3.652194 15 O 5.119979 3.410108 4.157044 3.364281 6.126546 16 C 2.877097 2.184973 2.383062 2.924481 4.057519 17 H 3.224673 2.430909 2.367142 2.820061 4.699898 18 C 2.421403 2.963000 2.944655 4.044093 2.976396 19 H 2.422979 3.672090 3.357264 4.763180 2.787721 20 C 3.323521 5.107003 5.003613 6.460040 1.466797 21 H 3.446175 4.842878 4.885277 6.146446 2.015371 22 H 3.835180 5.382316 5.386219 6.709006 2.112371 23 H 4.002384 6.027648 5.812708 7.384706 2.048232 24 C 5.014293 2.452632 3.339064 1.456962 6.504716 25 H 5.306588 2.848769 3.766718 2.095420 6.664811 26 H 5.090131 2.670177 3.640293 2.066963 6.389285 27 H 5.820217 3.281477 4.004434 2.024531 7.433167 11 12 13 14 15 11 C 0.000000 12 C 2.276630 0.000000 13 O 1.390232 1.384214 0.000000 14 O 3.390834 1.189372 2.244380 0.000000 15 O 1.192351 3.392916 2.249888 4.430577 0.000000 16 C 1.483916 2.322332 2.312732 3.487554 2.446707 17 H 2.196938 3.293530 3.262918 4.420637 2.808956 18 C 2.317546 1.489940 2.311741 2.448117 3.487079 19 H 3.285540 2.203363 3.259774 2.809715 4.418172 20 C 5.321067 3.439887 4.581122 3.118194 6.461557 21 H 4.527052 2.491828 3.643051 2.064506 5.659418 22 H 5.811212 4.090370 5.038636 3.780453 6.881885 23 H 6.140403 4.113160 5.367417 3.602203 7.307867 24 C 3.426908 5.286359 4.476673 6.396945 3.053983 25 H 4.135203 5.754478 4.969966 6.786686 3.845084 26 H 2.631196 4.624183 3.637303 5.708963 2.097153 27 H 4.110535 6.140322 5.285162 7.280468 3.530507 16 17 18 19 20 16 C 0.000000 17 H 1.068343 0.000000 18 C 1.392946 2.190869 0.000000 19 H 2.191202 2.626932 1.068448 0.000000 20 C 4.737454 5.561652 3.518391 3.459594 0.000000 21 H 4.142577 5.052347 2.904452 3.013142 1.069980 22 H 5.355274 6.227420 4.276884 4.383536 1.079385 23 H 5.490238 6.241995 4.175557 3.874708 1.075928 24 C 3.660950 3.727025 4.831404 5.714249 7.197433 25 H 4.390412 4.598263 5.396215 6.303305 7.292233 26 H 3.251083 3.483280 4.409103 5.372958 6.916786 27 H 4.337026 4.175146 5.617918 6.441619 8.192203 21 22 23 24 25 21 H 0.000000 22 H 1.784990 0.000000 23 H 1.782198 1.768844 0.000000 24 C 6.761576 7.338118 8.188238 0.000000 25 H 6.936064 7.273948 8.327016 1.080726 0.000000 26 H 6.341675 7.103877 7.898420 1.072293 1.786785 27 H 7.748064 8.375472 9.159163 1.076641 1.767245 26 27 26 H 0.000000 27 H 1.762648 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.735656 1.344917 -0.830208 2 1 0 1.251936 1.202399 -1.757522 3 6 0 -0.647132 1.334612 -0.829249 4 1 0 -1.159430 1.179970 -1.757111 5 6 0 1.453052 1.393516 0.352627 6 1 0 0.996843 1.799166 1.229732 7 6 0 -1.373071 1.357635 0.355209 8 1 0 -0.947496 1.811508 1.224361 9 8 0 -2.731995 1.394121 0.458606 10 8 0 2.812038 1.443904 0.480053 11 6 0 -1.186285 -1.515750 0.141768 12 6 0 1.085329 -1.591690 0.011205 13 8 0 -0.099332 -1.990672 -0.583303 14 8 0 2.129192 -2.052563 -0.324282 15 8 0 -2.292408 -1.895906 -0.089912 16 6 0 -0.658326 -0.552418 1.139393 17 1 0 -1.224632 -0.396360 2.031749 18 6 0 0.731877 -0.602229 1.067594 19 1 0 1.396965 -0.495509 1.896962 20 6 0 3.619966 0.681860 -0.478088 21 1 0 3.099880 -0.248027 -0.576469 22 1 0 3.706217 1.204296 -1.418669 23 1 0 4.589534 0.561714 -0.027394 24 6 0 -3.575097 0.830612 -0.587519 25 1 0 -3.562986 1.463089 -1.463758 26 1 0 -3.237238 -0.164256 -0.801762 27 1 0 -4.565363 0.804537 -0.165797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9578031 0.5027845 0.3748907 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1062.2471883728 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.619826731 A.U. after 15 cycles Convg = 0.4074D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001450412 0.002512718 0.000658774 2 1 -0.000336417 -0.000337635 0.000051500 3 6 0.003646215 0.003943662 0.000310716 4 1 0.000192213 -0.000107210 -0.000052627 5 6 -0.000261091 -0.000373832 -0.000914601 6 1 -0.001874796 0.000204245 0.000222051 7 6 -0.003364352 -0.007188639 0.000592819 8 1 0.000867595 0.000659065 -0.001026608 9 8 -0.000353687 0.001713290 -0.002528362 10 8 0.001974604 -0.003045455 -0.000814875 11 6 -0.002095334 -0.001176172 0.002718880 12 6 0.010226480 0.004766505 0.008043204 13 8 0.001796281 0.000478024 0.001888972 14 8 -0.011388744 -0.003291846 -0.005097358 15 8 0.004265978 0.000657773 -0.002604763 16 6 -0.004369260 0.002944875 -0.004306262 17 1 0.000521315 -0.001407221 0.002034302 18 6 0.002347702 0.004880489 -0.001160048 19 1 -0.000589682 -0.001266031 0.001954502 20 6 0.010394520 0.005421367 0.005377114 21 1 -0.014248594 -0.006727899 -0.008071954 22 1 0.000778382 -0.000525050 0.000926255 23 1 0.000450818 0.000736326 -0.000405829 24 6 -0.002131086 0.001569296 0.002656917 25 1 -0.000115629 -0.000516729 -0.000201365 26 1 0.004817712 -0.004099032 -0.000476573 27 1 0.000299269 -0.000424884 0.000225220 ------------------------------------------------------------------- Cartesian Forces: Max 0.014248594 RMS 0.003787993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014880609 RMS 0.001436286 Search for a saddle point. Step number 16 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05469 -0.00856 -0.00366 0.00191 0.00240 Eigenvalues --- 0.00753 0.00779 0.00886 0.00935 0.01313 Eigenvalues --- 0.01449 0.01715 0.01790 0.01875 0.02077 Eigenvalues --- 0.02318 0.02401 0.02795 0.03082 0.03391 Eigenvalues --- 0.03683 0.03756 0.03869 0.04002 0.04241 Eigenvalues --- 0.04318 0.04595 0.04681 0.04955 0.05041 Eigenvalues --- 0.05205 0.05687 0.06816 0.07585 0.08178 Eigenvalues --- 0.08617 0.09463 0.10248 0.11090 0.11294 Eigenvalues --- 0.11893 0.12561 0.13425 0.13981 0.14418 Eigenvalues --- 0.15524 0.15808 0.16547 0.16970 0.17256 Eigenvalues --- 0.20063 0.22291 0.23810 0.29396 0.29843 Eigenvalues --- 0.33006 0.33711 0.36157 0.36404 0.38792 Eigenvalues --- 0.40022 0.40088 0.40154 0.40314 0.40538 Eigenvalues --- 0.40632 0.40773 0.40936 0.41170 0.41622 Eigenvalues --- 0.44632 0.49186 0.53943 0.56731 0.65361 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.55200 0.52516 0.16710 -0.15474 -0.12650 R26 D8 D84 D33 D82 1 0.11827 0.11350 0.11254 0.10616 0.10182 RFO step: Lambda0=6.531229089D-05 Lambda=-9.65362006D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.02678642 RMS(Int)= 0.00640111 Iteration 2 RMS(Cart)= 0.00310063 RMS(Int)= 0.00333288 Iteration 3 RMS(Cart)= 0.00011133 RMS(Int)= 0.00332926 Iteration 4 RMS(Cart)= 0.00000409 RMS(Int)= 0.00332926 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00332926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02366 0.00042 0.00000 0.00080 0.00080 2.02445 R2 2.61316 0.00067 0.00000 0.00299 0.00271 2.61588 R3 2.61583 -0.00214 0.00000 -0.00802 -0.00813 2.60770 R4 2.02412 0.00020 0.00000 0.00006 0.00006 2.02418 R5 2.62560 -0.00526 0.00000 -0.02784 -0.02803 2.59758 R6 2.01944 -0.00055 0.00000 -0.00159 -0.00159 2.01785 R7 2.58113 -0.00389 0.00000 -0.01362 -0.01767 2.56347 R8 4.23158 -0.00090 0.00000 -0.01803 -0.02242 4.20916 R9 2.01992 -0.00054 0.00000 -0.00255 -0.00255 2.01738 R10 2.57634 -0.00055 0.00000 -0.00740 -0.00745 2.56889 R11 4.12900 -0.00015 0.00000 0.04037 0.04030 4.16930 R12 2.75326 -0.00085 0.00000 0.00247 0.00270 2.75596 R13 2.77184 -0.00239 0.00000 -0.01917 -0.02057 2.75127 R14 2.62716 -0.00065 0.00000 -0.00435 -0.00436 2.62280 R15 2.25322 0.00444 0.00000 -0.00050 -0.00060 2.25262 R16 2.80419 -0.00025 0.00000 -0.00964 -0.01032 2.79388 R17 4.97224 0.00099 0.00000 0.06599 0.06612 5.03836 R18 2.61579 0.00180 0.00000 0.00177 0.00196 2.61774 R19 2.24759 0.01488 0.00000 -0.00153 -0.01886 2.22873 R20 2.81558 -0.00095 0.00000 -0.00794 -0.01478 2.80080 R21 4.70887 0.00089 0.00000 0.02113 0.02698 4.73585 R22 3.90135 -0.00064 0.00000 -0.01179 -0.01052 3.89084 R23 3.96304 0.00009 0.00000 0.01794 0.01840 3.98145 R24 2.01888 -0.00009 0.00000 -0.00142 -0.00142 2.01746 R25 2.63229 0.00097 0.00000 -0.00468 -0.00450 2.62779 R26 6.14366 0.00340 0.00000 0.07218 0.07201 6.21566 R27 2.01907 0.00007 0.00000 -0.00134 -0.00134 2.01773 R28 5.48862 0.00297 0.00000 0.15455 0.16325 5.65187 R29 2.02197 -0.00037 0.00000 -0.00399 0.00036 2.02233 R30 2.03974 0.00067 0.00000 0.00095 0.00095 2.04069 R31 2.03321 -0.00010 0.00000 0.00070 0.00070 2.03391 R32 2.04228 0.00041 0.00000 0.00010 0.00010 2.04238 R33 2.02634 0.00044 0.00000 0.00370 0.00413 2.03047 R34 2.03456 0.00013 0.00000 0.00021 0.00021 2.03477 A1 2.07340 -0.00003 0.00000 -0.00760 -0.00745 2.06595 A2 2.08836 -0.00034 0.00000 -0.00549 -0.00526 2.08310 A3 2.11521 0.00040 0.00000 0.01185 0.01133 2.12654 A4 2.07002 0.00035 0.00000 -0.00085 -0.00065 2.06937 A5 2.12109 -0.00039 0.00000 -0.00526 -0.00582 2.11526 A6 2.08400 0.00008 0.00000 0.00594 0.00623 2.09023 A7 2.08682 0.00056 0.00000 0.00738 0.00730 2.09412 A8 2.21013 -0.00021 0.00000 -0.00893 -0.00780 2.20233 A9 1.64550 0.00020 0.00000 0.02610 0.02703 1.67252 A10 1.91153 -0.00050 0.00000 -0.00464 -0.00516 1.90637 A11 1.50952 0.00036 0.00000 -0.00924 -0.00890 1.50062 A12 1.90025 -0.00009 0.00000 -0.00353 -0.00658 1.89367 A13 2.08541 0.00055 0.00000 0.00847 0.00819 2.09360 A14 2.19677 -0.00014 0.00000 0.01305 0.01302 2.20978 A15 1.69165 0.00061 0.00000 0.00243 0.00229 1.69394 A16 1.90056 -0.00027 0.00000 -0.00303 -0.00348 1.89709 A17 1.51989 -0.00088 0.00000 -0.03460 -0.03477 1.48513 A18 1.89889 -0.00011 0.00000 -0.01154 -0.01157 1.88732 A19 2.10830 0.00044 0.00000 0.00204 0.00172 2.11002 A20 2.05774 0.00105 0.00000 0.00507 0.00704 2.06478 A21 2.11187 0.00014 0.00000 0.00456 0.00494 2.11681 A22 1.86944 -0.00154 0.00000 -0.00619 -0.00664 1.86281 A23 2.21165 -0.00017 0.00000 0.02059 0.02087 2.23252 A24 2.30187 0.00139 0.00000 0.00161 0.00165 2.30352 A25 2.11565 -0.00040 0.00000 0.00844 0.00384 2.11950 A26 1.86806 -0.00125 0.00000 -0.00792 -0.00580 1.86226 A27 2.41290 -0.00045 0.00000 -0.07668 -0.07637 2.33653 A28 2.29900 0.00167 0.00000 -0.00044 0.00209 2.30109 A29 1.92482 0.00175 0.00000 0.00803 0.00653 1.93134 A30 1.78220 -0.00104 0.00000 -0.02037 -0.02050 1.76170 A31 1.56948 -0.00008 0.00000 -0.02530 -0.02525 1.54423 A32 1.91690 -0.00017 0.00000 0.00313 0.00335 1.92025 A33 0.95434 -0.00036 0.00000 -0.01218 -0.01208 0.94226 A34 2.05757 -0.00020 0.00000 0.00972 0.00915 2.06673 A35 1.87258 0.00105 0.00000 0.00488 0.00471 1.87729 A36 2.18623 -0.00017 0.00000 0.01123 0.01095 2.19718 A37 1.63163 -0.00009 0.00000 -0.02954 -0.02953 1.60211 A38 2.44211 0.00009 0.00000 0.01198 0.01191 2.45403 A39 1.86408 -0.00032 0.00000 -0.02707 -0.02723 1.83685 A40 1.88180 -0.00080 0.00000 -0.00237 -0.00326 1.87854 A41 1.52913 -0.00023 0.00000 -0.00352 -0.00326 1.52587 A42 0.98604 0.00030 0.00000 -0.01124 -0.00817 0.97787 A43 1.87240 0.00005 0.00000 0.00258 0.00271 1.87511 A44 2.05898 0.00011 0.00000 -0.00035 -0.00045 2.05854 A45 2.18667 0.00068 0.00000 0.01686 0.01662 2.20329 A46 2.56534 -0.00086 0.00000 -0.05428 -0.05229 2.51305 A47 1.49041 0.00001 0.00000 0.03682 0.03541 1.52582 A48 1.81712 0.00303 0.00000 0.03725 0.04734 1.86445 A49 1.94097 -0.00168 0.00000 -0.00360 -0.00666 1.93431 A50 1.85537 -0.00084 0.00000 -0.01392 -0.01741 1.83796 A51 1.95990 -0.00022 0.00000 -0.00707 -0.00957 1.95033 A52 1.96004 -0.00113 0.00000 -0.01312 -0.01503 1.94501 A53 1.92523 0.00083 0.00000 0.00162 0.00247 1.92770 A54 2.56792 -0.00461 0.00000 -0.08137 -0.09986 2.46805 A55 0.97752 0.00315 0.00000 -0.03064 -0.03760 0.93992 A56 2.92643 -0.00117 0.00000 -0.12965 -0.14114 2.78529 A57 2.03782 -0.00406 0.00000 -0.07182 -0.08479 1.95303 A58 1.92765 -0.00010 0.00000 0.00342 0.00346 1.93111 A59 1.89650 0.00041 0.00000 0.00143 0.00151 1.89801 A60 1.83420 0.00008 0.00000 -0.00210 -0.00218 1.83201 A61 1.95784 -0.00017 0.00000 -0.00297 -0.00311 1.95472 A62 1.91991 -0.00006 0.00000 -0.00130 -0.00129 1.91862 A63 1.92367 -0.00015 0.00000 0.00166 0.00177 1.92544 A64 2.27905 -0.00175 0.00000 -0.02174 -0.02197 2.25707 A65 0.85179 0.00064 0.00000 -0.01581 -0.01590 0.83589 A66 2.56850 -0.00088 0.00000 -0.01903 -0.01951 2.54899 A67 1.81462 -0.00132 0.00000 -0.01321 -0.01342 1.80120 D1 0.00448 0.00002 0.00000 0.00809 0.00807 0.01255 D2 3.00900 0.00029 0.00000 0.00706 0.00651 3.01551 D3 -3.01705 -0.00030 0.00000 0.02044 0.02106 -2.99599 D4 -0.01253 -0.00003 0.00000 0.01941 0.01950 0.00697 D5 2.84535 -0.00038 0.00000 -0.00871 -0.00870 2.83664 D6 0.15351 0.00015 0.00000 0.00982 0.00816 0.16167 D7 -1.89519 0.00019 0.00000 -0.00415 -0.00303 -1.89822 D8 -0.41733 -0.00004 0.00000 -0.02129 -0.02195 -0.43927 D9 -3.10916 0.00050 0.00000 -0.00276 -0.00509 -3.11425 D10 1.12532 0.00053 0.00000 -0.01673 -0.01628 1.10905 D11 0.48003 -0.00068 0.00000 -0.03351 -0.03311 0.44692 D12 3.10163 -0.00039 0.00000 0.01032 0.01133 3.11297 D13 -1.10056 -0.00008 0.00000 0.00403 0.00486 -1.09570 D14 -2.79971 -0.00039 0.00000 -0.03507 -0.03523 -2.83494 D15 -0.17810 -0.00010 0.00000 0.00876 0.00921 -0.16889 D16 1.90289 0.00021 0.00000 0.00247 0.00274 1.90564 D17 -0.63696 -0.00003 0.00000 0.02434 0.02480 -0.61216 D18 2.91747 0.00024 0.00000 0.03860 0.03736 2.95483 D19 1.29408 0.00004 0.00000 0.05195 0.05156 1.34564 D20 0.98497 -0.00005 0.00000 0.02665 0.02601 1.01098 D21 -1.02259 0.00045 0.00000 0.03824 0.03758 -0.98500 D22 3.05390 -0.00004 0.00000 0.02200 0.02166 3.07556 D23 1.55194 -0.00020 0.00000 -0.02443 -0.02320 1.52875 D24 3.06917 0.00053 0.00000 0.03284 0.03208 3.10125 D25 1.06162 0.00103 0.00000 0.04443 0.04365 1.10527 D26 -1.14509 0.00054 0.00000 0.02819 0.02773 -1.11736 D27 -2.64704 0.00038 0.00000 -0.01825 -0.01713 -2.66417 D28 -1.30388 0.00012 0.00000 0.02458 0.02332 -1.28056 D29 2.97175 0.00061 0.00000 0.03617 0.03490 3.00664 D30 0.76504 0.00012 0.00000 0.01993 0.01898 0.78402 D31 -0.73691 -0.00004 0.00000 -0.02650 -0.02588 -0.76279 D32 0.48409 -0.00078 0.00000 -0.03211 -0.03221 0.45189 D33 -3.13228 -0.00032 0.00000 0.01023 0.01050 -3.12178 D34 -1.50176 -0.00144 0.00000 -0.03371 -0.03345 -1.53521 D35 -1.11953 -0.00027 0.00000 0.02113 0.02129 -1.09825 D36 3.09431 0.00008 0.00000 0.01964 0.01953 3.11384 D37 0.86337 0.00035 0.00000 0.01796 0.01796 0.88133 D38 -1.54256 0.00004 0.00000 0.00206 0.00208 -1.54048 D39 3.08046 -0.00073 0.00000 0.01641 0.01661 3.09706 D40 1.01111 -0.00038 0.00000 0.01492 0.01485 1.02597 D41 -1.21983 -0.00011 0.00000 0.01323 0.01329 -1.20654 D42 2.65743 -0.00042 0.00000 -0.00267 -0.00260 2.65483 D43 1.17847 -0.00014 0.00000 0.03219 0.03219 1.21066 D44 -0.89087 0.00021 0.00000 0.03071 0.03043 -0.86044 D45 -3.12181 0.00048 0.00000 0.02902 0.02886 -3.09295 D46 0.75544 0.00017 0.00000 0.01312 0.01298 0.76842 D47 -1.27341 0.00077 0.00000 0.00555 0.00536 -1.26804 D48 0.88106 0.00077 0.00000 0.00502 0.00474 0.88580 D49 2.93988 0.00084 0.00000 0.00654 0.00638 2.94626 D50 -0.73058 -0.00012 0.00000 -0.00295 -0.00325 -0.73383 D51 1.38374 0.00057 0.00000 0.00924 0.01083 1.39457 D52 -2.80344 0.00011 0.00000 0.00058 -0.00036 -2.80380 D53 -2.95971 -0.00004 0.00000 -0.00406 -0.00514 -2.96485 D54 0.17764 -0.00023 0.00000 -0.00979 -0.01103 0.16662 D55 2.23892 -0.00017 0.00000 0.01176 0.01065 2.24957 D56 1.90381 -0.00017 0.00000 0.01046 0.01073 1.91454 D57 -2.69628 -0.00090 0.00000 -0.02767 -0.02771 -2.72399 D58 -0.11168 0.00008 0.00000 0.01419 0.01434 -0.09735 D59 -1.24266 -0.00039 0.00000 0.00387 0.00397 -1.23869 D60 0.44043 -0.00112 0.00000 -0.03426 -0.03447 0.40596 D61 3.02503 -0.00014 0.00000 0.00760 0.00758 3.03260 D62 -2.04606 0.00084 0.00000 -0.00877 -0.00842 -2.05448 D63 2.94051 0.00075 0.00000 0.00477 0.00795 2.94846 D64 -0.17167 0.00026 0.00000 0.00230 0.00367 -0.16800 D65 -2.09432 0.00036 0.00000 -0.02811 -0.03390 -2.12822 D66 -1.91714 0.00062 0.00000 0.02076 0.02041 -1.89673 D67 0.09673 -0.00043 0.00000 0.00606 0.00491 0.10164 D68 2.68391 0.00104 0.00000 0.04045 0.03974 2.72365 D69 1.25815 0.00012 0.00000 0.01774 0.01549 1.27364 D70 -3.01116 -0.00093 0.00000 0.00304 -0.00001 -3.01117 D71 -0.42399 0.00054 0.00000 0.03743 0.03483 -0.38916 D72 1.79223 -0.00069 0.00000 0.14903 0.13853 1.93076 D73 0.08730 0.00019 0.00000 -0.02378 -0.02352 0.06378 D74 -1.91476 0.00093 0.00000 0.00748 0.00819 -1.90656 D75 1.83286 -0.00042 0.00000 -0.02261 -0.02285 1.81001 D76 -0.87765 0.00035 0.00000 -0.03452 -0.03502 -0.91267 D77 2.01126 -0.00057 0.00000 -0.04353 -0.04340 1.96786 D78 0.00921 0.00017 0.00000 -0.01227 -0.01169 -0.00248 D79 -2.52636 -0.00118 0.00000 -0.04235 -0.04273 -2.56910 D80 1.04631 -0.00041 0.00000 -0.05427 -0.05490 0.99141 D81 -1.73954 0.00053 0.00000 0.00142 0.00170 -1.73785 D82 2.54159 0.00128 0.00000 0.03268 0.03341 2.57500 D83 0.00602 -0.00008 0.00000 0.00259 0.00237 0.00838 D84 -2.70449 0.00069 0.00000 -0.00933 -0.00980 -2.71429 D85 1.10419 -0.00061 0.00000 -0.04312 -0.04278 1.06141 D86 -0.89786 0.00013 0.00000 -0.01186 -0.01107 -0.90893 D87 2.84975 -0.00122 0.00000 -0.04194 -0.04211 2.80764 D88 0.13924 -0.00045 0.00000 -0.05386 -0.05428 0.08496 D89 3.03138 0.00023 0.00000 -0.03230 -0.03269 2.99869 D90 -0.47857 -0.00023 0.00000 -0.02302 -0.02286 -0.50142 D91 -1.72580 0.00016 0.00000 -0.04349 -0.04355 -1.76936 D92 1.04744 -0.00030 0.00000 -0.03421 -0.03372 1.01372 D93 1.65823 0.00111 0.00000 -0.01002 -0.01042 1.64780 D94 -1.85171 0.00065 0.00000 -0.00075 -0.00060 -1.85231 D95 -2.84339 -0.00095 0.00000 -0.06837 -0.06332 -2.90671 D96 0.50052 -0.00047 0.00000 0.02941 0.02793 0.52844 D97 -1.62505 -0.00108 0.00000 -0.02582 -0.02161 -1.64666 D98 1.71885 -0.00060 0.00000 0.07195 0.06964 1.78850 D99 1.86578 -0.00065 0.00000 -0.04068 -0.03623 1.82956 D100 -1.07350 -0.00017 0.00000 0.05709 0.05503 -1.01847 D101 0.09393 -0.00084 0.00000 -0.10167 -0.08972 0.00421 D102 -0.93548 0.00073 0.00000 0.15268 0.14275 -0.79272 D103 -0.04032 -0.00035 0.00000 -0.01854 -0.01833 -0.05865 D104 -2.00770 -0.00059 0.00000 -0.11678 -0.10637 -2.11407 D105 -3.03711 0.00098 0.00000 0.13757 0.12611 -2.91100 D106 -2.14196 -0.00010 0.00000 -0.03365 -0.03497 -2.17693 D107 2.09379 -0.00064 0.00000 -0.10305 -0.09077 2.00302 D108 1.06438 0.00093 0.00000 0.15131 0.14170 1.20608 D109 1.95954 -0.00015 0.00000 -0.01991 -0.01938 1.94016 D110 -0.06566 0.00015 0.00000 0.01462 0.01429 -0.05137 D111 0.48733 0.00020 0.00000 -0.02272 -0.02236 0.46497 D112 -0.03590 -0.00002 0.00000 0.01614 0.01600 -0.01990 D113 2.07061 0.00020 0.00000 0.01800 0.01767 2.08828 D114 2.62361 0.00026 0.00000 -0.01934 -0.01899 2.60461 D115 2.10038 0.00003 0.00000 0.01951 0.01937 2.11975 D116 -2.06687 -0.00010 0.00000 0.01544 0.01510 -2.05177 D117 -1.51387 -0.00004 0.00000 -0.02191 -0.02156 -1.53543 D118 -2.03710 -0.00026 0.00000 0.01695 0.01680 -2.02030 Item Value Threshold Converged? Maximum Force 0.014881 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.166081 0.001800 NO RMS Displacement 0.026528 0.001200 NO Predicted change in Energy=-3.944882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697485 -0.765595 0.395860 2 1 0 -1.222221 -1.623019 0.025521 3 6 0 0.686201 -0.773663 0.356706 4 1 0 1.182032 -1.630439 -0.052494 5 6 0 -1.409244 0.362707 0.748787 6 1 0 -0.957655 1.106744 1.367393 7 6 0 1.414100 0.347298 0.677762 8 1 0 0.999269 1.083444 1.330192 9 8 0 2.769047 0.453328 0.706666 10 8 0 -2.758802 0.460791 0.844914 11 6 0 1.141973 0.900145 -2.135021 12 6 0 -1.137794 0.851376 -2.180623 13 8 0 0.023449 0.353643 -2.748682 14 8 0 -2.192431 0.667766 -2.675592 15 8 0 2.234062 0.744122 -2.586624 16 6 0 0.658968 1.635227 -0.946664 17 1 0 1.261115 2.427450 -0.559940 18 6 0 -0.731057 1.605113 -0.971028 19 1 0 -1.385325 2.369872 -0.614459 20 6 0 -3.574576 -0.297723 -0.092556 21 1 0 -3.110610 -0.204923 -1.052447 22 1 0 -3.654047 -1.329739 0.215309 23 1 0 -4.541205 0.175306 -0.075411 24 6 0 3.605844 -0.415987 -0.112464 25 1 0 3.612783 -1.421618 0.283449 26 1 0 3.248709 -0.384690 -1.125369 27 1 0 4.593007 0.009568 -0.050731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071295 0.000000 3 C 1.384263 2.114985 0.000000 4 H 2.116970 2.405530 1.071149 0.000000 5 C 1.379936 2.121603 2.415772 3.365917 0.000000 6 H 2.125375 3.053231 2.694379 3.753200 1.067800 7 C 2.403495 3.355257 1.374578 2.120984 2.824279 8 H 2.677853 3.736592 2.120031 3.051292 2.580393 9 O 3.687712 4.550318 2.442586 2.727091 4.179486 10 O 2.440225 2.715649 3.691920 4.550688 1.356528 11 C 3.544524 4.077218 3.036127 3.277557 3.887660 12 C 3.073554 3.316147 3.522180 4.008733 2.982269 13 O 3.414760 3.626994 3.369495 3.542362 3.779548 14 O 3.704484 3.672195 4.422564 4.852772 3.526020 15 O 4.446169 4.936855 3.655507 3.628652 4.954202 16 C 3.066967 3.885896 2.739027 3.426035 2.961649 17 H 3.865903 4.787068 3.379037 4.090260 3.620324 18 C 2.736743 3.413969 3.070842 3.869420 2.227391 19 H 3.365267 4.047142 3.887955 4.786399 2.426463 20 C 2.955521 2.702577 4.310751 4.939945 2.415096 21 H 2.869689 2.595963 4.089615 4.632362 2.541907 22 H 3.015313 2.456789 4.378009 4.852814 2.861488 23 H 3.985170 3.776218 5.330389 6.001391 3.244010 24 C 4.347328 4.978571 2.978652 2.711707 5.147740 25 H 4.361354 4.846065 2.998348 2.462724 5.349870 26 H 4.246372 4.779876 2.985681 2.640853 5.076178 27 H 5.365597 6.040532 4.005321 3.784756 6.065555 6 7 8 9 10 6 H 0.000000 7 C 2.584099 0.000000 8 H 1.957416 1.067549 0.000000 9 O 3.840810 1.359397 1.979380 0.000000 10 O 1.983525 4.177790 3.840090 5.529583 0.000000 11 C 4.088768 2.879486 3.472991 3.304876 4.928397 12 C 3.561752 3.864792 4.116639 4.874248 3.454576 13 O 4.297883 3.697900 4.257000 4.414485 4.546024 14 O 4.250071 4.935053 5.138681 6.008487 3.571775 15 O 5.094389 3.389103 4.120836 3.349108 6.065016 16 C 2.871868 2.206297 2.367349 2.929645 4.033635 17 H 3.222083 2.425355 2.333991 2.788424 4.690533 18 C 2.401651 2.983673 2.926052 4.048703 2.952773 19 H 2.388751 3.687468 3.335094 4.762071 2.767815 20 C 3.309419 5.088843 4.985167 6.437731 1.455912 21 H 3.494468 4.875609 4.922191 6.172369 2.041303 22 H 3.812385 5.358397 5.359083 6.684078 2.098538 23 H 3.973801 6.005207 5.787684 7.357223 2.026193 24 C 5.033309 2.451694 3.335233 1.458393 6.495693 25 H 5.334458 2.849342 3.768482 2.099149 6.667518 26 H 5.111920 2.674486 3.639392 2.070918 6.378640 27 H 5.833071 3.278752 3.996888 2.024205 7.419898 11 12 13 14 15 11 C 0.000000 12 C 2.280744 0.000000 13 O 1.387926 1.385249 0.000000 14 O 3.385921 1.179392 2.239227 0.000000 15 O 1.192035 3.397904 2.250677 4.428045 0.000000 16 C 1.478456 2.316341 2.300785 3.472125 2.442224 17 H 2.197212 3.296269 3.259307 4.415818 2.808499 18 C 2.315190 1.482118 2.301198 2.433058 3.484736 19 H 3.295367 2.195443 3.256490 2.792285 4.430853 20 C 5.277536 3.408571 4.519410 3.084570 6.406722 21 H 4.525218 2.506103 3.607150 2.058942 5.640913 22 H 5.787766 4.102351 5.014279 3.805741 6.842628 23 H 6.088177 4.058596 5.292849 3.538390 7.248033 24 C 3.448710 5.327813 4.513926 6.431496 3.057630 25 H 4.164670 5.814304 5.022817 6.842657 3.850794 26 H 2.666184 4.677909 3.685456 5.754725 2.106891 27 H 4.128805 6.171480 5.317725 7.305155 3.540472 16 17 18 19 20 16 C 0.000000 17 H 1.067592 0.000000 18 C 1.390565 2.194079 0.000000 19 H 2.197544 2.647628 1.067738 0.000000 20 C 4.731669 5.570361 3.532435 3.490167 0.000000 21 H 4.196077 5.126786 2.990841 3.130177 1.070171 22 H 5.361279 6.235086 4.308668 4.418454 1.079886 23 H 5.471038 6.242904 4.166978 3.881530 1.076301 24 C 3.686115 3.712563 4.861140 5.738011 7.181421 25 H 4.425212 4.588787 5.440933 6.337406 7.284411 26 H 3.289188 3.489752 4.452154 5.415063 6.901556 27 H 4.349957 4.148127 5.633682 6.452076 8.173469 21 22 23 24 25 21 H 0.000000 22 H 1.779815 0.000000 23 H 1.773634 1.771082 0.000000 24 C 6.785195 7.324506 8.168562 0.000000 25 H 6.961966 7.267730 8.316638 1.080781 0.000000 26 H 6.362277 7.094968 7.880277 1.074477 1.786767 27 H 7.771432 8.359332 9.135750 1.076755 1.766581 26 27 26 H 0.000000 27 H 1.765623 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.702813 1.357561 -0.808538 2 1 0 1.218332 1.234590 -1.739555 3 6 0 -0.681194 1.331614 -0.814596 4 1 0 -1.186524 1.178089 -1.746492 5 6 0 1.425391 1.380607 0.366866 6 1 0 0.984493 1.772987 1.256721 7 6 0 -1.398520 1.335893 0.357962 8 1 0 -0.972801 1.757038 1.241738 9 8 0 -2.752398 1.343684 0.480085 10 8 0 2.776401 1.436712 0.475467 11 6 0 -1.148146 -1.522036 0.110988 12 6 0 1.130730 -1.567996 0.030945 13 8 0 -0.038968 -1.968724 -0.593664 14 8 0 2.179566 -2.000291 -0.291593 15 8 0 -2.245318 -1.905583 -0.153683 16 6 0 -0.649408 -0.585952 1.140960 17 1 0 -1.242627 -0.428713 2.014527 18 6 0 0.740104 -0.610563 1.092740 19 1 0 1.402758 -0.483320 1.920244 20 6 0 3.578471 0.739357 -0.519550 21 1 0 3.106467 -0.205684 -0.690944 22 1 0 3.653715 1.319463 -1.427277 23 1 0 4.548409 0.618715 -0.068894 24 6 0 -3.602471 0.801941 -0.573861 25 1 0 -3.612655 1.459986 -1.431160 26 1 0 -3.254327 -0.182699 -0.826409 27 1 0 -4.586121 0.750611 -0.138890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9693790 0.5037063 0.3776513 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1065.2476756959 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.622185720 A.U. after 14 cycles Convg = 0.6722D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004243897 0.000472543 -0.002059630 2 1 -0.000353466 -0.000178684 0.000157933 3 6 0.000572633 -0.000631749 -0.002414357 4 1 0.000279540 -0.000296223 0.000400249 5 6 0.006644069 -0.002899271 0.004317964 6 1 -0.000093956 0.000557306 0.000095905 7 6 0.001260125 0.000342767 0.005106839 8 1 0.000020683 0.000044609 0.000470244 9 8 0.002749027 0.000225338 -0.003580980 10 8 -0.002795581 0.000605660 -0.001852553 11 6 -0.004356482 0.000222308 0.002011786 12 6 0.027179538 0.005632836 0.013069940 13 8 0.002055541 -0.002725719 -0.001695797 14 8 -0.028154412 -0.005558507 -0.014097953 15 8 0.005379561 -0.000278351 -0.003102666 16 6 -0.007096358 0.006855328 -0.004108525 17 1 0.000301351 -0.001202885 0.001953955 18 6 0.007413264 0.006024974 0.000589837 19 1 0.000287517 -0.000599829 0.002527713 20 6 0.001672482 0.001791094 0.004234939 21 1 -0.009925878 -0.004386498 -0.004093760 22 1 -0.000231037 -0.000537338 0.000727536 23 1 -0.000703510 -0.001195995 -0.001257950 24 6 -0.002467555 0.001994398 0.001449118 25 1 -0.000537159 -0.000339823 0.000301751 26 1 0.004943768 -0.003488536 0.000887039 27 1 0.000200190 -0.000449753 -0.000038575 ------------------------------------------------------------------- Cartesian Forces: Max 0.028154412 RMS 0.005700485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026650794 RMS 0.002253548 Search for a saddle point. Step number 17 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05471 -0.00555 -0.00119 0.00164 0.00274 Eigenvalues --- 0.00753 0.00866 0.00915 0.00945 0.01370 Eigenvalues --- 0.01456 0.01741 0.01804 0.01908 0.02160 Eigenvalues --- 0.02302 0.02411 0.02791 0.03107 0.03330 Eigenvalues --- 0.03676 0.03750 0.03873 0.04049 0.04238 Eigenvalues --- 0.04305 0.04633 0.04683 0.04932 0.05039 Eigenvalues --- 0.05256 0.05744 0.06815 0.07722 0.08211 Eigenvalues --- 0.08663 0.09508 0.10306 0.11081 0.11308 Eigenvalues --- 0.11900 0.12575 0.13454 0.14023 0.14417 Eigenvalues --- 0.15512 0.15895 0.16626 0.17022 0.17219 Eigenvalues --- 0.20154 0.22289 0.23927 0.29644 0.29793 Eigenvalues --- 0.33006 0.33718 0.36129 0.36364 0.38814 Eigenvalues --- 0.40023 0.40087 0.40154 0.40315 0.40540 Eigenvalues --- 0.40632 0.40773 0.40936 0.41166 0.41633 Eigenvalues --- 0.44727 0.49252 0.54048 0.57590 0.65133 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 R26 1 0.54960 0.53343 0.16389 -0.16220 0.13516 R28 D18 D79 D82 D8 1 0.11969 -0.11540 -0.11213 0.11064 0.10840 RFO step: Lambda0=5.296100060D-04 Lambda=-9.76678645D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.03105296 RMS(Int)= 0.00135720 Iteration 2 RMS(Cart)= 0.00084811 RMS(Int)= 0.00074774 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00074774 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02445 0.00026 0.00000 0.00037 0.00037 2.02482 R2 2.61588 0.00210 0.00000 -0.00399 -0.00393 2.61195 R3 2.60770 -0.00139 0.00000 0.00303 0.00295 2.61065 R4 2.02418 0.00021 0.00000 0.00057 0.00057 2.02475 R5 2.59758 0.00224 0.00000 0.00971 0.00984 2.60741 R6 2.01785 0.00040 0.00000 0.00029 0.00029 2.01814 R7 2.56347 0.00274 0.00000 0.00976 0.00938 2.57284 R8 4.20916 0.00057 0.00000 -0.08743 -0.08786 4.12130 R9 2.01738 0.00031 0.00000 -0.00046 -0.00046 2.01692 R10 2.56889 0.00119 0.00000 -0.00695 -0.00712 2.56177 R11 4.16930 0.00160 0.00000 -0.03307 -0.03347 4.13582 R12 2.75596 -0.00211 0.00000 -0.00668 -0.00654 2.74942 R13 2.75127 -0.00015 0.00000 0.00323 0.00366 2.75494 R14 2.62280 0.00072 0.00000 0.00262 0.00265 2.62545 R15 2.25262 0.00541 0.00000 -0.01353 -0.01571 2.23691 R16 2.79388 0.00191 0.00000 -0.00719 -0.00816 2.78572 R17 5.03836 0.00160 0.00000 0.08430 0.08514 5.12349 R18 2.61774 0.00318 0.00000 -0.00148 -0.00141 2.61633 R19 2.22873 0.02665 0.00000 0.04019 0.03928 2.26801 R20 2.80080 0.00099 0.00000 0.00926 0.00870 2.80950 R21 4.73585 0.00589 0.00000 0.08234 0.08304 4.81889 R22 3.89084 -0.00114 0.00000 -0.00471 -0.00449 3.88635 R23 3.98145 0.00015 0.00000 0.02223 0.02264 4.00408 R24 2.01746 -0.00001 0.00000 -0.00085 -0.00085 2.01660 R25 2.62779 -0.00113 0.00000 0.00323 0.00312 2.63090 R26 6.21566 0.00336 0.00000 0.15502 0.15546 6.37113 R27 2.01773 0.00024 0.00000 -0.00004 -0.00004 2.01769 R28 5.65187 0.00891 0.00000 0.11870 0.11849 5.77036 R29 2.02233 0.00312 0.00000 0.00019 0.00078 2.02311 R30 2.04069 0.00074 0.00000 0.00260 0.00260 2.04328 R31 2.03391 0.00009 0.00000 0.00031 0.00031 2.03423 R32 2.04238 0.00042 0.00000 0.00110 0.00110 2.04348 R33 2.03047 -0.00040 0.00000 0.00209 0.00273 2.03319 R34 2.03477 0.00000 0.00000 -0.00006 -0.00006 2.03472 A1 2.06595 0.00078 0.00000 0.00793 0.00793 2.07388 A2 2.08310 0.00025 0.00000 0.00285 0.00287 2.08597 A3 2.12654 -0.00101 0.00000 -0.00879 -0.00893 2.11761 A4 2.06937 0.00031 0.00000 0.00407 0.00398 2.07335 A5 2.11526 -0.00033 0.00000 0.00059 0.00065 2.11592 A6 2.09023 0.00005 0.00000 -0.00251 -0.00262 2.08761 A7 2.09412 0.00077 0.00000 -0.00581 -0.00602 2.08810 A8 2.20233 -0.00025 0.00000 0.00206 0.00196 2.20430 A9 1.67252 0.00029 0.00000 0.00246 0.00233 1.67485 A10 1.90637 -0.00014 0.00000 -0.00857 -0.00863 1.89774 A11 1.50062 0.00016 0.00000 0.01758 0.01775 1.51837 A12 1.89367 -0.00116 0.00000 0.00878 0.00860 1.90227 A13 2.09360 0.00006 0.00000 -0.00360 -0.00358 2.09002 A14 2.20978 0.00010 0.00000 0.00132 0.00118 2.21097 A15 1.69394 -0.00090 0.00000 -0.00686 -0.00703 1.68691 A16 1.89709 0.00010 0.00000 -0.00093 -0.00090 1.89619 A17 1.48513 0.00035 0.00000 0.00611 0.00627 1.49139 A18 1.88732 0.00012 0.00000 0.00869 0.00890 1.89622 A19 2.11002 -0.00008 0.00000 0.00626 0.00613 2.11614 A20 2.06478 0.00182 0.00000 0.02461 0.02493 2.08971 A21 2.11681 -0.00053 0.00000 0.00250 0.00161 2.11842 A22 1.86281 -0.00010 0.00000 0.00023 0.00069 1.86349 A23 2.23252 -0.00006 0.00000 -0.03086 -0.03029 2.20223 A24 2.30352 0.00062 0.00000 -0.00263 -0.00224 2.30127 A25 2.11950 -0.00160 0.00000 -0.00517 -0.00532 2.11418 A26 1.86226 -0.00036 0.00000 -0.00332 -0.00332 1.85894 A27 2.33653 0.00117 0.00000 0.01212 0.01217 2.34870 A28 2.30109 0.00197 0.00000 0.00887 0.00892 2.31000 A29 1.93134 -0.00053 0.00000 0.00272 0.00230 1.93364 A30 1.76170 -0.00071 0.00000 -0.03795 -0.03858 1.72312 A31 1.54423 -0.00067 0.00000 0.00321 0.00338 1.54761 A32 1.92025 0.00044 0.00000 -0.00318 -0.00319 1.91707 A33 0.94226 -0.00042 0.00000 -0.01512 -0.01506 0.92720 A34 2.06673 0.00010 0.00000 0.00967 0.00967 2.07639 A35 1.87729 0.00048 0.00000 0.00248 0.00227 1.87956 A36 2.19718 -0.00008 0.00000 0.00762 0.00734 2.20452 A37 1.60211 -0.00030 0.00000 0.00570 0.00530 1.60741 A38 2.45403 0.00024 0.00000 -0.01664 -0.01599 2.43804 A39 1.83685 -0.00037 0.00000 -0.03013 -0.03072 1.80613 A40 1.87854 -0.00044 0.00000 0.00772 0.00781 1.88635 A41 1.52587 -0.00001 0.00000 -0.00221 -0.00196 1.52391 A42 0.97787 0.00128 0.00000 -0.00627 -0.00638 0.97149 A43 1.87511 0.00052 0.00000 -0.00205 -0.00184 1.87327 A44 2.05854 0.00095 0.00000 0.01200 0.01171 2.07025 A45 2.20329 -0.00103 0.00000 0.00333 0.00320 2.20649 A46 2.51305 0.00154 0.00000 0.01513 0.01527 2.52833 A47 1.52582 -0.00046 0.00000 -0.01821 -0.01819 1.50762 A48 1.86445 0.00277 0.00000 -0.00340 -0.00254 1.86191 A49 1.93431 -0.00144 0.00000 0.00402 0.00403 1.93834 A50 1.83796 0.00034 0.00000 0.00169 0.00111 1.83906 A51 1.95033 0.00015 0.00000 0.00172 0.00146 1.95179 A52 1.94501 -0.00175 0.00000 -0.00215 -0.00225 1.94276 A53 1.92770 -0.00002 0.00000 -0.00184 -0.00176 1.92595 A54 2.46805 -0.00547 0.00000 -0.04988 -0.05077 2.41729 A55 0.93992 0.00526 0.00000 -0.00846 -0.00893 0.93099 A56 2.78529 0.00035 0.00000 -0.02007 -0.02278 2.76251 A57 1.95303 -0.00459 0.00000 -0.03850 -0.03938 1.91365 A58 1.93111 -0.00059 0.00000 -0.00811 -0.00880 1.92230 A59 1.89801 0.00122 0.00000 0.02014 0.02145 1.91946 A60 1.83201 -0.00023 0.00000 -0.00568 -0.00585 1.82617 A61 1.95472 -0.00014 0.00000 -0.00316 -0.00301 1.95172 A62 1.91862 0.00013 0.00000 0.00263 0.00272 1.92134 A63 1.92544 -0.00039 0.00000 -0.00585 -0.00658 1.91886 A64 2.25707 -0.00094 0.00000 -0.06848 -0.06950 2.18758 A65 0.83589 0.00117 0.00000 -0.03511 -0.03583 0.80006 A66 2.54899 -0.00005 0.00000 -0.07257 -0.07432 2.47467 A67 1.80120 -0.00097 0.00000 -0.05100 -0.05185 1.74935 D1 0.01255 0.00002 0.00000 0.00542 0.00533 0.01788 D2 3.01551 0.00030 0.00000 0.02297 0.02295 3.03846 D3 -2.99599 -0.00013 0.00000 -0.01225 -0.01232 -3.00832 D4 0.00697 0.00014 0.00000 0.00531 0.00529 0.01226 D5 2.83664 0.00019 0.00000 -0.03530 -0.03524 2.80140 D6 0.16167 -0.00082 0.00000 0.00090 0.00065 0.16232 D7 -1.89822 0.00060 0.00000 -0.01405 -0.01397 -1.91219 D8 -0.43927 0.00038 0.00000 -0.01711 -0.01710 -0.45637 D9 -3.11425 -0.00062 0.00000 0.01909 0.01879 -3.09545 D10 1.10905 0.00080 0.00000 0.00414 0.00417 1.11322 D11 0.44692 -0.00032 0.00000 0.00674 0.00678 0.45369 D12 3.11297 0.00040 0.00000 -0.00231 -0.00241 3.11055 D13 -1.09570 -0.00021 0.00000 0.00397 0.00391 -1.09178 D14 -2.83494 -0.00002 0.00000 0.02502 0.02505 -2.80989 D15 -0.16889 0.00070 0.00000 0.01597 0.01586 -0.15303 D16 1.90564 0.00008 0.00000 0.02226 0.02219 1.92782 D17 -0.61216 0.00128 0.00000 0.02073 0.02085 -0.59131 D18 2.95483 0.00015 0.00000 0.05345 0.05331 3.00814 D19 1.34564 0.00045 0.00000 0.03367 0.03348 1.37912 D20 1.01098 -0.00136 0.00000 -0.02954 -0.02948 0.98149 D21 -0.98500 -0.00159 0.00000 -0.01639 -0.01638 -1.00138 D22 3.07556 -0.00041 0.00000 -0.02056 -0.02055 3.05501 D23 1.52875 0.00018 0.00000 -0.00028 -0.00003 1.52872 D24 3.10125 -0.00058 0.00000 -0.03408 -0.03407 3.06717 D25 1.10527 -0.00081 0.00000 -0.02093 -0.02097 1.08430 D26 -1.11736 0.00037 0.00000 -0.02510 -0.02514 -1.14249 D27 -2.66417 0.00096 0.00000 -0.00481 -0.00462 -2.66879 D28 -1.28056 -0.00073 0.00000 -0.03697 -0.03676 -1.31732 D29 3.00664 -0.00096 0.00000 -0.02382 -0.02366 2.98298 D30 0.78402 0.00023 0.00000 -0.02800 -0.02783 0.75619 D31 -0.76279 0.00081 0.00000 -0.00771 -0.00731 -0.77010 D32 0.45189 -0.00142 0.00000 -0.04998 -0.04962 0.40227 D33 -3.12178 -0.00078 0.00000 -0.05889 -0.05867 3.10273 D34 -1.53521 -0.00032 0.00000 -0.04945 -0.04896 -1.58416 D35 -1.09825 -0.00016 0.00000 0.00987 0.01013 -1.08811 D36 3.11384 -0.00006 0.00000 0.00219 0.00227 3.11611 D37 0.88133 0.00021 0.00000 -0.00676 -0.00644 0.87489 D38 -1.54048 0.00008 0.00000 0.00795 0.00742 -1.53307 D39 3.09706 -0.00027 0.00000 0.01272 0.01298 3.11004 D40 1.02597 -0.00018 0.00000 0.00505 0.00511 1.03108 D41 -1.20654 0.00009 0.00000 -0.00390 -0.00360 -1.21014 D42 2.65483 -0.00003 0.00000 0.01081 0.01026 2.66509 D43 1.21066 -0.00049 0.00000 0.01163 0.01171 1.22236 D44 -0.86044 -0.00040 0.00000 0.00395 0.00384 -0.85660 D45 -3.09295 -0.00013 0.00000 -0.00500 -0.00487 -3.09782 D46 0.76842 -0.00025 0.00000 0.00971 0.00899 0.77741 D47 -1.26804 0.00021 0.00000 0.01588 0.01641 -1.25163 D48 0.88580 0.00048 0.00000 0.02021 0.02131 0.90711 D49 2.94626 0.00049 0.00000 0.02016 0.02093 2.96718 D50 -0.73383 -0.00078 0.00000 0.02252 0.02263 -0.71120 D51 1.39457 0.00032 0.00000 0.02484 0.02518 1.41975 D52 -2.80380 -0.00026 0.00000 0.02577 0.02588 -2.77792 D53 -2.96485 -0.00006 0.00000 -0.00914 -0.00981 -2.97466 D54 0.16662 -0.00015 0.00000 -0.00065 -0.00094 0.16568 D55 2.24957 0.00022 0.00000 0.03157 0.03222 2.28179 D56 1.91454 0.00034 0.00000 -0.01732 -0.01694 1.89760 D57 -2.72399 -0.00081 0.00000 -0.03247 -0.03259 -2.75658 D58 -0.09735 -0.00001 0.00000 0.00206 0.00239 -0.09496 D59 -1.23869 0.00023 0.00000 -0.00751 -0.00673 -1.24542 D60 0.40596 -0.00092 0.00000 -0.02265 -0.02238 0.38358 D61 3.03260 -0.00012 0.00000 0.01187 0.01259 3.04520 D62 -2.05448 -0.00011 0.00000 -0.00531 -0.00336 -2.05784 D63 2.94846 0.00028 0.00000 0.01382 0.01412 2.96258 D64 -0.16800 0.00014 0.00000 -0.00018 -0.00001 -0.16802 D65 -2.12822 -0.00244 0.00000 -0.03310 -0.03301 -2.16124 D66 -1.89673 0.00036 0.00000 0.00765 0.00756 -1.88917 D67 0.10164 -0.00008 0.00000 0.00139 0.00151 0.10314 D68 2.72365 0.00028 0.00000 0.02320 0.02357 2.74723 D69 1.27364 0.00028 0.00000 -0.00806 -0.00849 1.26515 D70 -3.01117 -0.00016 0.00000 -0.01432 -0.01455 -3.02572 D71 -0.38916 0.00019 0.00000 0.00748 0.00752 -0.38164 D72 1.93076 -0.00139 0.00000 0.00678 0.00629 1.93705 D73 0.06378 -0.00001 0.00000 0.01019 0.01003 0.07381 D74 -1.90656 0.00037 0.00000 0.04220 0.04257 -1.86400 D75 1.81001 -0.00084 0.00000 0.01496 0.01519 1.82520 D76 -0.91267 -0.00082 0.00000 0.01849 0.01867 -0.89400 D77 1.96786 -0.00039 0.00000 -0.03407 -0.03487 1.93298 D78 -0.00248 -0.00001 0.00000 -0.00205 -0.00233 -0.00482 D79 -2.56910 -0.00122 0.00000 -0.02930 -0.02970 -2.59880 D80 0.99141 -0.00120 0.00000 -0.02577 -0.02623 0.96518 D81 -1.73785 0.00057 0.00000 0.00435 0.00410 -1.73375 D82 2.57500 0.00095 0.00000 0.03637 0.03664 2.61164 D83 0.00838 -0.00026 0.00000 0.00912 0.00927 0.01765 D84 -2.71429 -0.00024 0.00000 0.01265 0.01274 -2.70155 D85 1.06141 -0.00024 0.00000 -0.01223 -0.01218 1.04923 D86 -0.90893 0.00014 0.00000 0.01978 0.02036 -0.88857 D87 2.80764 -0.00107 0.00000 -0.00746 -0.00701 2.80063 D88 0.08496 -0.00105 0.00000 -0.00393 -0.00354 0.08142 D89 2.99869 0.00039 0.00000 -0.00548 -0.00730 2.99139 D90 -0.50142 0.00013 0.00000 -0.00475 -0.00367 -0.50509 D91 -1.76936 -0.00026 0.00000 -0.00676 -0.00816 -1.77751 D92 1.01372 -0.00051 0.00000 -0.00603 -0.00453 1.00919 D93 1.64780 0.00040 0.00000 0.00489 0.00322 1.65102 D94 -1.85231 0.00015 0.00000 0.00562 0.00685 -1.84546 D95 -2.90671 0.00045 0.00000 0.05324 0.05490 -2.85181 D96 0.52844 -0.00020 0.00000 0.03084 0.03062 0.55907 D97 -1.64666 -0.00010 0.00000 0.04129 0.04245 -1.60421 D98 1.78850 -0.00075 0.00000 0.01889 0.01817 1.80667 D99 1.82956 0.00019 0.00000 0.04348 0.04468 1.87424 D100 -1.01847 -0.00046 0.00000 0.02108 0.02040 -0.99807 D101 0.00421 0.00158 0.00000 -0.01731 -0.01613 -0.01192 D102 -0.79272 -0.00221 0.00000 0.09787 0.09711 -0.69562 D103 -0.05865 0.00016 0.00000 -0.02321 -0.02228 -0.08093 D104 -2.11407 0.00145 0.00000 -0.02107 -0.02030 -2.13436 D105 -2.91100 -0.00234 0.00000 0.09411 0.09293 -2.81807 D106 -2.17693 0.00003 0.00000 -0.02696 -0.02645 -2.20338 D107 2.00302 0.00267 0.00000 -0.01834 -0.01740 1.98562 D108 1.20608 -0.00112 0.00000 0.09685 0.09583 1.30192 D109 1.94016 0.00124 0.00000 -0.02423 -0.02355 1.91661 D110 -0.05137 -0.00045 0.00000 -0.01183 -0.01377 -0.06514 D111 0.46497 0.00045 0.00000 -0.08235 -0.07897 0.38600 D112 -0.01990 -0.00042 0.00000 -0.00783 -0.00890 -0.02880 D113 2.08828 -0.00044 0.00000 -0.01015 -0.01192 2.07636 D114 2.60461 0.00046 0.00000 -0.08067 -0.07712 2.52750 D115 2.11975 -0.00041 0.00000 -0.00615 -0.00705 2.11270 D116 -2.05177 -0.00065 0.00000 -0.01319 -0.01521 -2.06698 D117 -1.53543 0.00025 0.00000 -0.08371 -0.08041 -1.61584 D118 -2.02030 -0.00062 0.00000 -0.00919 -0.01034 -2.03064 Item Value Threshold Converged? Maximum Force 0.026651 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.139071 0.001800 NO RMS Displacement 0.031285 0.001200 NO Predicted change in Energy=-3.794725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688491 -0.758925 0.333161 2 1 0 -1.216921 -1.614803 -0.036065 3 6 0 0.693206 -0.761996 0.296683 4 1 0 1.196698 -1.613403 -0.115156 5 6 0 -1.394725 0.368292 0.706196 6 1 0 -0.938867 1.088104 1.350085 7 6 0 1.420602 0.357369 0.645571 8 1 0 1.002238 1.072263 1.318656 9 8 0 2.771350 0.466347 0.682205 10 8 0 -2.747199 0.469126 0.825778 11 6 0 1.149914 0.907085 -2.105175 12 6 0 -1.131053 0.823555 -2.157708 13 8 0 0.039365 0.331615 -2.709946 14 8 0 -2.197578 0.594173 -2.658047 15 8 0 2.239377 0.750255 -2.540685 16 6 0 0.656191 1.660261 -0.938109 17 1 0 1.254150 2.450580 -0.542345 18 6 0 -0.734967 1.610776 -0.960320 19 1 0 -1.401890 2.362092 -0.598714 20 6 0 -3.610854 -0.288613 -0.071583 21 1 0 -3.167019 -0.233732 -1.044285 22 1 0 -3.718628 -1.310784 0.264084 23 1 0 -4.561440 0.215891 -0.046253 24 6 0 3.621337 -0.417936 -0.100347 25 1 0 3.610739 -1.413720 0.321139 26 1 0 3.305925 -0.415598 -1.128993 27 1 0 4.606646 0.008232 -0.017374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071491 0.000000 3 C 1.382182 2.118156 0.000000 4 H 2.117796 2.414914 1.071452 0.000000 5 C 1.381499 2.124908 2.409296 3.364106 0.000000 6 H 2.123284 3.050317 2.682571 3.742420 1.067955 7 C 2.406654 3.363125 1.379785 2.124331 2.816000 8 H 2.680115 3.739018 2.122366 3.050645 2.572181 9 O 3.686953 4.555589 2.444614 2.727760 4.167297 10 O 2.447255 2.725304 3.692152 4.558136 1.361490 11 C 3.478621 4.030266 2.960293 3.211732 3.830051 12 C 2.984045 3.233316 3.444695 3.940711 2.911826 13 O 3.313540 3.537858 3.265472 3.443175 3.705129 14 O 3.613245 3.565958 4.350431 4.781297 3.466082 15 O 4.371387 4.879817 3.567660 3.543621 4.888233 16 C 3.045777 3.879211 2.719083 3.418520 2.929023 17 H 3.852439 4.784334 3.367383 4.086778 3.593232 18 C 2.700136 3.389822 3.041345 3.852397 2.180899 19 H 3.334377 4.020756 3.866663 4.773997 2.382871 20 C 2.987510 2.736962 4.345647 4.986936 2.438789 21 H 2.883797 2.593598 4.120509 4.669989 2.562741 22 H 3.080754 2.537924 4.445954 4.939213 2.900911 23 H 4.011727 3.812788 5.355854 6.042120 3.258449 24 C 4.344977 4.984513 2.974889 2.703376 5.140968 25 H 4.348826 4.845031 2.989539 2.461264 5.327148 26 H 4.267450 4.805072 2.996472 2.628962 5.106712 27 H 5.361892 6.045537 4.000862 3.777170 6.055547 6 7 8 9 10 6 H 0.000000 7 C 2.568541 0.000000 8 H 1.941424 1.067308 0.000000 9 O 3.820779 1.355632 1.975338 0.000000 10 O 1.981943 4.173192 3.829489 5.520417 0.000000 11 C 4.041608 2.818166 3.430992 3.254656 4.895895 12 C 3.523001 3.819246 4.086305 4.839571 3.411559 13 O 4.244180 3.628770 4.207768 4.357589 4.503908 14 O 4.230065 4.905221 5.126554 5.988645 3.529129 15 O 5.035222 3.313152 4.065551 3.278813 6.023126 16 C 2.847351 2.188583 2.357642 2.919716 4.014121 17 H 3.201087 2.412547 2.329494 2.781834 4.669980 18 C 2.377548 2.965871 2.915751 4.037556 2.922771 19 H 2.373869 3.678807 3.334635 4.759257 2.724399 20 C 3.325057 5.123197 5.006532 6.470756 1.457849 21 H 3.527736 4.924559 4.967073 6.223753 2.041419 22 H 3.828986 5.416636 5.392366 6.741871 2.104103 23 H 3.979140 6.023575 5.792311 7.373139 2.028801 24 C 5.016709 2.449639 3.330757 1.454931 6.496372 25 H 5.293086 2.835262 3.738907 2.090357 6.650049 26 H 5.140545 2.702036 3.675825 2.084235 6.422163 27 H 5.812812 3.272961 3.988596 2.016828 7.416359 11 12 13 14 15 11 C 0.000000 12 C 2.283100 0.000000 13 O 1.389329 1.384503 0.000000 14 O 3.407241 1.200180 2.252897 0.000000 15 O 1.183720 3.392910 2.245877 4.441250 0.000000 16 C 1.474137 2.319857 2.298952 3.498390 2.429575 17 H 2.199017 3.308443 3.265609 4.453860 2.802702 18 C 2.314876 1.486721 2.301529 2.460690 3.476316 19 H 3.301239 2.207014 3.264560 2.828341 4.430360 20 C 5.313201 3.426113 4.546398 3.076760 6.434354 21 H 4.589430 2.550044 3.657176 2.056567 5.695310 22 H 5.851071 4.137151 5.066047 3.805430 6.900176 23 H 6.110358 4.073703 5.317523 3.542937 7.263528 24 C 3.447165 5.325339 4.494704 6.436301 3.038047 25 H 4.162786 5.799540 4.998838 6.829621 3.841022 26 H 2.711236 4.720225 3.705152 5.800533 2.118870 27 H 4.137130 6.177942 5.311740 7.322155 3.538596 16 17 18 19 20 16 C 0.000000 17 H 1.067140 0.000000 18 C 1.392215 2.199217 0.000000 19 H 2.200785 2.658111 1.067717 0.000000 20 C 4.770393 5.602951 3.559250 3.490505 0.000000 21 H 4.267953 5.196557 3.053546 3.170570 1.070584 22 H 5.423229 6.287026 4.351656 4.427381 1.081259 23 H 5.486829 6.249882 4.174101 3.859293 1.076466 24 C 3.716563 3.745307 4.881866 5.762789 7.233405 25 H 4.445719 4.607812 5.447465 6.342660 7.319256 26 H 3.371456 3.573361 4.523654 5.491837 6.998291 27 H 4.379846 4.180896 5.655981 6.479284 8.223039 21 22 23 24 25 21 H 0.000000 22 H 1.782173 0.000000 23 H 1.772749 1.771264 0.000000 24 C 6.856146 7.403045 8.207467 0.000000 25 H 7.013897 7.330312 8.341170 1.081364 0.000000 26 H 6.476052 7.217088 7.966589 1.075920 1.786628 27 H 7.844932 8.433814 9.170483 1.076725 1.768719 26 27 26 H 0.000000 27 H 1.762727 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.699226 1.290477 -0.822571 2 1 0 1.221493 1.162612 -1.749384 3 6 0 -0.682730 1.265966 -0.827517 4 1 0 -1.192682 1.103169 -1.755663 5 6 0 1.412573 1.339930 0.359474 6 1 0 0.964682 1.768493 1.229104 7 6 0 -1.403183 1.304438 0.348609 8 1 0 -0.976661 1.756252 1.216416 9 8 0 -2.753180 1.319809 0.471125 10 8 0 2.766350 1.418231 0.481167 11 6 0 -1.153520 -1.494346 0.132884 12 6 0 1.126616 -1.538485 0.025272 13 8 0 -0.050123 -1.928897 -0.590936 14 8 0 2.188099 -1.965731 -0.336870 15 8 0 -2.247135 -1.863532 -0.129605 16 6 0 -0.647379 -0.577833 1.170624 17 1 0 -1.239184 -0.406206 2.041886 18 6 0 0.743360 -0.595685 1.109054 19 1 0 1.415959 -0.455351 1.926328 20 6 0 3.619768 0.753004 -0.495805 21 1 0 3.168022 -0.195158 -0.703328 22 1 0 3.726690 1.351700 -1.389815 23 1 0 4.572328 0.634295 -0.008654 24 6 0 -3.612828 0.811445 -0.586890 25 1 0 -3.602266 1.486319 -1.431747 26 1 0 -3.306012 -0.181747 -0.864444 27 1 0 -4.595881 0.783106 -0.148552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9998256 0.4999465 0.3810964 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1068.6369924423 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.624200031 A.U. after 14 cycles Convg = 0.6653D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219237 -0.002808798 0.000034333 2 1 -0.000019826 0.000194110 -0.000681589 3 6 -0.000202230 -0.002921263 -0.000191396 4 1 -0.000211874 0.000044463 -0.000205093 5 6 0.001331887 -0.000506116 0.003259080 6 1 -0.000290101 0.000598875 0.000122538 7 6 -0.004230584 0.001324596 0.003506472 8 1 -0.000102047 -0.000042808 0.000935200 9 8 0.002928036 0.001176788 -0.004622438 10 8 -0.001057092 0.000881989 -0.000428282 11 6 -0.016172592 0.004370345 0.007109140 12 6 -0.002470213 -0.000031403 -0.002219049 13 8 -0.001762900 -0.002058623 -0.001089984 14 8 0.006567677 0.001998554 0.003113684 15 8 0.020307200 -0.002569983 -0.010028975 16 6 -0.004491063 0.003779459 -0.001161872 17 1 -0.000236529 0.000106096 0.000347005 18 6 0.000716583 0.002821708 0.000344134 19 1 0.000519349 0.000635078 0.000133296 20 6 0.004907063 0.001398714 0.002720748 21 1 -0.009997149 -0.004358281 -0.004237767 22 1 0.000597041 0.000479684 0.000980517 23 1 -0.000485023 -0.000898997 -0.000764746 24 6 0.000295734 0.000009150 0.000551801 25 1 0.000305343 -0.000294369 -0.000288638 26 1 0.002845774 -0.002213750 0.002680041 27 1 0.000626773 -0.001115217 0.000081839 ------------------------------------------------------------------- Cartesian Forces: Max 0.020307200 RMS 0.003951717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018565147 RMS 0.001598795 Search for a saddle point. Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05440 -0.01015 -0.00201 0.00270 0.00522 Eigenvalues --- 0.00829 0.00866 0.00915 0.00960 0.01370 Eigenvalues --- 0.01454 0.01753 0.01806 0.01929 0.02222 Eigenvalues --- 0.02408 0.02562 0.02790 0.03113 0.03241 Eigenvalues --- 0.03662 0.03751 0.03909 0.04016 0.04274 Eigenvalues --- 0.04379 0.04621 0.04678 0.04904 0.05029 Eigenvalues --- 0.05247 0.05721 0.06834 0.07732 0.08237 Eigenvalues --- 0.08641 0.09453 0.10303 0.11050 0.11303 Eigenvalues --- 0.11872 0.12571 0.13442 0.13952 0.14425 Eigenvalues --- 0.15472 0.15843 0.16625 0.16973 0.17134 Eigenvalues --- 0.20065 0.22246 0.23911 0.29639 0.29739 Eigenvalues --- 0.32928 0.33625 0.36045 0.36297 0.38763 Eigenvalues --- 0.40022 0.40087 0.40154 0.40314 0.40541 Eigenvalues --- 0.40630 0.40773 0.40931 0.41162 0.41611 Eigenvalues --- 0.44747 0.49191 0.54062 0.58686 0.65608 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.54669 0.53153 -0.16372 0.16277 0.14264 R28 D79 D18 D82 D84 1 0.11956 -0.11466 -0.11392 0.11336 0.10939 RFO step: Lambda0=2.222933426D-04 Lambda=-1.36725494D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02206688 RMS(Int)= 0.00315923 Iteration 2 RMS(Cart)= 0.00161202 RMS(Int)= 0.00183723 Iteration 3 RMS(Cart)= 0.00002883 RMS(Int)= 0.00183690 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00183690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02482 0.00009 0.00000 -0.00025 -0.00025 2.02458 R2 2.61195 -0.00028 0.00000 -0.00332 -0.00328 2.60866 R3 2.61065 0.00197 0.00000 0.00598 0.00595 2.61661 R4 2.02475 -0.00006 0.00000 -0.00052 -0.00052 2.02423 R5 2.60741 0.00258 0.00000 0.01142 0.01150 2.61891 R6 2.01814 0.00035 0.00000 0.00063 0.00063 2.01877 R7 2.57284 0.00095 0.00000 0.00043 -0.00136 2.57149 R8 4.12130 0.00257 0.00000 0.01136 0.00946 4.13076 R9 2.01692 0.00060 0.00000 0.00200 0.00200 2.01892 R10 2.56177 0.00339 0.00000 0.01830 0.01831 2.58009 R11 4.13582 0.00074 0.00000 -0.03667 -0.03698 4.09885 R12 2.74942 -0.00005 0.00000 0.00615 0.00636 2.75578 R13 2.75494 0.00025 0.00000 -0.00482 -0.00525 2.74969 R14 2.62545 0.00218 0.00000 0.00152 0.00189 2.62734 R15 2.23691 0.01857 0.00000 0.02096 0.02124 2.25814 R16 2.78572 0.00172 0.00000 0.01696 0.01681 2.80252 R17 5.12349 0.00349 0.00000 0.04747 0.04732 5.17081 R18 2.61633 0.00053 0.00000 0.00457 0.00469 2.62103 R19 2.26801 -0.00398 0.00000 -0.03948 -0.04744 2.22057 R20 2.80950 0.00080 0.00000 -0.00795 -0.01191 2.79758 R21 4.81889 0.00098 0.00000 0.10015 0.10271 4.92159 R22 3.88635 0.00082 0.00000 0.05747 0.05864 3.94499 R23 4.00408 -0.00075 0.00000 0.02520 0.02557 4.02965 R24 2.01660 0.00007 0.00000 -0.00003 -0.00003 2.01657 R25 2.63090 0.00014 0.00000 0.00227 0.00192 2.63283 R26 6.37113 0.00446 0.00000 0.03409 0.03383 6.40496 R27 2.01769 0.00017 0.00000 0.00022 0.00022 2.01792 R28 5.77036 0.00183 0.00000 0.17872 0.18230 5.95267 R29 2.02311 0.00080 0.00000 0.00893 0.01110 2.03421 R30 2.04328 -0.00021 0.00000 -0.00095 -0.00095 2.04234 R31 2.03423 -0.00001 0.00000 0.00036 0.00036 2.03458 R32 2.04348 0.00016 0.00000 0.00026 0.00026 2.04374 R33 2.03319 -0.00052 0.00000 -0.00524 -0.00508 2.02811 R34 2.03472 0.00014 0.00000 0.00027 0.00027 2.03498 A1 2.07388 0.00035 0.00000 0.00572 0.00580 2.07968 A2 2.08597 0.00041 0.00000 0.00354 0.00361 2.08958 A3 2.11761 -0.00082 0.00000 -0.00831 -0.00850 2.10911 A4 2.07335 0.00019 0.00000 0.00461 0.00461 2.07795 A5 2.11592 -0.00079 0.00000 -0.00301 -0.00309 2.11283 A6 2.08761 0.00055 0.00000 -0.00079 -0.00076 2.08686 A7 2.08810 0.00064 0.00000 0.00259 0.00245 2.09055 A8 2.20430 -0.00054 0.00000 -0.00117 -0.00093 2.20336 A9 1.67485 0.00088 0.00000 0.01063 0.01073 1.68558 A10 1.89774 0.00002 0.00000 -0.00342 -0.00341 1.89433 A11 1.51837 -0.00039 0.00000 -0.00489 -0.00440 1.51397 A12 1.90227 -0.00071 0.00000 -0.00273 -0.00356 1.89871 A13 2.09002 0.00019 0.00000 -0.00342 -0.00372 2.08630 A14 2.21097 -0.00083 0.00000 -0.00864 -0.00865 2.20232 A15 1.68691 0.00131 0.00000 0.01443 0.01406 1.70097 A16 1.89619 0.00056 0.00000 0.00057 0.00058 1.89677 A17 1.49139 0.00011 0.00000 0.01901 0.01905 1.51045 A18 1.89622 -0.00116 0.00000 -0.00587 -0.00567 1.89055 A19 2.11614 0.00067 0.00000 0.00930 0.00924 2.12538 A20 2.08971 -0.00035 0.00000 0.00396 0.00431 2.09402 A21 2.11842 -0.00185 0.00000 -0.00589 -0.00553 2.11289 A22 1.86349 -0.00064 0.00000 -0.00243 -0.00264 1.86085 A23 2.20223 0.00059 0.00000 0.01985 0.01970 2.22193 A24 2.30127 0.00248 0.00000 0.00833 0.00817 2.30945 A25 2.11418 0.00071 0.00000 0.00323 0.00073 2.11491 A26 1.85894 0.00028 0.00000 0.00577 0.00711 1.86605 A27 2.34870 -0.00079 0.00000 -0.05435 -0.05337 2.29533 A28 2.31000 -0.00099 0.00000 -0.00896 -0.00780 2.30221 A29 1.93364 -0.00011 0.00000 -0.00257 -0.00369 1.92996 A30 1.72312 0.00006 0.00000 -0.00411 -0.00444 1.71868 A31 1.54761 0.00026 0.00000 0.00307 0.00318 1.55079 A32 1.91707 -0.00053 0.00000 -0.00213 -0.00195 1.91512 A33 0.92720 0.00044 0.00000 -0.00314 -0.00319 0.92400 A34 2.07639 0.00014 0.00000 0.00283 0.00296 2.07935 A35 1.87956 0.00030 0.00000 -0.00193 -0.00207 1.87749 A36 2.20452 -0.00032 0.00000 0.00068 0.00069 2.20521 A37 1.60741 -0.00015 0.00000 -0.01170 -0.01162 1.59579 A38 2.43804 0.00042 0.00000 0.00991 0.00987 2.44790 A39 1.80613 0.00000 0.00000 -0.02112 -0.02190 1.78424 A40 1.88635 -0.00016 0.00000 0.00014 -0.00024 1.88612 A41 1.52391 0.00028 0.00000 0.01331 0.01352 1.53743 A42 0.97149 0.00000 0.00000 -0.01141 -0.01001 0.96148 A43 1.87327 0.00014 0.00000 0.00050 0.00072 1.87399 A44 2.07025 0.00014 0.00000 0.00654 0.00695 2.07719 A45 2.20649 -0.00036 0.00000 -0.00402 -0.00419 2.20230 A46 2.52833 -0.00032 0.00000 -0.02821 -0.02658 2.50175 A47 1.50762 0.00066 0.00000 0.03275 0.03155 1.53917 A48 1.86191 0.00061 0.00000 0.03611 0.04072 1.90262 A49 1.93834 -0.00091 0.00000 -0.01431 -0.01599 1.92235 A50 1.83906 0.00044 0.00000 -0.00131 -0.00266 1.83641 A51 1.95179 0.00076 0.00000 -0.00618 -0.00653 1.94526 A52 1.94276 -0.00084 0.00000 -0.01090 -0.01270 1.93007 A53 1.92595 -0.00008 0.00000 -0.00224 -0.00193 1.92402 A54 2.41729 -0.00052 0.00000 -0.08275 -0.08880 2.32849 A55 0.93099 -0.00136 0.00000 -0.04908 -0.05145 0.87954 A56 2.76251 -0.00203 0.00000 -0.11052 -0.11487 2.64765 A57 1.91365 -0.00055 0.00000 -0.06391 -0.06855 1.84510 A58 1.92230 -0.00034 0.00000 0.00758 0.00765 1.92995 A59 1.91946 0.00063 0.00000 -0.01178 -0.01177 1.90769 A60 1.82617 0.00060 0.00000 0.00423 0.00415 1.83032 A61 1.95172 0.00018 0.00000 -0.00067 -0.00081 1.95090 A62 1.92134 -0.00033 0.00000 -0.00351 -0.00352 1.91782 A63 1.91886 -0.00072 0.00000 0.00442 0.00459 1.92345 A64 2.18758 -0.00107 0.00000 -0.00407 -0.00410 2.18347 A65 0.80006 0.00429 0.00000 0.00469 0.00472 0.80478 A66 2.47467 0.00266 0.00000 0.00600 0.00588 2.48055 A67 1.74935 -0.00099 0.00000 -0.00528 -0.00527 1.74408 D1 0.01788 -0.00026 0.00000 -0.01041 -0.01030 0.00758 D2 3.03846 -0.00071 0.00000 -0.00275 -0.00280 3.03566 D3 -3.00832 0.00031 0.00000 -0.02023 -0.02006 -3.02837 D4 0.01226 -0.00013 0.00000 -0.01256 -0.01255 -0.00029 D5 2.80140 0.00017 0.00000 -0.01774 -0.01784 2.78356 D6 0.16232 -0.00016 0.00000 -0.01183 -0.01219 0.15013 D7 -1.91219 0.00030 0.00000 -0.01707 -0.01654 -1.92873 D8 -0.45637 -0.00041 0.00000 -0.00772 -0.00790 -0.46427 D9 -3.09545 -0.00074 0.00000 -0.00181 -0.00225 -3.09770 D10 1.11322 -0.00029 0.00000 -0.00705 -0.00660 1.10662 D11 0.45369 0.00066 0.00000 0.03122 0.03128 0.48497 D12 3.11055 0.00060 0.00000 0.00088 0.00135 3.11191 D13 -1.09178 -0.00023 0.00000 0.00139 0.00170 -1.09009 D14 -2.80989 0.00019 0.00000 0.03932 0.03919 -2.77070 D15 -0.15303 0.00013 0.00000 0.00897 0.00926 -0.14376 D16 1.92782 -0.00070 0.00000 0.00948 0.00961 1.93743 D17 -0.59131 0.00037 0.00000 0.03736 0.03674 -0.55457 D18 3.00814 -0.00010 0.00000 0.04136 0.04054 3.04868 D19 1.37912 0.00058 0.00000 0.04905 0.04795 1.42707 D20 0.98149 -0.00043 0.00000 0.00996 0.00951 0.99101 D21 -1.00138 -0.00053 0.00000 0.01908 0.01873 -0.98265 D22 3.05501 -0.00021 0.00000 0.01835 0.01811 3.07313 D23 1.52872 -0.00082 0.00000 -0.01243 -0.01110 1.51761 D24 3.06717 0.00018 0.00000 0.01211 0.01155 3.07872 D25 1.08430 0.00008 0.00000 0.02123 0.02077 1.10507 D26 -1.14249 0.00040 0.00000 0.02050 0.02015 -1.12234 D27 -2.66879 -0.00021 0.00000 -0.01028 -0.00907 -2.67785 D28 -1.31732 0.00002 0.00000 0.00663 0.00622 -1.31110 D29 2.98298 -0.00008 0.00000 0.01576 0.01544 2.99842 D30 0.75619 0.00024 0.00000 0.01503 0.01482 0.77102 D31 -0.77010 -0.00037 0.00000 -0.01575 -0.01439 -0.78450 D32 0.40227 -0.00047 0.00000 -0.01555 -0.01583 0.38644 D33 3.10273 -0.00056 0.00000 -0.04377 -0.04378 3.05895 D34 -1.58416 -0.00065 0.00000 -0.02450 -0.02440 -1.60857 D35 -1.08811 0.00026 0.00000 0.02572 0.02594 -1.06217 D36 3.11611 0.00008 0.00000 0.02259 0.02270 3.13881 D37 0.87489 0.00045 0.00000 0.02104 0.02104 0.89593 D38 -1.53307 -0.00034 0.00000 0.00586 0.00594 -1.52713 D39 3.11004 0.00009 0.00000 0.02784 0.02788 3.13792 D40 1.03108 -0.00009 0.00000 0.02472 0.02464 1.05572 D41 -1.21014 0.00028 0.00000 0.02316 0.02299 -1.18716 D42 2.66509 -0.00050 0.00000 0.00799 0.00788 2.67297 D43 1.22236 -0.00050 0.00000 0.02114 0.02121 1.24357 D44 -0.85660 -0.00068 0.00000 0.01802 0.01797 -0.83863 D45 -3.09782 -0.00031 0.00000 0.01646 0.01632 -3.08151 D46 0.77741 -0.00110 0.00000 0.00129 0.00121 0.77862 D47 -1.25163 0.00120 0.00000 0.00191 0.00172 -1.24991 D48 0.90711 0.00163 0.00000 -0.00182 -0.00218 0.90494 D49 2.96718 0.00142 0.00000 -0.00007 -0.00030 2.96688 D50 -0.71120 -0.00048 0.00000 -0.01922 -0.02095 -0.73215 D51 1.41975 0.00030 0.00000 -0.01211 -0.01249 1.40726 D52 -2.77792 -0.00002 0.00000 -0.02322 -0.02468 -2.80261 D53 -2.97466 0.00015 0.00000 -0.00428 -0.00499 -2.97966 D54 0.16568 0.00004 0.00000 0.00007 -0.00051 0.16517 D55 2.28179 0.00001 0.00000 0.00023 -0.00059 2.28119 D56 1.89760 -0.00041 0.00000 0.00053 0.00026 1.89786 D57 -2.75658 -0.00005 0.00000 0.00228 0.00198 -2.75459 D58 -0.09496 0.00006 0.00000 0.00518 0.00487 -0.09010 D59 -1.24542 -0.00054 0.00000 0.00550 0.00544 -1.23998 D60 0.38358 -0.00018 0.00000 0.00726 0.00716 0.39075 D61 3.04520 -0.00008 0.00000 0.01015 0.01005 3.05525 D62 -2.05784 0.00129 0.00000 0.00196 0.00234 -2.05550 D63 2.96258 -0.00022 0.00000 -0.00289 -0.00084 2.96175 D64 -0.16802 -0.00018 0.00000 -0.00620 -0.00530 -0.17332 D65 -2.16124 -0.00028 0.00000 -0.03685 -0.03940 -2.20063 D66 -1.88917 0.00034 0.00000 0.01832 0.01789 -1.87128 D67 0.10314 0.00022 0.00000 0.00918 0.00821 0.11135 D68 2.74723 -0.00002 0.00000 0.01279 0.01262 2.75984 D69 1.26515 0.00037 0.00000 0.01437 0.01266 1.27781 D70 -3.02572 0.00024 0.00000 0.00523 0.00298 -3.02274 D71 -0.38164 0.00000 0.00000 0.00884 0.00739 -0.37425 D72 1.93705 0.00140 0.00000 0.06302 0.05662 1.99367 D73 0.07381 -0.00010 0.00000 -0.02596 -0.02571 0.04809 D74 -1.86400 -0.00009 0.00000 -0.00201 -0.00085 -1.86485 D75 1.82520 -0.00003 0.00000 -0.01005 -0.00994 1.81527 D76 -0.89400 -0.00005 0.00000 -0.02169 -0.02224 -0.91624 D77 1.93298 -0.00012 0.00000 -0.03254 -0.03263 1.90036 D78 -0.00482 -0.00011 0.00000 -0.00859 -0.00777 -0.01258 D79 -2.59880 -0.00005 0.00000 -0.01663 -0.01685 -2.61566 D80 0.96518 -0.00007 0.00000 -0.02826 -0.02916 0.93602 D81 -1.73375 0.00018 0.00000 -0.02870 -0.02877 -1.76251 D82 2.61164 0.00018 0.00000 -0.00475 -0.00390 2.60774 D83 0.01765 0.00024 0.00000 -0.01280 -0.01299 0.00466 D84 -2.70155 0.00023 0.00000 -0.02443 -0.02530 -2.72685 D85 1.04923 -0.00017 0.00000 -0.03704 -0.03690 1.01233 D86 -0.88857 -0.00016 0.00000 -0.01309 -0.01204 -0.90061 D87 2.80063 -0.00010 0.00000 -0.02114 -0.02113 2.77950 D88 0.08142 -0.00012 0.00000 -0.03277 -0.03343 0.04799 D89 2.99139 0.00000 0.00000 -0.03728 -0.03737 2.95402 D90 -0.50509 -0.00003 0.00000 -0.01982 -0.02004 -0.52513 D91 -1.77751 0.00047 0.00000 -0.02488 -0.02482 -1.80234 D92 1.00919 0.00044 0.00000 -0.00741 -0.00749 1.00170 D93 1.65102 0.00081 0.00000 -0.01859 -0.01868 1.63234 D94 -1.84546 0.00078 0.00000 -0.00112 -0.00135 -1.84681 D95 -2.85181 -0.00066 0.00000 -0.03294 -0.02832 -2.88013 D96 0.55907 0.00041 0.00000 0.00792 0.00573 0.56480 D97 -1.60421 -0.00062 0.00000 -0.01860 -0.01429 -1.61850 D98 1.80667 0.00045 0.00000 0.02227 0.01976 1.82643 D99 1.87424 -0.00055 0.00000 -0.02735 -0.02335 1.85089 D100 -0.99807 0.00052 0.00000 0.01352 0.01070 -0.98737 D101 -0.01192 -0.00078 0.00000 -0.02107 -0.01414 -0.02606 D102 -0.69562 0.00142 0.00000 0.12104 0.11331 -0.58231 D103 -0.08093 -0.00015 0.00000 0.00393 0.00545 -0.07548 D104 -2.13436 -0.00051 0.00000 -0.02337 -0.01728 -2.15164 D105 -2.81807 0.00169 0.00000 0.11873 0.11018 -2.70789 D106 -2.20338 0.00012 0.00000 0.00162 0.00231 -2.20106 D107 1.98562 -0.00034 0.00000 -0.00775 -0.00083 1.98479 D108 1.30192 0.00186 0.00000 0.13436 0.12663 1.42855 D109 1.91661 0.00029 0.00000 0.01725 0.01877 1.93537 D110 -0.06514 -0.00104 0.00000 0.00739 0.00736 -0.05778 D111 0.38600 0.00270 0.00000 -0.00610 -0.00627 0.37973 D112 -0.02880 -0.00065 0.00000 0.00929 0.00925 -0.01956 D113 2.07636 -0.00090 0.00000 0.00826 0.00826 2.08462 D114 2.52750 0.00284 0.00000 -0.00522 -0.00537 2.52213 D115 2.11270 -0.00051 0.00000 0.01016 0.01014 2.12284 D116 -2.06698 -0.00171 0.00000 0.00645 0.00645 -2.06053 D117 -1.61584 0.00203 0.00000 -0.00703 -0.00717 -1.62302 D118 -2.03064 -0.00132 0.00000 0.00835 0.00834 -2.02230 Item Value Threshold Converged? Maximum Force 0.018565 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.118607 0.001800 NO RMS Displacement 0.021961 0.001200 NO Predicted change in Energy=-3.515321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692041 -0.763922 0.311312 2 1 0 -1.220188 -1.620780 -0.055663 3 6 0 0.688104 -0.761406 0.282619 4 1 0 1.201814 -1.614148 -0.112791 5 6 0 -1.396304 0.366899 0.688815 6 1 0 -0.944104 1.079594 1.343657 7 6 0 1.408352 0.370589 0.629694 8 1 0 0.988527 1.071415 1.318171 9 8 0 2.768728 0.479539 0.669857 10 8 0 -2.748262 0.472208 0.802045 11 6 0 1.143518 0.891643 -2.110804 12 6 0 -1.139050 0.859557 -2.145237 13 8 0 0.016504 0.334468 -2.704441 14 8 0 -2.192894 0.656937 -2.623944 15 8 0 2.234869 0.698508 -2.557547 16 6 0 0.666479 1.669016 -0.941400 17 1 0 1.278543 2.452395 -0.553528 18 6 0 -0.726365 1.640066 -0.956907 19 1 0 -1.376904 2.401135 -0.585628 20 6 0 -3.613818 -0.307678 -0.069633 21 1 0 -3.212594 -0.290955 -1.068382 22 1 0 -3.704456 -1.318067 0.303109 23 1 0 -4.568810 0.188419 -0.036976 24 6 0 3.633701 -0.418634 -0.086278 25 1 0 3.628501 -1.408183 0.350080 26 1 0 3.318872 -0.434173 -1.112174 27 1 0 4.617383 0.012062 -0.005573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071361 0.000000 3 C 1.380446 2.120032 0.000000 4 H 2.118828 2.422684 1.071174 0.000000 5 C 1.384648 2.129819 2.404750 3.364124 0.000000 6 H 2.127869 3.053905 2.679401 3.739312 1.068287 7 C 2.408346 3.368157 1.385868 2.129113 2.805281 8 H 2.684499 3.743495 2.126465 3.050474 2.565122 9 O 3.694817 4.566089 2.453343 2.729704 4.166598 10 O 2.448853 2.729702 3.687848 4.559923 1.360772 11 C 3.460754 4.015343 2.944223 3.205377 3.816271 12 C 2.978277 3.244221 3.443908 3.966068 2.888034 13 O 3.286831 3.516877 3.251848 3.452348 3.675767 14 O 3.589864 3.567942 4.331276 4.794554 3.419510 15 O 4.351535 4.855506 3.548292 3.520286 4.882033 16 C 3.055168 3.894458 2.721332 3.428169 2.933971 17 H 3.869864 4.804402 3.372874 4.091076 3.612134 18 C 2.718219 3.418950 3.050282 3.875605 2.185903 19 H 3.360227 4.059707 3.875536 4.795399 2.400562 20 C 2.981620 2.730183 4.340103 4.989894 2.438784 21 H 2.912119 2.600714 4.154753 4.706483 2.611402 22 H 3.062970 2.528228 4.427739 4.932759 2.883651 23 H 4.007193 3.806155 5.351585 6.046081 3.259359 24 C 4.357677 5.000633 2.988331 2.709988 5.149639 25 H 4.368485 4.870278 3.011446 2.479009 5.339880 26 H 4.268778 4.809086 2.995575 2.621648 5.110593 27 H 5.375180 6.061842 4.015040 3.784465 6.064035 6 7 8 9 10 6 H 0.000000 7 C 2.558609 0.000000 8 H 1.932817 1.068368 0.000000 9 O 3.820889 1.365323 1.984879 0.000000 10 O 1.979203 4.161426 3.819558 5.518578 0.000000 11 C 4.040644 2.802136 3.437181 3.247032 4.879198 12 C 3.501257 3.798498 4.070216 4.831138 3.380247 13 O 4.226710 3.613170 4.203489 4.356795 4.467476 14 O 4.180906 4.861803 5.082666 5.958043 3.475623 15 O 5.046830 3.308953 4.088229 3.278581 6.014122 16 C 2.857076 2.169016 2.359344 2.903525 4.016516 17 H 3.228631 2.398079 2.344029 2.758529 4.687630 18 C 2.377842 2.947184 2.905202 4.026023 2.923332 19 H 2.378220 3.654829 3.314795 4.738674 2.743542 20 C 3.324047 5.115789 5.000948 6.473288 1.455072 21 H 3.583627 4.967317 5.020070 6.276252 2.072805 22 H 3.801455 5.394350 5.363214 6.728150 2.090055 23 H 3.979803 6.016984 5.787927 7.377251 2.024571 24 C 5.024511 2.467320 3.345096 1.458298 6.504781 25 H 5.299524 2.858545 3.749009 2.098800 6.663576 26 H 5.147384 2.707736 3.688344 2.076816 6.426186 27 H 5.821528 3.290895 4.005387 2.022935 7.424063 11 12 13 14 15 11 C 0.000000 12 C 2.283054 0.000000 13 O 1.390327 1.386987 0.000000 14 O 3.383792 1.175075 2.234257 0.000000 15 O 1.194958 3.402832 2.252830 4.428455 0.000000 16 C 1.483031 2.316113 2.304733 3.468612 2.452277 17 H 2.208911 3.303850 3.271816 4.422800 2.829623 18 C 2.321225 1.480416 2.304412 2.428222 3.495353 19 H 3.310175 2.205769 3.271401 2.804069 4.453347 20 C 5.313850 3.434392 4.531424 3.077988 6.435004 21 H 4.632591 2.604396 3.673543 2.087596 5.733367 22 H 5.849158 4.161460 5.061795 3.840976 6.893875 23 H 6.117678 4.081476 5.306769 3.543570 7.273480 24 C 3.466488 5.352779 4.528361 6.445604 3.051542 25 H 4.185725 5.839418 5.041176 6.855521 3.851578 26 H 2.736277 4.755420 3.745898 5.818550 2.132401 27 H 4.156128 6.199430 5.343774 7.324725 3.558111 16 17 18 19 20 16 C 0.000000 17 H 1.067122 0.000000 18 C 1.393231 2.200511 0.000000 19 H 2.199542 2.656135 1.067836 0.000000 20 C 4.794606 5.638028 3.594210 3.550734 0.000000 21 H 4.347967 5.287849 3.150016 3.293958 1.076457 22 H 5.438432 6.307177 4.382604 4.476586 1.080758 23 H 5.515288 6.291578 4.209267 3.922423 1.076656 24 C 3.727456 3.742713 4.899635 5.771188 7.248388 25 H 4.462136 4.609000 5.474021 6.359287 7.337470 26 H 3.389360 3.578730 4.548683 5.510584 7.011782 27 H 4.385307 4.171731 5.666664 6.478859 8.237659 21 22 23 24 25 21 H 0.000000 22 H 1.782660 0.000000 23 H 1.770005 1.769821 0.000000 24 C 6.917556 7.403320 8.225092 0.000000 25 H 7.075367 7.333661 8.360315 1.081501 0.000000 26 H 6.533182 7.218824 7.984935 1.073230 1.784027 27 H 7.907587 8.433121 9.187940 1.076867 1.766770 26 27 26 H 0.000000 27 H 1.763470 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.697003 1.281668 -0.828503 2 1 0 1.216552 1.163824 -1.758017 3 6 0 -0.683285 1.261750 -0.822300 4 1 0 -1.205741 1.121745 -1.746883 5 6 0 1.411663 1.326113 0.356628 6 1 0 0.969473 1.760067 1.226909 7 6 0 -1.393298 1.285250 0.367641 8 1 0 -0.963315 1.749538 1.228432 9 8 0 -2.752564 1.301810 0.495036 10 8 0 2.765157 1.397479 0.477715 11 6 0 -1.147487 -1.493723 0.105245 12 6 0 1.134467 -1.531693 0.045430 13 8 0 -0.029008 -1.916135 -0.604389 14 8 0 2.183024 -1.941690 -0.291071 15 8 0 -2.243685 -1.862676 -0.195007 16 6 0 -0.655864 -0.589021 1.172579 17 1 0 -1.259632 -0.430195 2.038019 18 6 0 0.736589 -0.604301 1.128605 19 1 0 1.395074 -0.462855 1.957258 20 6 0 3.618474 0.771373 -0.520822 21 1 0 3.209218 -0.190311 -0.778571 22 1 0 3.705584 1.409423 -1.388775 23 1 0 4.576905 0.659239 -0.043305 24 6 0 -3.629508 0.830006 -0.570329 25 1 0 -3.627175 1.523901 -1.399877 26 1 0 -3.323180 -0.153129 -0.872704 27 1 0 -4.609677 0.793910 -0.125798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0059514 0.4988940 0.3821467 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1069.1076027814 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.625269715 A.U. after 14 cycles Convg = 0.3975D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226798 -0.000553084 0.001544888 2 1 0.000119484 0.000396248 -0.000949026 3 6 0.001061409 -0.000568557 0.001283172 4 1 -0.000240115 0.000261674 -0.001039925 5 6 0.002085622 0.000690343 0.001218489 6 1 -0.000021061 -0.000071091 -0.000079920 7 6 0.001098194 -0.001679313 0.001026970 8 1 0.000782963 0.000240337 -0.000143005 9 8 -0.000924517 0.000334190 -0.002588455 10 8 -0.000459125 0.001548216 -0.003978937 11 6 -0.001408294 0.000899274 -0.000670683 12 6 0.032628715 0.007429450 0.015223690 13 8 0.003795092 0.000181582 0.001515781 14 8 -0.037444042 -0.006808359 -0.017542175 15 8 0.000845275 0.001466886 -0.000351592 16 6 -0.000003368 -0.000540155 -0.001408202 17 1 0.000013349 0.000300041 -0.000190163 18 6 0.003645835 0.002093311 0.003377432 19 1 0.000305371 0.000322148 -0.000363708 20 6 0.001840739 -0.000955512 0.000400480 21 1 -0.006799353 -0.002080572 0.001935310 22 1 -0.000448220 -0.000406293 0.000082385 23 1 -0.000634479 -0.001026209 -0.000379737 24 6 -0.002962081 0.001383045 0.001500496 25 1 -0.000504093 0.000036497 0.000356433 26 1 0.003289699 -0.002547284 0.000040711 27 1 0.000110203 -0.000346815 0.000179291 ------------------------------------------------------------------- Cartesian Forces: Max 0.037444042 RMS 0.006383199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034214263 RMS 0.002653823 Search for a saddle point. Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05437 -0.01455 0.00127 0.00268 0.00624 Eigenvalues --- 0.00844 0.00873 0.00916 0.01015 0.01381 Eigenvalues --- 0.01456 0.01766 0.01805 0.01949 0.02220 Eigenvalues --- 0.02408 0.02779 0.02910 0.03136 0.03268 Eigenvalues --- 0.03653 0.03762 0.03937 0.04027 0.04282 Eigenvalues --- 0.04538 0.04665 0.04706 0.04901 0.05070 Eigenvalues --- 0.05261 0.05776 0.06829 0.07837 0.08324 Eigenvalues --- 0.08695 0.09563 0.10388 0.11042 0.11322 Eigenvalues --- 0.11863 0.12595 0.13457 0.13936 0.14431 Eigenvalues --- 0.15503 0.15877 0.16678 0.16975 0.17161 Eigenvalues --- 0.20098 0.22305 0.23975 0.29674 0.29787 Eigenvalues --- 0.32890 0.33609 0.36068 0.36276 0.38778 Eigenvalues --- 0.40022 0.40088 0.40154 0.40314 0.40541 Eigenvalues --- 0.40631 0.40773 0.40931 0.41159 0.41617 Eigenvalues --- 0.44766 0.49220 0.54102 0.61177 0.67080 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 R26 1 0.54600 0.53611 0.16276 -0.16239 0.14645 D18 D82 D79 R28 D84 1 -0.11467 0.11442 -0.11381 0.11236 0.11040 RFO step: Lambda0=6.964898037D-05 Lambda=-1.65971261D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.03132446 RMS(Int)= 0.00092506 Iteration 2 RMS(Cart)= 0.00100590 RMS(Int)= 0.00040284 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00040284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02458 -0.00005 0.00000 -0.00034 -0.00034 2.02424 R2 2.60866 0.00026 0.00000 -0.00254 -0.00196 2.60670 R3 2.61661 0.00056 0.00000 0.00644 0.00692 2.62353 R4 2.02423 0.00006 0.00000 -0.00042 -0.00042 2.02381 R5 2.61891 -0.00039 0.00000 0.00021 0.00033 2.61924 R6 2.01877 -0.00011 0.00000 0.00018 0.00018 2.01895 R7 2.57149 0.00049 0.00000 0.00167 0.00251 2.57400 R8 4.13076 -0.00240 0.00000 0.02314 0.02290 4.15365 R9 2.01892 -0.00024 0.00000 -0.00012 -0.00012 2.01880 R10 2.58009 -0.00196 0.00000 -0.00720 -0.00717 2.57292 R11 4.09885 0.00045 0.00000 -0.06343 -0.06411 4.03474 R12 2.75578 -0.00173 0.00000 -0.00028 0.00028 2.75606 R13 2.74969 0.00010 0.00000 0.00409 0.00471 2.75439 R14 2.62734 -0.00142 0.00000 -0.00625 -0.00645 2.62089 R15 2.25814 0.00077 0.00000 -0.01156 -0.01198 2.24616 R16 2.80252 -0.00075 0.00000 -0.00330 -0.00317 2.79935 R17 5.17081 0.00052 0.00000 0.06371 0.06365 5.23446 R18 2.62103 0.00251 0.00000 0.00236 0.00201 2.62303 R19 2.22057 0.03421 0.00000 0.06391 0.06352 2.28409 R20 2.79758 -0.00041 0.00000 0.00424 0.00441 2.80199 R21 4.92159 0.00623 0.00000 0.10351 0.10403 5.02562 R22 3.94499 -0.00209 0.00000 0.01819 0.01734 3.96233 R23 4.02965 0.00064 0.00000 0.05161 0.05176 4.08141 R24 2.01657 0.00016 0.00000 0.00086 0.00086 2.01743 R25 2.63283 0.00171 0.00000 0.00710 0.00686 2.63968 R26 6.40496 0.00071 0.00000 0.02424 0.02411 6.42907 R27 2.01792 -0.00008 0.00000 -0.00092 -0.00092 2.01700 R28 5.95267 0.00719 0.00000 0.20800 0.20767 6.16034 R29 2.03421 -0.00082 0.00000 -0.01127 -0.01110 2.02311 R30 2.04234 0.00045 0.00000 0.00100 0.00100 2.04334 R31 2.03458 0.00008 0.00000 -0.00008 -0.00008 2.03450 R32 2.04374 0.00011 0.00000 -0.00045 -0.00045 2.04329 R33 2.02811 -0.00014 0.00000 0.00330 0.00391 2.03202 R34 2.03498 -0.00002 0.00000 0.00003 0.00003 2.03501 A1 2.07968 -0.00013 0.00000 -0.00542 -0.00563 2.07404 A2 2.08958 -0.00006 0.00000 -0.00506 -0.00526 2.08432 A3 2.10911 0.00013 0.00000 0.01031 0.01069 2.11980 A4 2.07795 0.00001 0.00000 -0.00275 -0.00282 2.07514 A5 2.11283 -0.00054 0.00000 0.00255 0.00253 2.11536 A6 2.08686 0.00047 0.00000 -0.00067 -0.00066 2.08619 A7 2.09055 -0.00016 0.00000 -0.01026 -0.01029 2.08026 A8 2.20336 -0.00003 0.00000 -0.00641 -0.00665 2.19671 A9 1.68558 0.00073 0.00000 0.00420 0.00323 1.68881 A10 1.89433 0.00034 0.00000 0.00833 0.00840 1.90272 A11 1.51397 0.00005 0.00000 -0.01211 -0.01197 1.50200 A12 1.89871 -0.00117 0.00000 0.02314 0.02400 1.92271 A13 2.08630 0.00027 0.00000 -0.00106 -0.00138 2.08493 A14 2.20232 0.00001 0.00000 0.00351 0.00388 2.20619 A15 1.70097 0.00025 0.00000 0.01505 0.01466 1.71563 A16 1.89677 -0.00023 0.00000 -0.00597 -0.00579 1.89098 A17 1.51045 -0.00028 0.00000 0.00772 0.00780 1.51825 A18 1.89055 -0.00011 0.00000 -0.01660 -0.01688 1.87366 A19 2.12538 0.00013 0.00000 0.00398 0.00392 2.12930 A20 2.09402 0.00206 0.00000 0.02932 0.02899 2.12301 A21 2.11289 0.00032 0.00000 0.00752 0.00715 2.12004 A22 1.86085 -0.00033 0.00000 0.00162 0.00187 1.86272 A23 2.22193 -0.00063 0.00000 0.01978 0.01960 2.24154 A24 2.30945 0.00001 0.00000 -0.00915 -0.00902 2.30042 A25 2.11491 -0.00193 0.00000 -0.01308 -0.01425 2.10066 A26 1.86605 -0.00118 0.00000 -0.00063 -0.00011 1.86594 A27 2.29533 0.00181 0.00000 -0.04243 -0.04236 2.25297 A28 2.30221 0.00311 0.00000 0.01381 0.01435 2.31656 A29 1.92996 0.00109 0.00000 0.00173 0.00131 1.93127 A30 1.71868 -0.00028 0.00000 0.00618 0.00596 1.72464 A31 1.55079 0.00014 0.00000 0.00489 0.00513 1.55592 A32 1.91512 0.00008 0.00000 -0.00027 -0.00052 1.91460 A33 0.92400 -0.00039 0.00000 0.00066 0.00074 0.92475 A34 2.07935 -0.00023 0.00000 -0.00154 -0.00162 2.07773 A35 1.87749 0.00047 0.00000 0.00108 0.00110 1.87859 A36 2.20521 -0.00024 0.00000 -0.00509 -0.00500 2.20021 A37 1.59579 0.00019 0.00000 -0.01520 -0.01531 1.58048 A38 2.44790 -0.00003 0.00000 0.02032 0.02029 2.46819 A39 1.78424 -0.00002 0.00000 -0.04540 -0.04556 1.73868 A40 1.88612 -0.00052 0.00000 0.01130 0.01097 1.89708 A41 1.53743 0.00018 0.00000 0.01757 0.01789 1.55531 A42 0.96148 0.00102 0.00000 -0.02319 -0.02309 0.93839 A43 1.87399 -0.00003 0.00000 -0.00404 -0.00441 1.86959 A44 2.07719 0.00052 0.00000 0.00876 0.00915 2.08635 A45 2.20230 -0.00028 0.00000 0.00203 0.00190 2.20420 A46 2.50175 0.00106 0.00000 -0.02960 -0.02942 2.47232 A47 1.53917 -0.00069 0.00000 0.03075 0.03067 1.56984 A48 1.90262 0.00216 0.00000 -0.01422 -0.01433 1.88830 A49 1.92235 -0.00091 0.00000 0.00599 0.00556 1.92791 A50 1.83641 0.00016 0.00000 0.00356 0.00401 1.84041 A51 1.94526 0.00030 0.00000 0.01316 0.01367 1.95893 A52 1.93007 -0.00152 0.00000 -0.00581 -0.00627 1.92380 A53 1.92402 -0.00017 0.00000 -0.00343 -0.00343 1.92059 A54 2.32849 -0.00466 0.00000 -0.03286 -0.03338 2.29511 A55 0.87954 0.00708 0.00000 -0.02069 -0.02077 0.85877 A56 2.64765 0.00268 0.00000 -0.01495 -0.01617 2.63147 A57 1.84510 -0.00376 0.00000 -0.01040 -0.01085 1.83425 A58 1.92995 -0.00067 0.00000 -0.00042 -0.00032 1.92963 A59 1.90769 0.00071 0.00000 0.01081 0.01105 1.91874 A60 1.83032 -0.00009 0.00000 -0.00411 -0.00436 1.82596 A61 1.95090 0.00030 0.00000 -0.00477 -0.00507 1.94583 A62 1.91782 0.00000 0.00000 -0.00139 -0.00137 1.91645 A63 1.92345 -0.00028 0.00000 0.00004 0.00023 1.92369 A64 2.18347 -0.00126 0.00000 -0.03625 -0.03673 2.14675 A65 0.80478 -0.00012 0.00000 -0.00921 -0.00913 0.79564 A66 2.48055 -0.00135 0.00000 -0.04254 -0.04287 2.43768 A67 1.74408 -0.00106 0.00000 -0.03591 -0.03633 1.70775 D1 0.00758 0.00019 0.00000 -0.01153 -0.01142 -0.00385 D2 3.03566 -0.00036 0.00000 -0.02055 -0.02074 3.01492 D3 -3.02837 0.00084 0.00000 -0.00938 -0.00896 -3.03733 D4 -0.00029 0.00030 0.00000 -0.01839 -0.01828 -0.01856 D5 2.78356 0.00055 0.00000 -0.01083 -0.01069 2.77287 D6 0.15013 0.00008 0.00000 0.00798 0.00794 0.15807 D7 -1.92873 0.00101 0.00000 -0.02364 -0.02385 -1.95258 D8 -0.46427 -0.00011 0.00000 -0.01301 -0.01318 -0.47745 D9 -3.09770 -0.00058 0.00000 0.00580 0.00545 -3.09225 D10 1.10662 0.00035 0.00000 -0.02582 -0.02634 1.08028 D11 0.48497 0.00021 0.00000 0.02146 0.02167 0.50665 D12 3.11191 0.00028 0.00000 0.01102 0.01191 3.12382 D13 -1.09009 0.00036 0.00000 0.00414 0.00452 -1.08557 D14 -2.77070 -0.00037 0.00000 0.01226 0.01216 -2.75854 D15 -0.14376 -0.00030 0.00000 0.00183 0.00240 -0.14137 D16 1.93743 -0.00022 0.00000 -0.00506 -0.00499 1.93243 D17 -0.55457 0.00084 0.00000 0.01824 0.01805 -0.53652 D18 3.04868 0.00052 0.00000 0.03935 0.03920 3.08787 D19 1.42707 0.00075 0.00000 0.04170 0.04088 1.46795 D20 0.99101 -0.00027 0.00000 0.04181 0.04157 1.03257 D21 -0.98265 -0.00004 0.00000 0.06238 0.06268 -0.91997 D22 3.07313 0.00030 0.00000 0.05106 0.05093 3.12406 D23 1.51761 0.00129 0.00000 0.02528 0.02548 1.54310 D24 3.07872 -0.00043 0.00000 0.03027 0.03000 3.10872 D25 1.10507 -0.00020 0.00000 0.05084 0.05111 1.15618 D26 -1.12234 0.00015 0.00000 0.03952 0.03937 -1.08298 D27 -2.67785 0.00114 0.00000 0.01374 0.01392 -2.66393 D28 -1.31110 -0.00011 0.00000 0.03620 0.03598 -1.27513 D29 2.99842 0.00012 0.00000 0.05677 0.05709 3.05552 D30 0.77102 0.00046 0.00000 0.04545 0.04534 0.81636 D31 -0.78450 0.00146 0.00000 0.01967 0.01990 -0.76460 D32 0.38644 -0.00061 0.00000 -0.02748 -0.02777 0.35867 D33 3.05895 -0.00043 0.00000 -0.03611 -0.03592 3.02303 D34 -1.60857 -0.00086 0.00000 -0.03547 -0.03514 -1.64370 D35 -1.06217 -0.00034 0.00000 0.03178 0.03168 -1.03049 D36 3.13881 -0.00011 0.00000 0.03218 0.03209 -3.11229 D37 0.89593 0.00008 0.00000 0.03565 0.03542 0.93135 D38 -1.52713 0.00005 0.00000 0.00938 0.00899 -1.51814 D39 3.13792 -0.00058 0.00000 0.03188 0.03189 -3.11337 D40 1.05572 -0.00035 0.00000 0.03229 0.03230 1.08802 D41 -1.18716 -0.00016 0.00000 0.03576 0.03563 -1.15153 D42 2.67297 -0.00019 0.00000 0.00949 0.00920 2.68216 D43 1.24357 -0.00024 0.00000 0.03643 0.03628 1.27986 D44 -0.83863 0.00000 0.00000 0.03684 0.03669 -0.80194 D45 -3.08151 0.00018 0.00000 0.04031 0.04002 -3.04149 D46 0.77862 0.00016 0.00000 0.01404 0.01359 0.79220 D47 -1.24991 0.00036 0.00000 -0.00670 -0.00710 -1.25701 D48 0.90494 0.00078 0.00000 -0.00562 -0.00615 0.89879 D49 2.96688 0.00075 0.00000 -0.00251 -0.00284 2.96404 D50 -0.73215 -0.00194 0.00000 -0.04913 -0.05013 -0.78227 D51 1.40726 -0.00074 0.00000 -0.03822 -0.03900 1.36826 D52 -2.80261 -0.00132 0.00000 -0.03718 -0.03789 -2.84050 D53 -2.97966 -0.00002 0.00000 0.00222 0.00188 -2.97778 D54 0.16517 0.00012 0.00000 0.00277 0.00263 0.16780 D55 2.28119 -0.00026 0.00000 -0.00071 -0.00071 2.28048 D56 1.89786 -0.00026 0.00000 -0.00127 -0.00150 1.89636 D57 -2.75459 -0.00031 0.00000 0.00762 0.00752 -2.74707 D58 -0.09010 -0.00038 0.00000 -0.00385 -0.00375 -0.09385 D59 -1.23998 -0.00010 0.00000 -0.00067 -0.00069 -1.24067 D60 0.39075 -0.00015 0.00000 0.00822 0.00833 0.39908 D61 3.05525 -0.00022 0.00000 -0.00325 -0.00294 3.05231 D62 -2.05550 0.00020 0.00000 -0.01867 -0.01827 -2.07376 D63 2.96175 0.00000 0.00000 0.01395 0.01356 2.97531 D64 -0.17332 0.00019 0.00000 -0.00058 -0.00050 -0.17382 D65 -2.20063 -0.00115 0.00000 -0.04369 -0.04286 -2.24349 D66 -1.87128 0.00002 0.00000 0.00648 0.00639 -1.86489 D67 0.11135 -0.00057 0.00000 -0.00225 -0.00223 0.10912 D68 2.75984 -0.00032 0.00000 0.00963 0.00959 2.76943 D69 1.27781 0.00027 0.00000 -0.01007 -0.00996 1.26785 D70 -3.02274 -0.00032 0.00000 -0.01881 -0.01859 -3.04133 D71 -0.37425 -0.00007 0.00000 -0.00692 -0.00676 -0.38101 D72 1.99367 -0.00315 0.00000 -0.01935 -0.02056 1.97311 D73 0.04809 0.00026 0.00000 -0.05272 -0.05291 -0.00481 D74 -1.86485 0.00053 0.00000 -0.00402 -0.00375 -1.86859 D75 1.81527 -0.00004 0.00000 -0.01925 -0.01904 1.79622 D76 -0.91624 -0.00024 0.00000 -0.04370 -0.04304 -0.95928 D77 1.90036 0.00020 0.00000 -0.04525 -0.04578 1.85458 D78 -0.01258 0.00046 0.00000 0.00345 0.00339 -0.00920 D79 -2.61566 -0.00011 0.00000 -0.01178 -0.01191 -2.62757 D80 0.93602 -0.00031 0.00000 -0.03623 -0.03591 0.90011 D81 -1.76251 0.00014 0.00000 -0.05633 -0.05668 -1.81919 D82 2.60774 0.00040 0.00000 -0.00764 -0.00752 2.60022 D83 0.00466 -0.00017 0.00000 -0.02287 -0.02281 -0.01815 D84 -2.72685 -0.00036 0.00000 -0.04732 -0.04681 -2.77366 D85 1.01233 -0.00025 0.00000 -0.06007 -0.06089 0.95144 D86 -0.90061 0.00002 0.00000 -0.01137 -0.01173 -0.91234 D87 2.77950 -0.00056 0.00000 -0.02660 -0.02702 2.75248 D88 0.04799 -0.00075 0.00000 -0.05105 -0.05102 -0.00303 D89 2.95402 0.00085 0.00000 -0.02948 -0.02992 2.92410 D90 -0.52513 0.00014 0.00000 -0.03380 -0.03383 -0.55896 D91 -1.80234 0.00085 0.00000 -0.01181 -0.01188 -1.81422 D92 1.00170 0.00014 0.00000 -0.01612 -0.01579 0.98590 D93 1.63234 0.00121 0.00000 -0.00786 -0.00754 1.62480 D94 -1.84681 0.00050 0.00000 -0.01217 -0.01145 -1.85826 D95 -2.88013 -0.00012 0.00000 -0.01225 -0.01212 -2.89225 D96 0.56480 -0.00084 0.00000 -0.03492 -0.03587 0.52893 D97 -1.61850 -0.00074 0.00000 0.00730 0.00716 -1.61134 D98 1.82643 -0.00146 0.00000 -0.01537 -0.01659 1.80984 D99 1.85089 -0.00081 0.00000 -0.01266 -0.01226 1.83863 D100 -0.98737 -0.00153 0.00000 -0.03534 -0.03600 -1.02337 D101 -0.02606 0.00255 0.00000 0.06177 0.06063 0.03457 D102 -0.58231 -0.00376 0.00000 0.10732 0.10671 -0.47559 D103 -0.07548 0.00098 0.00000 0.04218 0.04200 -0.03348 D104 -2.15164 0.00204 0.00000 0.05532 0.05458 -2.09706 D105 -2.70789 -0.00427 0.00000 0.10087 0.10066 -2.60723 D106 -2.20106 0.00048 0.00000 0.03573 0.03595 -2.16511 D107 1.98479 0.00313 0.00000 0.05461 0.05388 2.03868 D108 1.42855 -0.00317 0.00000 0.10016 0.09996 1.52851 D109 1.93537 0.00157 0.00000 0.03502 0.03525 1.97062 D110 -0.05778 0.00013 0.00000 0.02742 0.02677 -0.03101 D111 0.37973 -0.00001 0.00000 -0.00150 -0.00096 0.37877 D112 -0.01956 -0.00008 0.00000 0.02013 0.01976 0.00020 D113 2.08462 -0.00002 0.00000 0.03125 0.03067 2.11528 D114 2.52213 -0.00016 0.00000 0.00233 0.00294 2.52507 D115 2.12284 -0.00023 0.00000 0.02396 0.02366 2.14650 D116 -2.06053 -0.00001 0.00000 0.02621 0.02559 -2.03494 D117 -1.62302 -0.00015 0.00000 -0.00271 -0.00213 -1.62515 D118 -2.02230 -0.00022 0.00000 0.01892 0.01858 -2.00372 Item Value Threshold Converged? Maximum Force 0.034214 0.000450 NO RMS Force 0.002654 0.000300 NO Maximum Displacement 0.124901 0.001800 NO RMS Displacement 0.031569 0.001200 NO Predicted change in Energy=-5.338695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687361 -0.754359 0.295224 2 1 0 -1.206899 -1.612274 -0.080929 3 6 0 0.691919 -0.750941 0.276832 4 1 0 1.206452 -1.607062 -0.109502 5 6 0 -1.409712 0.370818 0.668844 6 1 0 -0.967712 1.074526 1.340316 7 6 0 1.411656 0.385583 0.610604 8 1 0 0.995551 1.087222 1.300407 9 8 0 2.767747 0.501592 0.646962 10 8 0 -2.765601 0.450981 0.771123 11 6 0 1.138697 0.865339 -2.112941 12 6 0 -1.143127 0.904247 -2.117440 13 8 0 -0.009719 0.338425 -2.684812 14 8 0 -2.233188 0.702166 -2.598956 15 8 0 2.215394 0.641400 -2.563928 16 6 0 0.704454 1.666007 -0.944708 17 1 0 1.344638 2.437893 -0.578540 18 6 0 -0.692270 1.685040 -0.940312 19 1 0 -1.312258 2.464865 -0.557269 20 6 0 -3.644672 -0.346170 -0.075208 21 1 0 -3.276633 -0.297069 -1.079345 22 1 0 -3.702067 -1.362161 0.290379 23 1 0 -4.610582 0.124762 -0.009376 24 6 0 3.641650 -0.417799 -0.072812 25 1 0 3.647809 -1.387984 0.404507 26 1 0 3.334335 -0.486599 -1.100959 27 1 0 4.619600 0.028056 -0.005708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071181 0.000000 3 C 1.379407 2.115513 0.000000 4 H 2.115995 2.413526 1.070953 0.000000 5 C 1.388310 2.129776 2.414305 3.370778 0.000000 6 H 2.125001 3.048941 2.686578 3.744312 1.068383 7 C 2.409316 3.365483 1.386042 2.128683 2.822007 8 H 2.689610 3.747819 2.125733 3.048194 2.587932 9 O 3.693089 4.560271 2.452529 2.730623 4.179563 10 O 2.449164 2.722603 3.693696 4.559413 1.362103 11 C 3.428873 3.971078 2.919416 3.182943 3.804900 12 C 2.963047 3.237951 3.440870 3.982338 2.849385 13 O 3.245611 3.466796 3.232701 3.449089 3.634286 14 O 3.589891 3.570765 4.351773 4.833326 3.386210 15 O 4.306841 4.791286 3.511340 3.478182 4.864712 16 C 3.054955 3.891852 2.708129 3.415048 2.958169 17 H 3.883678 4.812672 3.365467 4.074402 3.662677 18 C 2.734454 3.446109 3.054738 3.890158 2.198019 19 H 3.388309 4.106222 3.879930 4.808844 2.428555 20 C 3.008243 2.746960 4.369645 5.012428 2.462262 21 H 2.966965 2.647716 4.218368 4.770192 2.643414 22 H 3.075369 2.535013 4.436314 4.930866 2.898507 23 H 4.032034 3.821972 5.381941 6.070183 3.281173 24 C 4.357644 4.993522 2.989005 2.710329 5.166065 25 H 4.382593 4.884070 3.026451 2.504481 5.361135 26 H 4.265568 4.788571 2.991747 2.601213 5.135499 27 H 5.372762 6.053464 4.014143 3.786022 6.076603 6 7 8 9 10 6 H 0.000000 7 C 2.582346 0.000000 8 H 1.963709 1.068302 0.000000 9 O 3.842219 1.361530 1.977533 0.000000 10 O 1.986252 4.180852 3.851131 5.534973 0.000000 11 C 4.050395 2.778916 3.423546 3.225396 4.871659 12 C 3.466388 3.773348 4.035976 4.806141 3.343901 13 O 4.202529 3.589192 4.177707 4.340698 4.421656 14 O 4.154268 4.866866 5.077209 5.965364 3.421109 15 O 5.055975 3.284675 4.076746 3.261051 5.997428 16 C 2.892632 2.135092 2.336723 2.854200 4.057296 17 H 3.299657 2.372875 2.340218 2.697473 4.760617 18 C 2.376943 2.918978 2.868266 3.986440 2.958145 19 H 2.377516 3.620366 3.267238 4.685195 2.816480 20 C 3.344877 5.154828 5.047632 6.508406 1.457563 21 H 3.614851 5.030109 5.082424 6.336603 2.060331 22 H 3.810053 5.413622 5.393259 6.742345 2.096560 23 H 3.999278 6.059682 5.837001 7.417043 2.029667 24 C 5.046799 2.466851 3.339560 1.458445 6.520727 25 H 5.314388 2.861537 3.736811 2.098521 6.681918 26 H 5.186959 2.717876 3.703159 2.086330 6.449262 27 H 5.841655 3.286119 3.995186 2.019796 7.437980 11 12 13 14 15 11 C 0.000000 12 C 2.282160 0.000000 13 O 1.386915 1.388049 0.000000 14 O 3.410637 1.208688 2.254660 0.000000 15 O 1.188619 3.398250 2.248897 4.449135 0.000000 16 C 1.481352 2.317139 2.302277 3.506461 2.440212 17 H 2.206745 3.302916 3.267787 4.460456 2.815558 18 C 2.323662 1.482748 2.307061 2.468111 3.489960 19 H 3.314480 2.213203 3.277925 2.850211 4.449273 20 C 5.338607 3.462944 4.526763 3.075808 6.442779 21 H 4.681309 2.659446 3.695146 2.096775 5.766028 22 H 5.845570 4.181193 5.037577 3.842825 6.868600 23 H 6.166656 4.132164 5.326495 3.562488 7.306614 24 C 3.474672 5.368650 4.552682 6.492261 3.059700 25 H 4.208403 5.879423 5.089391 6.926445 3.870635 26 H 2.769959 4.797432 3.791036 5.886805 2.159789 27 H 4.154294 6.199689 5.357660 7.357993 3.563830 16 17 18 19 20 16 C 0.000000 17 H 1.067578 0.000000 18 C 1.396860 2.201512 0.000000 19 H 2.203499 2.657118 1.067349 0.000000 20 C 4.870296 5.735639 3.686584 3.684352 0.000000 21 H 4.440816 5.393234 3.259912 3.429229 1.070586 22 H 5.487501 6.376884 4.456334 4.590840 1.081289 23 H 5.612476 6.413982 4.319060 4.081079 1.076612 24 C 3.705344 3.699595 4.894625 5.752013 7.286675 25 H 4.450908 4.572561 5.485280 6.353874 7.382126 26 H 3.402118 3.575538 4.577704 5.531507 7.055383 27 H 4.346606 4.106195 5.642255 6.436552 8.273033 21 22 23 24 25 21 H 0.000000 22 H 1.786493 0.000000 23 H 1.761305 1.768104 0.000000 24 C 6.992162 7.413090 8.270292 0.000000 25 H 7.165181 7.350807 8.405993 1.081264 0.000000 26 H 6.613720 7.225883 8.042825 1.075296 1.782468 27 H 7.975519 8.442186 9.230690 1.076882 1.765736 26 27 26 H 0.000000 27 H 1.765319 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.685339 1.273678 -0.815045 2 1 0 1.197933 1.155617 -1.748179 3 6 0 -0.693975 1.259684 -0.807301 4 1 0 -1.215464 1.134808 -1.734337 5 6 0 1.416131 1.309068 0.364825 6 1 0 0.981718 1.753869 1.233663 7 6 0 -1.405368 1.258465 0.382249 8 1 0 -0.981619 1.718560 1.248285 9 8 0 -2.760557 1.264820 0.513347 10 8 0 2.772977 1.379758 0.461246 11 6 0 -1.143820 -1.489850 0.064873 12 6 0 1.138137 -1.512868 0.084835 13 8 0 -0.001469 -1.891871 -0.611106 14 8 0 2.224487 -1.920560 -0.253628 15 8 0 -2.224130 -1.854813 -0.270607 16 6 0 -0.698868 -0.599385 1.161912 17 1 0 -1.332655 -0.465998 2.010584 18 6 0 0.697946 -0.605258 1.171581 19 1 0 1.324427 -0.462167 2.023801 20 6 0 3.642996 0.792479 -0.550020 21 1 0 3.270025 -0.182844 -0.786224 22 1 0 3.696407 1.432006 -1.420272 23 1 0 4.611948 0.718278 -0.086641 24 6 0 -3.643507 0.839521 -0.566737 25 1 0 -3.652801 1.573327 -1.360824 26 1 0 -3.341954 -0.127507 -0.927547 27 1 0 -4.618496 0.780176 -0.113359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0173602 0.4943047 0.3819124 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1068.4953205272 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.626758535 A.U. after 14 cycles Convg = 0.8554D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602934 -0.000659844 0.000927593 2 1 -0.000158140 0.000104050 -0.000777156 3 6 -0.002343997 -0.002293159 0.000150804 4 1 -0.000094091 0.000017705 -0.001195426 5 6 0.002433126 -0.001964398 0.000703722 6 1 -0.001078278 0.000632337 0.000189557 7 6 -0.002364748 0.003744594 0.001017987 8 1 -0.000443999 -0.000120811 0.000608563 9 8 0.004106454 -0.001559380 -0.002960843 10 8 0.000891592 0.004006700 -0.001330002 11 6 -0.008225180 0.004640723 0.004121605 12 6 -0.018244448 -0.004054202 -0.008721208 13 8 -0.000972613 0.000701367 0.001537773 14 8 0.018270682 0.005991030 0.009370369 15 8 0.011240041 -0.001913079 -0.005638662 16 6 -0.001883851 -0.000797270 0.002794461 17 1 -0.000165932 0.000363638 -0.000612193 18 6 -0.000539839 -0.002926215 -0.001904329 19 1 0.000105968 0.000288587 -0.000726519 20 6 0.003795818 0.000364403 0.001953915 21 1 -0.004991741 -0.003909159 -0.002785854 22 1 0.000507434 0.000013386 -0.000215147 23 1 -0.000176483 -0.000144831 0.000843384 24 6 -0.002583058 0.001435356 0.000777852 25 1 -0.000676400 -0.000104995 0.000648667 26 1 0.002751308 -0.001277755 0.001462269 27 1 0.000237442 -0.000578774 -0.000241181 ------------------------------------------------------------------- Cartesian Forces: Max 0.018270682 RMS 0.004103558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016752450 RMS 0.001626061 Search for a saddle point. Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05500 -0.00793 0.00090 0.00285 0.00672 Eigenvalues --- 0.00843 0.00873 0.00915 0.01018 0.01383 Eigenvalues --- 0.01464 0.01768 0.01835 0.01960 0.02256 Eigenvalues --- 0.02410 0.02793 0.02998 0.03174 0.03453 Eigenvalues --- 0.03662 0.03795 0.03971 0.04030 0.04270 Eigenvalues --- 0.04580 0.04693 0.04803 0.04903 0.05075 Eigenvalues --- 0.05275 0.05780 0.06838 0.07852 0.08350 Eigenvalues --- 0.08752 0.09616 0.10399 0.11032 0.11315 Eigenvalues --- 0.11855 0.12590 0.13470 0.13910 0.14427 Eigenvalues --- 0.15493 0.15906 0.16661 0.16963 0.17177 Eigenvalues --- 0.20143 0.22322 0.23979 0.29693 0.29790 Eigenvalues --- 0.32830 0.33623 0.36061 0.36278 0.38788 Eigenvalues --- 0.40022 0.40088 0.40154 0.40313 0.40541 Eigenvalues --- 0.40631 0.40773 0.40931 0.41158 0.41619 Eigenvalues --- 0.44763 0.49315 0.54121 0.62352 0.69832 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 R26 1 -0.54232 -0.53944 0.16186 -0.16158 -0.14239 D18 D84 D82 D33 D8 1 0.12134 -0.11602 -0.11581 -0.11293 -0.11059 RFO step: Lambda0=4.229259614D-05 Lambda=-1.05440414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.01858322 RMS(Int)= 0.00206241 Iteration 2 RMS(Cart)= 0.00119831 RMS(Int)= 0.00128725 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00128720 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00128720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02424 0.00027 0.00000 -0.00008 -0.00008 2.02416 R2 2.60670 -0.00206 0.00000 -0.00001 0.00014 2.60684 R3 2.62353 -0.00044 0.00000 -0.00694 -0.00696 2.61656 R4 2.02381 0.00037 0.00000 0.00018 0.00018 2.02398 R5 2.61924 0.00233 0.00000 0.00107 0.00124 2.62048 R6 2.01895 0.00009 0.00000 -0.00052 -0.00052 2.01843 R7 2.57400 -0.00076 0.00000 -0.00618 -0.00690 2.56710 R8 4.15365 -0.00047 0.00000 -0.00383 -0.00517 4.14848 R9 2.01880 0.00049 0.00000 0.00064 0.00064 2.01944 R10 2.57292 0.00235 0.00000 0.00387 0.00383 2.57675 R11 4.03474 -0.00107 0.00000 0.01674 0.01633 4.05107 R12 2.75606 -0.00248 0.00000 -0.00901 -0.00902 2.74704 R13 2.75439 0.00081 0.00000 0.00283 0.00297 2.75736 R14 2.62089 0.00147 0.00000 0.00040 0.00063 2.62152 R15 2.24616 0.01075 0.00000 0.00762 0.00740 2.25356 R16 2.79935 -0.00044 0.00000 -0.00798 -0.00823 2.79112 R17 5.23446 0.00180 0.00000 0.06104 0.06112 5.29558 R18 2.62303 -0.00022 0.00000 0.00576 0.00579 2.62883 R19 2.28409 -0.01675 0.00000 -0.03780 -0.04194 2.24215 R20 2.80199 -0.00027 0.00000 -0.01651 -0.01858 2.78340 R21 5.02562 -0.00195 0.00000 0.09584 0.09717 5.12279 R22 3.96233 0.00151 0.00000 0.03803 0.03926 4.00159 R23 4.08141 0.00008 0.00000 0.04760 0.04759 4.12900 R24 2.01743 -0.00005 0.00000 -0.00008 -0.00008 2.01735 R25 2.63968 -0.00020 0.00000 -0.00507 -0.00537 2.63431 R26 6.42907 0.00147 0.00000 0.06151 0.06171 6.49078 R27 2.01700 -0.00011 0.00000 -0.00046 -0.00046 2.01654 R28 6.16034 -0.00074 0.00000 0.16865 0.16988 6.33022 R29 2.02311 0.00036 0.00000 0.01077 0.01236 2.03548 R30 2.04334 -0.00011 0.00000 -0.00065 -0.00065 2.04269 R31 2.03450 0.00015 0.00000 0.00049 0.00049 2.03499 R32 2.04329 0.00038 0.00000 0.00034 0.00034 2.04364 R33 2.03202 -0.00070 0.00000 0.00202 0.00209 2.03411 R34 2.03501 -0.00004 0.00000 0.00033 0.00033 2.03534 A1 2.07404 0.00031 0.00000 -0.00133 -0.00140 2.07265 A2 2.08432 0.00013 0.00000 0.00299 0.00291 2.08724 A3 2.11980 -0.00049 0.00000 -0.00403 -0.00415 2.11565 A4 2.07514 0.00011 0.00000 -0.00348 -0.00361 2.07153 A5 2.11536 -0.00064 0.00000 -0.00255 -0.00244 2.11293 A6 2.08619 0.00051 0.00000 0.00402 0.00388 2.09007 A7 2.08026 0.00092 0.00000 0.01280 0.01267 2.09293 A8 2.19671 -0.00028 0.00000 0.00005 -0.00003 2.19668 A9 1.68881 0.00074 0.00000 0.01623 0.01595 1.70476 A10 1.90272 -0.00055 0.00000 -0.00748 -0.00744 1.89528 A11 1.50200 -0.00017 0.00000 -0.01124 -0.01087 1.49113 A12 1.92271 -0.00069 0.00000 -0.01715 -0.01712 1.90560 A13 2.08493 0.00000 0.00000 0.00144 0.00150 2.08643 A14 2.20619 -0.00073 0.00000 -0.00395 -0.00391 2.20229 A15 1.71563 0.00038 0.00000 0.00343 0.00289 1.71852 A16 1.89098 0.00054 0.00000 0.00558 0.00555 1.89653 A17 1.51825 0.00030 0.00000 0.00159 0.00174 1.51998 A18 1.87366 -0.00018 0.00000 -0.01026 -0.01004 1.86362 A19 2.12930 -0.00003 0.00000 -0.00047 -0.00062 2.12868 A20 2.12301 -0.00048 0.00000 0.00861 0.00776 2.13077 A21 2.12004 -0.00077 0.00000 0.00094 0.00095 2.12099 A22 1.86272 -0.00097 0.00000 -0.00251 -0.00255 1.86017 A23 2.24154 0.00023 0.00000 -0.00441 -0.00460 2.23694 A24 2.30042 0.00174 0.00000 0.00157 0.00158 2.30200 A25 2.10066 0.00317 0.00000 0.01537 0.01372 2.11438 A26 1.86594 -0.00124 0.00000 -0.00473 -0.00401 1.86192 A27 2.25297 -0.00077 0.00000 -0.02825 -0.02708 2.22590 A28 2.31656 -0.00193 0.00000 -0.01060 -0.00969 2.30687 A29 1.93127 0.00105 0.00000 0.00069 0.00000 1.93127 A30 1.72464 0.00027 0.00000 -0.00233 -0.00263 1.72202 A31 1.55592 0.00017 0.00000 -0.00015 0.00002 1.55594 A32 1.91460 -0.00029 0.00000 -0.00334 -0.00328 1.91133 A33 0.92475 0.00005 0.00000 -0.00290 -0.00299 0.92175 A34 2.07773 -0.00019 0.00000 -0.00026 -0.00012 2.07761 A35 1.87859 0.00005 0.00000 -0.00032 -0.00039 1.87820 A36 2.20021 0.00005 0.00000 0.00353 0.00346 2.20367 A37 1.58048 0.00009 0.00000 -0.00235 -0.00228 1.57820 A38 2.46819 -0.00018 0.00000 -0.00284 -0.00283 2.46536 A39 1.73868 0.00017 0.00000 -0.01676 -0.01782 1.72086 A40 1.89708 -0.00047 0.00000 -0.00107 -0.00088 1.89620 A41 1.55531 0.00038 0.00000 0.00518 0.00519 1.56050 A42 0.93839 0.00006 0.00000 -0.00107 -0.00054 0.93785 A43 1.86959 0.00107 0.00000 0.00723 0.00741 1.87700 A44 2.08635 -0.00076 0.00000 -0.00078 -0.00048 2.08586 A45 2.20420 -0.00043 0.00000 -0.00104 -0.00116 2.20304 A46 2.47232 -0.00033 0.00000 -0.01211 -0.01080 2.46152 A47 1.56984 0.00065 0.00000 0.01409 0.01306 1.58290 A48 1.88830 -0.00008 0.00000 0.04003 0.04270 1.93100 A49 1.92791 0.00015 0.00000 -0.01006 -0.01150 1.91641 A50 1.84041 -0.00046 0.00000 -0.01171 -0.01209 1.82832 A51 1.95893 -0.00016 0.00000 -0.00811 -0.00781 1.95112 A52 1.92380 0.00064 0.00000 -0.00847 -0.01004 1.91375 A53 1.92059 -0.00010 0.00000 -0.00132 -0.00120 1.91940 A54 2.29511 -0.00029 0.00000 -0.09354 -0.09585 2.19925 A55 0.85877 -0.00420 0.00000 -0.04761 -0.04874 0.81004 A56 2.63147 -0.00459 0.00000 -0.11422 -0.11628 2.51519 A57 1.83425 -0.00039 0.00000 -0.07373 -0.07547 1.75878 A58 1.92963 -0.00093 0.00000 -0.00545 -0.00554 1.92408 A59 1.91874 0.00113 0.00000 0.01855 0.01870 1.93744 A60 1.82596 0.00006 0.00000 -0.00185 -0.00185 1.82411 A61 1.94583 0.00036 0.00000 -0.00214 -0.00225 1.94358 A62 1.91645 0.00011 0.00000 -0.00147 -0.00149 1.91496 A63 1.92369 -0.00077 0.00000 -0.00765 -0.00764 1.91605 A64 2.14675 -0.00124 0.00000 -0.03212 -0.03220 2.11455 A65 0.79564 0.00242 0.00000 -0.01043 -0.01045 0.78519 A66 2.43768 0.00087 0.00000 -0.03367 -0.03374 2.40394 A67 1.70775 -0.00106 0.00000 -0.02585 -0.02592 1.68183 D1 -0.00385 0.00004 0.00000 0.00260 0.00264 -0.00120 D2 3.01492 -0.00022 0.00000 -0.01597 -0.01596 2.99896 D3 -3.03733 0.00053 0.00000 0.02781 0.02769 -3.00964 D4 -0.01856 0.00027 0.00000 0.00924 0.00909 -0.00948 D5 2.77287 0.00032 0.00000 0.02007 0.01988 2.79275 D6 0.15807 0.00022 0.00000 0.00914 0.00912 0.16719 D7 -1.95258 0.00063 0.00000 0.01760 0.01784 -1.93474 D8 -0.47745 -0.00016 0.00000 -0.00555 -0.00564 -0.48309 D9 -3.09225 -0.00027 0.00000 -0.01648 -0.01640 -3.10865 D10 1.08028 0.00015 0.00000 -0.00802 -0.00768 1.07261 D11 0.50665 0.00009 0.00000 0.00233 0.00231 0.50895 D12 3.12382 -0.00018 0.00000 0.01145 0.01166 3.13548 D13 -1.08557 -0.00048 0.00000 -0.00169 -0.00159 -1.08716 D14 -2.75854 -0.00020 0.00000 -0.01688 -0.01701 -2.77555 D15 -0.14137 -0.00046 0.00000 -0.00776 -0.00766 -0.14902 D16 1.93243 -0.00077 0.00000 -0.02089 -0.02091 1.91152 D17 -0.53652 0.00096 0.00000 0.04923 0.04824 -0.48828 D18 3.08787 0.00050 0.00000 0.03428 0.03359 3.12146 D19 1.46795 0.00115 0.00000 0.05604 0.05459 1.52254 D20 1.03257 0.00018 0.00000 0.01015 0.00982 1.04239 D21 -0.91997 -0.00094 0.00000 0.00977 0.00957 -0.91040 D22 3.12406 -0.00051 0.00000 0.00899 0.00887 3.13293 D23 1.54310 -0.00104 0.00000 -0.00471 -0.00353 1.53957 D24 3.10872 0.00108 0.00000 0.02173 0.02124 3.12996 D25 1.15618 -0.00003 0.00000 0.02136 0.02100 1.17718 D26 -1.08298 0.00039 0.00000 0.02058 0.02030 -1.06268 D27 -2.66393 -0.00014 0.00000 0.00688 0.00790 -2.65604 D28 -1.27513 0.00039 0.00000 0.00876 0.00880 -1.26633 D29 3.05552 -0.00072 0.00000 0.00838 0.00856 3.06408 D30 0.81636 -0.00029 0.00000 0.00760 0.00786 0.82422 D31 -0.76460 -0.00082 0.00000 -0.00610 -0.00454 -0.76914 D32 0.35867 -0.00046 0.00000 -0.02764 -0.02792 0.33075 D33 3.02303 -0.00079 0.00000 -0.02002 -0.02006 3.00297 D34 -1.64370 -0.00034 0.00000 -0.01999 -0.01986 -1.66356 D35 -1.03049 -0.00001 0.00000 0.01122 0.01145 -1.01904 D36 -3.11229 0.00013 0.00000 0.01167 0.01174 -3.10054 D37 0.93135 0.00007 0.00000 0.00875 0.00881 0.94017 D38 -1.51814 0.00012 0.00000 0.00893 0.00896 -1.50918 D39 -3.11337 -0.00007 0.00000 0.00947 0.00962 -3.10375 D40 1.08802 0.00008 0.00000 0.00992 0.00991 1.09793 D41 -1.15153 0.00002 0.00000 0.00701 0.00698 -1.14455 D42 2.68216 0.00006 0.00000 0.00719 0.00713 2.68929 D43 1.27986 -0.00072 0.00000 0.00362 0.00375 1.28361 D44 -0.80194 -0.00058 0.00000 0.00407 0.00405 -0.79789 D45 -3.04149 -0.00064 0.00000 0.00115 0.00112 -3.04037 D46 0.79220 -0.00059 0.00000 0.00133 0.00127 0.79347 D47 -1.25701 0.00020 0.00000 0.01063 0.01058 -1.24644 D48 0.89879 0.00080 0.00000 0.01699 0.01685 0.91564 D49 2.96404 0.00050 0.00000 0.01612 0.01609 2.98014 D50 -0.78227 -0.00044 0.00000 -0.05138 -0.05385 -0.83612 D51 1.36826 -0.00060 0.00000 -0.04141 -0.04256 1.32571 D52 -2.84050 -0.00091 0.00000 -0.05499 -0.05660 -2.89710 D53 -2.97778 0.00012 0.00000 -0.00458 -0.00513 -2.98290 D54 0.16780 0.00022 0.00000 -0.00171 -0.00205 0.16575 D55 2.28048 -0.00059 0.00000 -0.00056 -0.00096 2.27952 D56 1.89636 -0.00013 0.00000 -0.00423 -0.00462 1.89174 D57 -2.74707 0.00018 0.00000 -0.00578 -0.00610 -2.75318 D58 -0.09385 0.00005 0.00000 0.00050 0.00018 -0.09367 D59 -1.24067 0.00000 0.00000 -0.00093 -0.00109 -1.24176 D60 0.39908 0.00032 0.00000 -0.00248 -0.00258 0.39650 D61 3.05231 0.00018 0.00000 0.00379 0.00370 3.05601 D62 -2.07376 0.00097 0.00000 -0.00129 -0.00066 -2.07443 D63 2.97531 -0.00036 0.00000 -0.00209 -0.00067 2.97464 D64 -0.17382 -0.00025 0.00000 0.00219 0.00290 -0.17091 D65 -2.24349 0.00094 0.00000 -0.03262 -0.03450 -2.27798 D66 -1.86489 0.00031 0.00000 0.00406 0.00345 -1.86144 D67 0.10912 0.00021 0.00000 -0.00165 -0.00249 0.10663 D68 2.76943 -0.00007 0.00000 0.00791 0.00783 2.77727 D69 1.26785 0.00048 0.00000 0.00926 0.00773 1.27559 D70 -3.04133 0.00038 0.00000 0.00355 0.00179 -3.03954 D71 -0.38101 0.00010 0.00000 0.01311 0.01211 -0.36890 D72 1.97311 0.00084 0.00000 0.02788 0.02395 1.99706 D73 -0.00481 0.00013 0.00000 -0.01152 -0.01153 -0.01635 D74 -1.86859 -0.00034 0.00000 0.00477 0.00583 -1.86276 D75 1.79622 0.00003 0.00000 -0.00598 -0.00589 1.79033 D76 -0.95928 0.00049 0.00000 -0.01414 -0.01456 -0.97384 D77 1.85458 0.00035 0.00000 -0.01581 -0.01616 1.83842 D78 -0.00920 -0.00013 0.00000 0.00048 0.00120 -0.00799 D79 -2.62757 0.00024 0.00000 -0.01027 -0.01052 -2.63809 D80 0.90011 0.00070 0.00000 -0.01844 -0.01918 0.88093 D81 -1.81919 0.00011 0.00000 -0.01046 -0.01070 -1.82989 D82 2.60022 -0.00037 0.00000 0.00583 0.00666 2.60688 D83 -0.01815 0.00001 0.00000 -0.00492 -0.00506 -0.02321 D84 -2.77366 0.00046 0.00000 -0.01308 -0.01373 -2.78739 D85 0.95144 -0.00006 0.00000 -0.01936 -0.01943 0.93201 D86 -0.91234 -0.00054 0.00000 -0.00307 -0.00207 -0.91441 D87 2.75248 -0.00017 0.00000 -0.01382 -0.01379 2.73869 D88 -0.00303 0.00029 0.00000 -0.02198 -0.02246 -0.02549 D89 2.92410 0.00071 0.00000 -0.00220 -0.00253 2.92157 D90 -0.55896 0.00011 0.00000 -0.00409 -0.00405 -0.56301 D91 -1.81422 0.00086 0.00000 -0.00070 -0.00086 -1.81508 D92 0.98590 0.00025 0.00000 -0.00259 -0.00239 0.98352 D93 1.62480 0.00099 0.00000 0.00552 0.00521 1.63001 D94 -1.85826 0.00038 0.00000 0.00363 0.00369 -1.85457 D95 -2.89225 -0.00107 0.00000 -0.02342 -0.01972 -2.91197 D96 0.52893 0.00066 0.00000 -0.00483 -0.00664 0.52228 D97 -1.61134 -0.00152 0.00000 -0.01334 -0.01006 -1.62140 D98 1.80984 0.00021 0.00000 0.00524 0.00302 1.81285 D99 1.83863 -0.00106 0.00000 -0.01950 -0.01657 1.82206 D100 -1.02337 0.00067 0.00000 -0.00092 -0.00349 -1.02687 D101 0.03457 -0.00150 0.00000 0.01038 0.01482 0.04940 D102 -0.47559 0.00248 0.00000 0.10500 0.09858 -0.37701 D103 -0.03348 -0.00026 0.00000 0.01956 0.02095 -0.01253 D104 -2.09706 -0.00152 0.00000 0.00068 0.00471 -2.09236 D105 -2.60723 0.00246 0.00000 0.09530 0.08847 -2.51876 D106 -2.16511 -0.00029 0.00000 0.00986 0.01083 -2.15428 D107 2.03868 -0.00175 0.00000 0.01426 0.01878 2.05745 D108 1.52851 0.00223 0.00000 0.10888 0.10254 1.63105 D109 1.97062 -0.00051 0.00000 0.02343 0.02490 1.99553 D110 -0.03101 -0.00065 0.00000 -0.00085 -0.00115 -0.03216 D111 0.37877 0.00125 0.00000 -0.02040 -0.01997 0.35880 D112 0.00020 -0.00077 0.00000 -0.00268 -0.00273 -0.00252 D113 2.11528 -0.00080 0.00000 0.00378 0.00347 2.11875 D114 2.52507 0.00111 0.00000 -0.01577 -0.01536 2.50971 D115 2.14650 -0.00092 0.00000 0.00196 0.00189 2.14839 D116 -2.03494 -0.00094 0.00000 -0.00489 -0.00521 -2.04015 D117 -1.62515 0.00097 0.00000 -0.02444 -0.02404 -1.64919 D118 -2.00372 -0.00106 0.00000 -0.00672 -0.00679 -2.01051 Item Value Threshold Converged? Maximum Force 0.016752 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.101780 0.001800 NO RMS Displacement 0.018602 0.001200 NO Predicted change in Energy=-3.125270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685957 -0.753809 0.290683 2 1 0 -1.203518 -1.605956 -0.100876 3 6 0 0.693438 -0.750527 0.275581 4 1 0 1.205266 -1.601149 -0.126432 5 6 0 -1.402371 0.374466 0.652525 6 1 0 -0.971681 1.087150 1.321439 7 6 0 1.409941 0.388029 0.612093 8 1 0 0.992232 1.088603 1.302535 9 8 0 2.768139 0.505781 0.638941 10 8 0 -2.755254 0.465625 0.734909 11 6 0 1.133904 0.869158 -2.112500 12 6 0 -1.150444 0.921080 -2.103067 13 8 0 -0.020751 0.345691 -2.675712 14 8 0 -2.230698 0.736222 -2.557647 15 8 0 2.211242 0.633390 -2.566253 16 6 0 0.707915 1.676125 -0.951094 17 1 0 1.355189 2.443384 -0.587804 18 6 0 -0.685858 1.700985 -0.943161 19 1 0 -1.300441 2.482068 -0.554691 20 6 0 -3.638849 -0.363381 -0.078158 21 1 0 -3.328431 -0.350929 -1.109511 22 1 0 -3.667641 -1.367859 0.320127 23 1 0 -4.608116 0.096732 0.013862 24 6 0 3.635378 -0.425714 -0.063463 25 1 0 3.632312 -1.386618 0.432700 26 1 0 3.347336 -0.517032 -1.096583 27 1 0 4.615824 0.014989 0.004011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071141 0.000000 3 C 1.379481 2.114692 0.000000 4 H 2.113928 2.408925 1.071046 0.000000 5 C 1.384625 2.128198 2.408343 3.362975 0.000000 6 H 2.129138 3.054431 2.691375 3.749984 1.068110 7 C 2.408296 3.363699 1.386697 2.131699 2.812636 8 H 2.689730 3.748537 2.127513 3.053210 2.581982 9 O 3.693051 4.558599 2.452493 2.732676 4.172599 10 O 2.442611 2.719902 3.685579 4.549636 1.358451 11 C 3.423624 3.954284 2.918959 3.170485 3.784544 12 C 2.958216 3.224515 3.442694 3.977197 2.820557 13 O 3.232785 3.440587 3.228295 3.433967 3.603729 14 O 3.566427 3.546353 4.334534 4.814557 3.334996 15 O 4.298856 4.770046 3.506420 3.458016 4.846213 16 C 3.064224 3.892107 2.719115 3.415838 2.952832 17 H 3.893592 4.814689 3.374080 4.073523 3.663738 18 C 2.747433 3.451561 3.065568 3.891977 2.195281 19 H 3.400463 4.114277 3.887747 4.809847 2.430996 20 C 3.001341 2.734107 4.363912 4.999985 2.465796 21 H 3.017537 2.666025 4.272422 4.804571 2.709368 22 H 3.044399 2.511142 4.404781 4.898884 2.877088 23 H 4.022858 3.808358 5.375204 6.057879 3.280523 24 C 4.348218 4.980892 2.979172 2.700195 5.150907 25 H 4.366699 4.870120 3.011026 2.499841 5.338331 26 H 4.271770 4.784084 2.996753 2.589395 5.139443 27 H 5.364897 6.041789 4.005606 3.776351 6.063701 6 7 8 9 10 6 H 0.000000 7 C 2.581485 0.000000 8 H 1.964005 1.068641 0.000000 9 O 3.845783 1.363557 1.983402 0.000000 10 O 1.977737 4.167728 3.841088 5.524373 0.000000 11 C 4.033974 2.780483 3.425009 3.220744 4.836954 12 C 3.433188 3.769856 4.027065 4.800664 3.291955 13 O 4.175074 3.585852 4.171870 4.334796 4.373125 14 O 4.093359 4.839705 5.041077 5.937984 3.345042 15 O 5.044903 3.286969 4.081754 3.255716 5.965895 16 C 2.886579 2.143732 2.346244 2.853497 4.037506 17 H 3.301348 2.380595 2.353837 2.693629 4.749404 18 C 2.363663 2.921480 2.869521 3.982670 2.936738 19 H 2.360877 3.618363 3.263033 4.678014 2.800998 20 C 3.343156 5.150859 5.045937 6.505318 1.459132 21 H 3.678568 5.095307 5.153479 6.399938 2.096945 22 H 3.781256 5.380542 5.358522 6.710546 2.089536 23 H 3.989279 6.054730 5.831671 7.413986 2.022150 24 C 5.042986 2.463965 3.338461 1.453671 6.501697 25 H 5.301523 2.849647 3.722009 2.090575 6.657563 26 H 5.203282 2.737190 3.725634 2.096106 6.446828 27 H 5.839980 3.284297 3.996152 2.014437 7.420922 11 12 13 14 15 11 C 0.000000 12 C 2.284957 0.000000 13 O 1.387247 1.391115 0.000000 14 O 3.396524 1.186493 2.247292 0.000000 15 O 1.192534 3.405619 2.253119 4.443139 0.000000 16 C 1.476998 2.313143 2.296805 3.478488 2.440497 17 H 2.202692 3.300247 3.263876 4.433201 2.814812 18 C 2.317503 1.472913 2.298025 2.433899 3.488177 19 H 3.309725 2.203781 3.271153 2.815172 4.449259 20 C 5.332623 3.455757 4.510067 3.056122 6.434884 21 H 4.733607 2.710865 3.725454 2.117549 5.811967 22 H 5.828959 4.177008 5.021067 3.843638 6.848172 23 H 6.171616 4.137201 5.323505 3.560017 7.310858 24 C 3.483191 5.373819 4.559187 6.479344 3.068195 25 H 4.220025 5.884755 5.099803 6.915455 3.885047 26 H 2.802301 4.828168 3.818632 5.900832 2.184973 27 H 4.163291 6.205693 5.365455 7.345552 3.573610 16 17 18 19 20 16 C 0.000000 17 H 1.067535 0.000000 18 C 1.394017 2.200752 0.000000 19 H 2.200039 2.656118 1.067104 0.000000 20 C 4.880160 5.751355 3.705400 3.713733 0.000000 21 H 4.519528 5.478746 3.349808 3.527951 1.077128 22 H 5.479720 6.370144 4.461472 4.603356 1.080943 23 H 5.629015 6.436597 4.344379 4.117499 1.076870 24 C 3.711557 3.702150 4.895896 5.749679 7.274509 25 H 4.455040 4.571174 5.483875 6.346158 7.360555 26 H 3.434771 3.604382 4.605409 5.557885 7.061698 27 H 4.352396 4.108417 5.643364 6.434347 8.263749 21 22 23 24 25 21 H 0.000000 22 H 1.786918 0.000000 23 H 1.760670 1.767291 0.000000 24 C 7.042332 7.373525 8.260395 0.000000 25 H 7.204375 7.300846 8.383341 1.081445 0.000000 26 H 6.677846 7.207003 8.055993 1.076403 1.782161 27 H 8.030257 8.404047 9.224308 1.077055 1.765099 26 27 26 H 0.000000 27 H 1.761652 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.679439 1.281154 -0.807414 2 1 0 1.189415 1.157989 -1.741275 3 6 0 -0.699926 1.266213 -0.797559 4 1 0 -1.219323 1.132949 -1.724709 5 6 0 1.405429 1.294125 0.371551 6 1 0 0.982006 1.723402 1.253193 7 6 0 -1.406797 1.252423 0.395367 8 1 0 -0.981883 1.705559 1.264912 9 8 0 -2.763978 1.243821 0.526795 10 8 0 2.759187 1.345532 0.471983 11 6 0 -1.134457 -1.493032 0.049832 12 6 0 1.150238 -1.500079 0.083727 13 8 0 0.014638 -1.877314 -0.625714 14 8 0 2.227815 -1.880335 -0.235642 15 8 0 -2.214788 -1.856778 -0.300469 16 6 0 -0.699177 -0.621217 1.159784 17 1 0 -1.339586 -0.500001 2.005251 18 6 0 0.694761 -0.621426 1.174591 19 1 0 1.316342 -0.480641 2.030470 20 6 0 3.634221 0.812644 -0.566965 21 1 0 3.321120 -0.176459 -0.856531 22 1 0 3.656414 1.489295 -1.409632 23 1 0 4.607220 0.764636 -0.108035 24 6 0 -3.640204 0.847465 -0.563292 25 1 0 -3.643139 1.604812 -1.335265 26 1 0 -3.355662 -0.112937 -0.957382 27 1 0 -4.617069 0.782369 -0.114354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0252491 0.4951494 0.3840743 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1070.4993784800 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.628067841 A.U. after 13 cycles Convg = 0.6065D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001166900 0.000065399 -0.000929199 2 1 -0.000387464 0.000028069 -0.000114517 3 6 -0.000331007 -0.000028704 -0.000457449 4 1 0.000449077 0.000185415 -0.000377956 5 6 0.001860124 -0.000333905 0.001893809 6 1 0.000245789 -0.000450426 0.000534587 7 6 -0.000679116 0.000711793 0.000445918 8 1 0.000139430 -0.000121636 0.000137785 9 8 0.000698358 0.000273424 -0.002810621 10 8 -0.003714393 0.002853028 -0.005964127 11 6 -0.002954651 0.000578383 -0.000137036 12 6 0.013636974 0.001984048 0.003992950 13 8 0.000425885 -0.000861280 -0.000206953 14 8 -0.016471866 -0.001881833 -0.008076952 15 8 0.004826570 -0.000360303 -0.002915559 16 6 -0.001975088 0.001193612 0.004019633 17 1 -0.000258053 0.000061606 0.000064475 18 6 0.002738857 0.000767059 0.002805034 19 1 -0.000081579 0.000055979 -0.000140933 20 6 0.001579841 -0.000235793 0.001311771 21 1 -0.001645073 -0.001303122 0.003810634 22 1 -0.000280344 -0.000633405 -0.000570672 23 1 -0.000449577 -0.000726862 0.000733445 24 6 0.000503398 -0.000414895 0.000442426 25 1 -0.000277459 -0.000469207 0.000129133 26 1 0.000776869 -0.000147730 0.002421234 27 1 0.000457599 -0.000788715 -0.000040860 ------------------------------------------------------------------- Cartesian Forces: Max 0.016471866 RMS 0.003016384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015051814 RMS 0.001306719 Search for a saddle point. Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05504 -0.00299 0.00054 0.00284 0.00709 Eigenvalues --- 0.00851 0.00891 0.00919 0.01057 0.01395 Eigenvalues --- 0.01474 0.01768 0.01902 0.01975 0.02327 Eigenvalues --- 0.02410 0.02792 0.02992 0.03208 0.03483 Eigenvalues --- 0.03686 0.03800 0.03999 0.04031 0.04326 Eigenvalues --- 0.04574 0.04691 0.04863 0.04922 0.05063 Eigenvalues --- 0.05317 0.05804 0.06841 0.07837 0.08539 Eigenvalues --- 0.08792 0.09767 0.10486 0.11034 0.11321 Eigenvalues --- 0.11883 0.12591 0.13478 0.13926 0.14415 Eigenvalues --- 0.15464 0.15916 0.16651 0.16929 0.17248 Eigenvalues --- 0.20169 0.22398 0.24010 0.29694 0.29801 Eigenvalues --- 0.32806 0.33578 0.36042 0.36278 0.38804 Eigenvalues --- 0.40022 0.40088 0.40154 0.40313 0.40541 Eigenvalues --- 0.40631 0.40772 0.40931 0.41155 0.41626 Eigenvalues --- 0.44765 0.49337 0.54129 0.63041 0.71507 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D14 R26 1 -0.54210 -0.53787 -0.16297 0.16283 -0.15136 D82 D18 D84 D79 D33 1 -0.11711 0.11451 -0.11368 0.11080 -0.10981 RFO step: Lambda0=2.447031850D-07 Lambda=-5.23638283D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.02515573 RMS(Int)= 0.00071515 Iteration 2 RMS(Cart)= 0.00060747 RMS(Int)= 0.00038310 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00038310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02416 0.00021 0.00000 0.00057 0.00057 2.02474 R2 2.60684 0.00012 0.00000 -0.00345 -0.00329 2.60355 R3 2.61656 0.00080 0.00000 0.00659 0.00669 2.62325 R4 2.02398 0.00021 0.00000 0.00008 0.00008 2.02406 R5 2.62048 -0.00007 0.00000 0.00483 0.00489 2.62537 R6 2.01843 0.00013 0.00000 0.00046 0.00046 2.01890 R7 2.56710 0.00220 0.00000 0.00745 0.00794 2.57504 R8 4.14848 -0.00212 0.00000 -0.01591 -0.01598 4.13250 R9 2.01944 -0.00005 0.00000 0.00010 0.00010 2.01954 R10 2.57675 0.00066 0.00000 0.00720 0.00738 2.58413 R11 4.05107 -0.00132 0.00000 -0.01649 -0.01664 4.03443 R12 2.74704 -0.00051 0.00000 0.00088 0.00105 2.74809 R13 2.75736 -0.00210 0.00000 -0.00063 -0.00016 2.75720 R14 2.62152 0.00090 0.00000 0.00164 0.00163 2.62315 R15 2.25356 0.00452 0.00000 0.00819 0.00807 2.26163 R16 2.79112 0.00223 0.00000 0.01423 0.01426 2.80538 R17 5.29558 0.00090 0.00000 0.09690 0.09682 5.39240 R18 2.62883 0.00123 0.00000 -0.00191 -0.00204 2.62679 R19 2.24215 0.01505 0.00000 0.01872 0.01788 2.26003 R20 2.78340 0.00252 0.00000 0.01285 0.01246 2.79586 R21 5.12279 0.00275 0.00000 0.12366 0.12401 5.24680 R22 4.00159 -0.00030 0.00000 0.08029 0.08027 4.08186 R23 4.12900 0.00052 0.00000 0.09147 0.09152 4.22052 R24 2.01735 -0.00009 0.00000 -0.00029 -0.00029 2.01706 R25 2.63431 0.00042 0.00000 0.00219 0.00212 2.63643 R26 6.49078 0.00154 0.00000 0.09291 0.09284 6.58361 R27 2.01654 0.00004 0.00000 -0.00047 -0.00047 2.01606 R28 6.33022 0.00267 0.00000 0.17361 0.17341 6.50363 R29 2.03548 -0.00137 0.00000 -0.00779 -0.00751 2.02796 R30 2.04269 0.00039 0.00000 -0.00033 -0.00033 2.04235 R31 2.03499 0.00016 0.00000 0.00011 0.00011 2.03510 R32 2.04364 0.00048 0.00000 0.00030 0.00030 2.04394 R33 2.03411 -0.00097 0.00000 -0.00737 -0.00738 2.02673 R34 2.03534 0.00009 0.00000 -0.00012 -0.00012 2.03522 A1 2.07265 0.00022 0.00000 -0.00267 -0.00272 2.06993 A2 2.08724 -0.00047 0.00000 -0.00592 -0.00599 2.08125 A3 2.11565 0.00024 0.00000 0.00747 0.00755 2.12321 A4 2.07153 0.00042 0.00000 -0.00215 -0.00217 2.06936 A5 2.11293 0.00003 0.00000 0.00588 0.00593 2.11886 A6 2.09007 -0.00047 0.00000 -0.00414 -0.00417 2.08590 A7 2.09293 -0.00013 0.00000 -0.00511 -0.00517 2.08776 A8 2.19668 0.00018 0.00000 -0.00209 -0.00251 2.19417 A9 1.70476 -0.00058 0.00000 0.00485 0.00437 1.70912 A10 1.89528 0.00016 0.00000 0.00101 0.00118 1.89646 A11 1.49113 0.00030 0.00000 0.00406 0.00419 1.49532 A12 1.90560 -0.00010 0.00000 0.00360 0.00452 1.91012 A13 2.08643 0.00019 0.00000 -0.00664 -0.00666 2.07977 A14 2.20229 -0.00037 0.00000 -0.00362 -0.00364 2.19864 A15 1.71852 -0.00058 0.00000 0.00042 0.00013 1.71865 A16 1.89653 0.00018 0.00000 0.00412 0.00406 1.90060 A17 1.51998 0.00005 0.00000 0.00478 0.00482 1.52480 A18 1.86362 0.00065 0.00000 0.00809 0.00838 1.87200 A19 2.12868 0.00017 0.00000 0.00901 0.00902 2.13770 A20 2.13077 0.00031 0.00000 0.01499 0.01396 2.14472 A21 2.12099 -0.00031 0.00000 -0.00529 -0.00538 2.11562 A22 1.86017 -0.00005 0.00000 0.00132 0.00140 1.86156 A23 2.23694 -0.00009 0.00000 -0.00604 -0.00612 2.23082 A24 2.30200 0.00036 0.00000 0.00392 0.00390 2.30590 A25 2.11438 -0.00098 0.00000 -0.00808 -0.00863 2.10575 A26 1.86192 -0.00019 0.00000 0.00230 0.00265 1.86458 A27 2.22590 0.00076 0.00000 -0.02284 -0.02232 2.20358 A28 2.30687 0.00117 0.00000 0.00576 0.00594 2.31281 A29 1.93127 0.00015 0.00000 -0.00082 -0.00115 1.93013 A30 1.72202 -0.00035 0.00000 -0.01296 -0.01310 1.70891 A31 1.55594 0.00003 0.00000 0.00536 0.00537 1.56131 A32 1.91133 0.00031 0.00000 0.00219 0.00220 1.91353 A33 0.92175 -0.00049 0.00000 -0.01505 -0.01507 0.90668 A34 2.07761 -0.00001 0.00000 0.00219 0.00227 2.07989 A35 1.87820 0.00009 0.00000 -0.00272 -0.00274 1.87546 A36 2.20367 -0.00009 0.00000 0.00267 0.00265 2.20632 A37 1.57820 0.00014 0.00000 -0.00381 -0.00379 1.57441 A38 2.46536 -0.00008 0.00000 -0.00093 -0.00095 2.46440 A39 1.72086 -0.00012 0.00000 -0.02700 -0.02734 1.69352 A40 1.89620 0.00016 0.00000 0.00813 0.00831 1.90451 A41 1.56050 -0.00002 0.00000 0.00538 0.00533 1.56583 A42 0.93785 -0.00020 0.00000 -0.01638 -0.01650 0.92135 A43 1.87700 -0.00004 0.00000 -0.00173 -0.00184 1.87516 A44 2.08586 0.00016 0.00000 0.00373 0.00388 2.08975 A45 2.20304 -0.00012 0.00000 0.00361 0.00356 2.20660 A46 2.46152 0.00044 0.00000 -0.00948 -0.00905 2.45247 A47 1.58290 -0.00035 0.00000 0.00620 0.00585 1.58875 A48 1.93100 0.00050 0.00000 -0.00457 -0.00421 1.92678 A49 1.91641 0.00030 0.00000 0.00740 0.00673 1.92314 A50 1.82832 -0.00022 0.00000 0.00099 0.00143 1.82975 A51 1.95112 -0.00036 0.00000 -0.00234 -0.00183 1.94929 A52 1.91375 0.00011 0.00000 0.00417 0.00350 1.91725 A53 1.91940 -0.00032 0.00000 -0.00547 -0.00543 1.91397 A54 2.19925 -0.00066 0.00000 -0.04556 -0.04619 2.15307 A55 0.81004 0.00373 0.00000 -0.02355 -0.02334 0.78670 A56 2.51519 0.00236 0.00000 -0.04045 -0.04156 2.47363 A57 1.75878 -0.00091 0.00000 -0.03057 -0.03118 1.72760 A58 1.92408 0.00017 0.00000 0.00446 0.00433 1.92841 A59 1.93744 -0.00048 0.00000 -0.01228 -0.01216 1.92527 A60 1.82411 0.00052 0.00000 0.00805 0.00809 1.83220 A61 1.94358 0.00003 0.00000 -0.00067 -0.00068 1.94290 A62 1.91496 -0.00015 0.00000 -0.00223 -0.00223 1.91272 A63 1.91605 -0.00007 0.00000 0.00321 0.00319 1.91924 A64 2.11455 0.00052 0.00000 -0.01265 -0.01277 2.10178 A65 0.78519 0.00130 0.00000 -0.00931 -0.00914 0.77605 A66 2.40394 0.00123 0.00000 -0.00944 -0.00967 2.39427 A67 1.68183 0.00023 0.00000 -0.00820 -0.00835 1.67349 D1 -0.00120 0.00007 0.00000 0.00082 0.00086 -0.00034 D2 2.99896 -0.00005 0.00000 -0.00285 -0.00276 2.99620 D3 -3.00964 0.00018 0.00000 0.01108 0.01099 -2.99865 D4 -0.00948 0.00005 0.00000 0.00741 0.00737 -0.00210 D5 2.79275 0.00025 0.00000 -0.01620 -0.01624 2.77652 D6 0.16719 -0.00031 0.00000 -0.00121 -0.00085 0.16635 D7 -1.93474 0.00025 0.00000 -0.00935 -0.00956 -1.94430 D8 -0.48309 0.00019 0.00000 -0.02629 -0.02618 -0.50927 D9 -3.10865 -0.00037 0.00000 -0.01129 -0.01079 -3.11944 D10 1.07261 0.00019 0.00000 -0.01944 -0.01950 1.05310 D11 0.50895 -0.00019 0.00000 0.00904 0.00892 0.51787 D12 3.13548 -0.00011 0.00000 -0.00501 -0.00510 3.13038 D13 -1.08716 0.00004 0.00000 0.00434 0.00435 -1.08281 D14 -2.77555 -0.00025 0.00000 0.00551 0.00543 -2.77012 D15 -0.14902 -0.00016 0.00000 -0.00855 -0.00858 -0.15761 D16 1.91152 -0.00001 0.00000 0.00080 0.00087 1.91239 D17 -0.48828 0.00188 0.00000 0.05694 0.05650 -0.43178 D18 3.12146 0.00144 0.00000 0.07196 0.07196 -3.08976 D19 1.52254 0.00109 0.00000 0.06583 0.06528 1.58782 D20 1.04239 -0.00011 0.00000 0.01196 0.01177 1.05415 D21 -0.91040 -0.00006 0.00000 0.02288 0.02297 -0.88743 D22 3.13293 0.00004 0.00000 0.01463 0.01460 -3.13565 D23 1.53957 0.00045 0.00000 0.01045 0.01086 1.55043 D24 3.12996 -0.00020 0.00000 0.00717 0.00697 3.13694 D25 1.17718 -0.00015 0.00000 0.01810 0.01817 1.19535 D26 -1.06268 -0.00005 0.00000 0.00985 0.00981 -1.05287 D27 -2.65604 0.00037 0.00000 0.00567 0.00606 -2.64997 D28 -1.26633 0.00007 0.00000 0.00973 0.00982 -1.25651 D29 3.06408 0.00012 0.00000 0.02066 0.02102 3.08509 D30 0.82422 0.00022 0.00000 0.01241 0.01266 0.83687 D31 -0.76914 0.00064 0.00000 0.00823 0.00891 -0.76023 D32 0.33075 -0.00106 0.00000 -0.03258 -0.03272 0.29804 D33 3.00297 -0.00096 0.00000 -0.04779 -0.04796 2.95501 D34 -1.66356 -0.00062 0.00000 -0.03837 -0.03833 -1.70190 D35 -1.01904 0.00000 0.00000 0.00834 0.00838 -1.01066 D36 -3.10054 0.00003 0.00000 0.00611 0.00611 -3.09443 D37 0.94017 0.00004 0.00000 0.00025 0.00022 0.94039 D38 -1.50918 0.00020 0.00000 -0.00229 -0.00244 -1.51162 D39 -3.10375 -0.00019 0.00000 0.01436 0.01442 -3.08933 D40 1.09793 -0.00015 0.00000 0.01213 0.01215 1.11008 D41 -1.14455 -0.00015 0.00000 0.00627 0.00627 -1.13828 D42 2.68929 0.00001 0.00000 0.00373 0.00360 2.69290 D43 1.28361 -0.00042 0.00000 0.00823 0.00825 1.29185 D44 -0.79789 -0.00039 0.00000 0.00600 0.00597 -0.79192 D45 -3.04037 -0.00039 0.00000 0.00013 0.00009 -3.04028 D46 0.79347 -0.00022 0.00000 -0.00240 -0.00258 0.79090 D47 -1.24644 0.00043 0.00000 0.02790 0.02797 -1.21847 D48 0.91564 0.00025 0.00000 0.02159 0.02164 0.93728 D49 2.98014 0.00023 0.00000 0.02388 0.02392 3.00406 D50 -0.83612 -0.00118 0.00000 -0.07021 -0.07156 -0.90769 D51 1.32571 -0.00109 0.00000 -0.07117 -0.07212 1.25359 D52 -2.89710 -0.00144 0.00000 -0.07340 -0.07439 -2.97148 D53 -2.98290 0.00017 0.00000 0.00199 0.00190 -2.98100 D54 0.16575 0.00022 0.00000 0.00900 0.00896 0.17471 D55 2.27952 -0.00033 0.00000 0.00303 0.00301 2.28254 D56 1.89174 0.00007 0.00000 -0.00982 -0.00986 1.88189 D57 -2.75318 -0.00010 0.00000 -0.01054 -0.01066 -2.76383 D58 -0.09367 -0.00015 0.00000 -0.00602 -0.00609 -0.09976 D59 -1.24176 0.00014 0.00000 -0.00174 -0.00166 -1.24342 D60 0.39650 -0.00003 0.00000 -0.00245 -0.00246 0.39404 D61 3.05601 -0.00008 0.00000 0.00207 0.00211 3.05812 D62 -2.07443 0.00036 0.00000 0.01824 0.01845 -2.05598 D63 2.97464 -0.00027 0.00000 -0.00339 -0.00331 2.97133 D64 -0.17091 -0.00018 0.00000 -0.00834 -0.00826 -0.17918 D65 -2.27798 0.00033 0.00000 -0.02917 -0.02923 -2.30722 D66 -1.86144 -0.00004 0.00000 0.00684 0.00652 -1.85491 D67 0.10663 0.00007 0.00000 0.00421 0.00412 0.11075 D68 2.77727 0.00002 0.00000 0.01547 0.01547 2.79273 D69 1.27559 0.00005 0.00000 0.00108 0.00069 1.27627 D70 -3.03954 0.00016 0.00000 -0.00155 -0.00172 -3.04125 D71 -0.36890 0.00012 0.00000 0.00971 0.00963 -0.35926 D72 1.99706 -0.00113 0.00000 -0.01975 -0.02075 1.97631 D73 -0.01635 0.00018 0.00000 -0.01164 -0.01176 -0.02810 D74 -1.86276 0.00027 0.00000 0.01638 0.01664 -1.84612 D75 1.79033 0.00021 0.00000 0.00427 0.00436 1.79469 D76 -0.97384 0.00051 0.00000 0.00076 0.00081 -0.97304 D77 1.83842 -0.00005 0.00000 -0.02680 -0.02707 1.81136 D78 -0.00799 0.00004 0.00000 0.00123 0.00133 -0.00666 D79 -2.63809 -0.00001 0.00000 -0.01088 -0.01095 -2.64904 D80 0.88093 0.00028 0.00000 -0.01440 -0.01451 0.86642 D81 -1.82989 -0.00007 0.00000 -0.02221 -0.02239 -1.85228 D82 2.60688 0.00002 0.00000 0.00581 0.00601 2.61289 D83 -0.02321 -0.00004 0.00000 -0.00630 -0.00627 -0.02949 D84 -2.78739 0.00026 0.00000 -0.00982 -0.00983 -2.79721 D85 0.93201 -0.00020 0.00000 -0.03342 -0.03358 0.89843 D86 -0.91441 -0.00010 0.00000 -0.00540 -0.00518 -0.91959 D87 2.73869 -0.00016 0.00000 -0.01751 -0.01746 2.72122 D88 -0.02549 0.00013 0.00000 -0.02102 -0.02102 -0.04651 D89 2.92157 0.00045 0.00000 -0.01828 -0.01847 2.90310 D90 -0.56301 0.00014 0.00000 -0.00033 -0.00024 -0.56326 D91 -1.81508 0.00037 0.00000 -0.00904 -0.00908 -1.82416 D92 0.98352 0.00005 0.00000 0.00891 0.00915 0.99267 D93 1.63001 0.00048 0.00000 -0.00087 -0.00094 1.62907 D94 -1.85457 0.00017 0.00000 0.01708 0.01729 -1.83729 D95 -2.91197 -0.00020 0.00000 0.00300 0.00410 -2.90787 D96 0.52228 -0.00007 0.00000 -0.02192 -0.02290 0.49939 D97 -1.62140 -0.00068 0.00000 0.00489 0.00589 -1.61551 D98 1.81285 -0.00055 0.00000 -0.02003 -0.02110 1.79175 D99 1.82206 -0.00043 0.00000 0.00133 0.00232 1.82439 D100 -1.02687 -0.00030 0.00000 -0.02359 -0.02468 -1.05154 D101 0.04940 0.00131 0.00000 0.05348 0.05353 0.10292 D102 -0.37701 -0.00182 0.00000 0.10322 0.10140 -0.27560 D103 -0.01253 0.00094 0.00000 0.04178 0.04175 0.02922 D104 -2.09236 0.00082 0.00000 0.04888 0.04918 -2.04318 D105 -2.51876 -0.00231 0.00000 0.09862 0.09706 -2.42170 D106 -2.15428 0.00046 0.00000 0.03719 0.03740 -2.11688 D107 2.05745 0.00139 0.00000 0.05450 0.05488 2.11233 D108 1.63105 -0.00174 0.00000 0.10424 0.10276 1.73381 D109 1.99553 0.00102 0.00000 0.04280 0.04311 2.03863 D110 -0.03216 -0.00048 0.00000 -0.01702 -0.01705 -0.04921 D111 0.35880 0.00084 0.00000 -0.03793 -0.03768 0.32112 D112 -0.00252 -0.00050 0.00000 -0.01149 -0.01144 -0.01396 D113 2.11875 -0.00059 0.00000 -0.02057 -0.02064 2.09811 D114 2.50971 0.00073 0.00000 -0.04147 -0.04127 2.46844 D115 2.14839 -0.00060 0.00000 -0.01503 -0.01503 2.13336 D116 -2.04015 -0.00080 0.00000 -0.02164 -0.02173 -2.06188 D117 -1.64919 0.00052 0.00000 -0.04254 -0.04236 -1.69156 D118 -2.01051 -0.00081 0.00000 -0.01610 -0.01613 -2.02664 Item Value Threshold Converged? Maximum Force 0.015052 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.132256 0.001800 NO RMS Displacement 0.025185 0.001200 NO Predicted change in Energy=-1.967728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684451 -0.733620 0.271067 2 1 0 -1.200302 -1.584687 -0.125892 3 6 0 0.693195 -0.730949 0.255091 4 1 0 1.202292 -1.580148 -0.153454 5 6 0 -1.410975 0.394114 0.627969 6 1 0 -0.991158 1.097487 1.313827 7 6 0 1.418841 0.404263 0.593981 8 1 0 1.004822 1.097103 1.294456 9 8 0 2.782114 0.507515 0.621967 10 8 0 -2.769435 0.476713 0.695678 11 6 0 1.130618 0.872913 -2.113748 12 6 0 -1.152185 0.939297 -2.092161 13 8 0 -0.031184 0.345650 -2.660612 14 8 0 -2.240883 0.748486 -2.548931 15 8 0 2.204762 0.618801 -2.576330 16 6 0 0.717191 1.699075 -0.951678 17 1 0 1.373333 2.462252 -0.596232 18 6 0 -0.677456 1.733277 -0.937530 19 1 0 -1.288047 2.515970 -0.546696 20 6 0 -3.655150 -0.394796 -0.069043 21 1 0 -3.388180 -0.380304 -1.108356 22 1 0 -3.632532 -1.396875 0.335161 23 1 0 -4.637431 0.026745 0.062108 24 6 0 3.651617 -0.449768 -0.043126 25 1 0 3.621619 -1.404583 0.464119 26 1 0 3.376926 -0.547722 -1.075214 27 1 0 4.640146 -0.029704 0.036032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071445 0.000000 3 C 1.377741 2.111717 0.000000 4 H 2.111072 2.402757 1.071087 0.000000 5 C 1.388165 2.127991 2.415024 3.367121 0.000000 6 H 2.129407 3.051326 2.702064 3.759504 1.068355 7 C 2.413066 3.366608 1.389286 2.131535 2.830039 8 H 2.693049 3.751261 2.125833 3.050100 2.602782 9 O 3.698731 4.560289 2.456007 2.730467 4.194626 10 O 2.447930 2.717816 3.693558 4.552617 1.362652 11 C 3.400406 3.927411 2.893978 3.140923 3.769079 12 C 2.932963 3.199847 3.421220 3.955977 2.786270 13 O 3.191602 3.393795 3.191413 3.393524 3.566642 14 O 3.545632 3.521026 4.319732 4.797531 3.302578 15 O 4.276010 4.738614 3.481897 3.422082 4.836483 16 C 3.062304 3.891246 2.713279 3.409661 2.954200 17 H 3.898753 4.818976 3.374000 4.070172 3.678075 18 C 2.747060 3.455576 3.061608 3.889346 2.186823 19 H 3.404835 4.123125 3.887244 4.809845 2.428419 20 C 3.009241 2.728617 4.373347 5.000693 2.478815 21 H 3.055780 2.683763 4.317356 4.839825 2.742970 22 H 3.022449 2.482657 4.377417 4.862906 2.868570 23 H 4.030865 3.800777 5.387663 6.060605 3.296236 24 C 4.356693 4.983575 2.986680 2.699838 5.176133 25 H 4.362304 4.861222 3.012165 2.503070 5.346883 26 H 4.282734 4.788269 3.000949 2.577707 5.168354 27 H 5.376064 6.046075 4.014742 3.776058 6.094758 6 7 8 9 10 6 H 0.000000 7 C 2.608991 0.000000 8 H 1.996074 1.068693 0.000000 9 O 3.881277 1.367463 1.989628 0.000000 10 O 1.982357 4.190137 3.871490 5.552123 0.000000 11 C 4.037405 2.763060 3.417885 3.216379 4.822889 12 C 3.413460 3.756567 4.018303 4.799128 3.255999 13 O 4.157280 3.563479 4.156988 4.326219 4.333576 14 O 4.074864 4.836317 5.042594 5.945011 3.298593 15 O 5.057308 3.273311 4.080638 3.251895 5.955574 16 C 2.900496 2.134926 2.343122 2.856585 4.045307 17 H 3.331925 2.377813 2.360960 2.699939 4.772203 18 C 2.360349 2.916550 2.866451 3.987875 2.936443 19 H 2.358343 3.617691 3.265007 4.686776 2.810084 20 C 3.352028 5.179139 5.079393 6.536821 1.459046 21 H 3.714371 5.159549 5.220604 6.469526 2.090900 22 H 3.762511 5.369121 5.352123 6.697509 2.094096 23 H 4.001075 6.091292 5.873616 7.456153 2.023188 24 C 5.078453 2.473978 3.344766 1.454227 6.529481 25 H 5.316020 2.853247 3.714231 2.094231 6.666218 26 H 5.243509 2.743462 3.734657 2.085126 6.477907 27 H 5.883443 3.297944 4.008603 2.020942 7.456103 11 12 13 14 15 11 C 0.000000 12 C 2.283870 0.000000 13 O 1.388110 1.390035 0.000000 14 O 3.401747 1.195956 2.248893 0.000000 15 O 1.196804 3.406792 2.254145 4.447620 0.000000 16 C 1.484544 2.317872 2.304838 3.493571 2.453437 17 H 2.210829 3.306877 3.273276 4.451133 2.830260 18 C 2.322250 1.479508 2.304818 2.451679 3.497843 19 H 3.317413 2.211972 3.280036 2.835638 4.463001 20 C 5.356443 3.483912 4.516373 3.075238 6.453870 21 H 4.795926 2.776489 3.769076 2.160027 5.868063 22 H 5.816931 4.183505 4.998075 3.854510 6.827425 23 H 6.222599 4.197685 5.360263 3.616888 7.357138 24 C 3.520284 5.404125 4.587695 6.514325 3.106823 25 H 4.247054 5.900639 5.115684 6.934198 3.917384 26 H 2.853534 4.874244 3.863523 5.950779 2.233404 27 H 4.213438 6.246540 5.406857 7.391628 3.629888 16 17 18 19 20 16 C 0.000000 17 H 1.067382 0.000000 18 C 1.395138 2.203094 0.000000 19 H 2.202796 2.662383 1.066856 0.000000 20 C 4.927545 5.807434 3.761599 3.782048 0.000000 21 H 4.604610 5.569058 3.441574 3.621384 1.073152 22 H 5.491898 6.388978 4.488883 4.645927 1.080766 23 H 5.700564 6.518772 4.426390 4.217257 1.076927 24 C 3.748847 3.738498 4.930165 5.783552 7.307020 25 H 4.480276 4.596906 5.503893 6.363749 7.365820 26 H 3.483898 3.647431 4.654023 5.606025 7.105340 27 H 4.399298 4.157123 5.686195 6.477924 8.303991 21 22 23 24 25 21 H 0.000000 22 H 1.782377 0.000000 23 H 1.759631 1.763824 0.000000 24 C 7.120274 7.355198 8.303401 0.000000 25 H 7.256660 7.255301 8.391794 1.081605 0.000000 26 H 6.767259 7.200188 8.115012 1.072500 1.778660 27 H 8.117054 8.390222 9.277785 1.076990 1.763788 26 27 26 H 0.000000 27 H 1.760380 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.672932 1.269276 -0.789355 2 1 0 1.181230 1.148224 -1.724756 3 6 0 -0.704636 1.249568 -0.779986 4 1 0 -1.221231 1.114176 -1.708439 5 6 0 1.409412 1.272173 0.387332 6 1 0 0.995838 1.713434 1.268029 7 6 0 -1.420204 1.229170 0.410671 8 1 0 -1.000067 1.689760 1.278683 9 8 0 -2.782509 1.221155 0.529063 10 8 0 2.768550 1.315503 0.475007 11 6 0 -1.127846 -1.493290 0.040216 12 6 0 1.155455 -1.486603 0.090745 13 8 0 0.029242 -1.853025 -0.636974 14 8 0 2.242421 -1.861871 -0.237873 15 8 0 -2.204198 -1.860810 -0.332256 16 6 0 -0.707121 -0.632632 1.174292 17 1 0 -1.356481 -0.525092 2.014572 18 6 0 0.687775 -0.625719 1.199392 19 1 0 1.305270 -0.486931 2.058238 20 6 0 3.646514 0.850877 -0.593692 21 1 0 3.379682 -0.145321 -0.890412 22 1 0 3.615027 1.537857 -1.427432 23 1 0 4.632488 0.851701 -0.160532 24 6 0 -3.660454 0.872677 -0.576629 25 1 0 -3.638908 1.643836 -1.334730 26 1 0 -3.386641 -0.081349 -0.982976 27 1 0 -4.645224 0.819114 -0.143887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0317907 0.4907167 0.3835877 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1069.4618781389 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629086413 A.U. after 13 cycles Convg = 0.5060D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020150 0.000417459 -0.001559778 2 1 -0.000074864 0.000053959 -0.000206005 3 6 -0.000075089 -0.000243323 0.000159819 4 1 0.000302090 -0.000064502 -0.000177720 5 6 0.001409668 -0.001460691 0.002089825 6 1 -0.000007178 0.000022576 0.000378719 7 6 -0.000210865 -0.000079418 0.000141257 8 1 0.000624499 0.000403148 0.000318191 9 8 -0.000885373 0.001205539 -0.001091087 10 8 -0.000976885 0.002923004 -0.004311620 11 6 0.003722060 -0.000391609 -0.001602763 12 6 -0.002087775 0.000200600 -0.001716414 13 8 0.001377362 0.001813027 0.002041974 14 8 -0.001090483 0.002002954 0.000734985 15 8 -0.001966546 0.001962922 0.001645542 16 6 0.000491295 -0.003232663 0.000980815 17 1 -0.000317864 0.000442928 -0.000422785 18 6 -0.000611663 -0.003789333 -0.000702609 19 1 0.000019257 0.000442437 -0.000803772 20 6 0.002297146 0.000274670 0.002503695 21 1 -0.000510340 -0.001164700 0.000252070 22 1 0.000329569 -0.000767415 -0.000009402 23 1 0.000015035 0.000019519 0.000717626 24 6 -0.001794718 0.000056720 0.001445284 25 1 -0.000677079 -0.000258735 0.000337686 26 1 0.000770239 -0.000961235 -0.001400769 27 1 -0.000091648 0.000172162 0.000257239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311620 RMS 0.001339992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002485442 RMS 0.000569395 Search for a saddle point. Step number 22 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05513 -0.00176 0.00041 0.00301 0.00723 Eigenvalues --- 0.00850 0.00901 0.00926 0.01065 0.01402 Eigenvalues --- 0.01472 0.01767 0.01919 0.01993 0.02331 Eigenvalues --- 0.02411 0.02785 0.02985 0.03292 0.03555 Eigenvalues --- 0.03713 0.03800 0.03995 0.04046 0.04359 Eigenvalues --- 0.04559 0.04686 0.04844 0.04923 0.05083 Eigenvalues --- 0.05342 0.05796 0.06850 0.07837 0.08606 Eigenvalues --- 0.08785 0.09805 0.10499 0.11055 0.11315 Eigenvalues --- 0.11918 0.12579 0.13481 0.13931 0.14408 Eigenvalues --- 0.15416 0.15908 0.16625 0.16839 0.17267 Eigenvalues --- 0.20223 0.22329 0.24034 0.29730 0.29813 Eigenvalues --- 0.32748 0.33578 0.36048 0.36320 0.38794 Eigenvalues --- 0.40022 0.40090 0.40154 0.40313 0.40541 Eigenvalues --- 0.40632 0.40772 0.40930 0.41154 0.41624 Eigenvalues --- 0.44778 0.49395 0.54128 0.63385 0.71360 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D14 R26 1 -0.54344 -0.53895 -0.16480 0.16259 -0.13857 D18 D33 D82 D84 D8 1 0.12568 -0.11719 -0.11606 -0.11376 -0.11337 RFO step: Lambda0=6.557442457D-05 Lambda=-3.56987584D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02282531 RMS(Int)= 0.00108939 Iteration 2 RMS(Cart)= 0.00094445 RMS(Int)= 0.00060965 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00060965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02474 0.00007 0.00000 -0.00005 -0.00005 2.02468 R2 2.60355 -0.00075 0.00000 0.00186 0.00203 2.60559 R3 2.62325 -0.00029 0.00000 -0.00567 -0.00561 2.61764 R4 2.02406 0.00026 0.00000 0.00018 0.00018 2.02424 R5 2.62537 -0.00031 0.00000 -0.00251 -0.00238 2.62299 R6 2.01890 0.00026 0.00000 0.00021 0.00021 2.01911 R7 2.57504 -0.00019 0.00000 -0.00672 -0.00672 2.56831 R8 4.13250 -0.00140 0.00000 0.02517 0.02455 4.15704 R9 2.01954 0.00023 0.00000 0.00028 0.00028 2.01982 R10 2.58413 -0.00147 0.00000 -0.00587 -0.00598 2.57815 R11 4.03443 -0.00090 0.00000 -0.01648 -0.01713 4.01730 R12 2.74809 -0.00040 0.00000 0.00070 0.00075 2.74884 R13 2.75720 -0.00157 0.00000 -0.00141 -0.00124 2.75596 R14 2.62315 -0.00023 0.00000 0.00060 0.00065 2.62380 R15 2.26163 -0.00249 0.00000 -0.01459 -0.01542 2.24621 R16 2.80538 -0.00114 0.00000 -0.01347 -0.01391 2.79147 R17 5.39240 -0.00073 0.00000 0.08342 0.08368 5.47608 R18 2.62679 0.00082 0.00000 0.00611 0.00610 2.63289 R19 2.26003 0.00003 0.00000 -0.00742 -0.00851 2.25152 R20 2.79586 -0.00086 0.00000 -0.01265 -0.01321 2.78266 R21 5.24680 0.00002 0.00000 0.11482 0.11530 5.36210 R22 4.08186 0.00041 0.00000 0.08080 0.08114 4.16300 R23 4.22052 0.00046 0.00000 0.06185 0.06210 4.28262 R24 2.01706 -0.00002 0.00000 0.00022 0.00022 2.01728 R25 2.63643 -0.00001 0.00000 -0.00568 -0.00588 2.63055 R26 6.58361 -0.00067 0.00000 0.09020 0.09049 6.67410 R27 2.01606 0.00002 0.00000 -0.00006 -0.00006 2.01601 R28 6.50363 -0.00059 0.00000 0.13612 0.13623 6.63986 R29 2.02796 0.00036 0.00000 0.00756 0.00820 2.03616 R30 2.04235 0.00071 0.00000 0.00028 0.00028 2.04263 R31 2.03510 0.00008 0.00000 0.00014 0.00014 2.03523 R32 2.04394 0.00041 0.00000 0.00048 0.00048 2.04442 R33 2.02673 0.00083 0.00000 0.01240 0.01293 2.03966 R34 2.03522 0.00000 0.00000 0.00019 0.00019 2.03540 A1 2.06993 0.00033 0.00000 0.00197 0.00191 2.07184 A2 2.08125 0.00016 0.00000 0.00654 0.00648 2.08773 A3 2.12321 -0.00046 0.00000 -0.00908 -0.00897 2.11424 A4 2.06936 0.00049 0.00000 0.00169 0.00152 2.07087 A5 2.11886 -0.00049 0.00000 -0.00667 -0.00655 2.11231 A6 2.08590 0.00001 0.00000 0.00215 0.00197 2.08787 A7 2.08776 0.00027 0.00000 0.00228 0.00215 2.08991 A8 2.19417 0.00003 0.00000 0.00873 0.00833 2.20251 A9 1.70912 0.00022 0.00000 -0.00018 -0.00082 1.70830 A10 1.89646 -0.00019 0.00000 0.00234 0.00237 1.89884 A11 1.49532 0.00010 0.00000 -0.00354 -0.00312 1.49220 A12 1.91012 -0.00052 0.00000 -0.02433 -0.02374 1.88638 A13 2.07977 0.00052 0.00000 0.01151 0.01146 2.09123 A14 2.19864 -0.00022 0.00000 -0.00235 -0.00236 2.19628 A15 1.71865 0.00017 0.00000 0.01318 0.01263 1.73127 A16 1.90060 -0.00035 0.00000 -0.00457 -0.00456 1.89604 A17 1.52480 0.00002 0.00000 -0.00054 -0.00032 1.52449 A18 1.87200 -0.00004 0.00000 -0.02151 -0.02129 1.85071 A19 2.13770 -0.00035 0.00000 -0.00595 -0.00679 2.13090 A20 2.14472 -0.00011 0.00000 -0.00148 -0.00321 2.14151 A21 2.11562 0.00107 0.00000 0.01284 0.01263 2.12825 A22 1.86156 -0.00094 0.00000 -0.00352 -0.00342 1.85815 A23 2.23082 -0.00022 0.00000 -0.00298 -0.00273 2.22809 A24 2.30590 -0.00012 0.00000 -0.00927 -0.00917 2.29673 A25 2.10575 0.00170 0.00000 0.00854 0.00801 2.11376 A26 1.86458 -0.00138 0.00000 -0.00573 -0.00552 1.85906 A27 2.20358 0.00039 0.00000 -0.00769 -0.00709 2.19649 A28 2.31281 -0.00031 0.00000 -0.00279 -0.00248 2.31034 A29 1.93013 0.00122 0.00000 0.00218 0.00183 1.93195 A30 1.70891 0.00024 0.00000 0.00070 0.00016 1.70907 A31 1.56131 0.00018 0.00000 0.00223 0.00236 1.56367 A32 1.91353 -0.00027 0.00000 -0.00575 -0.00560 1.90793 A33 0.90668 0.00002 0.00000 0.00268 0.00252 0.90920 A34 2.07989 -0.00029 0.00000 0.00047 0.00060 2.08049 A35 1.87546 0.00051 0.00000 0.00374 0.00379 1.87924 A36 2.20632 -0.00031 0.00000 -0.00276 -0.00284 2.20348 A37 1.57441 0.00046 0.00000 0.00040 0.00018 1.57460 A38 2.46440 -0.00024 0.00000 0.00102 0.00132 2.46573 A39 1.69352 0.00033 0.00000 -0.00984 -0.01048 1.68305 A40 1.90451 -0.00035 0.00000 -0.00364 -0.00343 1.90108 A41 1.56583 0.00022 0.00000 -0.00003 0.00005 1.56588 A42 0.92135 0.00002 0.00000 -0.00509 -0.00522 0.91613 A43 1.87516 0.00058 0.00000 0.00461 0.00461 1.87977 A44 2.08975 -0.00034 0.00000 0.00052 0.00067 2.09041 A45 2.20660 -0.00035 0.00000 0.00109 0.00101 2.20761 A46 2.45247 0.00009 0.00000 -0.00328 -0.00281 2.44966 A47 1.58875 0.00013 0.00000 -0.00053 -0.00093 1.58782 A48 1.92678 0.00031 0.00000 0.02042 0.02070 1.94748 A49 1.92314 -0.00009 0.00000 -0.00257 -0.00309 1.92005 A50 1.82975 -0.00040 0.00000 -0.00531 -0.00500 1.82474 A51 1.94929 0.00003 0.00000 -0.00890 -0.00841 1.94088 A52 1.91725 0.00013 0.00000 -0.00055 -0.00123 1.91602 A53 1.91397 -0.00001 0.00000 -0.00287 -0.00288 1.91109 A54 2.15307 -0.00096 0.00000 -0.06472 -0.06523 2.08784 A55 0.78670 -0.00014 0.00000 -0.02927 -0.02905 0.75765 A56 2.47363 -0.00129 0.00000 -0.06887 -0.06967 2.40397 A57 1.72760 -0.00091 0.00000 -0.04971 -0.05020 1.67741 A58 1.92841 -0.00038 0.00000 -0.01038 -0.01078 1.91763 A59 1.92527 0.00048 0.00000 0.03283 0.03332 1.95859 A60 1.83220 -0.00040 0.00000 -0.00766 -0.00756 1.82464 A61 1.94290 0.00012 0.00000 -0.00787 -0.00765 1.93525 A62 1.91272 0.00018 0.00000 0.00123 0.00118 1.91390 A63 1.91924 -0.00004 0.00000 -0.00824 -0.00871 1.91053 A64 2.10178 -0.00099 0.00000 -0.06559 -0.06577 2.03602 A65 0.77605 -0.00068 0.00000 -0.02337 -0.02335 0.75270 A66 2.39427 -0.00164 0.00000 -0.07249 -0.07277 2.32150 A67 1.67349 -0.00084 0.00000 -0.05588 -0.05603 1.61745 D1 -0.00034 0.00004 0.00000 -0.00444 -0.00443 -0.00477 D2 2.99620 0.00005 0.00000 -0.02674 -0.02673 2.96947 D3 -2.99865 -0.00023 0.00000 -0.00038 -0.00040 -2.99905 D4 -0.00210 -0.00022 0.00000 -0.02268 -0.02271 -0.02481 D5 2.77652 0.00014 0.00000 0.01981 0.01978 2.79630 D6 0.16635 -0.00008 0.00000 -0.01231 -0.01233 0.15402 D7 -1.94430 0.00042 0.00000 0.01592 0.01599 -1.92831 D8 -0.50927 0.00043 0.00000 0.01535 0.01534 -0.49393 D9 -3.11944 0.00021 0.00000 -0.01678 -0.01677 -3.13621 D10 1.05310 0.00070 0.00000 0.01146 0.01154 1.06465 D11 0.51787 -0.00006 0.00000 0.01066 0.01071 0.52858 D12 3.13038 -0.00025 0.00000 0.02055 0.02066 -3.13215 D13 -1.08281 -0.00027 0.00000 0.00197 0.00186 -1.08095 D14 -2.77012 -0.00001 0.00000 -0.01190 -0.01186 -2.78198 D15 -0.15761 -0.00020 0.00000 -0.00201 -0.00191 -0.15952 D16 1.91239 -0.00022 0.00000 -0.02059 -0.02071 1.89168 D17 -0.43178 0.00140 0.00000 0.08458 0.08409 -0.34769 D18 -3.08976 0.00109 0.00000 0.05561 0.05514 -3.03463 D19 1.58782 0.00123 0.00000 0.06722 0.06607 1.65389 D20 1.05415 0.00004 0.00000 -0.00202 -0.00220 1.05196 D21 -0.88743 -0.00063 0.00000 -0.00195 -0.00197 -0.88940 D22 -3.13565 -0.00025 0.00000 -0.00214 -0.00217 -3.13782 D23 1.55043 -0.00025 0.00000 -0.00163 -0.00109 1.54934 D24 3.13694 0.00033 0.00000 -0.00013 -0.00038 3.13656 D25 1.19535 -0.00035 0.00000 -0.00006 -0.00016 1.19520 D26 -1.05287 0.00004 0.00000 -0.00025 -0.00035 -1.05322 D27 -2.64997 0.00004 0.00000 0.00026 0.00073 -2.64924 D28 -1.25651 0.00014 0.00000 0.00023 0.00035 -1.25616 D29 3.08509 -0.00053 0.00000 0.00030 0.00058 3.08567 D30 0.83687 -0.00015 0.00000 0.00011 0.00038 0.83725 D31 -0.76023 -0.00015 0.00000 0.00062 0.00146 -0.75877 D32 0.29804 -0.00048 0.00000 -0.04832 -0.04798 0.25006 D33 2.95501 -0.00044 0.00000 -0.03521 -0.03490 2.92011 D34 -1.70190 -0.00054 0.00000 -0.04507 -0.04426 -1.74615 D35 -1.01066 -0.00006 0.00000 0.01067 0.01091 -0.99975 D36 -3.09443 0.00020 0.00000 0.00981 0.00992 -3.08451 D37 0.94039 0.00054 0.00000 0.01342 0.01351 0.95390 D38 -1.51162 0.00064 0.00000 0.00852 0.00827 -1.50334 D39 -3.08933 -0.00059 0.00000 -0.00129 -0.00109 -3.09042 D40 1.11008 -0.00034 0.00000 -0.00215 -0.00207 1.10801 D41 -1.13828 0.00000 0.00000 0.00146 0.00151 -1.13677 D42 2.69290 0.00011 0.00000 -0.00344 -0.00372 2.68917 D43 1.29185 -0.00023 0.00000 0.00493 0.00490 1.29675 D44 -0.79192 0.00002 0.00000 0.00407 0.00391 -0.78801 D45 -3.04028 0.00036 0.00000 0.00767 0.00750 -3.03278 D46 0.79090 0.00047 0.00000 0.00277 0.00226 0.79316 D47 -1.21847 0.00031 0.00000 0.04868 0.04922 -1.16924 D48 0.93728 0.00053 0.00000 0.05427 0.05509 0.99238 D49 3.00406 0.00051 0.00000 0.05678 0.05734 3.06140 D50 -0.90769 -0.00113 0.00000 -0.08880 -0.09018 -0.99787 D51 1.25359 -0.00094 0.00000 -0.08777 -0.08866 1.16492 D52 -2.97148 -0.00122 0.00000 -0.09537 -0.09629 -3.06778 D53 -2.98100 0.00009 0.00000 -0.00240 -0.00280 -2.98380 D54 0.17471 0.00012 0.00000 -0.00575 -0.00592 0.16880 D55 2.28254 -0.00063 0.00000 0.00305 0.00332 2.28586 D56 1.88189 -0.00004 0.00000 -0.00270 -0.00274 1.87915 D57 -2.76383 0.00026 0.00000 0.00037 0.00019 -2.76364 D58 -0.09976 0.00002 0.00000 0.00219 0.00219 -0.09756 D59 -1.24342 -0.00002 0.00000 -0.00683 -0.00653 -1.24995 D60 0.39404 0.00027 0.00000 -0.00376 -0.00360 0.39044 D61 3.05812 0.00003 0.00000 -0.00194 -0.00160 3.05652 D62 -2.05598 0.00047 0.00000 0.00455 0.00525 -2.05073 D63 2.97133 -0.00008 0.00000 0.00553 0.00602 2.97736 D64 -0.17918 -0.00011 0.00000 0.00701 0.00722 -0.17195 D65 -2.30722 0.00108 0.00000 -0.00753 -0.00792 -2.31513 D66 -1.85491 0.00010 0.00000 0.00116 0.00104 -1.85387 D67 0.11075 0.00000 0.00000 -0.00541 -0.00557 0.10518 D68 2.79273 -0.00029 0.00000 0.00683 0.00696 2.79969 D69 1.27627 0.00008 0.00000 0.00297 0.00250 1.27878 D70 -3.04125 -0.00002 0.00000 -0.00360 -0.00411 -3.04536 D71 -0.35926 -0.00031 0.00000 0.00863 0.00842 -0.35085 D72 1.97631 -0.00092 0.00000 -0.01595 -0.01709 1.95922 D73 -0.02810 0.00004 0.00000 -0.00900 -0.00898 -0.03708 D74 -1.84612 -0.00044 0.00000 0.00165 0.00232 -1.84380 D75 1.79469 -0.00016 0.00000 -0.01155 -0.01128 1.78341 D76 -0.97304 0.00048 0.00000 0.00238 0.00254 -0.97049 D77 1.81136 0.00043 0.00000 -0.00894 -0.00946 1.80189 D78 -0.00666 -0.00005 0.00000 0.00172 0.00184 -0.00482 D79 -2.64904 0.00023 0.00000 -0.01148 -0.01176 -2.66080 D80 0.86642 0.00087 0.00000 0.00245 0.00206 0.86848 D81 -1.85228 0.00020 0.00000 -0.00559 -0.00585 -1.85813 D82 2.61289 -0.00028 0.00000 0.00507 0.00545 2.61834 D83 -0.02949 0.00001 0.00000 -0.00813 -0.00815 -0.03763 D84 -2.79721 0.00065 0.00000 0.00580 0.00567 -2.79154 D85 0.89843 -0.00017 0.00000 -0.01244 -0.01266 0.88577 D86 -0.91959 -0.00065 0.00000 -0.00178 -0.00135 -0.92094 D87 2.72122 -0.00036 0.00000 -0.01498 -0.01496 2.70627 D88 -0.04651 0.00027 0.00000 -0.00106 -0.00113 -0.04764 D89 2.90310 0.00101 0.00000 0.00305 0.00200 2.90510 D90 -0.56326 0.00026 0.00000 0.00595 0.00635 -0.55691 D91 -1.82416 0.00088 0.00000 0.00562 0.00488 -1.81928 D92 0.99267 0.00013 0.00000 0.00851 0.00923 1.00190 D93 1.62907 0.00124 0.00000 0.01163 0.01089 1.63996 D94 -1.83729 0.00049 0.00000 0.01453 0.01524 -1.82205 D95 -2.90787 -0.00085 0.00000 -0.00098 0.00066 -2.90721 D96 0.49939 0.00012 0.00000 -0.01826 -0.01916 0.48023 D97 -1.61551 -0.00161 0.00000 -0.01184 -0.01052 -1.62603 D98 1.79175 -0.00064 0.00000 -0.02912 -0.03035 1.76140 D99 1.82439 -0.00103 0.00000 -0.00118 0.00006 1.82444 D100 -1.05154 -0.00006 0.00000 -0.01846 -0.01977 -1.07131 D101 0.10292 0.00001 0.00000 0.04352 0.04445 0.14738 D102 -0.27560 -0.00018 0.00000 0.09442 0.09170 -0.18390 D103 0.02922 0.00039 0.00000 0.03779 0.03820 0.06742 D104 -2.04318 -0.00011 0.00000 0.03846 0.03956 -2.00362 D105 -2.42170 -0.00030 0.00000 0.08936 0.08681 -2.33490 D106 -2.11688 0.00026 0.00000 0.03273 0.03330 -2.08358 D107 2.11233 -0.00021 0.00000 0.04847 0.04963 2.16196 D108 1.73381 -0.00040 0.00000 0.09937 0.09688 1.83068 D109 2.03863 0.00016 0.00000 0.04274 0.04337 2.08200 D110 -0.04921 0.00007 0.00000 -0.02362 -0.02449 -0.07370 D111 0.32112 -0.00035 0.00000 -0.05986 -0.05796 0.26316 D112 -0.01396 -0.00027 0.00000 -0.02133 -0.02177 -0.03573 D113 2.09811 0.00002 0.00000 -0.01917 -0.02005 2.07806 D114 2.46844 -0.00040 0.00000 -0.05541 -0.05352 2.41492 D115 2.13336 -0.00032 0.00000 -0.01689 -0.01733 2.11603 D116 -2.06188 0.00030 0.00000 -0.02849 -0.02943 -2.09131 D117 -1.69156 -0.00012 0.00000 -0.06473 -0.06290 -1.75445 D118 -2.02664 -0.00004 0.00000 -0.02620 -0.02670 -2.05334 Item Value Threshold Converged? Maximum Force 0.002485 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.120397 0.001800 NO RMS Displacement 0.023028 0.001200 NO Predicted change in Energy=-1.446555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686506 -0.736017 0.250811 2 1 0 -1.200235 -1.579044 -0.165509 3 6 0 0.692293 -0.731779 0.245287 4 1 0 1.206843 -1.573891 -0.171263 5 6 0 -1.404760 0.389403 0.620005 6 1 0 -0.979098 1.088041 1.307277 7 6 0 1.405577 0.410429 0.581743 8 1 0 0.993967 1.107869 1.279293 9 8 0 2.764753 0.527281 0.598936 10 8 0 -2.758705 0.497371 0.668063 11 6 0 1.135541 0.877312 -2.115695 12 6 0 -1.151267 0.954840 -2.090935 13 8 0 -0.029933 0.357424 -2.662680 14 8 0 -2.241058 0.770937 -2.536008 15 8 0 2.207139 0.627360 -2.565223 16 6 0 0.724418 1.703377 -0.962148 17 1 0 1.382889 2.464003 -0.605194 18 6 0 -0.666889 1.745532 -0.947041 19 1 0 -1.273579 2.527431 -0.548697 20 6 0 -3.647258 -0.406490 -0.053336 21 1 0 -3.440792 -0.404919 -1.110860 22 1 0 -3.574023 -1.403466 0.357824 23 1 0 -4.634622 -0.015408 0.125819 24 6 0 3.632977 -0.456290 -0.029319 25 1 0 3.565170 -1.397723 0.499381 26 1 0 3.410575 -0.586767 -1.077410 27 1 0 4.624691 -0.050311 0.079332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071417 0.000000 3 C 1.378817 2.113829 0.000000 4 H 2.113043 2.407090 1.071181 0.000000 5 C 1.385194 2.129236 2.407299 3.361710 0.000000 6 H 2.128126 3.054725 2.689445 3.748373 1.068468 7 C 2.408458 3.362535 1.388026 2.131675 2.810676 8 H 2.698459 3.757855 2.131779 3.056348 2.589351 9 O 3.691653 4.554350 2.450590 2.726759 4.171844 10 O 2.447315 2.726751 3.687673 4.551941 1.359093 11 C 3.394560 3.910596 2.891345 3.129584 3.765002 12 C 2.925539 3.182803 3.420720 3.954782 2.780859 13 O 3.180430 3.369775 3.188141 3.386259 3.559101 14 O 3.529009 3.496426 4.312575 4.793564 3.287155 15 O 4.261693 4.715617 3.470012 3.402519 4.821630 16 C 3.067999 3.887571 2.718255 3.405688 2.960259 17 H 3.905799 4.817892 3.378351 4.064956 3.684570 18 C 2.755598 3.456596 3.066934 3.889893 2.199812 19 H 3.410859 4.124967 3.888124 4.807888 2.440130 20 C 2.994519 2.715767 4.361960 4.993899 2.472981 21 H 3.090285 2.700436 4.362151 4.883630 2.787879 22 H 2.965585 2.437124 4.320333 4.813071 2.826451 23 H 4.015286 3.784818 5.376196 6.053085 3.292432 24 C 4.337587 4.963775 2.966299 2.674941 5.149331 25 H 4.310034 4.814980 2.959978 2.458151 5.282856 26 H 4.309585 4.803722 3.026485 2.579138 5.198228 27 H 5.358023 6.027166 3.994458 3.750437 6.069592 6 7 8 9 10 6 H 0.000000 7 C 2.583067 0.000000 8 H 1.973363 1.068841 0.000000 9 O 3.851314 1.364298 1.983847 0.000000 10 O 1.981031 4.166084 3.850825 5.523971 0.000000 11 C 4.029000 2.750831 3.405751 3.185290 4.801959 12 C 3.405177 3.738589 3.997985 4.770055 3.225710 13 O 4.146719 3.548208 4.141339 4.298519 4.308089 14 O 4.057578 4.811267 5.013525 5.911462 3.257126 15 O 5.035929 3.254682 4.059923 3.214475 5.927111 16 C 2.903600 2.125863 2.334811 2.825447 4.030407 17 H 3.336135 2.372024 2.354070 2.666527 4.758321 18 C 2.368906 2.900827 2.849845 3.956052 2.922697 19 H 2.367108 3.596869 3.240133 4.650353 2.794145 20 C 3.347233 5.157696 5.060647 6.512394 1.458392 21 H 3.759821 5.197787 5.260080 6.503936 2.108065 22 H 3.720579 5.304411 5.293623 6.630686 2.091453 23 H 3.997036 6.072332 5.854338 7.434319 2.018920 24 C 5.044074 2.466963 3.335181 1.454623 6.499955 25 H 5.242336 2.817807 3.673872 2.087155 6.603879 26 H 5.268865 2.786970 3.777014 2.113841 6.502465 27 H 5.848602 3.290500 3.995428 2.015681 7.427051 11 12 13 14 15 11 C 0.000000 12 C 2.288255 0.000000 13 O 1.388455 1.393265 0.000000 14 O 3.404321 1.191451 2.253023 0.000000 15 O 1.188644 3.407504 2.255406 4.450610 0.000000 16 C 1.477185 2.313582 2.296180 3.484326 2.434363 17 H 2.204627 3.302567 3.266036 4.441566 2.809690 18 C 2.316962 1.472518 2.296949 2.439808 3.482651 19 H 3.313945 2.206016 3.274830 2.823242 4.448825 20 C 5.364386 3.497857 4.525184 3.086648 6.453866 21 H 4.857637 2.837502 3.824039 2.202963 5.922829 22 H 5.787939 4.174659 4.978429 3.857342 6.788983 23 H 6.254288 4.241362 5.396100 3.665080 7.380011 24 C 3.516909 5.397271 4.584063 6.503374 3.104532 25 H 4.232907 5.872738 5.099405 6.901373 3.916248 26 H 2.897817 4.920791 3.904059 5.992648 2.266263 27 H 4.225257 6.251566 5.417601 7.392764 3.646569 16 17 18 19 20 16 C 0.000000 17 H 1.067498 0.000000 18 C 1.392028 2.198784 0.000000 19 H 2.200454 2.657825 1.066826 0.000000 20 C 4.938525 5.817788 3.783187 3.806262 0.000000 21 H 4.670760 5.635096 3.513661 3.689379 1.077491 22 H 5.465473 6.360479 4.479988 4.643897 1.080915 23 H 5.732121 6.549221 4.471560 4.268210 1.077000 24 C 3.740861 3.731305 4.917223 5.765989 7.280446 25 H 4.452275 4.571144 5.466489 6.318131 7.301175 26 H 3.531781 3.693466 4.699183 5.649696 7.134020 27 H 4.401389 4.159282 5.681488 6.467515 8.280677 21 22 23 24 25 21 H 0.000000 22 H 1.780976 0.000000 23 H 1.762477 1.762215 0.000000 24 C 7.156157 7.279277 8.280800 0.000000 25 H 7.256861 7.140598 8.323877 1.081858 0.000000 26 H 6.853862 7.177152 8.154717 1.079343 1.779836 27 H 8.160534 8.314295 9.259496 1.077089 1.764807 26 27 26 H 0.000000 27 H 1.760657 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.676524 1.263055 -0.789646 2 1 0 1.182757 1.129810 -1.724476 3 6 0 -0.702197 1.254394 -0.775952 4 1 0 -1.224199 1.119085 -1.701497 5 6 0 1.404526 1.265704 0.388815 6 1 0 0.985459 1.701472 1.269788 7 6 0 -1.405580 1.218538 0.420118 8 1 0 -0.987403 1.665720 1.296233 9 8 0 -2.763716 1.196540 0.547747 10 8 0 2.759375 1.279923 0.495189 11 6 0 -1.134689 -1.490148 0.024246 12 6 0 1.152711 -1.487208 0.086752 13 8 0 0.025808 -1.846933 -0.649369 14 8 0 2.240437 -1.851540 -0.235227 15 8 0 -2.208831 -1.841491 -0.344061 16 6 0 -0.715419 -0.649433 1.164197 17 1 0 -1.367141 -0.547258 2.003465 18 6 0 0.676207 -0.646047 1.197474 19 1 0 1.289824 -0.509211 2.059371 20 6 0 3.639573 0.876129 -0.595274 21 1 0 3.431943 -0.129940 -0.920394 22 1 0 3.558508 1.576378 -1.414700 23 1 0 4.630355 0.926518 -0.176061 24 6 0 -3.640794 0.903365 -0.575068 25 1 0 -3.580227 1.698316 -1.306369 26 1 0 -3.420658 -0.052091 -1.026316 27 1 0 -4.628974 0.879104 -0.147247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0367364 0.4931016 0.3861357 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.7445643176 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629526704 A.U. after 13 cycles Convg = 0.7703D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612463 0.000603037 -0.000736030 2 1 -0.000108286 0.000183978 0.000145948 3 6 0.000161077 0.001464834 -0.000969996 4 1 0.000188571 0.000134781 0.000099711 5 6 0.001495738 -0.000359636 0.001317876 6 1 -0.000180045 -0.000210288 0.000071627 7 6 -0.000644258 -0.000216889 0.000657205 8 1 -0.000316176 -0.000474154 0.000163966 9 8 0.003519717 -0.000995681 -0.004381048 10 8 -0.003164109 0.000980231 -0.005604680 11 6 -0.008401084 0.002272017 0.002646874 12 6 0.005431364 0.000327128 0.000229092 13 8 0.000520497 -0.000501524 -0.000406724 14 8 -0.007705984 -0.000275926 -0.003237882 15 8 0.010533740 -0.002693726 -0.005714148 16 6 -0.002230269 0.000779387 0.004685523 17 1 -0.000132247 -0.000082728 -0.000031687 18 6 0.000575969 -0.000420708 0.001459370 19 1 -0.000038340 -0.000030307 -0.000187936 20 6 0.000453001 -0.000568604 0.001365354 21 1 0.001341561 0.000845457 0.003461430 22 1 0.000029850 -0.000935902 0.000097691 23 1 -0.000045268 -0.000034185 0.000325258 24 6 0.000492868 -0.000923558 0.000483633 25 1 0.000327843 -0.000560332 -0.000088218 26 1 -0.001737491 0.002106206 0.003807641 27 1 0.000244225 -0.000412909 0.000340153 ------------------------------------------------------------------- Cartesian Forces: Max 0.010533740 RMS 0.002462045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010116083 RMS 0.001096250 Search for a saddle point. Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05523 -0.00221 0.00047 0.00314 0.00753 Eigenvalues --- 0.00861 0.00923 0.00936 0.01073 0.01404 Eigenvalues --- 0.01474 0.01763 0.01922 0.01997 0.02348 Eigenvalues --- 0.02411 0.02783 0.02972 0.03336 0.03575 Eigenvalues --- 0.03771 0.03833 0.03986 0.04053 0.04493 Eigenvalues --- 0.04563 0.04680 0.04833 0.04912 0.05098 Eigenvalues --- 0.05349 0.05786 0.06849 0.07826 0.08689 Eigenvalues --- 0.08831 0.09888 0.10538 0.11064 0.11310 Eigenvalues --- 0.11961 0.12566 0.13472 0.13957 0.14392 Eigenvalues --- 0.15346 0.15881 0.16572 0.16728 0.17309 Eigenvalues --- 0.20244 0.22306 0.24041 0.29749 0.29794 Eigenvalues --- 0.32667 0.33521 0.36047 0.36333 0.38809 Eigenvalues --- 0.40022 0.40090 0.40154 0.40313 0.40541 Eigenvalues --- 0.40631 0.40772 0.40930 0.41149 0.41627 Eigenvalues --- 0.44769 0.49354 0.54109 0.63697 0.70880 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D14 R26 1 0.54098 0.53884 0.16676 -0.16332 0.15008 D18 D82 D8 D84 D33 1 -0.11875 0.11680 0.11393 0.11329 0.11167 RFO step: Lambda0=4.880364954D-07 Lambda=-3.91702521D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.03119671 RMS(Int)= 0.00093073 Iteration 2 RMS(Cart)= 0.00101476 RMS(Int)= 0.00042852 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00042852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02468 -0.00015 0.00000 -0.00070 -0.00070 2.02398 R2 2.60559 0.00106 0.00000 0.00053 0.00079 2.60638 R3 2.61764 -0.00032 0.00000 0.00171 0.00181 2.61945 R4 2.02424 -0.00005 0.00000 0.00012 0.00012 2.02436 R5 2.62299 -0.00072 0.00000 0.00212 0.00229 2.62528 R6 2.01911 -0.00016 0.00000 -0.00031 -0.00031 2.01880 R7 2.56831 0.00149 0.00000 0.00875 0.00966 2.57797 R8 4.15704 -0.00198 0.00000 -0.03725 -0.03736 4.11968 R9 2.01982 -0.00008 0.00000 0.00016 0.00016 2.01998 R10 2.57815 0.00222 0.00000 0.00820 0.00843 2.58658 R11 4.01730 -0.00104 0.00000 0.02090 0.02085 4.03815 R12 2.74884 -0.00229 0.00000 -0.00723 -0.00718 2.74166 R13 2.75596 -0.00258 0.00000 -0.00230 -0.00171 2.75426 R14 2.62380 0.00046 0.00000 -0.00260 -0.00258 2.62122 R15 2.24621 0.01012 0.00000 0.02372 0.02390 2.27011 R16 2.79147 0.00213 0.00000 0.01486 0.01501 2.80649 R17 5.47608 0.00127 0.00000 0.09167 0.09147 5.56755 R18 2.63289 0.00073 0.00000 -0.00072 -0.00081 2.63208 R19 2.25152 0.00663 0.00000 0.00403 0.00361 2.25513 R20 2.78266 0.00209 0.00000 0.00792 0.00776 2.79041 R21 5.36210 0.00091 0.00000 0.13086 0.13095 5.49306 R22 4.16300 -0.00001 0.00000 0.10792 0.10822 4.27121 R23 4.28262 -0.00026 0.00000 0.10144 0.10154 4.38416 R24 2.01728 -0.00015 0.00000 -0.00046 -0.00046 2.01682 R25 2.63055 0.00068 0.00000 -0.00037 -0.00059 2.62996 R26 6.67410 0.00103 0.00000 0.07208 0.07195 6.74605 R27 2.01601 -0.00007 0.00000 -0.00060 -0.00060 2.01541 R28 6.63986 0.00034 0.00000 0.14791 0.14723 6.78709 R29 2.03616 -0.00131 0.00000 -0.00587 -0.00558 2.03059 R30 2.04263 0.00090 0.00000 0.00051 0.00051 2.04315 R31 2.03523 0.00008 0.00000 -0.00005 -0.00005 2.03518 R32 2.04442 0.00042 0.00000 -0.00017 -0.00017 2.04425 R33 2.03966 -0.00178 0.00000 -0.01370 -0.01388 2.02578 R34 2.03540 0.00010 0.00000 -0.00010 -0.00010 2.03530 A1 2.07184 -0.00004 0.00000 -0.00779 -0.00789 2.06395 A2 2.08773 -0.00048 0.00000 -0.00490 -0.00495 2.08278 A3 2.11424 0.00052 0.00000 0.01200 0.01216 2.12640 A4 2.07087 -0.00005 0.00000 -0.00775 -0.00784 2.06304 A5 2.11231 0.00058 0.00000 0.01300 0.01323 2.12554 A6 2.08787 -0.00050 0.00000 -0.00555 -0.00569 2.08218 A7 2.08991 0.00011 0.00000 -0.00468 -0.00476 2.08515 A8 2.20251 -0.00006 0.00000 -0.00238 -0.00279 2.19972 A9 1.70830 -0.00076 0.00000 0.00521 0.00462 1.71293 A10 1.89884 0.00016 0.00000 0.00494 0.00523 1.90406 A11 1.49220 0.00001 0.00000 0.00076 0.00093 1.49313 A12 1.88638 0.00043 0.00000 -0.00183 -0.00086 1.88552 A13 2.09123 -0.00030 0.00000 -0.01091 -0.01090 2.08033 A14 2.19628 -0.00014 0.00000 -0.00177 -0.00162 2.19466 A15 1.73127 -0.00105 0.00000 -0.01357 -0.01395 1.71732 A16 1.89604 0.00048 0.00000 0.01111 0.01100 1.90704 A17 1.52449 0.00011 0.00000 0.00152 0.00152 1.52601 A18 1.85071 0.00098 0.00000 0.01642 0.01652 1.86723 A19 2.13090 0.00022 0.00000 0.00369 0.00346 2.13436 A20 2.14151 0.00013 0.00000 0.00327 0.00094 2.14245 A21 2.12825 -0.00133 0.00000 -0.01124 -0.01125 2.11699 A22 1.85815 0.00018 0.00000 0.00099 0.00104 1.85919 A23 2.22809 0.00018 0.00000 -0.00105 -0.00122 2.22687 A24 2.29673 0.00115 0.00000 0.01020 0.01014 2.30687 A25 2.11376 -0.00011 0.00000 0.00021 -0.00016 2.11360 A26 1.85906 0.00010 0.00000 0.00199 0.00235 1.86140 A27 2.19649 0.00025 0.00000 -0.01313 -0.01259 2.18390 A28 2.31034 0.00001 0.00000 -0.00223 -0.00221 2.30812 A29 1.93195 0.00003 0.00000 0.00031 0.00001 1.93196 A30 1.70907 -0.00043 0.00000 -0.00494 -0.00505 1.70403 A31 1.56367 -0.00010 0.00000 -0.00697 -0.00691 1.55676 A32 1.90793 0.00060 0.00000 0.00995 0.00984 1.91778 A33 0.90920 -0.00078 0.00000 -0.01973 -0.01971 0.88949 A34 2.08049 -0.00001 0.00000 -0.00175 -0.00174 2.07875 A35 1.87924 -0.00019 0.00000 -0.00296 -0.00291 1.87633 A36 2.20348 0.00014 0.00000 0.00558 0.00556 2.20904 A37 1.57460 -0.00017 0.00000 -0.00575 -0.00572 1.56888 A38 2.46573 0.00002 0.00000 -0.00305 -0.00313 2.46259 A39 1.68305 -0.00013 0.00000 -0.01056 -0.01103 1.67202 A40 1.90108 0.00027 0.00000 0.00687 0.00729 1.90837 A41 1.56588 -0.00011 0.00000 -0.00444 -0.00458 1.56131 A42 0.91613 -0.00059 0.00000 -0.01385 -0.01426 0.90187 A43 1.87977 -0.00016 0.00000 -0.00036 -0.00050 1.87927 A44 2.09041 0.00003 0.00000 0.00067 0.00080 2.09122 A45 2.20761 0.00012 0.00000 0.00329 0.00334 2.21096 A46 2.44966 -0.00002 0.00000 -0.00631 -0.00598 2.44368 A47 1.58782 -0.00019 0.00000 0.00097 0.00057 1.58838 A48 1.94748 -0.00055 0.00000 -0.01273 -0.01328 1.93420 A49 1.92005 0.00041 0.00000 0.00799 0.00742 1.92747 A50 1.82474 -0.00005 0.00000 0.00228 0.00321 1.82795 A51 1.94088 0.00018 0.00000 0.00243 0.00314 1.94402 A52 1.91602 0.00010 0.00000 0.00100 0.00053 1.91654 A53 1.91109 -0.00010 0.00000 -0.00090 -0.00097 1.91012 A54 2.08784 0.00060 0.00000 -0.04403 -0.04495 2.04289 A55 0.75765 0.00185 0.00000 -0.02228 -0.02173 0.73591 A56 2.40397 0.00178 0.00000 -0.04494 -0.04593 2.35804 A57 1.67741 0.00020 0.00000 -0.03203 -0.03297 1.64444 A58 1.91763 0.00066 0.00000 0.01267 0.01267 1.93030 A59 1.95859 -0.00084 0.00000 -0.02925 -0.02959 1.92900 A60 1.82464 0.00021 0.00000 0.00859 0.00882 1.83346 A61 1.93525 0.00000 0.00000 0.00265 0.00262 1.93786 A62 1.91390 -0.00032 0.00000 -0.00346 -0.00356 1.91034 A63 1.91053 0.00031 0.00000 0.00935 0.00960 1.92013 A64 2.03602 0.00123 0.00000 0.01539 0.01519 2.05120 A65 0.75270 0.00267 0.00000 0.00064 0.00064 0.75334 A66 2.32150 0.00321 0.00000 0.02407 0.02379 2.34529 A67 1.61745 0.00090 0.00000 0.01745 0.01727 1.63472 D1 -0.00477 0.00005 0.00000 0.00516 0.00508 0.00031 D2 2.96947 0.00023 0.00000 0.00253 0.00238 2.97185 D3 -2.99905 0.00013 0.00000 0.01101 0.01078 -2.98827 D4 -0.02481 0.00031 0.00000 0.00837 0.00808 -0.01673 D5 2.79630 0.00037 0.00000 -0.00780 -0.00794 2.78835 D6 0.15402 -0.00019 0.00000 -0.00364 -0.00342 0.15060 D7 -1.92831 -0.00004 0.00000 -0.00457 -0.00489 -1.93320 D8 -0.49393 0.00033 0.00000 -0.01392 -0.01393 -0.50786 D9 -3.13621 -0.00023 0.00000 -0.00976 -0.00941 3.13756 D10 1.06465 -0.00008 0.00000 -0.01069 -0.01088 1.05377 D11 0.52858 -0.00037 0.00000 0.00890 0.00882 0.53739 D12 -3.13215 -0.00014 0.00000 0.00795 0.00800 -3.12415 D13 -1.08095 0.00017 0.00000 0.01701 0.01692 -1.06403 D14 -2.78198 -0.00015 0.00000 0.00605 0.00591 -2.77607 D15 -0.15952 0.00008 0.00000 0.00511 0.00509 -0.15443 D16 1.89168 0.00039 0.00000 0.01416 0.01402 1.90570 D17 -0.34769 0.00180 0.00000 0.07728 0.07658 -0.27112 D18 -3.03463 0.00130 0.00000 0.08313 0.08286 -2.95177 D19 1.65389 0.00108 0.00000 0.08127 0.08038 1.73427 D20 1.05196 -0.00003 0.00000 0.01714 0.01702 1.06898 D21 -0.88940 0.00013 0.00000 0.02013 0.02031 -0.86910 D22 -3.13782 -0.00003 0.00000 0.01663 0.01670 -3.12112 D23 1.54934 0.00011 0.00000 0.01166 0.01200 1.56134 D24 3.13656 0.00009 0.00000 0.01244 0.01227 -3.13436 D25 1.19520 0.00025 0.00000 0.01543 0.01556 1.21075 D26 -1.05322 0.00009 0.00000 0.01193 0.01195 -1.04128 D27 -2.64924 0.00023 0.00000 0.00696 0.00725 -2.64200 D28 -1.25616 0.00027 0.00000 0.01783 0.01804 -1.23811 D29 3.08567 0.00043 0.00000 0.02082 0.02133 3.10700 D30 0.83725 0.00027 0.00000 0.01732 0.01772 0.85497 D31 -0.75877 0.00041 0.00000 0.01235 0.01302 -0.74575 D32 0.25006 -0.00120 0.00000 -0.03838 -0.03869 0.21137 D33 2.92011 -0.00116 0.00000 -0.04432 -0.04454 2.87557 D34 -1.74615 -0.00055 0.00000 -0.03352 -0.03347 -1.77962 D35 -0.99975 -0.00031 0.00000 -0.00948 -0.00939 -1.00914 D36 -3.08451 -0.00026 0.00000 -0.00627 -0.00627 -3.09078 D37 0.95390 -0.00053 0.00000 -0.01198 -0.01196 0.94195 D38 -1.50334 -0.00039 0.00000 -0.00784 -0.00773 -1.51107 D39 -3.09042 0.00002 0.00000 0.00187 0.00190 -3.08852 D40 1.10801 0.00007 0.00000 0.00508 0.00503 1.11304 D41 -1.13677 -0.00020 0.00000 -0.00063 -0.00066 -1.13742 D42 2.68917 -0.00006 0.00000 0.00351 0.00357 2.69274 D43 1.29675 -0.00056 0.00000 -0.01092 -0.01093 1.28582 D44 -0.78801 -0.00051 0.00000 -0.00772 -0.00781 -0.79581 D45 -3.03278 -0.00078 0.00000 -0.01343 -0.01349 -3.04627 D46 0.79316 -0.00064 0.00000 -0.00929 -0.00926 0.78389 D47 -1.16924 0.00035 0.00000 0.05003 0.05005 -1.11919 D48 0.99238 0.00024 0.00000 0.04203 0.04167 1.03405 D49 3.06140 0.00030 0.00000 0.04329 0.04308 3.10448 D50 -0.99787 -0.00072 0.00000 -0.10939 -0.11065 -1.10851 D51 1.16492 -0.00058 0.00000 -0.10947 -0.11066 1.05426 D52 -3.06778 -0.00053 0.00000 -0.10542 -0.10640 3.10901 D53 -2.98380 0.00021 0.00000 -0.00417 -0.00427 -2.98808 D54 0.16880 0.00021 0.00000 0.00029 0.00024 0.16904 D55 2.28586 -0.00039 0.00000 -0.01330 -0.01331 2.27255 D56 1.87915 0.00029 0.00000 0.00753 0.00732 1.88647 D57 -2.76364 -0.00007 0.00000 -0.00368 -0.00384 -2.76748 D58 -0.09756 -0.00014 0.00000 -0.00044 -0.00051 -0.09807 D59 -1.24995 0.00031 0.00000 0.01279 0.01273 -1.23723 D60 0.39044 -0.00004 0.00000 0.00158 0.00156 0.39201 D61 3.05652 -0.00011 0.00000 0.00483 0.00490 3.06142 D62 -2.05073 0.00045 0.00000 0.02551 0.02581 -2.02493 D63 2.97736 -0.00013 0.00000 0.00225 0.00244 2.97980 D64 -0.17195 -0.00020 0.00000 -0.00016 -0.00006 -0.17201 D65 -2.31513 0.00071 0.00000 -0.00740 -0.00741 -2.32254 D66 -1.85387 -0.00010 0.00000 -0.00352 -0.00389 -1.85776 D67 0.10518 0.00009 0.00000 -0.00032 -0.00044 0.10474 D68 2.79969 0.00009 0.00000 0.00767 0.00770 2.80739 D69 1.27878 -0.00018 0.00000 -0.00628 -0.00677 1.27201 D70 -3.04536 0.00002 0.00000 -0.00308 -0.00332 -3.04868 D71 -0.35085 0.00002 0.00000 0.00490 0.00482 -0.34602 D72 1.95922 -0.00050 0.00000 -0.02716 -0.02799 1.93123 D73 -0.03708 0.00023 0.00000 -0.00612 -0.00626 -0.04335 D74 -1.84380 0.00034 0.00000 0.00318 0.00348 -1.84032 D75 1.78341 0.00038 0.00000 -0.00453 -0.00443 1.77898 D76 -0.97049 0.00084 0.00000 0.00501 0.00516 -0.96533 D77 1.80189 -0.00009 0.00000 -0.00886 -0.00917 1.79272 D78 -0.00482 0.00002 0.00000 0.00045 0.00057 -0.00425 D79 -2.66080 0.00006 0.00000 -0.00726 -0.00733 -2.66813 D80 0.86848 0.00053 0.00000 0.00227 0.00225 0.87074 D81 -1.85813 -0.00023 0.00000 -0.00815 -0.00836 -1.86648 D82 2.61834 -0.00012 0.00000 0.00116 0.00139 2.61973 D83 -0.03763 -0.00008 0.00000 -0.00655 -0.00652 -0.04415 D84 -2.79154 0.00039 0.00000 0.00298 0.00307 -2.78847 D85 0.88577 -0.00032 0.00000 -0.02473 -0.02492 0.86085 D86 -0.92094 -0.00021 0.00000 -0.01543 -0.01518 -0.93612 D87 2.70627 -0.00017 0.00000 -0.02314 -0.02308 2.68318 D88 -0.04764 0.00030 0.00000 -0.01360 -0.01350 -0.06113 D89 2.90510 0.00033 0.00000 -0.00142 -0.00137 2.90373 D90 -0.55691 0.00013 0.00000 0.02175 0.02187 -0.53504 D91 -1.81928 0.00034 0.00000 -0.00604 -0.00589 -1.82517 D92 1.00190 0.00013 0.00000 0.01713 0.01735 1.01925 D93 1.63996 0.00037 0.00000 0.00559 0.00565 1.64561 D94 -1.82205 0.00016 0.00000 0.02876 0.02889 -1.79316 D95 -2.90721 -0.00053 0.00000 -0.00912 -0.00824 -2.91545 D96 0.48023 0.00002 0.00000 -0.03687 -0.03797 0.44226 D97 -1.62603 -0.00086 0.00000 -0.00900 -0.00817 -1.63420 D98 1.76140 -0.00031 0.00000 -0.03676 -0.03790 1.72350 D99 1.82444 -0.00052 0.00000 -0.00233 -0.00149 1.82295 D100 -1.07131 0.00003 0.00000 -0.03008 -0.03122 -1.10253 D101 0.14738 0.00080 0.00000 0.07213 0.07169 0.21907 D102 -0.18390 -0.00084 0.00000 0.10896 0.10710 -0.07680 D103 0.06742 0.00073 0.00000 0.06183 0.06116 0.12858 D104 -2.00362 0.00054 0.00000 0.06921 0.06941 -1.93421 D105 -2.33490 -0.00110 0.00000 0.10604 0.10482 -2.23008 D106 -2.08358 0.00046 0.00000 0.05890 0.05888 -2.02470 D107 2.16196 0.00049 0.00000 0.06807 0.06820 2.23016 D108 1.83068 -0.00115 0.00000 0.10491 0.10361 1.93429 D109 2.08200 0.00041 0.00000 0.05777 0.05767 2.13967 D110 -0.07370 -0.00089 0.00000 -0.03607 -0.03587 -0.10958 D111 0.26316 0.00120 0.00000 -0.04388 -0.04400 0.21916 D112 -0.03573 -0.00079 0.00000 -0.02950 -0.02916 -0.06489 D113 2.07806 -0.00065 0.00000 -0.03881 -0.03878 2.03928 D114 2.41492 0.00145 0.00000 -0.04662 -0.04690 2.36802 D115 2.11603 -0.00054 0.00000 -0.03224 -0.03207 2.08397 D116 -2.09131 -0.00085 0.00000 -0.03526 -0.03515 -2.12646 D117 -1.75445 0.00125 0.00000 -0.04307 -0.04327 -1.79772 D118 -2.05334 -0.00075 0.00000 -0.02869 -0.02844 -2.08178 Item Value Threshold Converged? Maximum Force 0.010116 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.185876 0.001800 NO RMS Displacement 0.031207 0.001200 NO Predicted change in Energy=-1.755985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686110 -0.703618 0.237491 2 1 0 -1.193713 -1.548721 -0.181173 3 6 0 0.693122 -0.705515 0.239462 4 1 0 1.198826 -1.552456 -0.178298 5 6 0 -1.416210 0.420357 0.591127 6 1 0 -1.003018 1.118108 1.286603 7 6 0 1.425941 0.425340 0.577285 8 1 0 1.019116 1.119162 1.281348 9 8 0 2.791405 0.519686 0.587655 10 8 0 -2.776644 0.518861 0.615044 11 6 0 1.127454 0.892257 -2.126043 12 6 0 -1.157523 0.977227 -2.093378 13 8 0 -0.040305 0.375791 -2.667912 14 8 0 -2.251320 0.793752 -2.533899 15 8 0 2.202535 0.624516 -2.590383 16 6 0 0.722101 1.725610 -0.965517 17 1 0 1.387432 2.481259 -0.611445 18 6 0 -0.668766 1.771037 -0.948216 19 1 0 -1.275754 2.549882 -0.545221 20 6 0 -3.648833 -0.446830 -0.041465 21 1 0 -3.496344 -0.437940 -1.105092 22 1 0 -3.495960 -1.434711 0.370465 23 1 0 -4.647224 -0.113769 0.186914 24 6 0 3.642880 -0.494455 -0.005133 25 1 0 3.533283 -1.435812 0.516464 26 1 0 3.424693 -0.605251 -1.048829 27 1 0 4.647043 -0.127263 0.124599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071046 0.000000 3 C 1.379235 2.109046 0.000000 4 H 2.108646 2.392543 1.071246 0.000000 5 C 1.386155 2.126787 2.416720 3.364880 0.000000 6 H 2.125971 3.050034 2.701666 3.758452 1.068302 7 C 2.418835 3.366713 1.389237 2.129357 2.842188 8 H 2.705542 3.762071 2.126321 3.049656 2.625936 9 O 3.702999 4.555280 2.454618 2.723374 4.208789 10 O 2.450986 2.722964 3.698572 4.552374 1.364205 11 C 3.379663 3.889564 2.887410 3.126568 3.751789 12 C 2.912116 3.168320 3.420329 3.952115 2.753832 13 O 3.166001 3.349324 3.187470 3.384046 3.537858 14 O 3.517471 3.484399 4.313824 4.791353 3.256166 15 O 4.255007 4.696994 3.472079 3.400705 4.822758 16 C 3.054740 3.873859 2.713519 3.404805 2.949440 17 H 3.894061 4.805016 3.370703 4.061286 3.681562 18 C 2.744107 3.447422 3.065719 3.889252 2.180042 19 H 3.397879 4.115557 3.884561 4.804930 2.417828 20 C 2.986885 2.694680 4.358717 4.974025 2.477255 21 H 3.125785 2.718377 4.408067 4.913829 2.817942 22 H 2.906447 2.370157 4.254091 4.728215 2.795591 23 H 4.005110 3.757834 5.373288 6.031542 3.299718 24 C 4.340826 4.953292 2.967397 2.668849 5.175596 25 H 4.291527 4.779532 2.945603 2.438439 5.286626 26 H 4.308480 4.792978 3.021792 2.570896 5.213029 27 H 5.365394 6.019009 3.997632 3.743410 6.105781 6 7 8 9 10 6 H 0.000000 7 C 2.623529 0.000000 8 H 2.022141 1.068925 0.000000 9 O 3.904394 1.368760 1.995393 0.000000 10 O 1.988928 4.203794 3.900271 5.568117 0.000000 11 C 4.029401 2.759544 3.416655 3.204949 4.784867 12 C 3.386442 3.756501 4.018293 4.794926 3.188604 13 O 4.137154 3.561409 4.155915 4.317176 4.276192 14 O 4.032332 4.830884 5.035648 5.937027 3.204273 15 O 5.054723 3.267551 4.078658 3.233834 5.922681 16 C 2.901231 2.136898 2.346146 2.854578 4.024379 17 H 3.342906 2.375156 2.360854 2.693836 4.763906 18 C 2.352118 2.919905 2.871383 3.987175 2.907727 19 H 2.340928 3.615640 3.263394 4.684751 2.779196 20 C 3.348601 5.186218 5.098226 6.542676 1.457490 21 H 3.789217 5.273000 5.339386 6.581659 2.095783 22 H 3.683877 5.265707 5.266676 6.587701 2.096110 23 H 4.000884 6.109530 5.901298 7.476301 2.020542 24 C 5.084616 2.469829 3.338103 1.450824 6.528531 25 H 5.262475 2.812201 3.665238 2.092707 6.606484 26 H 5.294227 2.775135 3.766978 2.084374 6.518334 27 H 5.901220 3.299363 4.006682 2.018999 7.467874 11 12 13 14 15 11 C 0.000000 12 C 2.286790 0.000000 13 O 1.387091 1.392836 0.000000 14 O 3.404727 1.193362 2.254161 0.000000 15 O 1.201290 3.414881 2.257921 4.457428 0.000000 16 C 1.485129 2.316276 2.302482 3.488469 2.458513 17 H 2.210548 3.306816 3.271159 4.447923 2.833387 18 C 2.320762 1.476623 2.301963 2.444168 3.500799 19 H 3.319959 2.209980 3.280065 2.826758 4.470819 20 C 5.380663 3.527734 4.538326 3.115174 6.471729 21 H 4.918462 2.906800 3.879275 2.260229 5.984323 22 H 5.746588 4.166083 4.944816 3.866588 6.743877 23 H 6.301489 4.309062 5.441820 3.737214 7.428166 24 C 3.570518 5.437875 4.627481 6.541845 3.163891 25 H 4.265062 5.885379 5.117879 6.909218 3.958324 26 H 2.946223 4.959035 3.948429 6.031565 2.319997 27 H 4.300269 6.311284 5.479271 7.450053 3.729868 16 17 18 19 20 16 C 0.000000 17 H 1.067257 0.000000 18 C 1.391716 2.201312 0.000000 19 H 2.201703 2.664893 1.066508 0.000000 20 C 4.967739 5.853421 3.823863 3.855587 0.000000 21 H 4.742964 5.711101 3.591572 3.764513 1.074540 22 H 5.437326 6.336125 4.473116 4.652394 1.081187 23 H 5.791465 6.617297 4.546333 4.358655 1.076973 24 C 3.792358 3.782795 4.961064 5.809703 7.291959 25 H 4.482588 4.606549 5.485105 6.335595 7.271324 26 H 3.569855 3.724014 4.734266 5.683546 7.146653 27 H 4.475116 4.239247 5.745633 6.534163 8.303689 21 22 23 24 25 21 H 0.000000 22 H 1.780680 0.000000 23 H 1.760367 1.761814 0.000000 24 C 7.223686 7.210284 8.301063 0.000000 25 H 7.282915 7.030758 8.293196 1.081770 0.000000 26 H 6.923288 7.113215 8.180738 1.071999 1.775320 27 H 8.241566 8.250961 9.294486 1.077034 1.762476 26 27 26 H 0.000000 27 H 1.760552 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.665769 1.261707 -0.757323 2 1 0 1.165097 1.139364 -1.696921 3 6 0 -0.713381 1.252940 -0.744820 4 1 0 -1.227302 1.123784 -1.675826 5 6 0 1.407683 1.243363 0.413425 6 1 0 0.999731 1.675859 1.301001 7 6 0 -1.434110 1.205491 0.441889 8 1 0 -1.022200 1.654062 1.320361 9 8 0 -2.798378 1.174024 0.548126 10 8 0 2.769078 1.245617 0.500916 11 6 0 -1.117739 -1.502700 0.016807 12 6 0 1.167921 -1.480295 0.085108 13 8 0 0.046195 -1.841468 -0.657371 14 8 0 2.261432 -1.830104 -0.240438 15 8 0 -2.193830 -1.865812 -0.374697 16 6 0 -0.707704 -0.666264 1.173463 17 1 0 -1.365527 -0.577806 2.009215 18 6 0 0.683514 -0.653059 1.208250 19 1 0 1.297961 -0.515295 2.069013 20 6 0 3.632599 0.939448 -0.632605 21 1 0 3.485072 -0.072400 -0.962809 22 1 0 3.466011 1.644340 -1.435314 23 1 0 4.633864 1.057483 -0.253914 24 6 0 -3.659251 0.929671 -0.593837 25 1 0 -3.563330 1.725735 -1.319997 26 1 0 -3.437659 -0.022005 -1.034735 27 1 0 -4.659516 0.927007 -0.194506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0342215 0.4892051 0.3843154 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1069.7752851156 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630022942 A.U. after 13 cycles Convg = 0.3943D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241235 -0.000085081 -0.000424394 2 1 -0.000080974 -0.000054908 -0.000175320 3 6 0.000603132 0.000845442 -0.001174001 4 1 0.000142316 -0.000045660 0.000040299 5 6 0.001320894 -0.001094991 0.002068040 6 1 -0.000472095 0.000287875 0.000523037 7 6 -0.001254911 -0.002239516 0.001017420 8 1 0.000746458 0.000873478 -0.000104683 9 8 -0.002531146 0.001698540 0.000265970 10 8 0.000212256 0.000395067 -0.003133660 11 6 0.010447405 -0.002567026 -0.004232834 12 6 0.000516309 0.000647465 -0.000521479 13 8 0.000089916 0.001028494 0.001085677 14 8 -0.003843541 0.000337599 -0.000952720 15 8 -0.009209840 0.003685199 0.005627248 16 6 0.002255529 -0.001787711 -0.000229016 17 1 -0.000376725 0.000421155 -0.000184497 18 6 0.000071601 -0.002880679 -0.000271285 19 1 0.000134142 0.000613712 -0.000905712 20 6 0.001166307 0.000951644 0.001583452 21 1 0.001542291 -0.000198392 0.000411735 22 1 0.000203116 -0.000570286 0.000082232 23 1 0.000106329 0.000387687 0.000540138 24 6 -0.000555514 -0.000384265 0.001287539 25 1 -0.000520590 -0.000305105 0.000410068 26 1 -0.000308549 -0.000406155 -0.002684346 27 1 -0.000162879 0.000446418 0.000051090 ------------------------------------------------------------------- Cartesian Forces: Max 0.010447405 RMS 0.002103597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009906253 RMS 0.000914235 Search for a saddle point. Step number 24 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05523 -0.00173 0.00041 0.00312 0.00762 Eigenvalues --- 0.00861 0.00927 0.00943 0.01107 0.01402 Eigenvalues --- 0.01467 0.01763 0.01923 0.01996 0.02349 Eigenvalues --- 0.02412 0.02775 0.02961 0.03345 0.03581 Eigenvalues --- 0.03764 0.03886 0.03986 0.04063 0.04503 Eigenvalues --- 0.04637 0.04698 0.04817 0.04903 0.05151 Eigenvalues --- 0.05408 0.05772 0.06870 0.07834 0.08703 Eigenvalues --- 0.08929 0.09932 0.10552 0.11068 0.11295 Eigenvalues --- 0.11991 0.12549 0.13479 0.13926 0.14386 Eigenvalues --- 0.15292 0.15881 0.16505 0.16640 0.17310 Eigenvalues --- 0.20291 0.22273 0.24032 0.29779 0.29861 Eigenvalues --- 0.32653 0.33542 0.36105 0.36387 0.38814 Eigenvalues --- 0.40021 0.40091 0.40154 0.40313 0.40541 Eigenvalues --- 0.40632 0.40772 0.40931 0.41150 0.41630 Eigenvalues --- 0.44774 0.49442 0.54098 0.64268 0.70918 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 R26 1 -0.54012 -0.53989 -0.16709 0.16301 -0.14801 D18 D82 D8 D33 D84 1 0.12401 -0.11694 -0.11504 -0.11473 -0.11193 RFO step: Lambda0=1.211280674D-05 Lambda=-2.55469792D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.03042214 RMS(Int)= 0.00114938 Iteration 2 RMS(Cart)= 0.00128515 RMS(Int)= 0.00051018 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00051018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02398 0.00015 0.00000 -0.00022 -0.00022 2.02377 R2 2.60638 -0.00114 0.00000 -0.00029 -0.00006 2.60631 R3 2.61945 -0.00057 0.00000 -0.00063 -0.00044 2.61901 R4 2.02436 0.00009 0.00000 -0.00058 -0.00058 2.02378 R5 2.62528 -0.00129 0.00000 -0.00918 -0.00914 2.61614 R6 2.01880 0.00035 0.00000 0.00082 0.00082 2.01961 R7 2.57797 -0.00107 0.00000 0.00088 0.00135 2.57932 R8 4.11968 -0.00019 0.00000 0.00735 0.00699 4.12667 R9 2.01998 0.00021 0.00000 0.00011 0.00011 2.02008 R10 2.58658 -0.00201 0.00000 -0.00829 -0.00831 2.57827 R11 4.03815 -0.00007 0.00000 0.00295 0.00236 4.04052 R12 2.74166 0.00099 0.00000 0.00589 0.00593 2.74759 R13 2.75426 -0.00171 0.00000 -0.00470 -0.00451 2.74975 R14 2.62122 0.00052 0.00000 0.01165 0.01166 2.63288 R15 2.27011 -0.00991 0.00000 -0.02909 -0.02978 2.24032 R16 2.80649 -0.00110 0.00000 -0.01309 -0.01348 2.79300 R17 5.56755 -0.00182 0.00000 0.10871 0.10884 5.67639 R18 2.63208 0.00029 0.00000 -0.00035 -0.00037 2.63170 R19 2.25513 0.00287 0.00000 0.00561 0.00550 2.26062 R20 2.79041 0.00020 0.00000 0.00528 0.00537 2.79578 R21 5.49306 -0.00037 0.00000 0.10531 0.10543 5.59849 R22 4.27121 -0.00004 0.00000 0.10892 0.10906 4.38027 R23 4.38416 0.00058 0.00000 0.09812 0.09851 4.48267 R24 2.01682 0.00000 0.00000 0.00017 0.00017 2.01699 R25 2.62996 -0.00059 0.00000 -0.00557 -0.00579 2.62417 R26 6.74605 -0.00144 0.00000 0.10294 0.10315 6.84919 R27 2.01541 0.00003 0.00000 0.00069 0.00069 2.01610 R28 6.78709 -0.00094 0.00000 0.09124 0.09086 6.87795 R29 2.03059 0.00041 0.00000 0.00221 0.00248 2.03306 R30 2.04315 0.00058 0.00000 0.00036 0.00036 2.04351 R31 2.03518 0.00014 0.00000 0.00031 0.00031 2.03549 R32 2.04425 0.00052 0.00000 0.00101 0.00101 2.04526 R33 2.02578 0.00160 0.00000 0.01640 0.01694 2.04273 R34 2.03530 0.00001 0.00000 0.00001 0.00001 2.03531 A1 2.06395 0.00041 0.00000 0.00219 0.00195 2.06590 A2 2.08278 0.00033 0.00000 0.00462 0.00445 2.08723 A3 2.12640 -0.00072 0.00000 -0.00985 -0.00969 2.11672 A4 2.06304 0.00042 0.00000 0.00555 0.00551 2.06854 A5 2.12554 -0.00049 0.00000 -0.01116 -0.01108 2.11446 A6 2.08218 0.00012 0.00000 0.00733 0.00723 2.08941 A7 2.08515 0.00054 0.00000 0.01487 0.01473 2.09988 A8 2.19972 -0.00030 0.00000 -0.00444 -0.00483 2.19489 A9 1.71293 0.00036 0.00000 0.00787 0.00709 1.72002 A10 1.90406 -0.00024 0.00000 -0.00355 -0.00320 1.90086 A11 1.49313 0.00016 0.00000 0.01053 0.01081 1.50394 A12 1.88552 -0.00042 0.00000 -0.02936 -0.02896 1.85656 A13 2.08033 0.00078 0.00000 0.01072 0.01062 2.09094 A14 2.19466 -0.00021 0.00000 0.00404 0.00396 2.19863 A15 1.71732 0.00053 0.00000 0.00574 0.00500 1.72232 A16 1.90704 -0.00050 0.00000 -0.00266 -0.00281 1.90423 A17 1.52601 -0.00010 0.00000 -0.00549 -0.00502 1.52099 A18 1.86723 -0.00054 0.00000 -0.02557 -0.02533 1.84190 A19 2.13436 -0.00024 0.00000 -0.01078 -0.01200 2.12235 A20 2.14245 0.00002 0.00000 -0.01410 -0.01685 2.12560 A21 2.11699 0.00176 0.00000 0.01298 0.01280 2.12980 A22 1.85919 -0.00046 0.00000 0.00033 0.00050 1.85969 A23 2.22687 -0.00056 0.00000 -0.00550 -0.00524 2.22163 A24 2.30687 -0.00130 0.00000 -0.01327 -0.01327 2.29359 A25 2.11360 0.00053 0.00000 0.00604 0.00578 2.11938 A26 1.86140 -0.00096 0.00000 -0.00640 -0.00627 1.85514 A27 2.18390 0.00033 0.00000 0.00406 0.00435 2.18825 A28 2.30812 0.00043 0.00000 0.00039 0.00051 2.30864 A29 1.93196 0.00054 0.00000 0.00026 0.00000 1.93196 A30 1.70403 0.00024 0.00000 0.00225 0.00167 1.70570 A31 1.55676 0.00049 0.00000 0.01003 0.01012 1.56689 A32 1.91778 -0.00075 0.00000 -0.01305 -0.01294 1.90484 A33 0.88949 0.00032 0.00000 0.00004 -0.00016 0.88934 A34 2.07875 -0.00017 0.00000 0.00381 0.00389 2.08264 A35 1.87633 0.00046 0.00000 0.00206 0.00214 1.87848 A36 2.20904 -0.00030 0.00000 -0.00538 -0.00541 2.20363 A37 1.56888 0.00062 0.00000 0.00654 0.00631 1.57519 A38 2.46259 -0.00043 0.00000 -0.00462 -0.00443 2.45816 A39 1.67202 0.00031 0.00000 0.00710 0.00658 1.67860 A40 1.90837 -0.00033 0.00000 0.00001 0.00038 1.90876 A41 1.56131 0.00027 0.00000 -0.00043 -0.00041 1.56089 A42 0.90187 -0.00002 0.00000 -0.00279 -0.00330 0.89857 A43 1.87927 0.00041 0.00000 0.00456 0.00442 1.88370 A44 2.09122 -0.00022 0.00000 -0.00521 -0.00507 2.08615 A45 2.21096 -0.00032 0.00000 -0.00253 -0.00252 2.20844 A46 2.44368 0.00004 0.00000 0.00523 0.00539 2.44906 A47 1.58838 0.00016 0.00000 -0.00430 -0.00450 1.58388 A48 1.93420 0.00044 0.00000 -0.00082 -0.00217 1.93204 A49 1.92747 -0.00034 0.00000 0.00254 0.00242 1.92990 A50 1.82795 -0.00031 0.00000 0.00264 0.00363 1.83158 A51 1.94402 0.00007 0.00000 -0.00701 -0.00636 1.93766 A52 1.91654 0.00007 0.00000 0.00569 0.00566 1.92220 A53 1.91012 0.00005 0.00000 -0.00240 -0.00252 1.90760 A54 2.04289 -0.00061 0.00000 -0.04424 -0.04508 1.99780 A55 0.73591 0.00093 0.00000 -0.01028 -0.00998 0.72594 A56 2.35804 0.00001 0.00000 -0.03932 -0.04043 2.31761 A57 1.64444 -0.00078 0.00000 -0.03721 -0.03794 1.60650 A58 1.93030 -0.00027 0.00000 -0.00921 -0.00958 1.92072 A59 1.92900 0.00002 0.00000 0.02682 0.02705 1.95605 A60 1.83346 -0.00020 0.00000 -0.00663 -0.00640 1.82706 A61 1.93786 0.00026 0.00000 -0.00698 -0.00668 1.93118 A62 1.91034 0.00019 0.00000 0.00242 0.00238 1.91272 A63 1.92013 -0.00003 0.00000 -0.00651 -0.00692 1.91321 A64 2.05120 -0.00056 0.00000 -0.06351 -0.06370 1.98750 A65 0.75334 -0.00231 0.00000 -0.02732 -0.02701 0.72633 A66 2.34529 -0.00266 0.00000 -0.07353 -0.07372 2.27157 A67 1.63472 -0.00046 0.00000 -0.05360 -0.05378 1.58094 D1 0.00031 -0.00016 0.00000 -0.00365 -0.00377 -0.00347 D2 2.97185 0.00019 0.00000 0.00880 0.00858 2.98043 D3 -2.98827 -0.00032 0.00000 0.01892 0.01875 -2.96952 D4 -0.01673 0.00003 0.00000 0.03138 0.03110 0.01438 D5 2.78835 -0.00006 0.00000 -0.00916 -0.00933 2.77903 D6 0.15060 -0.00002 0.00000 -0.02587 -0.02605 0.12455 D7 -1.93320 0.00040 0.00000 0.00951 0.00948 -1.92372 D8 -0.50786 0.00010 0.00000 -0.03220 -0.03235 -0.54022 D9 3.13756 0.00014 0.00000 -0.04890 -0.04907 3.08849 D10 1.05377 0.00056 0.00000 -0.01353 -0.01354 1.04023 D11 0.53739 -0.00043 0.00000 -0.03218 -0.03222 0.50518 D12 -3.12415 -0.00037 0.00000 -0.00368 -0.00349 -3.12764 D13 -1.06403 -0.00074 0.00000 -0.03082 -0.03102 -1.09505 D14 -2.77607 -0.00005 0.00000 -0.01979 -0.01991 -2.79597 D15 -0.15443 0.00001 0.00000 0.00871 0.00882 -0.14561 D16 1.90570 -0.00036 0.00000 -0.01843 -0.01871 1.88699 D17 -0.27112 0.00079 0.00000 0.09494 0.09418 -0.17694 D18 -2.95177 0.00063 0.00000 0.07511 0.07456 -2.87721 D19 1.73427 0.00068 0.00000 0.07503 0.07385 1.80812 D20 1.06898 -0.00020 0.00000 -0.00460 -0.00478 1.06419 D21 -0.86910 -0.00070 0.00000 -0.01251 -0.01244 -0.88154 D22 -3.12112 -0.00038 0.00000 -0.00955 -0.00961 -3.13074 D23 1.56134 -0.00038 0.00000 -0.00450 -0.00429 1.55705 D24 -3.13436 0.00036 0.00000 0.01161 0.01149 -3.12287 D25 1.21075 -0.00014 0.00000 0.00370 0.00383 1.21458 D26 -1.04128 0.00018 0.00000 0.00666 0.00666 -1.03461 D27 -2.64200 0.00018 0.00000 0.01172 0.01198 -2.63002 D28 -1.23811 0.00015 0.00000 0.01041 0.01059 -1.22752 D29 3.10700 -0.00035 0.00000 0.00250 0.00293 3.10993 D30 0.85497 -0.00003 0.00000 0.00546 0.00576 0.86073 D31 -0.74575 -0.00003 0.00000 0.01051 0.01108 -0.73467 D32 0.21137 -0.00026 0.00000 -0.06765 -0.06734 0.14403 D33 2.87557 0.00011 0.00000 -0.03832 -0.03797 2.83760 D34 -1.77962 -0.00036 0.00000 -0.05467 -0.05356 -1.83318 D35 -1.00914 0.00030 0.00000 0.01078 0.01092 -0.99822 D36 -3.09078 0.00039 0.00000 0.00533 0.00536 -3.08542 D37 0.94195 0.00070 0.00000 0.01027 0.01029 0.95224 D38 -1.51107 0.00079 0.00000 0.00562 0.00527 -1.50580 D39 -3.08852 -0.00049 0.00000 0.00055 0.00076 -3.08776 D40 1.11304 -0.00040 0.00000 -0.00490 -0.00480 1.10824 D41 -1.13742 -0.00009 0.00000 0.00004 0.00013 -1.13729 D42 2.69274 0.00000 0.00000 -0.00461 -0.00489 2.68785 D43 1.28582 0.00009 0.00000 0.00656 0.00646 1.29228 D44 -0.79581 0.00018 0.00000 0.00111 0.00090 -0.79491 D45 -3.04627 0.00049 0.00000 0.00605 0.00583 -3.04044 D46 0.78389 0.00059 0.00000 0.00140 0.00081 0.78470 D47 -1.11919 0.00016 0.00000 0.06936 0.06995 -1.04924 D48 1.03405 0.00032 0.00000 0.07273 0.07355 1.10760 D49 3.10448 0.00018 0.00000 0.07492 0.07548 -3.10322 D50 -1.10851 -0.00079 0.00000 -0.12708 -0.12774 -1.23625 D51 1.05426 -0.00064 0.00000 -0.13483 -0.13570 0.91857 D52 3.10901 -0.00092 0.00000 -0.13492 -0.13543 2.97358 D53 -2.98808 -0.00019 0.00000 -0.00342 -0.00377 -2.99185 D54 0.16904 0.00001 0.00000 -0.00527 -0.00539 0.16364 D55 2.27255 -0.00036 0.00000 -0.00182 -0.00150 2.27106 D56 1.88647 -0.00048 0.00000 -0.00649 -0.00644 1.88002 D57 -2.76748 0.00019 0.00000 0.00703 0.00691 -2.76058 D58 -0.09807 0.00010 0.00000 0.00621 0.00634 -0.09173 D59 -1.23723 -0.00029 0.00000 -0.00898 -0.00862 -1.24585 D60 0.39201 0.00038 0.00000 0.00453 0.00472 0.39673 D61 3.06142 0.00029 0.00000 0.00371 0.00416 3.06558 D62 -2.02493 0.00007 0.00000 0.01220 0.01279 -2.01214 D63 2.97980 0.00010 0.00000 0.00096 0.00110 2.98090 D64 -0.17201 -0.00002 0.00000 0.00356 0.00359 -0.16842 D65 -2.32254 0.00120 0.00000 0.01277 0.01283 -2.30971 D66 -1.85776 0.00020 0.00000 -0.00269 -0.00284 -1.86060 D67 0.10474 0.00006 0.00000 0.00117 0.00124 0.10598 D68 2.80739 -0.00026 0.00000 -0.00563 -0.00548 2.80191 D69 1.27201 0.00006 0.00000 0.00035 0.00007 1.27207 D70 -3.04868 -0.00007 0.00000 0.00421 0.00415 -3.04453 D71 -0.34602 -0.00039 0.00000 -0.00259 -0.00257 -0.34859 D72 1.93123 -0.00092 0.00000 -0.04038 -0.04094 1.89029 D73 -0.04335 0.00011 0.00000 0.00776 0.00771 -0.03563 D74 -1.84032 -0.00028 0.00000 -0.00229 -0.00186 -1.84217 D75 1.77898 0.00002 0.00000 0.00578 0.00609 1.78507 D76 -0.96533 0.00057 0.00000 0.01471 0.01517 -0.95016 D77 1.79272 0.00029 0.00000 0.00573 0.00511 1.79784 D78 -0.00425 -0.00011 0.00000 -0.00431 -0.00446 -0.00871 D79 -2.66813 0.00019 0.00000 0.00375 0.00349 -2.66464 D80 0.87074 0.00074 0.00000 0.01268 0.01257 0.88331 D81 -1.86648 0.00026 0.00000 0.00830 0.00798 -1.85850 D82 2.61973 -0.00013 0.00000 -0.00175 -0.00159 2.61814 D83 -0.04415 0.00016 0.00000 0.00632 0.00636 -0.03780 D84 -2.78847 0.00072 0.00000 0.01525 0.01544 -2.77303 D85 0.86085 -0.00010 0.00000 -0.00667 -0.00696 0.85389 D86 -0.93612 -0.00049 0.00000 -0.01671 -0.01653 -0.95265 D87 2.68318 -0.00020 0.00000 -0.00865 -0.00859 2.67460 D88 -0.06113 0.00036 0.00000 0.00028 0.00049 -0.06064 D89 2.90373 0.00042 0.00000 0.00066 -0.00038 2.90335 D90 -0.53504 0.00001 0.00000 0.01085 0.01136 -0.52368 D91 -1.82517 0.00054 0.00000 0.00827 0.00753 -1.81763 D92 1.01925 0.00013 0.00000 0.01846 0.01928 1.03853 D93 1.64561 0.00089 0.00000 0.02126 0.02055 1.66616 D94 -1.79316 0.00049 0.00000 0.03145 0.03230 -1.76087 D95 -2.91545 -0.00049 0.00000 -0.00251 -0.00171 -2.91715 D96 0.44226 0.00005 0.00000 -0.03644 -0.03707 0.40519 D97 -1.63420 -0.00121 0.00000 -0.01280 -0.01230 -1.64650 D98 1.72350 -0.00067 0.00000 -0.04673 -0.04766 1.67584 D99 1.82295 -0.00070 0.00000 -0.00526 -0.00464 1.81831 D100 -1.10253 -0.00016 0.00000 -0.03920 -0.04000 -1.14253 D101 0.21907 -0.00013 0.00000 0.06958 0.06916 0.28822 D102 -0.07680 -0.00066 0.00000 0.10184 0.10050 0.02370 D103 0.12858 0.00006 0.00000 0.05906 0.05846 0.18704 D104 -1.93421 -0.00005 0.00000 0.07189 0.07210 -1.86211 D105 -2.23008 -0.00058 0.00000 0.10415 0.10344 -2.12664 D106 -2.02470 0.00014 0.00000 0.06137 0.06140 -1.96330 D107 2.23016 -0.00021 0.00000 0.07568 0.07567 2.30582 D108 1.93429 -0.00074 0.00000 0.10794 0.10701 2.04130 D109 2.13967 -0.00001 0.00000 0.06516 0.06497 2.20464 D110 -0.10958 0.00052 0.00000 -0.03223 -0.03295 -0.14252 D111 0.21916 -0.00084 0.00000 -0.06694 -0.06496 0.15420 D112 -0.06489 0.00025 0.00000 -0.02771 -0.02807 -0.09296 D113 2.03928 0.00037 0.00000 -0.03002 -0.03085 2.00843 D114 2.36802 -0.00099 0.00000 -0.06473 -0.06286 2.30516 D115 2.08397 0.00010 0.00000 -0.02550 -0.02597 2.05800 D116 -2.12646 0.00077 0.00000 -0.03596 -0.03681 -2.16327 D117 -1.79772 -0.00059 0.00000 -0.07066 -0.06882 -1.86654 D118 -2.08178 0.00050 0.00000 -0.03144 -0.03193 -2.11371 Item Value Threshold Converged? Maximum Force 0.009906 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.202484 0.001800 NO RMS Displacement 0.030765 0.001200 NO Predicted change in Energy=-1.278750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692631 -0.704841 0.232666 2 1 0 -1.208355 -1.544064 -0.187602 3 6 0 0.686442 -0.706708 0.213915 4 1 0 1.190811 -1.547594 -0.216707 5 6 0 -1.405926 0.429436 0.586795 6 1 0 -0.999261 1.125101 1.288839 7 6 0 1.408922 0.420860 0.564878 8 1 0 0.999461 1.117790 1.264415 9 8 0 2.768667 0.533014 0.566662 10 8 0 -2.765391 0.551131 0.580260 11 6 0 1.133608 0.907875 -2.135719 12 6 0 -1.156420 0.991656 -2.110317 13 8 0 -0.038358 0.394493 -2.687184 14 8 0 -2.254706 0.815381 -2.550496 15 8 0 2.202345 0.652455 -2.580734 16 6 0 0.728108 1.733934 -0.979146 17 1 0 1.388922 2.491505 -0.620487 18 6 0 -0.659702 1.778285 -0.959968 19 1 0 -1.264678 2.558824 -0.556252 20 6 0 -3.622738 -0.461356 -0.017362 21 1 0 -3.535556 -0.448760 -1.089600 22 1 0 -3.388810 -1.439763 0.379350 23 1 0 -4.622194 -0.187696 0.276605 24 6 0 3.619843 -0.509267 0.016072 25 1 0 3.458022 -1.438971 0.546025 26 1 0 3.463360 -0.643163 -1.045093 27 1 0 4.624321 -0.163053 0.192636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070930 0.000000 3 C 1.379202 2.110127 0.000000 4 H 2.111759 2.399345 1.070940 0.000000 5 C 1.385922 2.129185 2.409952 3.361147 0.000000 6 H 2.134996 3.057456 2.711565 3.769136 1.068733 7 C 2.407092 3.358168 1.384399 2.129146 2.814946 8 H 2.692520 3.750769 2.128456 3.055259 2.592081 9 O 3.691127 4.549711 2.448877 2.726211 4.175926 10 O 2.448391 2.720995 3.692089 4.548774 1.364917 11 C 3.397830 3.910493 2.885760 3.116923 3.753693 12 C 2.929637 3.182673 3.417987 3.942466 2.766361 13 O 3.187810 3.372656 3.186590 3.374287 3.548295 14 O 3.535130 3.499300 4.313824 4.785584 3.272915 15 O 4.258916 4.710059 3.457651 3.384086 4.806516 16 C 3.071580 3.888662 2.716958 3.400563 2.950929 17 H 3.908626 4.818615 3.379093 4.064063 3.677068 18 C 2.754882 3.454789 3.060277 3.877926 2.183739 19 H 3.406044 4.119801 3.881201 4.796601 2.420908 20 C 2.950817 2.651506 4.322351 4.938614 2.464300 21 H 3.145821 2.725648 4.426168 4.930307 2.849009 22 H 2.798393 2.255370 4.143961 4.619506 2.732905 23 H 3.963689 3.702637 5.334316 5.990302 3.289598 24 C 4.322337 4.942042 2.946687 2.651887 5.144438 25 H 4.226708 4.724862 2.885855 2.394536 5.210623 26 H 4.348418 4.834442 3.049657 2.582382 5.246281 27 H 5.344635 6.005987 3.975287 3.724716 6.072090 6 7 8 9 10 6 H 0.000000 7 C 2.611402 0.000000 8 H 1.998885 1.068981 0.000000 9 O 3.881931 1.364364 1.989701 0.000000 10 O 1.987647 4.176374 3.868241 5.534104 0.000000 11 C 4.040286 2.757935 3.409247 3.180691 4.765081 12 C 3.405403 3.750127 4.006563 4.773140 3.165763 13 O 4.155223 3.559666 4.149139 4.299545 4.258806 14 O 4.051242 4.825284 5.023405 5.918672 3.183121 15 O 5.044529 3.252388 4.055691 3.200169 5.889020 16 C 2.915173 2.138149 2.342398 2.827651 4.004410 17 H 3.349031 2.386014 2.364662 2.673706 4.739743 18 C 2.366239 2.906366 2.852535 3.954113 2.883077 19 H 2.351674 3.602215 3.243105 4.651097 2.752205 20 C 3.332512 5.141489 5.049889 6.494606 1.455103 21 H 3.816648 5.285963 5.344328 6.591685 2.093171 22 H 3.621552 5.149230 5.155709 6.468497 2.095870 23 H 3.984181 6.068592 5.855175 7.431580 2.021333 24 C 5.062334 2.460589 3.327473 1.453960 6.497228 25 H 5.195538 2.767334 3.619065 2.089106 6.533953 26 H 5.337507 2.818664 3.808619 2.112758 6.547171 27 H 5.872451 3.289120 3.991100 2.016893 7.434256 11 12 13 14 15 11 C 0.000000 12 C 2.291700 0.000000 13 O 1.393262 1.392637 0.000000 14 O 3.414859 1.196270 2.260094 0.000000 15 O 1.185529 3.408468 2.258015 4.460131 0.000000 16 C 1.477993 2.319907 2.301948 3.494289 2.430649 17 H 2.206580 3.308762 3.271975 4.450882 2.808260 18 C 2.314295 1.479465 2.298743 2.449693 3.476448 19 H 3.312419 2.209718 3.275524 2.827854 4.444436 20 C 5.383777 3.546045 4.550627 3.149339 6.460886 21 H 4.973521 2.962592 3.936209 2.317940 6.029898 22 H 5.682361 4.134465 4.898331 3.867280 6.663369 23 H 6.336311 4.370338 5.489493 3.821474 7.446112 24 C 3.580483 5.439392 4.637544 6.546166 3.178411 25 H 4.254684 5.852963 5.102931 6.877922 3.965780 26 H 3.003819 5.014947 4.004400 6.090145 2.372124 27 H 4.330497 6.328816 5.508611 7.470148 3.771286 16 17 18 19 20 16 C 0.000000 17 H 1.067345 0.000000 18 C 1.388651 2.195630 0.000000 19 H 2.197834 2.655230 1.066875 0.000000 20 C 4.967311 5.848067 3.831981 3.869411 0.000000 21 H 4.791156 5.754625 3.639652 3.806167 1.075851 22 H 5.372789 6.267476 4.426921 4.623416 1.081379 23 H 5.821967 6.642018 4.592987 4.417006 1.077135 24 C 3.792696 3.793000 4.949753 5.796488 7.242817 25 H 4.454874 4.592447 5.438235 6.285003 7.170097 26 H 3.624437 3.782819 4.782290 5.731145 7.162546 27 H 4.489110 4.263291 5.746146 6.530678 8.255124 21 22 23 24 25 21 H 0.000000 22 H 1.778042 0.000000 23 H 1.765064 1.760530 0.000000 24 C 7.240574 7.079478 8.252422 0.000000 25 H 7.250236 6.848860 8.180964 1.082306 0.000000 26 H 7.001757 7.043851 8.205518 1.080965 1.779044 27 H 8.264947 8.116348 9.246929 1.077040 1.764399 26 27 26 H 0.000000 27 H 1.763607 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.670205 1.276598 -0.750732 2 1 0 1.177513 1.162183 -1.686915 3 6 0 -0.708665 1.246902 -0.744686 4 1 0 -1.221320 1.113931 -1.675501 5 6 0 1.395870 1.242287 0.429528 6 1 0 0.994314 1.671082 1.322320 7 6 0 -1.418707 1.198685 0.442780 8 1 0 -1.004185 1.632162 1.327647 9 8 0 -2.776919 1.150844 0.563020 10 8 0 2.756778 1.208321 0.528396 11 6 0 -1.123029 -1.508412 0.006421 12 6 0 1.167707 -1.491188 0.070621 13 8 0 0.045262 -1.848371 -0.672330 14 8 0 2.265990 -1.838259 -0.252458 15 8 0 -2.192541 -1.853706 -0.370931 16 6 0 -0.713249 -0.686353 1.164335 17 1 0 -1.366339 -0.604410 2.004564 18 6 0 0.674889 -0.670222 1.198433 19 1 0 1.287522 -0.541769 2.062379 20 6 0 3.604428 0.986948 -0.633416 21 1 0 3.523069 -0.029901 -0.975256 22 1 0 3.356088 1.682686 -1.423136 23 1 0 4.605691 1.183030 -0.288102 24 6 0 -3.638257 0.968074 -0.593999 25 1 0 -3.490973 1.777074 -1.297713 26 1 0 -3.477879 0.012341 -1.072893 27 1 0 -4.639206 1.011038 -0.198688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0292038 0.4932794 0.3864702 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.1970576104 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629813595 A.U. after 13 cycles Convg = 0.7794D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000992702 0.002866873 -0.002235745 2 1 0.000218326 0.000545906 -0.000437661 3 6 0.000782090 -0.000483327 0.002083601 4 1 0.000113220 0.000061413 0.000130603 5 6 -0.001121968 -0.000952941 0.000242126 6 1 0.000747495 -0.000068237 -0.000719406 7 6 -0.000511882 0.001195183 -0.000053571 8 1 0.000026788 -0.000206567 -0.000062901 9 8 0.003225329 -0.002633044 -0.003264313 10 8 -0.000500595 -0.002239263 -0.001019160 11 6 -0.012588863 0.002558913 0.005304543 12 6 -0.001816740 -0.000135521 -0.000487384 13 8 0.001270295 0.000363756 0.000395122 14 8 0.002014203 0.000697626 0.001525608 15 8 0.014932847 -0.004479182 -0.007571080 16 6 -0.003266629 0.000707026 0.002066550 17 1 0.000199375 -0.000627724 0.000419522 18 6 -0.002439660 -0.000536204 -0.000523163 19 1 0.000025599 -0.000038948 -0.000340429 20 6 -0.000293082 0.000876467 0.000671934 21 1 0.001576456 0.000321996 0.000706117 22 1 -0.000440136 -0.000375175 0.000388811 23 1 0.000066809 0.000644683 -0.000111132 24 6 0.000475267 -0.000373104 -0.000775275 25 1 0.000431301 -0.000250752 -0.000048586 26 1 -0.002233083 0.002637069 0.003651376 27 1 0.000099941 -0.000076922 0.000063891 ------------------------------------------------------------------- Cartesian Forces: Max 0.014932847 RMS 0.002765923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014622767 RMS 0.001224690 Search for a saddle point. Step number 25 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05524 -0.00208 0.00045 0.00324 0.00780 Eigenvalues --- 0.00862 0.00933 0.00960 0.01220 0.01425 Eigenvalues --- 0.01490 0.01782 0.01925 0.01997 0.02356 Eigenvalues --- 0.02417 0.02773 0.02946 0.03350 0.03584 Eigenvalues --- 0.03768 0.03915 0.03984 0.04062 0.04474 Eigenvalues --- 0.04648 0.04727 0.04803 0.04896 0.05182 Eigenvalues --- 0.05452 0.05758 0.06853 0.07838 0.08688 Eigenvalues --- 0.08980 0.10015 0.10569 0.11030 0.11285 Eigenvalues --- 0.11997 0.12533 0.13473 0.13917 0.14368 Eigenvalues --- 0.15196 0.15862 0.16337 0.16585 0.17329 Eigenvalues --- 0.20286 0.22327 0.24022 0.29760 0.29873 Eigenvalues --- 0.32580 0.33484 0.36118 0.36417 0.38844 Eigenvalues --- 0.40021 0.40091 0.40154 0.40311 0.40540 Eigenvalues --- 0.40631 0.40772 0.40930 0.41146 0.41641 Eigenvalues --- 0.44762 0.49390 0.54075 0.64336 0.71205 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 R26 1 0.53992 0.53882 0.16767 -0.16434 0.15594 D18 D82 D8 D84 D33 1 -0.11821 0.11694 0.11380 0.11197 0.11193 RFO step: Lambda0=9.705873383D-06 Lambda=-2.42735630D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.03080256 RMS(Int)= 0.00101882 Iteration 2 RMS(Cart)= 0.00099580 RMS(Int)= 0.00052130 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00052130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02377 -0.00036 0.00000 -0.00148 -0.00148 2.02229 R2 2.60631 0.00147 0.00000 -0.00030 0.00007 2.60639 R3 2.61901 -0.00130 0.00000 -0.00508 -0.00489 2.61412 R4 2.02378 -0.00005 0.00000 -0.00016 -0.00016 2.02363 R5 2.61614 -0.00034 0.00000 0.00583 0.00604 2.62217 R6 2.01961 -0.00023 0.00000 -0.00066 -0.00066 2.01895 R7 2.57932 0.00000 0.00000 -0.00669 -0.00575 2.57357 R8 4.12667 -0.00105 0.00000 -0.03853 -0.03876 4.08791 R9 2.02008 -0.00019 0.00000 -0.00060 -0.00060 2.01948 R10 2.57827 0.00191 0.00000 0.00971 0.01034 2.58861 R11 4.04052 -0.00087 0.00000 -0.02674 -0.02673 4.01379 R12 2.74759 -0.00247 0.00000 -0.00566 -0.00541 2.74217 R13 2.74975 -0.00167 0.00000 -0.00101 -0.00034 2.74941 R14 2.63288 -0.00099 0.00000 -0.01133 -0.01148 2.62140 R15 2.24032 0.01462 0.00000 0.02963 0.02983 2.27015 R16 2.79300 0.00136 0.00000 0.00990 0.01006 2.80307 R17 5.67639 0.00132 0.00000 0.06552 0.06520 5.74160 R18 2.63170 0.00055 0.00000 0.00540 0.00523 2.63694 R19 2.26062 -0.00236 0.00000 -0.01265 -0.01302 2.24760 R20 2.79578 -0.00097 0.00000 -0.01242 -0.01247 2.78331 R21 5.59849 0.00001 0.00000 0.15106 0.15090 5.74939 R22 4.38027 0.00000 0.00000 0.11341 0.11398 4.49426 R23 4.48267 -0.00148 0.00000 0.05849 0.05853 4.54119 R24 2.01699 -0.00018 0.00000 -0.00067 -0.00067 2.01632 R25 2.62417 0.00091 0.00000 0.00303 0.00285 2.62702 R26 6.84919 0.00109 0.00000 0.06908 0.06880 6.91800 R27 2.01610 -0.00017 0.00000 -0.00031 -0.00031 2.01579 R28 6.87795 -0.00066 0.00000 0.14404 0.14330 7.02124 R29 2.03306 -0.00025 0.00000 0.00312 0.00368 2.03674 R30 2.04351 0.00039 0.00000 0.00072 0.00072 2.04423 R31 2.03549 0.00007 0.00000 -0.00003 -0.00003 2.03546 R32 2.04526 0.00013 0.00000 -0.00012 -0.00012 2.04515 R33 2.04273 -0.00249 0.00000 -0.01540 -0.01558 2.02715 R34 2.03531 0.00008 0.00000 0.00002 0.00002 2.03533 A1 2.06590 -0.00050 0.00000 -0.00584 -0.00589 2.06002 A2 2.08723 -0.00057 0.00000 0.00262 0.00266 2.08988 A3 2.11672 0.00115 0.00000 0.00709 0.00683 2.12355 A4 2.06854 -0.00002 0.00000 -0.00622 -0.00630 2.06224 A5 2.11446 0.00028 0.00000 0.00738 0.00703 2.12149 A6 2.08941 -0.00033 0.00000 -0.00632 -0.00652 2.08289 A7 2.09988 -0.00037 0.00000 -0.01813 -0.01838 2.08150 A8 2.19489 0.00031 0.00000 0.01241 0.01212 2.20701 A9 1.72002 -0.00112 0.00000 -0.01619 -0.01687 1.70314 A10 1.90086 0.00026 0.00000 0.01244 0.01271 1.91356 A11 1.50394 0.00010 0.00000 0.00461 0.00469 1.50863 A12 1.85656 0.00064 0.00000 -0.00428 -0.00327 1.85329 A13 2.09094 -0.00013 0.00000 0.00626 0.00619 2.09714 A14 2.19863 -0.00028 0.00000 -0.01370 -0.01349 2.18513 A15 1.72232 -0.00108 0.00000 -0.00414 -0.00488 1.71744 A16 1.90423 0.00051 0.00000 0.00217 0.00204 1.90627 A17 1.52099 -0.00004 0.00000 0.00199 0.00229 1.52329 A18 1.84190 0.00105 0.00000 0.01684 0.01722 1.85912 A19 2.12235 0.00050 0.00000 0.00348 0.00293 2.12528 A20 2.12560 0.00084 0.00000 0.00315 0.00120 2.12680 A21 2.12980 -0.00180 0.00000 -0.00558 -0.00567 2.12413 A22 1.85969 -0.00037 0.00000 -0.00423 -0.00407 1.85562 A23 2.22163 0.00070 0.00000 0.00026 -0.00003 2.22160 A24 2.29359 0.00218 0.00000 0.00980 0.00974 2.30333 A25 2.11938 0.00054 0.00000 0.00499 0.00443 2.12381 A26 1.85514 0.00026 0.00000 0.00358 0.00394 1.85908 A27 2.18825 -0.00002 0.00000 0.00236 0.00274 2.19099 A28 2.30864 -0.00080 0.00000 -0.00858 -0.00839 2.30025 A29 1.93196 0.00040 0.00000 0.00237 0.00208 1.93404 A30 1.70570 -0.00049 0.00000 -0.01046 -0.01069 1.69501 A31 1.56689 -0.00046 0.00000 -0.00932 -0.00933 1.55756 A32 1.90484 0.00085 0.00000 0.01443 0.01449 1.91933 A33 0.88934 -0.00074 0.00000 -0.01469 -0.01492 0.87441 A34 2.08264 -0.00005 0.00000 -0.00367 -0.00367 2.07897 A35 1.87848 -0.00014 0.00000 0.00101 0.00096 1.87944 A36 2.20363 0.00022 0.00000 0.00489 0.00497 2.20860 A37 1.57519 -0.00052 0.00000 -0.00894 -0.00889 1.56629 A38 2.45816 0.00031 0.00000 0.00327 0.00312 2.46128 A39 1.67860 -0.00034 0.00000 -0.01732 -0.01793 1.66067 A40 1.90876 0.00007 0.00000 -0.00155 -0.00114 1.90762 A41 1.56089 0.00016 0.00000 0.01413 0.01397 1.57486 A42 0.89857 -0.00033 0.00000 -0.01434 -0.01465 0.88392 A43 1.88370 -0.00016 0.00000 -0.00231 -0.00251 1.88119 A44 2.08615 0.00004 0.00000 0.00198 0.00224 2.08839 A45 2.20844 0.00014 0.00000 0.00141 0.00146 2.20990 A46 2.44906 -0.00001 0.00000 0.00232 0.00251 2.45157 A47 1.58388 -0.00015 0.00000 -0.00516 -0.00542 1.57846 A48 1.93204 -0.00073 0.00000 -0.00613 -0.00611 1.92593 A49 1.92990 0.00020 0.00000 0.00233 0.00162 1.93151 A50 1.83158 0.00013 0.00000 0.00063 0.00133 1.83291 A51 1.93766 0.00023 0.00000 0.00314 0.00369 1.94135 A52 1.92220 0.00025 0.00000 -0.00080 -0.00138 1.92082 A53 1.90760 -0.00008 0.00000 0.00072 0.00072 1.90832 A54 1.99780 0.00038 0.00000 -0.06012 -0.06057 1.93723 A55 0.72594 -0.00077 0.00000 -0.02892 -0.02815 0.69779 A56 2.31761 -0.00023 0.00000 -0.06433 -0.06531 2.25230 A57 1.60650 0.00051 0.00000 -0.04455 -0.04489 1.56161 A58 1.92072 0.00036 0.00000 0.00917 0.00910 1.92982 A59 1.95605 -0.00043 0.00000 -0.02845 -0.02899 1.92706 A60 1.82706 0.00015 0.00000 0.00742 0.00783 1.83488 A61 1.93118 0.00001 0.00000 0.00742 0.00745 1.93864 A62 1.91272 -0.00018 0.00000 0.00002 -0.00010 1.91262 A63 1.91321 0.00009 0.00000 0.00469 0.00489 1.91810 A64 1.98750 0.00083 0.00000 0.00002 -0.00051 1.98699 A65 0.72633 0.00348 0.00000 0.00025 0.00036 0.72669 A66 2.27157 0.00385 0.00000 0.01273 0.01211 2.28368 A67 1.58094 0.00066 0.00000 0.00447 0.00408 1.58502 D1 -0.00347 0.00015 0.00000 -0.00318 -0.00339 -0.00686 D2 2.98043 -0.00031 0.00000 -0.04132 -0.04162 2.93881 D3 -2.96952 -0.00032 0.00000 -0.02865 -0.02897 -2.99848 D4 0.01438 -0.00079 0.00000 -0.06679 -0.06719 -0.05282 D5 2.77903 0.00068 0.00000 0.02441 0.02408 2.80311 D6 0.12455 0.00012 0.00000 0.00406 0.00417 0.12872 D7 -1.92372 0.00009 0.00000 0.01748 0.01718 -1.90653 D8 -0.54022 0.00117 0.00000 0.04936 0.04925 -0.49096 D9 3.08849 0.00061 0.00000 0.02901 0.02934 3.11784 D10 1.04023 0.00058 0.00000 0.04243 0.04235 1.08258 D11 0.50518 0.00009 0.00000 0.05121 0.05101 0.55618 D12 -3.12764 0.00047 0.00000 0.03851 0.03850 -3.08914 D13 -1.09505 0.00078 0.00000 0.05021 0.05013 -1.04492 D14 -2.79597 -0.00035 0.00000 0.01265 0.01238 -2.78360 D15 -0.14561 0.00003 0.00000 -0.00005 -0.00013 -0.14573 D16 1.88699 0.00035 0.00000 0.01165 0.01150 1.89849 D17 -0.17694 0.00090 0.00000 0.09532 0.09464 -0.08230 D18 -2.87721 0.00055 0.00000 0.08419 0.08367 -2.79354 D19 1.80812 0.00013 0.00000 0.07684 0.07583 1.88395 D20 1.06419 0.00011 0.00000 -0.00661 -0.00659 1.05761 D21 -0.88154 0.00041 0.00000 0.00358 0.00385 -0.87769 D22 -3.13074 0.00016 0.00000 -0.00381 -0.00371 -3.13445 D23 1.55705 0.00047 0.00000 0.01362 0.01432 1.57136 D24 -3.12287 -0.00026 0.00000 -0.02449 -0.02466 3.13565 D25 1.21458 0.00004 0.00000 -0.01430 -0.01423 1.20035 D26 -1.03461 -0.00021 0.00000 -0.02169 -0.02179 -1.05640 D27 -2.63002 0.00010 0.00000 -0.00425 -0.00376 -2.63378 D28 -1.22752 0.00006 0.00000 -0.01031 -0.01018 -1.23770 D29 3.10993 0.00035 0.00000 -0.00012 0.00026 3.11018 D30 0.86073 0.00010 0.00000 -0.00751 -0.00731 0.85343 D31 -0.73467 0.00041 0.00000 0.00992 0.01072 -0.72395 D32 0.14403 -0.00082 0.00000 -0.03992 -0.04035 0.10368 D33 2.83760 -0.00060 0.00000 -0.04996 -0.05016 2.78744 D34 -1.83318 -0.00012 0.00000 -0.04111 -0.04080 -1.87398 D35 -0.99822 -0.00031 0.00000 -0.00709 -0.00707 -1.00529 D36 -3.08542 -0.00016 0.00000 -0.00119 -0.00133 -3.08674 D37 0.95224 -0.00043 0.00000 -0.00635 -0.00657 0.94567 D38 -1.50580 -0.00045 0.00000 -0.00498 -0.00495 -1.51075 D39 -3.08776 -0.00014 0.00000 -0.01360 -0.01352 -3.10127 D40 1.10824 0.00001 0.00000 -0.00769 -0.00778 1.10046 D41 -1.13729 -0.00026 0.00000 -0.01286 -0.01302 -1.15031 D42 2.68785 -0.00028 0.00000 -0.01149 -0.01140 2.67645 D43 1.29228 -0.00070 0.00000 -0.01713 -0.01713 1.27515 D44 -0.79491 -0.00055 0.00000 -0.01123 -0.01139 -0.80630 D45 -3.04044 -0.00082 0.00000 -0.01639 -0.01663 -3.05707 D46 0.78470 -0.00084 0.00000 -0.01502 -0.01501 0.76969 D47 -1.04924 0.00003 0.00000 0.06653 0.06668 -0.98256 D48 1.10760 0.00000 0.00000 0.06267 0.06239 1.16999 D49 -3.10322 -0.00002 0.00000 0.05796 0.05788 -3.04534 D50 -1.23625 0.00060 0.00000 -0.09001 -0.09128 -1.32753 D51 0.91857 0.00053 0.00000 -0.08865 -0.08971 0.82886 D52 2.97358 0.00061 0.00000 -0.08628 -0.08730 2.88628 D53 -2.99185 0.00037 0.00000 -0.00036 -0.00048 -2.99233 D54 0.16364 0.00003 0.00000 -0.00035 -0.00035 0.16329 D55 2.27106 -0.00041 0.00000 -0.00255 -0.00269 2.26836 D56 1.88002 0.00062 0.00000 0.00750 0.00731 1.88733 D57 -2.76058 -0.00020 0.00000 -0.00996 -0.01018 -2.77076 D58 -0.09173 -0.00007 0.00000 -0.00425 -0.00439 -0.09613 D59 -1.24585 0.00028 0.00000 0.00771 0.00764 -1.23821 D60 0.39673 -0.00053 0.00000 -0.00975 -0.00984 0.38689 D61 3.06558 -0.00040 0.00000 -0.00404 -0.00406 3.06152 D62 -2.01214 0.00079 0.00000 0.03756 0.03801 -1.97412 D63 2.98090 -0.00002 0.00000 0.00462 0.00496 2.98586 D64 -0.16842 -0.00009 0.00000 0.00318 0.00330 -0.16512 D65 -2.30971 -0.00029 0.00000 -0.01092 -0.01100 -2.32071 D66 -1.86060 0.00003 0.00000 0.00238 0.00190 -1.85871 D67 0.10598 -0.00006 0.00000 -0.00673 -0.00691 0.09907 D68 2.80191 0.00002 0.00000 -0.00433 -0.00427 2.79765 D69 1.27207 -0.00004 0.00000 0.00083 0.00010 1.27217 D70 -3.04453 -0.00013 0.00000 -0.00829 -0.00871 -3.05324 D71 -0.34859 -0.00004 0.00000 -0.00588 -0.00606 -0.35466 D72 1.89029 0.00001 0.00000 -0.03130 -0.03201 1.85828 D73 -0.03563 -0.00011 0.00000 -0.00959 -0.00966 -0.04529 D74 -1.84217 0.00032 0.00000 0.01180 0.01227 -1.82990 D75 1.78507 0.00026 0.00000 0.00910 0.00925 1.79432 D76 -0.95016 0.00034 0.00000 0.01699 0.01723 -0.93293 D77 1.79784 -0.00036 0.00000 -0.01497 -0.01530 1.78254 D78 -0.00871 0.00006 0.00000 0.00643 0.00663 -0.00208 D79 -2.66464 0.00000 0.00000 0.00373 0.00361 -2.66103 D80 0.88331 0.00008 0.00000 0.01162 0.01159 0.89489 D81 -1.85850 -0.00033 0.00000 -0.01185 -0.01210 -1.87060 D82 2.61814 0.00009 0.00000 0.00955 0.00983 2.62797 D83 -0.03780 0.00004 0.00000 0.00685 0.00681 -0.03099 D84 -2.77303 0.00012 0.00000 0.01474 0.01479 -2.75825 D85 0.85389 -0.00041 0.00000 -0.01726 -0.01757 0.83632 D86 -0.95265 0.00001 0.00000 0.00414 0.00436 -0.94829 D87 2.67460 -0.00004 0.00000 0.00144 0.00134 2.67594 D88 -0.06064 0.00004 0.00000 0.00932 0.00932 -0.05132 D89 2.90335 0.00030 0.00000 -0.00055 -0.00050 2.90285 D90 -0.52368 0.00016 0.00000 0.03279 0.03319 -0.49048 D91 -1.81763 0.00013 0.00000 -0.00547 -0.00539 -1.82302 D92 1.03853 -0.00001 0.00000 0.02787 0.02830 1.06683 D93 1.66616 0.00014 0.00000 -0.00255 -0.00246 1.66370 D94 -1.76087 -0.00001 0.00000 0.03079 0.03123 -1.72963 D95 -2.91715 0.00028 0.00000 0.02709 0.02845 -2.88871 D96 0.40519 0.00019 0.00000 -0.02013 -0.02131 0.38388 D97 -1.64650 -0.00006 0.00000 -0.00040 0.00059 -1.64592 D98 1.67584 -0.00016 0.00000 -0.04762 -0.04917 1.62667 D99 1.81831 -0.00003 0.00000 0.00536 0.00640 1.82471 D100 -1.14253 -0.00013 0.00000 -0.04186 -0.04335 -1.18588 D101 0.28822 -0.00026 0.00000 0.04840 0.04846 0.33669 D102 0.02370 -0.00010 0.00000 0.09216 0.08942 0.11312 D103 0.18704 -0.00036 0.00000 0.03439 0.03436 0.22140 D104 -1.86211 -0.00016 0.00000 0.04754 0.04812 -1.81399 D105 -2.12664 0.00000 0.00000 0.09129 0.08908 -2.03756 D106 -1.96330 -0.00026 0.00000 0.03353 0.03402 -1.92928 D107 2.30582 -0.00039 0.00000 0.04509 0.04570 2.35152 D108 2.04130 -0.00022 0.00000 0.08884 0.08666 2.12796 D109 2.20464 -0.00048 0.00000 0.03108 0.03160 2.23623 D110 -0.14252 -0.00074 0.00000 -0.05533 -0.05466 -0.19719 D111 0.15420 0.00135 0.00000 -0.06850 -0.06849 0.08571 D112 -0.09296 -0.00059 0.00000 -0.04261 -0.04188 -0.13484 D113 2.00843 -0.00058 0.00000 -0.05841 -0.05820 1.95024 D114 2.30516 0.00151 0.00000 -0.07157 -0.07202 2.23314 D115 2.05800 -0.00042 0.00000 -0.04568 -0.04541 2.01259 D116 -2.16327 -0.00073 0.00000 -0.05055 -0.05022 -2.21349 D117 -1.86654 0.00136 0.00000 -0.06372 -0.06404 -1.93058 D118 -2.11371 -0.00058 0.00000 -0.03783 -0.03744 -2.15114 Item Value Threshold Converged? Maximum Force 0.014623 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.172806 0.001800 NO RMS Displacement 0.030964 0.001200 NO Predicted change in Energy=-1.148955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687235 -0.676373 0.174789 2 1 0 -1.186543 -1.507002 -0.279046 3 6 0 0.691715 -0.684990 0.201805 4 1 0 1.200302 -1.524503 -0.226322 5 6 0 -1.414115 0.438347 0.552490 6 1 0 -0.998411 1.115471 1.266727 7 6 0 1.418195 0.444711 0.550263 8 1 0 1.020840 1.142013 1.255900 9 8 0 2.784902 0.537110 0.545587 10 8 0 -2.770238 0.562693 0.539228 11 6 0 1.131799 0.911925 -2.131527 12 6 0 -1.157120 0.995219 -2.101694 13 8 0 -0.035229 0.396514 -2.676213 14 8 0 -2.251114 0.813951 -2.531748 15 8 0 2.211544 0.647489 -2.586917 16 6 0 0.719658 1.745977 -0.976222 17 1 0 1.383528 2.500273 -0.617362 18 6 0 -0.669693 1.791308 -0.962403 19 1 0 -1.276851 2.574445 -0.567526 20 6 0 -3.632095 -0.482985 0.009540 21 1 0 -3.611863 -0.475249 -1.068041 22 1 0 -3.343552 -1.449739 0.399838 23 1 0 -4.619463 -0.236175 0.362213 24 6 0 3.621488 -0.536078 0.041534 25 1 0 3.407375 -1.461095 0.560912 26 1 0 3.488651 -0.648350 -1.016992 27 1 0 4.631631 -0.228401 0.253641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070149 0.000000 3 C 1.379242 2.105890 0.000000 4 H 2.107845 2.387491 1.070858 0.000000 5 C 1.383334 2.127822 2.412340 3.360730 0.000000 6 H 2.121288 3.049946 2.689283 3.746064 1.068382 7 C 2.414673 3.358809 1.387595 2.127996 2.832318 8 H 2.718980 3.774371 2.134802 3.056060 2.630387 9 O 3.696724 4.542113 2.448090 2.712389 4.200184 10 O 2.450919 2.731538 3.695360 4.550565 1.361877 11 C 3.339261 3.828524 2.861512 3.093651 3.729598 12 C 2.863108 3.095807 3.398147 3.927271 2.724123 13 O 3.115190 3.270367 3.159285 3.349448 3.511068 14 O 3.462964 3.405114 4.287118 4.763993 3.217789 15 O 4.216936 4.638436 3.444177 3.363416 4.800523 16 C 3.028523 3.834257 2.701505 3.389603 2.932548 17 H 3.873840 4.772627 3.360883 4.047877 3.667001 18 C 2.717161 3.407779 3.056282 3.877280 2.163231 19 H 3.386221 4.092625 3.884718 4.801467 2.415821 20 C 2.955826 2.666949 4.332794 4.948985 2.462333 21 H 3.184105 2.751219 4.491913 4.996634 2.879388 22 H 2.775745 2.262046 4.111866 4.587404 2.703868 23 H 3.961226 3.716336 5.332520 5.989643 3.281073 24 C 4.313066 4.915550 2.937930 2.628855 5.154404 25 H 4.186969 4.670302 2.847122 2.344127 5.182154 26 H 4.342712 4.810331 3.051174 2.574752 5.261302 27 H 5.338280 5.980779 3.966623 3.699225 6.089738 6 7 8 9 10 6 H 0.000000 7 C 2.608299 0.000000 8 H 2.019454 1.068665 0.000000 9 O 3.894612 1.369835 1.995588 0.000000 10 O 1.993537 4.190109 3.901475 5.555203 0.000000 11 C 4.015888 2.737208 3.397045 3.168624 4.741392 12 C 3.374302 3.737404 4.004809 4.770483 3.124692 13 O 4.122062 3.539055 4.139150 4.284029 4.224566 14 O 4.011059 4.806138 5.015933 5.908308 3.124662 15 O 5.037201 3.242286 4.053341 3.186457 5.882018 16 C 2.894843 2.124006 2.331920 2.835930 3.984486 17 H 3.337829 2.364293 2.342119 2.677744 4.727123 18 C 2.352410 2.908738 2.863626 3.972566 2.859490 19 H 2.360216 3.612270 3.264372 4.678418 2.739025 20 C 3.327442 5.163180 5.083683 6.519647 1.454926 21 H 3.848592 5.363461 5.429381 6.674374 2.090208 22 H 3.582106 5.126969 5.147615 6.444127 2.097141 23 H 3.969523 6.078839 5.874614 7.446893 2.022166 24 C 5.056894 2.464803 3.324763 1.451095 6.504550 25 H 5.152457 2.754822 3.599268 2.092971 6.500699 26 H 5.334807 2.817421 3.802832 2.083802 6.562175 27 H 5.876198 3.296549 3.990034 2.020308 7.449501 11 12 13 14 15 11 C 0.000000 12 C 2.290629 0.000000 13 O 1.387186 1.395407 0.000000 14 O 3.407914 1.189381 2.259485 0.000000 15 O 1.201314 3.421148 2.262509 4.466102 0.000000 16 C 1.483319 2.313573 2.298015 3.480491 2.454942 17 H 2.208826 3.305045 3.267650 4.440628 2.827997 18 C 2.320676 1.472864 2.298943 2.432892 3.499842 19 H 3.318383 2.204986 3.275907 2.811884 4.467661 20 C 5.405981 3.573220 4.574301 3.169747 6.493664 21 H 5.055451 3.042446 4.017275 2.378258 6.122058 22 H 5.658095 4.125042 4.880137 3.861594 6.646666 23 H 6.372902 4.424363 5.536021 3.884179 7.492722 24 C 3.607971 5.456501 4.650533 6.552238 3.208977 25 H 4.249552 5.827312 5.077520 6.838047 3.973030 26 H 3.038321 5.045898 4.032677 6.113732 2.403095 27 H 4.386136 6.368241 5.545641 7.497804 3.833116 16 17 18 19 20 16 C 0.000000 17 H 1.066989 0.000000 18 C 1.390159 2.199409 0.000000 19 H 2.199872 2.661879 1.066711 0.000000 20 C 4.987760 5.869353 3.859133 3.902314 0.000000 21 H 4.868711 5.831875 3.715482 3.873426 1.077799 22 H 5.349375 6.243603 4.416968 4.626133 1.081759 23 H 5.850345 6.669603 4.633139 4.465093 1.077120 24 C 3.829389 3.829104 4.983859 5.834384 7.253848 25 H 4.457792 4.601817 5.433332 6.284976 7.128453 26 H 3.660845 3.808553 4.821487 5.770480 7.196259 27 H 4.551293 4.330644 5.801898 6.590935 8.271249 21 22 23 24 25 21 H 0.000000 22 H 1.782215 0.000000 23 H 1.765797 1.761278 0.000000 24 C 7.318212 7.033843 8.252639 0.000000 25 H 7.272900 6.752858 8.122194 1.082245 0.000000 26 H 7.102807 7.023435 8.234901 1.072720 1.776778 27 H 8.352423 8.069485 9.251734 1.077053 1.764299 26 27 26 H 0.000000 27 H 1.759906 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.664094 1.223294 -0.738631 2 1 0 1.154842 1.080070 -1.678775 3 6 0 -0.714989 1.236957 -0.722799 4 1 0 -1.232306 1.110202 -1.651806 5 6 0 1.403781 1.212465 0.430283 6 1 0 0.992852 1.653391 1.312417 7 6 0 -1.428102 1.178085 0.466076 8 1 0 -1.025734 1.612789 1.355558 9 8 0 -2.793353 1.128108 0.566270 10 8 0 2.761542 1.172654 0.528315 11 6 0 -1.118152 -1.501667 0.002216 12 6 0 1.171458 -1.477176 0.065999 13 8 0 0.045151 -1.829202 -0.678763 14 8 0 2.265590 -1.809721 -0.260979 15 8 0 -2.198488 -1.853286 -0.388159 16 6 0 -0.702000 -0.689194 1.171377 17 1 0 -1.357732 -0.611544 2.009501 18 6 0 0.687725 -0.676612 1.203728 19 1 0 1.303041 -0.561196 2.067405 20 6 0 3.612330 1.034055 -0.643759 21 1 0 3.599106 0.016294 -0.998214 22 1 0 3.308044 1.723224 -1.420071 23 1 0 4.600716 1.293862 -0.303492 24 6 0 -3.641355 1.004815 -0.604784 25 1 0 -3.443295 1.806897 -1.303849 26 1 0 -3.503297 0.046929 -1.067517 27 1 0 -4.648514 1.090527 -0.232862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0413294 0.4909863 0.3872352 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.7040320464 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629392374 A.U. after 13 cycles Convg = 0.9151D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001134593 -0.004306757 0.002773210 2 1 -0.000422047 -0.000266815 -0.000187139 3 6 -0.002473411 0.001069687 -0.001796807 4 1 -0.000053801 0.000146047 -0.000161494 5 6 0.003645577 0.003795261 -0.000283639 6 1 -0.000698965 0.000492285 0.000644287 7 6 0.001159926 -0.000520147 0.000301778 8 1 -0.000347111 -0.000158013 0.000415763 9 8 -0.001502554 0.000092531 0.001409769 10 8 -0.001304697 -0.003114665 -0.000043415 11 6 0.010640513 -0.001283527 -0.004177904 12 6 0.005698761 0.002309541 0.001062103 13 8 -0.000859579 -0.000570534 -0.000286175 14 8 -0.009194194 -0.002486231 -0.004235621 15 8 -0.010128110 0.002654110 0.005340932 16 6 0.004387007 -0.000353960 0.000347753 17 1 -0.000281503 0.000786306 -0.000604163 18 6 0.000841648 -0.001245785 0.001443392 19 1 0.000131776 0.000121893 -0.000264276 20 6 -0.000470874 0.001660900 -0.001558951 21 1 0.001864052 -0.000349503 0.001592527 22 1 -0.000387168 -0.000021505 -0.000060893 23 1 -0.000011881 0.000656808 -0.000051103 24 6 -0.000457432 0.001055294 0.000861567 25 1 0.000291944 -0.000070581 0.000032736 26 1 -0.001071398 -0.000588249 -0.002759121 27 1 -0.000131071 0.000495611 0.000244883 ------------------------------------------------------------------- Cartesian Forces: Max 0.010640513 RMS 0.002612612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010291202 RMS 0.001123726 Search for a saddle point. Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05522 -0.00245 0.00087 0.00324 0.00785 Eigenvalues --- 0.00859 0.00928 0.00969 0.01282 0.01449 Eigenvalues --- 0.01554 0.01792 0.01928 0.02029 0.02358 Eigenvalues --- 0.02432 0.02761 0.02930 0.03367 0.03586 Eigenvalues --- 0.03749 0.03918 0.03996 0.04042 0.04465 Eigenvalues --- 0.04638 0.04744 0.04784 0.04892 0.05180 Eigenvalues --- 0.05468 0.05746 0.06853 0.07831 0.08672 Eigenvalues --- 0.09111 0.10012 0.10570 0.10980 0.11264 Eigenvalues --- 0.11973 0.12504 0.13474 0.13851 0.14348 Eigenvalues --- 0.15078 0.15843 0.16141 0.16579 0.17314 Eigenvalues --- 0.20235 0.22415 0.24011 0.29744 0.29861 Eigenvalues --- 0.32504 0.33411 0.36186 0.36391 0.38817 Eigenvalues --- 0.40020 0.40091 0.40154 0.40307 0.40540 Eigenvalues --- 0.40631 0.40772 0.40927 0.41145 0.41630 Eigenvalues --- 0.44747 0.49388 0.54042 0.64009 0.72003 Eigenvectors required to have negative eigenvalues: R11 R8 D5 D14 R26 1 -0.54110 -0.53847 -0.16624 0.16558 -0.15485 D18 D82 D33 D8 D11 1 0.12336 -0.11700 -0.11405 -0.11202 0.11134 RFO step: Lambda0=3.412211823D-06 Lambda=-2.49666341D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.02811073 RMS(Int)= 0.00097086 Iteration 2 RMS(Cart)= 0.00103353 RMS(Int)= 0.00045552 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00045552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02229 0.00048 0.00000 0.00065 0.00065 2.02294 R2 2.60639 -0.00193 0.00000 0.00127 0.00163 2.60802 R3 2.61412 0.00149 0.00000 -0.00111 -0.00093 2.61319 R4 2.02363 -0.00008 0.00000 0.00025 0.00025 2.02388 R5 2.62217 0.00076 0.00000 -0.00197 -0.00177 2.62040 R6 2.01895 0.00047 0.00000 -0.00020 -0.00020 2.01875 R7 2.57357 0.00110 0.00000 -0.00350 -0.00268 2.57089 R8 4.08791 0.00017 0.00000 0.02089 0.02069 4.10860 R9 2.01948 0.00030 0.00000 -0.00026 -0.00026 2.01922 R10 2.58861 -0.00110 0.00000 -0.00290 -0.00246 2.58615 R11 4.01379 0.00100 0.00000 0.00934 0.00909 4.02288 R12 2.74217 0.00041 0.00000 0.00071 0.00089 2.74306 R13 2.74941 -0.00110 0.00000 0.00083 0.00125 2.75066 R14 2.62140 0.00156 0.00000 0.00011 -0.00002 2.62138 R15 2.27015 -0.01029 0.00000 -0.00021 -0.00043 2.26972 R16 2.80307 -0.00042 0.00000 0.00060 0.00063 2.80370 R17 5.74160 -0.00165 0.00000 -0.09484 -0.09490 5.64669 R18 2.63694 0.00022 0.00000 0.00024 0.00007 2.63701 R19 2.24760 0.00882 0.00000 0.00265 0.00232 2.24993 R20 2.78331 0.00225 0.00000 0.00014 0.00019 2.78350 R21 5.74939 0.00044 0.00000 -0.14166 -0.14170 5.60769 R22 4.49426 -0.00088 0.00000 -0.11867 -0.11839 4.37587 R23 4.54119 0.00076 0.00000 -0.08388 -0.08380 4.45739 R24 2.01632 0.00018 0.00000 0.00009 0.00009 2.01640 R25 2.62702 0.00057 0.00000 -0.00093 -0.00110 2.62592 R26 6.91800 -0.00169 0.00000 -0.09821 -0.09833 6.81967 R27 2.01579 -0.00008 0.00000 -0.00003 -0.00003 2.01576 R28 7.02124 0.00028 0.00000 -0.12744 -0.12795 6.89329 R29 2.03674 -0.00099 0.00000 -0.00038 -0.00011 2.03664 R30 2.04423 -0.00011 0.00000 -0.00015 -0.00015 2.04408 R31 2.03546 0.00014 0.00000 -0.00010 -0.00010 2.03536 R32 2.04515 0.00002 0.00000 -0.00035 -0.00035 2.04480 R33 2.02715 0.00197 0.00000 0.00001 0.00006 2.02721 R34 2.03533 0.00007 0.00000 0.00002 0.00002 2.03535 A1 2.06002 0.00085 0.00000 0.00201 0.00188 2.06190 A2 2.08988 0.00038 0.00000 -0.00148 -0.00159 2.08829 A3 2.12355 -0.00134 0.00000 -0.00005 0.00020 2.12375 A4 2.06224 -0.00019 0.00000 0.00213 0.00199 2.06423 A5 2.12149 0.00039 0.00000 -0.00258 -0.00231 2.11917 A6 2.08289 -0.00012 0.00000 0.00236 0.00219 2.08508 A7 2.08150 0.00066 0.00000 0.00302 0.00293 2.08444 A8 2.20701 -0.00118 0.00000 0.00091 0.00068 2.20768 A9 1.70314 0.00116 0.00000 0.00176 0.00099 1.70414 A10 1.91356 0.00029 0.00000 -0.00584 -0.00564 1.90793 A11 1.50863 -0.00005 0.00000 -0.00683 -0.00645 1.50218 A12 1.85329 -0.00045 0.00000 0.00821 0.00898 1.86227 A13 2.09714 -0.00032 0.00000 -0.00217 -0.00220 2.09494 A14 2.18513 0.00028 0.00000 0.00577 0.00578 2.19091 A15 1.71744 0.00062 0.00000 -0.00150 -0.00216 1.71528 A16 1.90627 -0.00009 0.00000 -0.00202 -0.00203 1.90424 A17 1.52329 0.00036 0.00000 -0.00232 -0.00202 1.52127 A18 1.85912 -0.00079 0.00000 -0.00080 -0.00031 1.85882 A19 2.12528 0.00010 0.00000 0.00323 0.00235 2.12763 A20 2.12680 0.00064 0.00000 0.00698 0.00490 2.13169 A21 2.12413 0.00101 0.00000 -0.00085 -0.00106 2.12306 A22 1.85562 0.00031 0.00000 -0.00070 -0.00053 1.85509 A23 2.22160 -0.00051 0.00000 0.00761 0.00764 2.22925 A24 2.30333 -0.00133 0.00000 0.00157 0.00162 2.30495 A25 2.12381 -0.00104 0.00000 -0.00165 -0.00212 2.12168 A26 1.85908 -0.00065 0.00000 -0.00059 -0.00034 1.85874 A27 2.19099 0.00067 0.00000 -0.00772 -0.00736 2.18363 A28 2.30025 0.00169 0.00000 0.00226 0.00248 2.30272 A29 1.93404 0.00011 0.00000 0.00047 0.00023 1.93427 A30 1.69501 0.00046 0.00000 0.00683 0.00650 1.70151 A31 1.55756 0.00060 0.00000 -0.00405 -0.00397 1.55359 A32 1.91933 -0.00087 0.00000 -0.00023 -0.00014 1.91919 A33 0.87441 0.00059 0.00000 0.00819 0.00799 0.88240 A34 2.07897 -0.00006 0.00000 -0.00140 -0.00128 2.07769 A35 1.87944 0.00000 0.00000 0.00036 0.00034 1.87978 A36 2.20860 -0.00004 0.00000 0.00014 0.00011 2.20871 A37 1.56629 0.00043 0.00000 -0.00180 -0.00185 1.56445 A38 2.46128 -0.00039 0.00000 0.00315 0.00320 2.46449 A39 1.66067 0.00056 0.00000 0.00732 0.00681 1.66748 A40 1.90762 -0.00014 0.00000 -0.00408 -0.00361 1.90401 A41 1.57486 -0.00005 0.00000 -0.00265 -0.00277 1.57209 A42 0.88392 0.00029 0.00000 0.01079 0.01040 0.89432 A43 1.88119 0.00019 0.00000 0.00027 0.00012 1.88131 A44 2.08839 -0.00021 0.00000 0.00034 0.00056 2.08896 A45 2.20990 -0.00015 0.00000 -0.00039 -0.00039 2.20951 A46 2.45157 0.00034 0.00000 -0.00784 -0.00762 2.44395 A47 1.57846 -0.00021 0.00000 0.00974 0.00951 1.58797 A48 1.92593 0.00074 0.00000 0.00597 0.00534 1.93126 A49 1.93151 -0.00040 0.00000 -0.00097 -0.00144 1.93007 A50 1.83291 -0.00011 0.00000 -0.00500 -0.00411 1.82880 A51 1.94135 -0.00016 0.00000 -0.00102 -0.00037 1.94099 A52 1.92082 -0.00025 0.00000 -0.00008 -0.00045 1.92037 A53 1.90832 0.00017 0.00000 0.00088 0.00082 1.90914 A54 1.93723 0.00000 0.00000 0.05309 0.05240 1.98964 A55 0.69779 0.00256 0.00000 0.01839 0.01894 0.71673 A56 2.25230 0.00208 0.00000 0.05295 0.05164 2.30394 A57 1.56161 -0.00043 0.00000 0.04089 0.04042 1.60203 A58 1.92982 -0.00011 0.00000 0.00089 0.00069 1.93052 A59 1.92706 0.00018 0.00000 0.00166 0.00124 1.92830 A60 1.83488 -0.00025 0.00000 -0.00323 -0.00275 1.83214 A61 1.93864 -0.00006 0.00000 -0.00086 -0.00050 1.93814 A62 1.91262 -0.00004 0.00000 0.00036 0.00032 1.91294 A63 1.91810 0.00028 0.00000 0.00108 0.00090 1.91900 A64 1.98699 -0.00021 0.00000 0.03439 0.03393 2.02092 A65 0.72669 -0.00212 0.00000 0.01449 0.01474 0.74143 A66 2.28368 -0.00219 0.00000 0.03158 0.03086 2.31454 A67 1.58502 -0.00026 0.00000 0.02571 0.02537 1.61039 D1 -0.00686 -0.00018 0.00000 0.00366 0.00363 -0.00323 D2 2.93881 0.00027 0.00000 0.01510 0.01511 2.95392 D3 -2.99848 0.00062 0.00000 0.00010 -0.00006 -2.99854 D4 -0.05282 0.00107 0.00000 0.01154 0.01142 -0.04140 D5 2.80311 -0.00034 0.00000 -0.00281 -0.00290 2.80021 D6 0.12872 0.00017 0.00000 0.00382 0.00398 0.13270 D7 -1.90653 0.00035 0.00000 -0.00929 -0.00940 -1.91593 D8 -0.49096 -0.00112 0.00000 0.00111 0.00114 -0.48982 D9 3.11784 -0.00061 0.00000 0.00774 0.00802 3.12585 D10 1.08258 -0.00043 0.00000 -0.00537 -0.00536 1.07722 D11 0.55618 -0.00005 0.00000 -0.01597 -0.01607 0.54012 D12 -3.08914 -0.00042 0.00000 -0.01271 -0.01285 -3.10199 D13 -1.04492 -0.00079 0.00000 -0.01203 -0.01209 -1.05701 D14 -2.78360 0.00040 0.00000 -0.00444 -0.00448 -2.78808 D15 -0.14573 0.00003 0.00000 -0.00117 -0.00127 -0.14700 D16 1.89849 -0.00034 0.00000 -0.00049 -0.00051 1.89798 D17 -0.08230 -0.00094 0.00000 -0.07819 -0.07885 -0.16115 D18 -2.79354 -0.00060 0.00000 -0.07390 -0.07429 -2.86783 D19 1.88395 -0.00047 0.00000 -0.06761 -0.06871 1.81524 D20 1.05761 -0.00028 0.00000 0.00452 0.00435 1.06195 D21 -0.87769 -0.00069 0.00000 0.00217 0.00228 -0.87541 D22 -3.13445 -0.00046 0.00000 0.00499 0.00499 -3.12945 D23 1.57136 -0.00022 0.00000 -0.00977 -0.00941 1.56195 D24 3.13565 0.00038 0.00000 0.00676 0.00655 -3.14098 D25 1.20035 -0.00002 0.00000 0.00441 0.00449 1.20484 D26 -1.05640 0.00020 0.00000 0.00724 0.00720 -1.04920 D27 -2.63378 0.00044 0.00000 -0.00752 -0.00720 -2.64098 D28 -1.23770 0.00066 0.00000 -0.00097 -0.00089 -1.23860 D29 3.11018 0.00025 0.00000 -0.00332 -0.00296 3.10722 D30 0.85343 0.00048 0.00000 -0.00050 -0.00025 0.85318 D31 -0.72395 0.00072 0.00000 -0.01526 -0.01465 -0.73860 D32 0.10368 0.00063 0.00000 0.04477 0.04497 0.14865 D33 2.78744 0.00022 0.00000 0.04742 0.04757 2.83501 D34 -1.87398 0.00031 0.00000 0.04393 0.04459 -1.82939 D35 -1.00529 -0.00006 0.00000 0.00415 0.00427 -1.00102 D36 -3.08674 -0.00012 0.00000 0.00573 0.00576 -3.08099 D37 0.94567 -0.00010 0.00000 0.00749 0.00748 0.95316 D38 -1.51075 -0.00007 0.00000 0.00663 0.00649 -1.50426 D39 -3.10127 0.00019 0.00000 0.00672 0.00684 -3.09443 D40 1.10046 0.00014 0.00000 0.00831 0.00833 1.10879 D41 -1.15031 0.00015 0.00000 0.01007 0.01006 -1.14025 D42 2.67645 0.00018 0.00000 0.00920 0.00907 2.68552 D43 1.27515 0.00022 0.00000 0.00957 0.00957 1.28473 D44 -0.80630 0.00017 0.00000 0.01116 0.01106 -0.79524 D45 -3.05707 0.00018 0.00000 0.01292 0.01279 -3.04428 D46 0.76969 0.00021 0.00000 0.01205 0.01180 0.78149 D47 -0.98256 -0.00011 0.00000 -0.07610 -0.07555 -1.05811 D48 1.16999 -0.00014 0.00000 -0.07543 -0.07485 1.09515 D49 -3.04534 0.00014 0.00000 -0.07514 -0.07472 -3.12006 D50 -1.32753 -0.00004 0.00000 0.10555 0.10443 -1.22311 D51 0.82886 -0.00001 0.00000 0.10775 0.10669 0.93555 D52 2.88628 -0.00006 0.00000 0.10545 0.10460 2.99089 D53 -2.99233 -0.00026 0.00000 0.00219 0.00203 -2.99030 D54 0.16329 0.00017 0.00000 0.00037 0.00035 0.16365 D55 2.26836 0.00014 0.00000 -0.00183 -0.00181 2.26656 D56 1.88733 -0.00070 0.00000 0.00370 0.00364 1.89097 D57 -2.77076 0.00024 0.00000 0.00266 0.00251 -2.76824 D58 -0.09613 0.00007 0.00000 0.00109 0.00106 -0.09506 D59 -1.23821 -0.00023 0.00000 0.00164 0.00174 -1.23646 D60 0.38689 0.00071 0.00000 0.00061 0.00062 0.38751 D61 3.06152 0.00053 0.00000 -0.00096 -0.00083 3.06069 D62 -1.97412 -0.00033 0.00000 -0.03438 -0.03406 -2.00818 D63 2.98586 -0.00002 0.00000 -0.00289 -0.00269 2.98317 D64 -0.16512 -0.00017 0.00000 -0.00161 -0.00157 -0.16669 D65 -2.32071 0.00097 0.00000 0.00313 0.00303 -2.31768 D66 -1.85871 0.00015 0.00000 0.00374 0.00343 -1.85528 D67 0.09907 0.00026 0.00000 0.00222 0.00218 0.10125 D68 2.79765 -0.00009 0.00000 0.00255 0.00264 2.80029 D69 1.27217 -0.00004 0.00000 0.00517 0.00467 1.27685 D70 -3.05324 0.00007 0.00000 0.00365 0.00343 -3.04981 D71 -0.35466 -0.00028 0.00000 0.00398 0.00389 -0.35077 D72 1.85828 -0.00067 0.00000 0.03914 0.03855 1.89682 D73 -0.04529 0.00032 0.00000 -0.00314 -0.00322 -0.04851 D74 -1.82990 -0.00034 0.00000 -0.00991 -0.00953 -1.83943 D75 1.79432 0.00005 0.00000 -0.01053 -0.01035 1.78397 D76 -0.93293 0.00020 0.00000 -0.02001 -0.01973 -0.95266 D77 1.78254 0.00047 0.00000 0.00476 0.00433 1.78687 D78 -0.00208 -0.00019 0.00000 -0.00201 -0.00197 -0.00405 D79 -2.66103 0.00020 0.00000 -0.00263 -0.00280 -2.66383 D80 0.89489 0.00035 0.00000 -0.01212 -0.01217 0.88272 D81 -1.87060 0.00028 0.00000 0.00251 0.00227 -1.86833 D82 2.62797 -0.00039 0.00000 -0.00426 -0.00404 2.62393 D83 -0.03099 0.00000 0.00000 -0.00487 -0.00486 -0.03585 D84 -2.75825 0.00016 0.00000 -0.01436 -0.01424 -2.77248 D85 0.83632 0.00039 0.00000 0.00861 0.00830 0.84463 D86 -0.94829 -0.00027 0.00000 0.00184 0.00200 -0.94629 D87 2.67594 0.00012 0.00000 0.00122 0.00117 2.67711 D88 -0.05132 0.00027 0.00000 -0.00827 -0.00820 -0.05953 D89 2.90285 -0.00049 0.00000 0.00181 0.00131 2.90416 D90 -0.49048 -0.00020 0.00000 -0.03105 -0.03054 -0.52102 D91 -1.82302 -0.00007 0.00000 -0.00191 -0.00226 -1.82528 D92 1.06683 0.00022 0.00000 -0.03476 -0.03411 1.03272 D93 1.66370 -0.00015 0.00000 -0.00666 -0.00696 1.65675 D94 -1.72963 0.00015 0.00000 -0.03951 -0.03881 -1.76844 D95 -2.88871 0.00010 0.00000 -0.02141 -0.02037 -2.90908 D96 0.38388 0.00028 0.00000 0.03246 0.03142 0.41531 D97 -1.64592 -0.00016 0.00000 -0.00285 -0.00212 -1.64804 D98 1.62667 0.00002 0.00000 0.05103 0.04968 1.67635 D99 1.82471 -0.00001 0.00000 -0.01009 -0.00927 1.81544 D100 -1.18588 0.00017 0.00000 0.04379 0.04253 -1.14336 D101 0.33669 -0.00031 0.00000 -0.05896 -0.05924 0.27745 D102 0.11312 -0.00092 0.00000 -0.09609 -0.09809 0.01503 D103 0.22140 -0.00025 0.00000 -0.04458 -0.04497 0.17643 D104 -1.81399 -0.00021 0.00000 -0.06123 -0.06091 -1.87490 D105 -2.03756 -0.00082 0.00000 -0.09835 -0.09977 -2.13732 D106 -1.92928 -0.00015 0.00000 -0.04685 -0.04664 -1.97592 D107 2.35152 -0.00015 0.00000 -0.06161 -0.06139 2.29013 D108 2.12796 -0.00076 0.00000 -0.09874 -0.10025 2.02771 D109 2.23623 -0.00010 0.00000 -0.04723 -0.04713 2.18911 D110 -0.19719 0.00070 0.00000 0.05281 0.05304 -0.14415 D111 0.08571 -0.00060 0.00000 0.07853 0.07943 0.16515 D112 -0.13484 0.00062 0.00000 0.04012 0.04031 -0.09453 D113 1.95024 0.00065 0.00000 0.05452 0.05445 2.00469 D114 2.23314 -0.00065 0.00000 0.08024 0.08084 2.31398 D115 2.01259 0.00056 0.00000 0.04182 0.04172 2.05430 D116 -2.21349 0.00074 0.00000 0.05514 0.05513 -2.15836 D117 -1.93058 -0.00056 0.00000 0.08085 0.08152 -1.84906 D118 -2.15114 0.00066 0.00000 0.04244 0.04240 -2.10874 Item Value Threshold Converged? Maximum Force 0.010291 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.161258 0.001800 NO RMS Displacement 0.028112 0.001200 NO Predicted change in Energy=-9.676260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686572 -0.691134 0.198828 2 1 0 -1.189925 -1.526526 -0.242438 3 6 0 0.693401 -0.697898 0.216447 4 1 0 1.202034 -1.538991 -0.208854 5 6 0 -1.412226 0.424762 0.573594 6 1 0 -0.994846 1.109666 1.279221 7 6 0 1.417423 0.432126 0.565240 8 1 0 1.013584 1.130954 1.265457 9 8 0 2.782266 0.532491 0.568698 10 8 0 -2.767364 0.544899 0.577264 11 6 0 1.127797 0.895928 -2.128727 12 6 0 -1.160903 0.989529 -2.097144 13 8 0 -0.041997 0.386735 -2.673300 14 8 0 -2.255829 0.814236 -2.530692 15 8 0 2.205071 0.628217 -2.587435 16 6 0 0.719567 1.729676 -0.971385 17 1 0 1.386687 2.481786 -0.613831 18 6 0 -0.669014 1.779829 -0.955613 19 1 0 -1.272554 2.563551 -0.556423 20 6 0 -3.635595 -0.462340 -0.014669 21 1 0 -3.548769 -0.455230 -1.088885 22 1 0 -3.413547 -1.440823 0.389429 23 1 0 -4.631162 -0.172652 0.276879 24 6 0 3.629670 -0.511825 0.022483 25 1 0 3.475763 -1.442974 0.551754 26 1 0 3.448339 -0.631283 -1.028063 27 1 0 4.636805 -0.166203 0.184618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070495 0.000000 3 C 1.380102 2.108107 0.000000 4 H 2.109953 2.392227 1.070993 0.000000 5 C 1.382840 2.126699 2.412796 3.361980 0.000000 6 H 2.122537 3.050084 2.692017 3.749138 1.068275 7 C 2.413041 3.359602 1.386658 2.128595 2.829672 8 H 2.710762 3.767147 2.132519 3.055767 2.619530 9 O 3.696877 4.547064 2.449754 2.718963 4.195879 10 O 2.449630 2.729657 3.694811 4.551561 1.360458 11 C 3.350853 3.846843 2.868593 3.101654 3.738483 12 C 2.884633 3.125909 3.411533 3.942401 2.741344 13 O 3.134709 3.299605 3.172992 3.365937 3.524385 14 O 3.489840 3.442590 4.304798 4.783872 3.240362 15 O 4.226766 4.654882 3.450432 3.370537 4.808153 16 C 3.034295 3.844525 2.702729 3.390930 2.938418 17 H 3.876369 4.779479 3.358630 4.045336 3.670863 18 C 2.727398 3.422272 3.060887 3.882401 2.174177 19 H 3.392161 4.102943 3.885789 4.803670 2.422987 20 C 2.965580 2.676878 4.341557 4.959793 2.465030 21 H 3.147384 2.725489 4.445085 4.951679 2.846583 22 H 2.834564 2.313244 4.177186 4.655231 2.742191 23 H 3.979284 3.734270 5.350748 6.010740 3.287322 24 C 4.323563 4.932373 2.948546 2.646130 5.157678 25 H 4.244391 4.733537 2.899846 2.399497 5.232720 26 H 4.313506 4.788753 3.023727 2.557523 5.225479 27 H 5.349215 5.998637 3.979215 3.719814 6.090265 6 7 8 9 10 6 H 0.000000 7 C 2.605354 0.000000 8 H 2.008589 1.068527 0.000000 9 O 3.886457 1.368532 1.992955 0.000000 10 O 1.988348 4.186324 3.887498 5.549651 0.000000 11 C 4.020623 2.748901 3.404228 3.185194 4.755827 12 C 3.382581 3.747900 4.006929 4.781650 3.151329 13 O 4.129525 3.552480 4.145108 4.302123 4.244856 14 O 4.024027 4.819086 5.019972 5.921824 3.161265 15 O 5.042053 3.255488 4.064132 3.209905 5.894691 16 C 2.896351 2.128816 2.334175 2.838985 3.995084 17 H 3.337372 2.364795 2.344286 2.673156 4.735650 18 C 2.355795 2.912476 2.861001 3.973752 2.877123 19 H 2.358070 3.610690 3.255458 4.672544 2.755841 20 C 3.334504 5.164239 5.078599 6.520656 1.455589 21 H 3.818291 5.309105 5.373450 6.618548 2.094493 22 H 3.625858 5.184315 5.194319 6.504937 2.096646 23 H 3.983946 6.085581 5.877059 7.452603 2.019616 24 C 5.059128 2.465698 3.329808 1.451565 6.507419 25 H 5.199185 2.784411 3.632741 2.093726 6.552018 26 H 5.300600 2.791787 3.780707 2.085107 6.526519 27 H 5.877201 3.296557 3.997320 2.018665 7.448595 11 12 13 14 15 11 C 0.000000 12 C 2.290830 0.000000 13 O 1.387175 1.395444 0.000000 14 O 3.408397 1.190611 2.259235 0.000000 15 O 1.201084 3.420631 2.261638 4.465138 0.000000 16 C 1.483654 2.313291 2.297822 3.481731 2.455922 17 H 2.208366 3.304128 3.266770 4.441058 2.828530 18 C 2.320777 1.472964 2.298762 2.435411 3.499917 19 H 3.318854 2.205410 3.276273 2.815079 4.468155 20 C 5.385540 3.545240 4.550076 3.140664 6.474707 21 H 4.977666 2.967460 3.939127 2.315609 6.043690 22 H 5.694324 4.142954 4.907915 3.866874 6.686668 23 H 6.332014 4.362264 5.484241 3.807703 7.455184 24 C 3.587317 5.449447 4.642822 6.551049 3.184470 25 H 4.262439 5.867913 5.111110 6.888223 3.969760 26 H 2.988102 5.001507 3.990691 6.073298 2.358749 27 H 4.335070 6.336843 5.510412 7.472789 3.772097 16 17 18 19 20 16 C 0.000000 17 H 1.067035 0.000000 18 C 1.389575 2.198968 0.000000 19 H 2.199110 2.661117 1.066693 0.000000 20 C 4.968669 5.852366 3.835792 3.877303 0.000000 21 H 4.796489 5.762851 3.647772 3.818077 1.077742 22 H 5.383912 6.279780 4.440068 4.638265 1.081680 23 H 5.814405 6.637311 4.585830 4.411513 1.077066 24 C 3.805365 3.794414 4.968605 5.815916 7.265529 25 H 4.470154 4.596365 5.462398 6.310849 7.200965 26 H 3.608814 3.756753 4.771928 5.719811 7.158047 27 H 4.502828 4.267627 5.765317 6.551429 8.280098 21 22 23 24 25 21 H 0.000000 22 H 1.781879 0.000000 23 H 1.765428 1.761679 0.000000 24 C 7.264181 7.113691 8.271705 0.000000 25 H 7.280892 6.891223 8.210451 1.082060 0.000000 26 H 6.999586 7.053377 8.197045 1.072752 1.776349 27 H 8.289087 8.153207 9.268429 1.077063 1.764356 26 27 26 H 0.000000 27 H 1.760497 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.661545 1.236086 -0.753074 2 1 0 1.156110 1.097514 -1.692309 3 6 0 -0.718475 1.239872 -0.738483 4 1 0 -1.235961 1.107196 -1.666723 5 6 0 1.400213 1.233586 0.415948 6 1 0 0.987728 1.672102 1.298428 7 6 0 -1.428937 1.192375 0.451394 8 1 0 -1.020069 1.630199 1.336204 9 8 0 -2.792233 1.147941 0.562428 10 8 0 2.756844 1.212605 0.515728 11 6 0 -1.114754 -1.501944 0.005983 12 6 0 1.174767 -1.477678 0.079511 13 8 0 0.051431 -1.837446 -0.666107 14 8 0 2.270021 -1.818169 -0.239926 15 8 0 -2.192564 -1.859745 -0.385049 16 6 0 -0.702679 -0.676147 1.167656 17 1 0 -1.361594 -0.591266 2.002635 18 6 0 0.686330 -0.662460 1.204887 19 1 0 1.298085 -0.534679 2.069330 20 6 0 3.614850 0.991779 -0.639176 21 1 0 3.535350 -0.026684 -0.982602 22 1 0 3.376418 1.690951 -1.429327 23 1 0 4.612392 1.183532 -0.281109 24 6 0 -3.650482 0.963694 -0.593644 25 1 0 -3.513183 1.769802 -1.302300 26 1 0 -3.463787 0.011884 -1.051902 27 1 0 -4.653748 0.992993 -0.202923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0387936 0.4910713 0.3864195 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.9255017134 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630028132 A.U. after 12 cycles Convg = 0.6471D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462157 -0.003591362 0.001685857 2 1 -0.000362048 -0.000126915 -0.000267053 3 6 -0.001875305 0.001103722 -0.001221467 4 1 0.000067138 0.000128297 -0.000039115 5 6 0.003246953 0.002323024 0.000844490 6 1 -0.000425290 0.000424420 0.000455179 7 6 0.001098368 -0.000876969 0.000584406 8 1 -0.000196797 -0.000091912 0.000415707 9 8 -0.001034220 0.000083254 0.000662642 10 8 -0.002193097 -0.002111619 -0.001597333 11 6 0.009270345 -0.001398726 -0.003972964 12 6 0.004962984 0.001466066 0.000650420 13 8 -0.000937432 -0.000472833 -0.000269854 14 8 -0.007361535 -0.001684354 -0.003526542 15 8 -0.009576871 0.002796355 0.005175146 16 6 0.003810360 0.000319918 -0.000170570 17 1 -0.000285112 0.000653583 -0.000308430 18 6 0.001238338 -0.000871297 0.000811310 19 1 0.000072338 0.000033666 -0.000169069 20 6 -0.000078188 0.001128348 -0.000886597 21 1 0.001476412 -0.000054751 0.002156616 22 1 -0.000031447 -0.000165813 0.000094818 23 1 0.000016860 0.000389217 -0.000047201 24 6 -0.000486151 0.000897340 0.000984921 25 1 -0.000167443 -0.000075817 0.000259553 26 1 -0.000622092 -0.000430104 -0.002415736 27 1 -0.000089224 0.000205261 0.000110864 ------------------------------------------------------------------- Cartesian Forces: Max 0.009576871 RMS 0.002275123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009729196 RMS 0.000990361 Search for a saddle point. Step number 27 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05526 0.00038 0.00108 0.00228 0.00751 Eigenvalues --- 0.00836 0.00866 0.00964 0.01125 0.01378 Eigenvalues --- 0.01474 0.01767 0.01920 0.02016 0.02353 Eigenvalues --- 0.02445 0.02763 0.02942 0.03385 0.03640 Eigenvalues --- 0.03770 0.03933 0.04033 0.04053 0.04502 Eigenvalues --- 0.04673 0.04745 0.04806 0.04904 0.05255 Eigenvalues --- 0.05451 0.05792 0.06874 0.07979 0.08744 Eigenvalues --- 0.09099 0.10174 0.10649 0.11022 0.11294 Eigenvalues --- 0.11984 0.12540 0.13582 0.13914 0.14369 Eigenvalues --- 0.15188 0.15873 0.16336 0.16735 0.17318 Eigenvalues --- 0.20278 0.22865 0.24069 0.29758 0.29878 Eigenvalues --- 0.32626 0.33484 0.36197 0.36394 0.38827 Eigenvalues --- 0.40023 0.40091 0.40155 0.40310 0.40541 Eigenvalues --- 0.40632 0.40773 0.40930 0.41147 0.41629 Eigenvalues --- 0.44776 0.49378 0.54068 0.64537 0.74674 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.53927 0.53899 -0.16775 0.16660 0.15134 D18 D82 D33 D8 D11 1 -0.12397 0.11738 0.11469 0.11407 -0.11329 RFO step: Lambda0=6.304414322D-08 Lambda=-9.58778103D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03658500 RMS(Int)= 0.00133612 Iteration 2 RMS(Cart)= 0.00141706 RMS(Int)= 0.00051486 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00051486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02294 0.00038 0.00000 0.00016 0.00016 2.02310 R2 2.60802 -0.00135 0.00000 -0.01005 -0.00963 2.59839 R3 2.61319 0.00109 0.00000 -0.00191 -0.00171 2.61148 R4 2.02388 -0.00005 0.00000 0.00019 0.00019 2.02408 R5 2.62040 0.00048 0.00000 0.00956 0.00975 2.63015 R6 2.01875 0.00041 0.00000 -0.00014 -0.00014 2.01861 R7 2.57089 0.00137 0.00000 -0.00319 -0.00257 2.56832 R8 4.10860 0.00040 0.00000 0.03381 0.03364 4.14224 R9 2.01922 0.00029 0.00000 0.00158 0.00158 2.02080 R10 2.58615 -0.00096 0.00000 0.00418 0.00437 2.59052 R11 4.02288 0.00121 0.00000 -0.02915 -0.03010 3.99277 R12 2.74306 0.00011 0.00000 -0.00013 0.00024 2.74330 R13 2.75066 -0.00159 0.00000 0.00270 0.00299 2.75366 R14 2.62138 0.00120 0.00000 0.00329 0.00322 2.62461 R15 2.26972 -0.00973 0.00000 -0.01649 -0.01634 2.25338 R16 2.80370 -0.00048 0.00000 -0.00423 -0.00407 2.79963 R17 5.64669 -0.00142 0.00000 -0.09917 -0.09987 5.54682 R18 2.63701 -0.00022 0.00000 -0.00621 -0.00639 2.63062 R19 2.24993 0.00696 0.00000 0.01832 0.01796 2.26789 R20 2.78350 0.00194 0.00000 0.01555 0.01546 2.79896 R21 5.60769 0.00038 0.00000 -0.05697 -0.05718 5.55051 R22 4.37587 -0.00039 0.00000 -0.04621 -0.04539 4.33048 R23 4.45739 0.00083 0.00000 -0.08717 -0.08674 4.37065 R24 2.01640 0.00018 0.00000 0.00062 0.00062 2.01702 R25 2.62592 0.00030 0.00000 0.00849 0.00823 2.63414 R26 6.81967 -0.00155 0.00000 -0.04352 -0.04354 6.77613 R27 2.01576 -0.00008 0.00000 0.00020 0.00020 2.01595 R28 6.89329 0.00029 0.00000 -0.09686 -0.09720 6.79609 R29 2.03664 -0.00118 0.00000 -0.01260 -0.01198 2.02466 R30 2.04408 0.00018 0.00000 -0.00134 -0.00134 2.04273 R31 2.03536 0.00008 0.00000 -0.00018 -0.00018 2.03518 R32 2.04480 0.00022 0.00000 0.00060 0.00060 2.04540 R33 2.02721 0.00169 0.00000 0.00514 0.00557 2.03278 R34 2.03535 0.00000 0.00000 -0.00007 -0.00007 2.03529 A1 2.06190 0.00082 0.00000 0.00873 0.00858 2.07048 A2 2.08829 0.00036 0.00000 0.00691 0.00675 2.09504 A3 2.12375 -0.00127 0.00000 -0.01389 -0.01370 2.11005 A4 2.06423 -0.00015 0.00000 -0.00174 -0.00190 2.06233 A5 2.11917 0.00052 0.00000 0.01309 0.01311 2.13229 A6 2.08508 -0.00033 0.00000 -0.01230 -0.01227 2.07281 A7 2.08444 0.00062 0.00000 -0.00361 -0.00379 2.08065 A8 2.20768 -0.00108 0.00000 0.00350 0.00359 2.21128 A9 1.70414 0.00097 0.00000 -0.00050 -0.00149 1.70264 A10 1.90793 0.00033 0.00000 0.00319 0.00326 1.91118 A11 1.50218 -0.00018 0.00000 -0.01342 -0.01283 1.48935 A12 1.86227 -0.00035 0.00000 0.00434 0.00480 1.86707 A13 2.09494 -0.00017 0.00000 0.00039 -0.00026 2.09467 A14 2.19091 0.00013 0.00000 -0.02103 -0.02125 2.16966 A15 1.71528 0.00051 0.00000 0.03482 0.03399 1.74927 A16 1.90424 -0.00006 0.00000 -0.00266 -0.00290 1.90134 A17 1.52127 0.00027 0.00000 0.00924 0.00937 1.53064 A18 1.85882 -0.00063 0.00000 0.00652 0.00680 1.86562 A19 2.12763 -0.00009 0.00000 -0.00091 -0.00090 2.12673 A20 2.13169 0.00016 0.00000 0.00659 0.00518 2.13687 A21 2.12306 0.00100 0.00000 0.00354 0.00339 2.12645 A22 1.85509 0.00047 0.00000 0.00675 0.00684 1.86193 A23 2.22925 -0.00075 0.00000 -0.04149 -0.04190 2.18735 A24 2.30495 -0.00148 0.00000 -0.01032 -0.01026 2.29469 A25 2.12168 -0.00084 0.00000 -0.01074 -0.01107 2.11062 A26 1.85874 -0.00042 0.00000 -0.00328 -0.00309 1.85565 A27 2.18363 0.00038 0.00000 0.02971 0.03011 2.21374 A28 2.30272 0.00126 0.00000 0.01397 0.01411 2.31683 A29 1.93427 -0.00006 0.00000 0.00054 0.00034 1.93461 A30 1.70151 0.00036 0.00000 0.00328 0.00274 1.70425 A31 1.55359 0.00052 0.00000 0.01933 0.01947 1.57306 A32 1.91919 -0.00081 0.00000 -0.00935 -0.00920 1.90999 A33 0.88240 0.00039 0.00000 0.01743 0.01744 0.89985 A34 2.07769 0.00005 0.00000 0.00289 0.00301 2.08070 A35 1.87978 -0.00016 0.00000 -0.00633 -0.00646 1.87332 A36 2.20871 0.00008 0.00000 -0.00348 -0.00351 2.20520 A37 1.56445 0.00052 0.00000 0.03540 0.03544 1.59989 A38 2.46449 -0.00063 0.00000 -0.02372 -0.02406 2.44043 A39 1.66748 0.00027 0.00000 0.00797 0.00733 1.67481 A40 1.90401 0.00001 0.00000 0.00584 0.00589 1.90990 A41 1.57209 -0.00007 0.00000 -0.00853 -0.00845 1.56364 A42 0.89432 -0.00002 0.00000 -0.00380 -0.00395 0.89037 A43 1.88131 0.00015 0.00000 0.00131 0.00128 1.88258 A44 2.08896 -0.00016 0.00000 -0.00511 -0.00489 2.08407 A45 2.20951 -0.00009 0.00000 0.00160 0.00161 2.21112 A46 2.44395 0.00017 0.00000 0.01249 0.01268 2.45663 A47 1.58797 -0.00012 0.00000 -0.01561 -0.01583 1.57214 A48 1.93126 0.00042 0.00000 -0.01568 -0.01643 1.91483 A49 1.93007 -0.00031 0.00000 0.00853 0.00819 1.93826 A50 1.82880 -0.00006 0.00000 -0.00382 -0.00299 1.82581 A51 1.94099 0.00011 0.00000 -0.00017 0.00075 1.94173 A52 1.92037 -0.00030 0.00000 0.00776 0.00711 1.92748 A53 1.90914 0.00013 0.00000 0.00348 0.00338 1.91252 A54 1.98964 0.00019 0.00000 0.06492 0.06402 2.05366 A55 0.71673 0.00209 0.00000 0.02610 0.02631 0.74305 A56 2.30394 0.00179 0.00000 0.06964 0.06875 2.37269 A57 1.60203 -0.00019 0.00000 0.04944 0.04890 1.65093 A58 1.93052 -0.00022 0.00000 -0.00931 -0.00911 1.92140 A59 1.92830 0.00008 0.00000 0.00942 0.00915 1.93745 A60 1.83214 -0.00013 0.00000 0.00099 0.00096 1.83309 A61 1.93814 0.00013 0.00000 0.00846 0.00813 1.94627 A62 1.91294 0.00002 0.00000 0.00198 0.00197 1.91491 A63 1.91900 0.00011 0.00000 -0.01220 -0.01170 1.90730 A64 2.02092 -0.00010 0.00000 -0.00323 -0.00372 2.01721 A65 0.74143 -0.00212 0.00000 -0.00154 -0.00156 0.73987 A66 2.31454 -0.00208 0.00000 -0.00467 -0.00496 2.30958 A67 1.61039 -0.00014 0.00000 -0.00233 -0.00260 1.60779 D1 -0.00323 -0.00019 0.00000 -0.01854 -0.01826 -0.02149 D2 2.95392 0.00010 0.00000 -0.02584 -0.02609 2.92783 D3 -2.99854 0.00047 0.00000 -0.03294 -0.03232 -3.03086 D4 -0.04140 0.00076 0.00000 -0.04024 -0.04015 -0.08154 D5 2.80021 -0.00013 0.00000 0.00992 0.00989 2.81010 D6 0.13270 0.00011 0.00000 0.00094 0.00087 0.13357 D7 -1.91593 0.00029 0.00000 -0.00635 -0.00623 -1.92216 D8 -0.48982 -0.00076 0.00000 0.02465 0.02426 -0.46556 D9 3.12585 -0.00053 0.00000 0.01567 0.01524 3.14110 D10 1.07722 -0.00034 0.00000 0.00838 0.00814 1.08537 D11 0.54012 0.00003 0.00000 0.06017 0.06047 0.60058 D12 -3.10199 -0.00023 0.00000 0.00094 0.00253 -3.09946 D13 -1.05701 -0.00056 0.00000 0.02906 0.02966 -1.02735 D14 -2.78808 0.00034 0.00000 0.05392 0.05369 -2.73439 D15 -0.14700 0.00008 0.00000 -0.00531 -0.00425 -0.15125 D16 1.89798 -0.00024 0.00000 0.02281 0.02288 1.92086 D17 -0.16115 -0.00030 0.00000 -0.04131 -0.04236 -0.20352 D18 -2.86783 -0.00020 0.00000 -0.04797 -0.04904 -2.91687 D19 1.81524 0.00003 0.00000 -0.03571 -0.03761 1.77764 D20 1.06195 -0.00030 0.00000 -0.01999 -0.02021 1.04174 D21 -0.87541 -0.00058 0.00000 -0.02605 -0.02607 -0.90148 D22 -3.12945 -0.00045 0.00000 -0.02564 -0.02570 3.12803 D23 1.56195 -0.00035 0.00000 -0.01253 -0.01223 1.54972 D24 -3.14098 0.00030 0.00000 -0.02518 -0.02544 3.11677 D25 1.20484 0.00002 0.00000 -0.03124 -0.03129 1.17355 D26 -1.04920 0.00015 0.00000 -0.03083 -0.03092 -1.08012 D27 -2.64098 0.00025 0.00000 -0.01772 -0.01745 -2.65844 D28 -1.23860 0.00058 0.00000 -0.02565 -0.02569 -1.26428 D29 3.10722 0.00030 0.00000 -0.03171 -0.03154 3.07568 D30 0.85318 0.00043 0.00000 -0.03130 -0.03117 0.82201 D31 -0.73860 0.00053 0.00000 -0.01819 -0.01770 -0.75631 D32 0.14865 0.00037 0.00000 0.07119 0.07034 0.21900 D33 2.83501 0.00010 0.00000 0.01875 0.01913 2.85414 D34 -1.82939 0.00015 0.00000 0.03047 0.03102 -1.79837 D35 -1.00102 0.00006 0.00000 -0.03494 -0.03466 -1.03569 D36 -3.08099 -0.00008 0.00000 -0.04076 -0.04078 -3.12177 D37 0.95316 -0.00019 0.00000 -0.04315 -0.04320 0.90996 D38 -1.50426 0.00015 0.00000 -0.01120 -0.01136 -1.51562 D39 -3.09443 0.00017 0.00000 -0.03755 -0.03736 -3.13179 D40 1.10879 0.00003 0.00000 -0.04337 -0.04347 1.06532 D41 -1.14025 -0.00007 0.00000 -0.04576 -0.04589 -1.18614 D42 2.68552 0.00027 0.00000 -0.01381 -0.01405 2.67146 D43 1.28473 0.00019 0.00000 -0.03784 -0.03754 1.24719 D44 -0.79524 0.00004 0.00000 -0.04366 -0.04365 -0.83889 D45 -3.04428 -0.00006 0.00000 -0.04605 -0.04607 -3.09035 D46 0.78149 0.00028 0.00000 -0.01410 -0.01423 0.76726 D47 -1.05811 -0.00007 0.00000 0.01417 0.01368 -1.04443 D48 1.09515 -0.00001 0.00000 0.02505 0.02405 1.11920 D49 -3.12006 0.00009 0.00000 0.01597 0.01539 -3.10466 D50 -1.22311 -0.00037 0.00000 0.10236 0.10073 -1.12237 D51 0.93555 -0.00016 0.00000 0.09713 0.09586 1.03140 D52 2.99089 -0.00019 0.00000 0.10330 0.10223 3.09312 D53 -2.99030 -0.00031 0.00000 0.00838 0.00800 -2.98230 D54 0.16365 0.00012 0.00000 0.01050 0.01047 0.17411 D55 2.26656 0.00004 0.00000 0.01754 0.01766 2.28422 D56 1.89097 -0.00070 0.00000 -0.02526 -0.02550 1.86547 D57 -2.76824 0.00010 0.00000 -0.00062 -0.00090 -2.76914 D58 -0.09506 0.00007 0.00000 -0.01462 -0.01478 -0.10985 D59 -1.23646 -0.00024 0.00000 -0.02299 -0.02285 -1.25931 D60 0.38751 0.00057 0.00000 0.00165 0.00174 0.38926 D61 3.06069 0.00054 0.00000 -0.01236 -0.01214 3.04855 D62 -2.00818 -0.00043 0.00000 0.01869 0.01923 -1.98895 D63 2.98317 0.00005 0.00000 0.00322 0.00373 2.98690 D64 -0.16669 -0.00010 0.00000 -0.00100 -0.00073 -0.16742 D65 -2.31768 0.00088 0.00000 0.01456 0.01438 -2.30330 D66 -1.85528 0.00006 0.00000 -0.01775 -0.01794 -1.87322 D67 0.10125 0.00021 0.00000 -0.00809 -0.00843 0.09282 D68 2.80029 0.00000 0.00000 -0.01180 -0.01172 2.78857 D69 1.27685 -0.00014 0.00000 -0.02277 -0.02333 1.25351 D70 -3.04981 0.00002 0.00000 -0.01311 -0.01382 -3.06363 D71 -0.35077 -0.00020 0.00000 -0.01682 -0.01712 -0.36788 D72 1.89682 -0.00044 0.00000 0.03989 0.03937 1.93620 D73 -0.04851 0.00023 0.00000 0.02898 0.02911 -0.01940 D74 -1.83943 -0.00015 0.00000 0.01701 0.01781 -1.82162 D75 1.78397 0.00010 0.00000 0.02326 0.02355 1.80752 D76 -0.95266 0.00034 0.00000 0.03415 0.03466 -0.91801 D77 1.78687 0.00022 0.00000 0.02580 0.02540 1.81228 D78 -0.00405 -0.00016 0.00000 0.01384 0.01411 0.01006 D79 -2.66383 0.00009 0.00000 0.02008 0.01984 -2.64399 D80 0.88272 0.00033 0.00000 0.03098 0.03095 0.91367 D81 -1.86833 0.00017 0.00000 0.01255 0.01240 -1.85593 D82 2.62393 -0.00021 0.00000 0.00058 0.00110 2.62504 D83 -0.03585 0.00003 0.00000 0.00683 0.00684 -0.02901 D84 -2.77248 0.00028 0.00000 0.01772 0.01795 -2.75454 D85 0.84463 0.00017 0.00000 0.05881 0.05816 0.90278 D86 -0.94629 -0.00021 0.00000 0.04684 0.04686 -0.89944 D87 2.67711 0.00004 0.00000 0.05309 0.05260 2.72970 D88 -0.05953 0.00028 0.00000 0.06398 0.06370 0.00417 D89 2.90416 -0.00014 0.00000 0.04296 0.04263 2.94679 D90 -0.52102 -0.00011 0.00000 0.03908 0.03874 -0.48229 D91 -1.82528 0.00011 0.00000 0.03901 0.03947 -1.78581 D92 1.03272 0.00013 0.00000 0.03512 0.03558 1.06830 D93 1.65675 0.00008 0.00000 0.00398 0.00481 1.66156 D94 -1.76844 0.00011 0.00000 0.00009 0.00092 -1.76752 D95 -2.90908 -0.00009 0.00000 0.02263 0.02370 -2.88538 D96 0.41531 0.00022 0.00000 0.05044 0.04965 0.46496 D97 -1.64804 -0.00031 0.00000 0.01315 0.01369 -1.63435 D98 1.67635 0.00000 0.00000 0.04096 0.03964 1.71599 D99 1.81544 -0.00009 0.00000 0.02114 0.02186 1.83730 D100 -1.14336 0.00021 0.00000 0.04895 0.04781 -1.09554 D101 0.27745 0.00003 0.00000 -0.07307 -0.07310 0.20435 D102 0.01503 -0.00080 0.00000 -0.09797 -0.09984 -0.08481 D103 0.17643 0.00013 0.00000 -0.05838 -0.05822 0.11821 D104 -1.87490 0.00006 0.00000 -0.07273 -0.07248 -1.94738 D105 -2.13732 -0.00077 0.00000 -0.09764 -0.09921 -2.23654 D106 -1.97592 0.00015 0.00000 -0.05805 -0.05760 -2.03352 D107 2.29013 0.00002 0.00000 -0.08226 -0.08213 2.20800 D108 2.02771 -0.00080 0.00000 -0.10716 -0.10886 1.91885 D109 2.18911 0.00012 0.00000 -0.06757 -0.06724 2.12186 D110 -0.14415 0.00053 0.00000 -0.03706 -0.03715 -0.18130 D111 0.16515 -0.00073 0.00000 -0.02680 -0.02691 0.13824 D112 -0.09453 0.00041 0.00000 -0.02876 -0.02878 -0.12331 D113 2.00469 0.00039 0.00000 -0.03644 -0.03660 1.96809 D114 2.31398 -0.00087 0.00000 -0.02618 -0.02636 2.28762 D115 2.05430 0.00028 0.00000 -0.02814 -0.02823 2.02607 D116 -2.15836 0.00057 0.00000 -0.03657 -0.03668 -2.19504 D117 -1.84906 -0.00069 0.00000 -0.02631 -0.02644 -1.87550 D118 -2.10874 0.00046 0.00000 -0.02827 -0.02831 -2.13705 Item Value Threshold Converged? Maximum Force 0.009729 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.159147 0.001800 NO RMS Displacement 0.036731 0.001200 NO Predicted change in Energy=-5.730918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687418 -0.706499 0.224119 2 1 0 -1.184107 -1.551195 -0.207071 3 6 0 0.687198 -0.695520 0.254979 4 1 0 1.208466 -1.545078 -0.137166 5 6 0 -1.414434 0.409235 0.593355 6 1 0 -0.988165 1.104358 1.283390 7 6 0 1.412417 0.451994 0.562264 8 1 0 1.028964 1.152794 1.273165 9 8 0 2.781321 0.524845 0.559556 10 8 0 -2.768216 0.528499 0.607107 11 6 0 1.156601 0.935521 -2.119694 12 6 0 -1.133001 0.955502 -2.107599 13 8 0 0.005919 0.388228 -2.672317 14 8 0 -2.222147 0.732445 -2.559574 15 8 0 2.238235 0.710929 -2.568613 16 6 0 0.725612 1.748216 -0.958390 17 1 0 1.368097 2.519112 -0.594809 18 6 0 -0.668206 1.765882 -0.958232 19 1 0 -1.295790 2.538235 -0.573958 20 6 0 -3.645837 -0.456128 -0.012283 21 1 0 -3.481957 -0.471022 -1.070972 22 1 0 -3.497764 -1.435348 0.420956 23 1 0 -4.641387 -0.110225 0.209305 24 6 0 3.602992 -0.520384 -0.023342 25 1 0 3.416170 -1.462204 0.476274 26 1 0 3.435957 -0.596181 -1.083288 27 1 0 4.618586 -0.209504 0.155294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070578 0.000000 3 C 1.375006 2.108898 0.000000 4 H 2.104310 2.393602 1.071096 0.000000 5 C 1.381937 2.130028 2.398299 3.351508 0.000000 6 H 2.119365 3.051530 2.665339 3.723262 1.068200 7 C 2.421932 3.368468 1.391817 2.125816 2.827345 8 H 2.739240 3.794778 2.137703 3.049552 2.642955 9 O 3.696063 4.541176 2.442829 2.691445 4.197484 10 O 2.449821 2.738142 3.682676 4.546171 1.359095 11 C 3.404423 3.914179 2.918854 3.175922 3.774630 12 C 2.897878 3.146132 3.408925 3.951959 2.769975 13 O 3.173087 3.354841 3.194951 3.407460 3.561244 14 O 3.489255 3.439013 4.292445 4.777476 3.270753 15 O 4.285779 4.733552 3.515180 3.473029 4.840564 16 C 3.069301 3.885565 2.728660 3.428315 2.963204 17 H 3.911566 4.819905 3.394057 4.092989 3.688603 18 C 2.740619 3.439971 3.060638 3.893392 2.191979 19 H 3.396371 4.107373 3.882853 4.809940 2.430913 20 C 2.978391 2.701339 4.347865 4.976512 2.468767 21 H 3.089038 2.682016 4.380684 4.901598 2.796335 22 H 2.909985 2.400177 4.253093 4.740480 2.787915 23 H 3.998704 3.768627 5.360827 6.033210 3.290982 24 C 4.301570 4.900270 2.934279 2.607050 5.139949 25 H 4.180204 4.651605 2.843249 2.292844 5.181768 26 H 4.327090 4.798416 3.058840 2.599474 5.229558 27 H 5.329673 5.966799 3.962570 3.673990 6.080465 6 7 8 9 10 6 H 0.000000 7 C 2.590057 0.000000 8 H 2.017736 1.069363 0.000000 9 O 3.881855 1.370844 1.993569 0.000000 10 O 1.989361 4.181574 3.905375 5.549743 0.000000 11 C 4.026103 2.737177 3.402204 3.160182 4.796384 12 C 3.397343 3.723015 4.017783 4.756164 3.197794 13 O 4.141094 3.527721 4.147049 4.262221 4.297688 14 O 4.053321 4.799436 5.043442 5.899726 3.219884 15 O 5.040077 3.248294 4.051771 3.180410 5.931529 16 C 2.894333 2.112885 2.329461 2.833150 4.018124 17 H 3.328833 2.369337 2.339052 2.703121 4.745127 18 C 2.358995 2.892612 2.869738 3.967757 2.896800 19 H 2.366511 3.602469 3.276552 4.686302 2.757171 20 C 3.343219 5.171144 5.108304 6.526690 1.457173 21 H 3.774102 5.241594 5.336681 6.548208 2.079523 22 H 3.673145 5.262310 5.283560 6.579398 2.103233 23 H 3.996862 6.090091 5.905920 7.458056 2.018659 24 C 5.042426 2.467200 3.332578 1.451694 6.487675 25 H 5.161089 2.772467 3.629325 2.087661 6.498203 26 H 5.297721 2.810912 3.795445 2.093844 6.527948 27 H 5.868090 3.298897 3.998859 2.019464 7.437313 11 12 13 14 15 11 C 0.000000 12 C 2.289721 0.000000 13 O 1.388882 1.392065 0.000000 14 O 3.413308 1.200115 2.257316 0.000000 15 O 1.192436 3.411391 2.257903 4.460444 0.000000 16 C 1.481503 2.324546 2.303274 3.504977 2.440658 17 H 2.208566 3.314951 3.272956 4.465685 2.814706 18 C 2.316983 1.481146 2.300100 2.459069 3.486209 19 H 3.312433 2.209886 3.274154 2.839311 4.450509 20 C 5.425983 3.563341 4.596090 3.150920 6.520672 21 H 4.959274 2.937203 3.932924 2.291591 6.029970 22 H 5.808532 4.207358 5.016928 3.900011 6.815110 23 H 6.335179 4.337349 5.490870 3.772202 7.464605 24 C 3.535418 5.380706 4.558682 6.475670 3.139602 25 H 4.194495 5.763389 4.996752 6.769304 3.921910 26 H 2.935253 4.932779 3.906307 5.996566 2.312847 27 H 4.297905 6.289568 5.443286 7.419798 3.732684 16 17 18 19 20 16 C 0.000000 17 H 1.067361 0.000000 18 C 1.393929 2.201355 0.000000 19 H 2.204083 2.664037 1.066797 0.000000 20 C 4.986363 5.859260 3.833855 3.847650 0.000000 21 H 4.758290 5.717575 3.596338 3.752596 1.071402 22 H 5.465764 6.351861 4.489592 4.650581 1.080968 23 H 5.798447 6.608624 4.546328 4.338302 1.076972 24 C 3.781558 3.815739 4.933981 5.801413 7.249123 25 H 4.427658 4.603552 5.400044 6.269693 7.150022 26 H 3.585772 3.770902 4.736996 5.698544 7.163691 27 H 4.497578 4.309718 5.752587 6.562142 8.269800 21 22 23 24 25 21 H 0.000000 22 H 1.776520 0.000000 23 H 1.764529 1.763127 0.000000 24 C 7.162156 7.173236 8.257854 0.000000 25 H 7.138667 6.914207 8.174554 1.082378 0.000000 26 H 6.919057 7.144469 8.194537 1.075701 1.783991 27 H 8.197006 8.212698 9.260662 1.077027 1.765811 26 27 26 H 0.000000 27 H 1.755624 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.695349 1.251761 -0.752867 2 1 0 1.186727 1.118940 -1.694697 3 6 0 -0.678981 1.285252 -0.725715 4 1 0 -1.205269 1.196793 -1.654393 5 6 0 1.427929 1.230001 0.418714 6 1 0 1.008394 1.656014 1.303900 7 6 0 -1.398947 1.202939 0.462573 8 1 0 -1.008620 1.642116 1.356053 9 8 0 -2.767637 1.184376 0.537120 10 8 0 2.782088 1.196007 0.529331 11 6 0 -1.160753 -1.490532 0.037583 12 6 0 1.128923 -1.498905 0.049349 13 8 0 -0.015461 -1.839476 -0.666362 14 8 0 2.214256 -1.858880 -0.314995 15 8 0 -2.246121 -1.834567 -0.316703 16 6 0 -0.719417 -0.662940 1.184389 17 1 0 -1.357261 -0.568906 2.035020 18 6 0 0.674409 -0.676649 1.194384 19 1 0 1.306748 -0.570891 2.047038 20 6 0 3.652687 0.929163 -0.608301 21 1 0 3.481308 -0.064984 -0.969139 22 1 0 3.505055 1.660732 -1.390289 23 1 0 4.650695 1.019141 -0.213645 24 6 0 -3.596187 0.981721 -0.637551 25 1 0 -3.408364 1.761772 -1.364041 26 1 0 -3.436830 0.004470 -1.057929 27 1 0 -4.609661 1.054255 -0.280345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0322551 0.4920759 0.3861612 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1070.9534459637 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629818282 A.U. after 14 cycles Convg = 0.4926D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338469 -0.002121340 0.002651140 2 1 -0.000532617 -0.000338496 0.000448194 3 6 0.002379354 0.000808863 -0.005140314 4 1 -0.000464190 0.000312656 -0.000843385 5 6 0.000583160 0.005838732 -0.001084094 6 1 -0.001022681 -0.000039890 0.001066899 7 6 0.000196191 -0.002792711 0.001762182 8 1 -0.000442905 0.000163755 -0.000313496 9 8 0.000230593 0.001802482 -0.000736758 10 8 -0.001572608 -0.001703719 -0.000048438 11 6 -0.000572308 0.000833247 0.001203301 12 6 -0.005954865 -0.000594924 -0.002638089 13 8 0.001021674 0.000287003 0.000223961 14 8 0.006553442 0.002983405 0.004674153 15 8 0.003474321 -0.000994120 -0.002195411 16 6 -0.001995049 -0.003747207 0.002342728 17 1 -0.000322366 0.000472663 -0.000804847 18 6 -0.003792044 -0.002818529 -0.001605163 19 1 0.000261719 0.000138857 0.000144839 20 6 0.001423997 0.002793220 0.001491805 21 1 -0.000157066 -0.000879642 -0.002741668 22 1 0.000973632 -0.000159208 0.001094207 23 1 0.000041051 -0.000018094 -0.000369173 24 6 -0.000004759 0.000664325 0.000618107 25 1 0.001248572 -0.000404568 -0.000956810 26 1 -0.001895724 -0.000708906 0.000594141 27 1 0.000003009 0.000222146 0.001161989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006553442 RMS 0.001999270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007155893 RMS 0.000879083 Search for a saddle point. Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05575 -0.00657 0.00175 0.00392 0.00749 Eigenvalues --- 0.00867 0.00964 0.01025 0.01232 0.01463 Eigenvalues --- 0.01701 0.01870 0.01985 0.02015 0.02338 Eigenvalues --- 0.02445 0.02771 0.02994 0.03423 0.03637 Eigenvalues --- 0.03780 0.03955 0.04032 0.04054 0.04531 Eigenvalues --- 0.04679 0.04755 0.04863 0.04976 0.05406 Eigenvalues --- 0.05460 0.05805 0.06912 0.08086 0.08812 Eigenvalues --- 0.09142 0.10209 0.10655 0.11069 0.11308 Eigenvalues --- 0.12012 0.12563 0.13645 0.13965 0.14376 Eigenvalues --- 0.15267 0.15905 0.16480 0.16764 0.17324 Eigenvalues --- 0.20361 0.23013 0.24091 0.29779 0.29949 Eigenvalues --- 0.32695 0.33574 0.36251 0.36417 0.38886 Eigenvalues --- 0.40026 0.40093 0.40155 0.40313 0.40542 Eigenvalues --- 0.40635 0.40773 0.40934 0.41153 0.41661 Eigenvalues --- 0.44793 0.49456 0.54116 0.64849 0.75260 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 R26 1 -0.54570 -0.53419 0.17466 -0.16148 -0.15022 D11 D18 D33 D82 D79 1 0.12341 0.12327 -0.11561 -0.11499 0.11497 RFO step: Lambda0=6.660011445D-05 Lambda=-6.96751261D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06533709 RMS(Int)= 0.00317289 Iteration 2 RMS(Cart)= 0.00385950 RMS(Int)= 0.00115954 Iteration 3 RMS(Cart)= 0.00001268 RMS(Int)= 0.00115949 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02310 0.00033 0.00000 0.00072 0.00072 2.02382 R2 2.59839 0.00133 0.00000 0.00774 0.00948 2.60787 R3 2.61148 0.00265 0.00000 0.02647 0.02727 2.63875 R4 2.02408 -0.00017 0.00000 -0.00207 -0.00207 2.02200 R5 2.63015 -0.00057 0.00000 -0.01971 -0.01867 2.61148 R6 2.01861 0.00026 0.00000 0.00016 0.00016 2.01876 R7 2.56832 0.00037 0.00000 0.00301 0.00391 2.57223 R8 4.14224 -0.00201 0.00000 -0.08733 -0.08891 4.05333 R9 2.02080 0.00006 0.00000 -0.00221 -0.00221 2.01860 R10 2.59052 0.00001 0.00000 -0.01473 -0.01320 2.57732 R11 3.99277 -0.00030 0.00000 0.07244 0.07057 4.06334 R12 2.74330 -0.00050 0.00000 0.00722 0.00799 2.75129 R13 2.75366 -0.00157 0.00000 -0.01038 -0.00930 2.74436 R14 2.62461 -0.00012 0.00000 0.00042 -0.00033 2.62428 R15 2.25338 0.00335 0.00000 0.02926 0.02949 2.28287 R16 2.79963 0.00024 0.00000 -0.01136 -0.01055 2.78908 R17 5.54682 -0.00007 0.00000 0.00553 0.00562 5.55244 R18 2.63062 0.00142 0.00000 0.00379 0.00341 2.63403 R19 2.26789 -0.00716 0.00000 -0.02740 -0.02758 2.24031 R20 2.79896 -0.00183 0.00000 -0.02081 -0.01995 2.77901 R21 5.55051 -0.00055 0.00000 0.05493 0.05441 5.60492 R22 4.33048 0.00055 0.00000 0.04567 0.04583 4.37631 R23 4.37065 -0.00049 0.00000 -0.02411 -0.02382 4.34682 R24 2.01702 -0.00013 0.00000 0.00008 0.00008 2.01710 R25 2.63414 0.00006 0.00000 0.00379 0.00270 2.63684 R26 6.77613 0.00058 0.00000 0.13064 0.12932 6.90545 R27 2.01595 0.00000 0.00000 0.00031 0.00031 2.01626 R28 6.79609 -0.00199 0.00000 -0.07611 -0.07641 6.71968 R29 2.02466 0.00187 0.00000 0.01554 0.01711 2.04177 R30 2.04273 0.00072 0.00000 0.00131 0.00131 2.04404 R31 2.03518 -0.00012 0.00000 -0.00016 -0.00016 2.03503 R32 2.04540 -0.00031 0.00000 -0.00079 -0.00079 2.04461 R33 2.03278 -0.00026 0.00000 -0.00334 -0.00199 2.03079 R34 2.03529 0.00026 0.00000 0.00014 0.00014 2.03543 A1 2.07048 0.00000 0.00000 -0.00929 -0.00968 2.06081 A2 2.09504 -0.00087 0.00000 -0.02013 -0.02002 2.07502 A3 2.11005 0.00081 0.00000 0.02152 0.01943 2.12947 A4 2.06233 0.00024 0.00000 0.00532 0.00479 2.06712 A5 2.13229 -0.00108 0.00000 -0.02749 -0.02839 2.10389 A6 2.07281 0.00099 0.00000 0.03118 0.03111 2.10392 A7 2.08065 0.00057 0.00000 0.00994 0.00886 2.08951 A8 2.21128 -0.00028 0.00000 -0.01847 -0.01708 2.19420 A9 1.70264 -0.00086 0.00000 0.00554 0.00228 1.70492 A10 1.91118 -0.00031 0.00000 -0.00261 -0.00231 1.90888 A11 1.48935 0.00081 0.00000 0.04625 0.04657 1.53593 A12 1.86707 0.00038 0.00000 -0.01609 -0.01598 1.85109 A13 2.09467 -0.00007 0.00000 0.00125 0.00043 2.09511 A14 2.16966 0.00080 0.00000 0.02851 0.02987 2.19953 A15 1.74927 -0.00093 0.00000 -0.02537 -0.02894 1.72034 A16 1.90134 -0.00055 0.00000 -0.01373 -0.01376 1.88758 A17 1.53064 0.00023 0.00000 -0.01555 -0.01505 1.51559 A18 1.86562 0.00032 0.00000 0.00591 0.00698 1.87260 A19 2.12673 -0.00020 0.00000 -0.00611 -0.00765 2.11908 A20 2.13687 -0.00009 0.00000 0.00579 0.00575 2.14263 A21 2.12645 -0.00026 0.00000 -0.01139 -0.01240 2.11405 A22 1.86193 -0.00117 0.00000 -0.01053 -0.01020 1.85173 A23 2.18735 0.00085 0.00000 -0.05811 -0.05874 2.12860 A24 2.29469 0.00144 0.00000 0.02187 0.02253 2.31722 A25 2.11062 0.00183 0.00000 0.02260 0.02158 2.13219 A26 1.85565 0.00019 0.00000 0.00497 0.00543 1.86108 A27 2.21374 -0.00011 0.00000 0.07522 0.07400 2.28774 A28 2.31683 -0.00202 0.00000 -0.02742 -0.02692 2.28991 A29 1.93461 0.00024 0.00000 0.00080 0.00034 1.93495 A30 1.70425 -0.00060 0.00000 -0.05436 -0.05447 1.64978 A31 1.57306 0.00025 0.00000 0.03274 0.03392 1.60699 A32 1.90999 0.00085 0.00000 0.00889 0.00691 1.91690 A33 0.89985 -0.00045 0.00000 -0.01445 -0.01437 0.88548 A34 2.08070 -0.00034 0.00000 0.00022 0.00071 2.08142 A35 1.87332 0.00103 0.00000 0.01051 0.01037 1.88369 A36 2.20520 -0.00102 0.00000 -0.00827 -0.00819 2.19701 A37 1.59989 -0.00006 0.00000 0.03186 0.03246 1.63235 A38 2.44043 0.00116 0.00000 -0.01632 -0.01763 2.42280 A39 1.67481 0.00085 0.00000 0.04149 0.04145 1.71626 A40 1.90990 -0.00020 0.00000 -0.00926 -0.01111 1.89879 A41 1.56364 -0.00042 0.00000 -0.02214 -0.02104 1.54259 A42 0.89037 0.00038 0.00000 0.01767 0.01848 0.90885 A43 1.88258 -0.00034 0.00000 -0.00673 -0.00724 1.87534 A44 2.08407 0.00017 0.00000 0.00529 0.00565 2.08972 A45 2.21112 0.00013 0.00000 -0.00011 0.00032 2.21144 A46 2.45663 -0.00027 0.00000 0.03910 0.03801 2.49464 A47 1.57214 0.00010 0.00000 -0.04534 -0.04508 1.52706 A48 1.91483 0.00048 0.00000 0.02896 0.02853 1.94336 A49 1.93826 -0.00080 0.00000 -0.01511 -0.01494 1.92332 A50 1.82581 -0.00014 0.00000 -0.00480 -0.00461 1.82120 A51 1.94173 0.00044 0.00000 -0.00115 -0.00165 1.94008 A52 1.92748 -0.00021 0.00000 -0.01395 -0.01319 1.91430 A53 1.91252 0.00018 0.00000 0.00564 0.00553 1.91805 A54 2.05366 -0.00070 0.00000 -0.01990 -0.02091 2.03275 A55 0.74305 -0.00199 0.00000 -0.00135 -0.00127 0.74178 A56 2.37269 -0.00267 0.00000 -0.02787 -0.02840 2.34429 A57 1.65093 -0.00061 0.00000 -0.02832 -0.02893 1.62200 A58 1.92140 0.00087 0.00000 0.00871 0.00878 1.93018 A59 1.93745 -0.00015 0.00000 -0.01476 -0.01676 1.92068 A60 1.83309 -0.00048 0.00000 0.00649 0.00770 1.84079 A61 1.94627 -0.00089 0.00000 -0.00936 -0.00938 1.93689 A62 1.91491 -0.00047 0.00000 -0.01209 -0.01224 1.90267 A63 1.90730 0.00115 0.00000 0.02203 0.02304 1.93035 A64 2.01721 0.00002 0.00000 -0.02833 -0.03031 1.98690 A65 0.73987 0.00096 0.00000 -0.01523 -0.01506 0.72480 A66 2.30958 0.00094 0.00000 -0.00644 -0.00850 2.30109 A67 1.60779 0.00003 0.00000 -0.00736 -0.00796 1.59982 D1 -0.02149 0.00011 0.00000 0.02482 0.02509 0.00360 D2 2.92783 0.00111 0.00000 0.08284 0.08039 3.00822 D3 -3.03086 0.00073 0.00000 0.09463 0.09730 -2.93356 D4 -0.08154 0.00174 0.00000 0.15265 0.15260 0.07105 D5 2.81010 -0.00017 0.00000 -0.02818 -0.02762 2.78248 D6 0.13357 -0.00007 0.00000 0.00254 0.00039 0.13396 D7 -1.92216 0.00035 0.00000 0.02940 0.02878 -1.89338 D8 -0.46556 -0.00074 0.00000 -0.09809 -0.09959 -0.56515 D9 3.14110 -0.00064 0.00000 -0.06737 -0.07158 3.06952 D10 1.08537 -0.00022 0.00000 -0.04051 -0.04319 1.04218 D11 0.60058 -0.00140 0.00000 -0.10348 -0.10195 0.49863 D12 -3.09946 -0.00118 0.00000 -0.07275 -0.06822 3.11550 D13 -1.02735 -0.00111 0.00000 -0.07054 -0.06749 -1.09484 D14 -2.73439 -0.00047 0.00000 -0.04791 -0.04845 -2.78284 D15 -0.15125 -0.00026 0.00000 -0.01718 -0.01472 -0.16597 D16 1.92086 -0.00018 0.00000 -0.01497 -0.01398 1.90688 D17 -0.20352 0.00055 0.00000 0.00538 0.00631 -0.19720 D18 -2.91687 0.00045 0.00000 0.03036 0.02893 -2.88794 D19 1.77764 -0.00048 0.00000 -0.01417 -0.01598 1.76165 D20 1.04174 -0.00042 0.00000 -0.08401 -0.08400 0.95774 D21 -0.90148 -0.00036 0.00000 -0.09177 -0.09056 -0.99204 D22 3.12803 -0.00026 0.00000 -0.07914 -0.07901 3.04902 D23 1.54972 -0.00072 0.00000 -0.03850 -0.03802 1.51170 D24 3.11677 0.00026 0.00000 -0.06917 -0.06942 3.04735 D25 1.17355 0.00032 0.00000 -0.07693 -0.07598 1.09757 D26 -1.08012 0.00042 0.00000 -0.06429 -0.06442 -1.14455 D27 -2.65844 -0.00004 0.00000 -0.02366 -0.02343 -2.68187 D28 -1.26428 0.00018 0.00000 -0.05857 -0.05881 -1.32309 D29 3.07568 0.00024 0.00000 -0.06633 -0.06537 3.01031 D30 0.82201 0.00034 0.00000 -0.05370 -0.05382 0.76819 D31 -0.75631 -0.00012 0.00000 -0.01306 -0.01283 -0.76913 D32 0.21900 -0.00104 0.00000 -0.05353 -0.05398 0.16501 D33 2.85414 -0.00077 0.00000 -0.02323 -0.02147 2.83268 D34 -1.79837 -0.00058 0.00000 -0.04275 -0.04010 -1.83846 D35 -1.03569 -0.00036 0.00000 -0.05700 -0.05700 -1.09269 D36 -3.12177 0.00000 0.00000 -0.05804 -0.05775 3.10367 D37 0.90996 0.00076 0.00000 -0.06644 -0.06703 0.84293 D38 -1.51562 -0.00027 0.00000 -0.04298 -0.04317 -1.55879 D39 -3.13179 -0.00027 0.00000 -0.05392 -0.05381 3.09759 D40 1.06532 0.00008 0.00000 -0.05495 -0.05456 1.01076 D41 -1.18614 0.00084 0.00000 -0.06335 -0.06384 -1.24998 D42 2.67146 -0.00019 0.00000 -0.03990 -0.03998 2.63148 D43 1.24719 0.00021 0.00000 -0.03513 -0.03512 1.21207 D44 -0.83889 0.00057 0.00000 -0.03617 -0.03587 -0.87476 D45 -3.09035 0.00133 0.00000 -0.04457 -0.04515 -3.13550 D46 0.76726 0.00030 0.00000 -0.02111 -0.02129 0.74597 D47 -1.04443 0.00037 0.00000 0.13497 0.13499 -0.90945 D48 1.11920 -0.00025 0.00000 0.11884 0.11754 1.23673 D49 -3.10466 0.00075 0.00000 0.14121 0.14066 -2.96401 D50 -1.12237 0.00043 0.00000 0.05844 0.06002 -1.06235 D51 1.03140 0.00078 0.00000 0.06685 0.06746 1.09886 D52 3.09312 0.00051 0.00000 0.06319 0.06401 -3.12606 D53 -2.98230 0.00055 0.00000 0.00872 0.00757 -2.97474 D54 0.17411 0.00021 0.00000 0.01165 0.01063 0.18474 D55 2.28422 0.00002 0.00000 0.04230 0.04121 2.32544 D56 1.86547 0.00064 0.00000 -0.03576 -0.03729 1.82818 D57 -2.76914 0.00053 0.00000 -0.02882 -0.02902 -2.79816 D58 -0.10985 -0.00034 0.00000 -0.02676 -0.02609 -0.13594 D59 -1.25931 0.00027 0.00000 -0.03199 -0.03324 -1.29255 D60 0.38926 0.00016 0.00000 -0.02505 -0.02497 0.36429 D61 3.04855 -0.00070 0.00000 -0.02298 -0.02205 3.02651 D62 -1.98895 0.00051 0.00000 0.08506 0.08701 -1.90194 D63 2.98690 -0.00010 0.00000 -0.00492 -0.00380 2.98310 D64 -0.16742 -0.00022 0.00000 0.00513 0.00602 -0.16139 D65 -2.30330 -0.00008 0.00000 0.01472 0.01514 -2.28816 D66 -1.87322 -0.00013 0.00000 -0.02758 -0.02566 -1.89889 D67 0.09282 -0.00009 0.00000 -0.02294 -0.02318 0.06965 D68 2.78857 -0.00015 0.00000 -0.02633 -0.02593 2.76263 D69 1.25351 -0.00022 0.00000 -0.01526 -0.01407 1.23945 D70 -3.06363 -0.00019 0.00000 -0.01062 -0.01158 -3.07520 D71 -0.36788 -0.00025 0.00000 -0.01401 -0.01434 -0.38222 D72 1.93620 0.00064 0.00000 0.03068 0.02952 1.96572 D73 -0.01940 0.00086 0.00000 0.12434 0.12417 0.10477 D74 -1.82162 0.00012 0.00000 0.08389 0.08484 -1.73678 D75 1.80752 0.00018 0.00000 0.08602 0.08632 1.89384 D76 -0.91801 0.00034 0.00000 0.12727 0.12930 -0.78871 D77 1.81228 0.00099 0.00000 0.07081 0.06958 1.88185 D78 0.01006 0.00026 0.00000 0.03036 0.03024 0.04030 D79 -2.64399 0.00032 0.00000 0.03250 0.03173 -2.61226 D80 0.91367 0.00048 0.00000 0.07374 0.07470 0.98837 D81 -1.85593 0.00036 0.00000 0.07672 0.07649 -1.77944 D82 2.62504 -0.00038 0.00000 0.03627 0.03715 2.66219 D83 -0.02901 -0.00031 0.00000 0.03840 0.03863 0.00962 D84 -2.75454 -0.00015 0.00000 0.07964 0.08161 -2.67293 D85 0.90278 0.00064 0.00000 0.11927 0.11721 1.01999 D86 -0.89944 -0.00010 0.00000 0.07882 0.07788 -0.82156 D87 2.72970 -0.00004 0.00000 0.08095 0.07936 2.80906 D88 0.00417 0.00012 0.00000 0.12219 0.12234 0.12651 D89 2.94679 -0.00040 0.00000 0.01330 0.01310 2.95989 D90 -0.48229 -0.00033 0.00000 0.07032 0.07126 -0.41103 D91 -1.78581 -0.00006 0.00000 0.02916 0.02975 -1.75606 D92 1.06830 0.00002 0.00000 0.08618 0.08791 1.15621 D93 1.66156 -0.00004 0.00000 -0.00198 -0.00017 1.66139 D94 -1.76752 0.00004 0.00000 0.05504 0.05799 -1.70953 D95 -2.88538 -0.00100 0.00000 0.05376 0.05342 -2.83196 D96 0.46496 -0.00017 0.00000 0.04802 0.04736 0.51231 D97 -1.63435 -0.00047 0.00000 0.01339 0.01134 -1.62301 D98 1.71599 0.00036 0.00000 0.00765 0.00528 1.72127 D99 1.83730 -0.00038 0.00000 0.04538 0.04481 1.88211 D100 -1.09554 0.00045 0.00000 0.03964 0.03874 -1.05680 D101 0.20435 -0.00008 0.00000 -0.04923 -0.04958 0.15476 D102 -0.08481 0.00041 0.00000 -0.03151 -0.03157 -0.11638 D103 0.11821 0.00020 0.00000 -0.04332 -0.04334 0.07487 D104 -1.94738 0.00030 0.00000 -0.04951 -0.04953 -1.99692 D105 -2.23654 0.00079 0.00000 -0.03179 -0.03152 -2.26806 D106 -2.03352 0.00058 0.00000 -0.04360 -0.04329 -2.07681 D107 2.20800 -0.00008 0.00000 -0.04626 -0.04642 2.16158 D108 1.91885 0.00041 0.00000 -0.02854 -0.02840 1.89045 D109 2.12186 0.00020 0.00000 -0.04035 -0.04018 2.08169 D110 -0.18130 0.00018 0.00000 -0.10175 -0.09965 -0.28095 D111 0.13824 0.00049 0.00000 -0.12723 -0.12690 0.01134 D112 -0.12331 0.00005 0.00000 -0.06958 -0.06906 -0.19237 D113 1.96809 0.00056 0.00000 -0.10786 -0.10680 1.86129 D114 2.28762 0.00088 0.00000 -0.13334 -0.13405 2.15358 D115 2.02607 0.00043 0.00000 -0.07569 -0.07620 1.94987 D116 -2.19504 0.00017 0.00000 -0.11425 -0.11285 -2.30789 D117 -1.87550 0.00048 0.00000 -0.13973 -0.14010 -2.01560 D118 -2.13705 0.00004 0.00000 -0.08208 -0.08226 -2.21931 Item Value Threshold Converged? Maximum Force 0.007156 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.280526 0.001800 NO RMS Displacement 0.065369 0.001200 NO Predicted change in Energy=-3.698404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693153 -0.695467 0.245814 2 1 0 -1.225685 -1.530120 -0.162493 3 6 0 0.685149 -0.708358 0.178082 4 1 0 1.164902 -1.547326 -0.281120 5 6 0 -1.406099 0.451698 0.600152 6 1 0 -0.981504 1.146713 1.291454 7 6 0 1.416719 0.405574 0.543745 8 1 0 1.030759 1.082676 1.274231 9 8 0 2.776871 0.505986 0.548047 10 8 0 -2.761860 0.572049 0.614195 11 6 0 1.200203 0.998781 -2.083773 12 6 0 -1.086889 0.864563 -2.121147 13 8 0 0.101855 0.368511 -2.653777 14 8 0 -2.146432 0.583997 -2.572929 15 8 0 2.312378 0.837303 -2.526892 16 6 0 0.679466 1.774681 -0.941341 17 1 0 1.262282 2.577174 -0.546770 18 6 0 -0.714157 1.720443 -0.984849 19 1 0 -1.392543 2.468848 -0.641209 20 6 0 -3.645141 -0.421158 0.029050 21 1 0 -3.465972 -0.531189 -1.030751 22 1 0 -3.537021 -1.366478 0.543509 23 1 0 -4.634178 -0.026979 0.190667 24 6 0 3.615983 -0.527891 -0.040764 25 1 0 3.353124 -1.501009 0.352406 26 1 0 3.527233 -0.508839 -1.111571 27 1 0 4.621813 -0.287679 0.260488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070958 0.000000 3 C 1.380025 2.107741 0.000000 4 H 2.110851 2.393590 1.069999 0.000000 5 C 1.396365 2.131145 2.428413 3.373838 0.000000 6 H 2.137788 3.055982 2.731047 3.786542 1.068282 7 C 2.398461 3.350818 1.381937 2.134862 2.823758 8 H 2.681662 3.739308 2.128096 3.058435 2.605916 9 O 3.684548 4.546542 2.446795 2.738987 4.183647 10 O 2.453946 2.717019 3.702905 4.551131 1.361164 11 C 3.447064 3.996448 2.880207 3.119850 3.780948 12 C 2.862032 3.096788 3.301613 3.778024 2.770889 13 O 3.189312 3.402008 3.085336 3.229550 3.587325 14 O 3.419701 3.335786 4.154045 4.556298 3.260987 15 O 4.366978 4.869596 3.514801 3.470828 4.873825 16 C 3.065135 3.893317 2.723715 3.421589 2.911369 17 H 3.893853 4.817418 3.413680 4.134193 3.599075 18 C 2.711383 3.391769 3.034722 3.834633 2.144931 19 H 3.359888 4.030975 3.883642 4.774918 2.368556 20 C 2.972619 2.668380 4.342362 4.949846 2.470090 21 H 3.056980 2.602042 4.327178 4.799945 2.805171 22 H 2.937085 2.422291 4.288751 4.777113 2.801749 23 H 3.997699 3.741922 5.362804 6.013598 3.288967 24 C 4.321905 4.945809 2.944529 2.665486 5.156712 25 H 4.127059 4.607760 2.788687 2.278555 5.150208 26 H 4.437227 4.953180 3.127372 2.710851 5.309463 27 H 5.330607 5.992980 3.959935 3.718909 6.082580 6 7 8 9 10 6 H 0.000000 7 C 2.619128 0.000000 8 H 2.013356 1.068196 0.000000 9 O 3.884401 1.363860 1.977074 0.000000 10 O 1.989619 4.182487 3.883342 5.539519 0.000000 11 C 4.021678 2.702338 3.363323 3.107283 4.812388 12 C 3.425867 3.685156 4.007568 4.709757 3.220744 13 O 4.164626 3.457511 4.099041 4.174480 4.349935 14 O 4.075189 4.737250 5.014366 5.829707 3.246022 15 O 5.052243 3.227601 4.018867 3.127423 5.973665 16 C 2.852813 2.150227 2.347560 2.868270 3.963426 17 H 3.234171 2.434937 2.367102 2.789700 4.643499 18 C 2.362668 2.933618 2.924880 4.001494 2.840570 19 H 2.377431 3.681463 3.385672 4.759325 2.654979 20 C 3.338689 5.154690 5.067153 6.509315 1.452254 21 H 3.792172 5.215097 5.304535 6.522378 2.102084 22 H 3.661451 5.261151 5.234208 6.585695 2.088961 23 H 3.991405 6.076604 5.873411 7.438778 2.010917 24 C 5.071094 2.459628 3.317608 1.455922 6.505053 25 H 5.165389 2.724212 3.594241 2.097229 6.462130 26 H 5.370670 2.833812 3.802283 2.085004 6.610543 27 H 5.875163 3.291423 3.975074 2.028893 7.441966 11 12 13 14 15 11 C 0.000000 12 C 2.291332 0.000000 13 O 1.388709 1.393870 0.000000 14 O 3.407533 1.185519 2.260036 0.000000 15 O 1.208041 3.423505 2.263245 4.466237 0.000000 16 C 1.475920 2.310902 2.289844 3.473544 2.461514 17 H 2.203986 3.306101 3.265618 4.438176 2.837382 18 C 2.322328 1.470590 2.297589 2.421759 3.509665 19 H 3.311257 2.203946 3.270332 2.802241 4.465891 20 C 5.473355 3.580654 4.675587 3.166506 6.603681 21 H 5.022236 2.965994 4.021574 2.315845 6.123768 22 H 5.910868 4.252186 5.145313 3.930684 6.964157 23 H 6.345492 4.326961 5.538707 3.768240 7.509111 24 C 3.512920 5.327656 4.469951 6.391680 3.121534 25 H 4.101096 5.606077 4.806556 6.568861 3.852429 26 H 2.938225 4.918902 3.857636 5.959894 2.300240 27 H 4.342575 6.291989 5.417891 7.388993 3.790589 16 17 18 19 20 16 C 0.000000 17 H 1.067406 0.000000 18 C 1.395357 2.198229 0.000000 19 H 2.205713 2.658712 1.066961 0.000000 20 C 4.946271 5.779651 3.768967 3.724994 0.000000 21 H 4.744438 5.679132 3.555902 3.667570 1.080457 22 H 5.463555 6.306696 4.453485 4.551051 1.081660 23 H 5.723831 6.487963 4.449931 4.174849 1.076889 24 C 3.838751 3.929043 4.969549 5.867394 7.262244 25 H 4.421806 4.670301 5.358057 6.266449 7.088466 26 H 3.654206 3.869429 4.793240 5.769927 7.263034 27 H 4.608668 4.488374 5.835752 6.677124 8.271270 21 22 23 24 25 21 H 0.000000 22 H 1.783550 0.000000 23 H 1.763745 1.767062 0.000000 24 C 7.150816 7.225654 8.268593 0.000000 25 H 7.025221 6.894108 8.123787 1.081959 0.000000 26 H 6.993708 7.306061 8.278686 1.074647 1.777060 27 H 8.193831 8.234713 9.259925 1.077102 1.757894 26 27 26 H 0.000000 27 H 1.769057 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.742428 1.247578 -0.741433 2 1 0 1.267793 1.116709 -1.665454 3 6 0 -0.637088 1.222693 -0.769482 4 1 0 -1.124950 1.070798 -1.709597 5 6 0 1.459474 1.194966 0.455610 6 1 0 1.049790 1.635895 1.338201 7 6 0 -1.363653 1.228247 0.406027 8 1 0 -0.961981 1.691415 1.280771 9 8 0 -2.723653 1.234542 0.508372 10 8 0 2.814649 1.134981 0.568175 11 6 0 -1.216568 -1.454846 0.119664 12 6 0 1.069359 -1.505113 -0.029370 13 8 0 -0.130530 -1.818997 -0.665465 14 8 0 2.118187 -1.869132 -0.445187 15 8 0 -2.339001 -1.793824 -0.171199 16 6 0 -0.670074 -0.637137 1.220134 17 1 0 -1.245925 -0.507620 2.109502 18 6 0 0.722199 -0.696267 1.148714 19 1 0 1.406054 -0.629584 1.964987 20 6 0 3.686790 0.878961 -0.564461 21 1 0 3.481133 -0.083883 -1.009459 22 1 0 3.595676 1.673253 -1.293012 23 1 0 4.678003 0.879681 -0.143526 24 6 0 -3.573259 1.031968 -0.656464 25 1 0 -3.296493 1.711012 -1.452036 26 1 0 -3.511895 0.010286 -0.983980 27 1 0 -4.572062 1.265186 -0.327601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0455304 0.4914341 0.3878729 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1073.0012507947 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.628799906 A.U. after 14 cycles Convg = 0.8964D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001430745 0.003148444 -0.004355473 2 1 -0.000514954 -0.000171048 -0.000286565 3 6 -0.008404418 -0.002245340 0.005409042 4 1 0.000494081 0.000170881 0.000278193 5 6 0.007398340 -0.004818292 -0.004129678 6 1 0.000096738 0.000903852 -0.000083131 7 6 0.003029971 0.006421595 0.003038148 8 1 -0.002306326 -0.000467801 0.000126587 9 8 0.003635291 -0.003159775 -0.002922173 10 8 -0.002059647 0.000509402 0.000405165 11 6 0.019030458 -0.003148848 -0.009568512 12 6 0.012133373 0.004616406 0.002967703 13 8 -0.003633895 -0.001401027 -0.001586851 14 8 -0.015409749 -0.006625933 -0.009068980 15 8 -0.020031775 0.004507350 0.009614867 16 6 0.002770409 0.001441277 -0.000461518 17 1 0.000142501 -0.000594086 0.000490777 18 6 0.004989726 -0.001341145 0.009446985 19 1 0.000483617 0.000845720 -0.001014542 20 6 0.000456999 0.000058463 -0.002559765 21 1 0.001302210 0.000959821 0.003831311 22 1 -0.000471686 -0.000511462 -0.000239221 23 1 -0.000476710 -0.000916820 0.000272111 24 6 -0.001001629 0.000444755 0.000468607 25 1 -0.000041928 -0.000077921 0.000467687 26 1 0.000160937 -0.000318838 -0.000089374 27 1 -0.000341189 0.001770370 -0.000451398 ------------------------------------------------------------------- Cartesian Forces: Max 0.020031775 RMS 0.005005939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019409906 RMS 0.002145726 Search for a saddle point. Step number 29 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05555 -0.00142 0.00178 0.00452 0.00751 Eigenvalues --- 0.00886 0.00988 0.01032 0.01242 0.01498 Eigenvalues --- 0.01733 0.01898 0.02012 0.02087 0.02341 Eigenvalues --- 0.02481 0.02778 0.02992 0.03435 0.03625 Eigenvalues --- 0.03763 0.03960 0.04018 0.04079 0.04523 Eigenvalues --- 0.04679 0.04739 0.04842 0.04964 0.05431 Eigenvalues --- 0.05490 0.05817 0.06907 0.08161 0.08762 Eigenvalues --- 0.09130 0.10210 0.10602 0.11062 0.11300 Eigenvalues --- 0.12003 0.12547 0.13634 0.13926 0.14354 Eigenvalues --- 0.15196 0.15841 0.16389 0.16738 0.17288 Eigenvalues --- 0.20251 0.23107 0.24111 0.29685 0.29969 Eigenvalues --- 0.32651 0.33520 0.36226 0.36449 0.38852 Eigenvalues --- 0.40026 0.40092 0.40155 0.40312 0.40542 Eigenvalues --- 0.40634 0.40773 0.40931 0.41151 0.41646 Eigenvalues --- 0.44784 0.49507 0.54058 0.64574 0.76014 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.54200 0.53857 -0.17370 0.16319 0.14185 D18 D11 D79 D33 D8 1 -0.12420 -0.11866 -0.11862 0.11720 0.11128 RFO step: Lambda0=1.173732332D-04 Lambda=-3.69256050D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.03145160 RMS(Int)= 0.00077092 Iteration 2 RMS(Cart)= 0.00082171 RMS(Int)= 0.00031172 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00031172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02382 0.00050 0.00000 -0.00038 -0.00038 2.02344 R2 2.60787 -0.00354 0.00000 -0.00167 -0.00099 2.60688 R3 2.63875 -0.00562 0.00000 -0.00943 -0.00911 2.62964 R4 2.02200 -0.00003 0.00000 0.00050 0.00050 2.02250 R5 2.61148 0.00434 0.00000 0.00734 0.00773 2.61921 R6 2.01876 0.00057 0.00000 0.00169 0.00169 2.02045 R7 2.57223 0.00151 0.00000 0.02687 0.02694 2.59916 R8 4.05333 -0.00216 0.00000 -0.13375 -0.13419 3.91914 R9 2.01860 0.00062 0.00000 -0.00015 -0.00015 2.01845 R10 2.57732 0.00267 0.00000 -0.01083 -0.01075 2.56657 R11 4.06334 -0.00087 0.00000 0.14163 0.14122 4.20456 R12 2.75129 -0.00130 0.00000 -0.01471 -0.01446 2.73683 R13 2.74436 -0.00043 0.00000 0.00363 0.00387 2.74823 R14 2.62428 0.00283 0.00000 0.02183 0.02188 2.64616 R15 2.28287 -0.01941 0.00000 -0.02372 -0.02373 2.25914 R16 2.78908 0.00113 0.00000 -0.00978 -0.00978 2.77930 R17 5.55244 -0.00167 0.00000 0.08033 0.08027 5.63271 R18 2.63403 -0.00120 0.00000 -0.01950 -0.01951 2.61452 R19 2.24031 0.01609 0.00000 0.02125 0.02143 2.26173 R20 2.77901 0.00504 0.00000 0.03421 0.03410 2.81311 R21 5.60492 0.00046 0.00000 -0.02513 -0.02536 5.57956 R22 4.37631 -0.00089 0.00000 0.00199 0.00276 4.37907 R23 4.34682 0.00266 0.00000 0.07465 0.07521 4.42204 R24 2.01710 -0.00019 0.00000 -0.00120 -0.00120 2.01590 R25 2.63684 -0.00156 0.00000 -0.00287 -0.00358 2.63327 R26 6.90545 -0.00251 0.00000 0.11218 0.11177 7.01722 R27 2.01626 -0.00004 0.00000 0.00109 0.00109 2.01736 R28 6.71968 0.00191 0.00000 -0.09418 -0.09464 6.62504 R29 2.04177 -0.00307 0.00000 -0.00984 -0.00948 2.03228 R30 2.04404 0.00029 0.00000 0.00136 0.00136 2.04540 R31 2.03503 0.00014 0.00000 0.00065 0.00065 2.03567 R32 2.04461 0.00025 0.00000 0.00001 0.00001 2.04462 R33 2.03079 0.00065 0.00000 0.00349 0.00385 2.03463 R34 2.03543 -0.00005 0.00000 0.00005 0.00005 2.03548 A1 2.06081 0.00129 0.00000 0.00495 0.00462 2.06543 A2 2.07502 0.00059 0.00000 0.00674 0.00642 2.08145 A3 2.12947 -0.00173 0.00000 -0.00884 -0.00833 2.12114 A4 2.06712 -0.00037 0.00000 -0.00577 -0.00649 2.06063 A5 2.10389 0.00165 0.00000 0.00880 0.00912 2.11301 A6 2.10392 -0.00141 0.00000 -0.00895 -0.00960 2.09432 A7 2.08951 0.00070 0.00000 -0.00041 -0.00103 2.08849 A8 2.19420 -0.00117 0.00000 -0.00744 -0.00730 2.18691 A9 1.70492 0.00166 0.00000 0.02249 0.02218 1.72710 A10 1.90888 -0.00001 0.00000 -0.00774 -0.00777 1.90110 A11 1.53593 -0.00084 0.00000 0.01853 0.01878 1.55471 A12 1.85109 0.00020 0.00000 -0.00627 -0.00652 1.84457 A13 2.09511 -0.00125 0.00000 0.00029 -0.00056 2.09455 A14 2.19953 0.00012 0.00000 0.00093 0.00085 2.20038 A15 1.72034 -0.00046 0.00000 -0.02242 -0.02269 1.69764 A16 1.88758 0.00167 0.00000 0.02026 0.02018 1.90776 A17 1.51559 0.00009 0.00000 -0.02636 -0.02610 1.48949 A18 1.87260 -0.00077 0.00000 0.00428 0.00401 1.87661 A19 2.11908 0.00113 0.00000 0.00509 0.00500 2.12407 A20 2.14263 -0.00084 0.00000 -0.00450 -0.00437 2.13826 A21 2.11405 0.00273 0.00000 -0.00216 -0.00225 2.11180 A22 1.85173 0.00120 0.00000 0.00315 0.00321 1.85494 A23 2.12860 -0.00026 0.00000 -0.02732 -0.02738 2.10123 A24 2.31722 -0.00394 0.00000 -0.00103 -0.00102 2.31621 A25 2.13219 -0.00326 0.00000 -0.00649 -0.00649 2.12571 A26 1.86108 -0.00030 0.00000 -0.00108 -0.00099 1.86009 A27 2.28774 0.00009 0.00000 0.03928 0.03903 2.32677 A28 2.28991 0.00356 0.00000 0.00755 0.00744 2.29735 A29 1.93495 -0.00084 0.00000 -0.00066 -0.00093 1.93402 A30 1.64978 0.00133 0.00000 -0.00872 -0.00908 1.64070 A31 1.60699 -0.00052 0.00000 -0.01597 -0.01555 1.59144 A32 1.91690 -0.00098 0.00000 -0.00531 -0.00567 1.91122 A33 0.88548 0.00105 0.00000 -0.00779 -0.00775 0.87772 A34 2.08142 -0.00016 0.00000 0.00696 0.00680 2.08822 A35 1.88369 -0.00069 0.00000 0.00352 0.00354 1.88723 A36 2.19701 0.00100 0.00000 0.00562 0.00538 2.20239 A37 1.63235 -0.00046 0.00000 0.00759 0.00746 1.63981 A38 2.42280 -0.00057 0.00000 -0.01979 -0.01983 2.40297 A39 1.71626 -0.00062 0.00000 0.02487 0.02431 1.74057 A40 1.89879 0.00057 0.00000 0.00164 0.00127 1.90006 A41 1.54259 0.00062 0.00000 0.00391 0.00434 1.54693 A42 0.90885 -0.00067 0.00000 0.01157 0.01200 0.92084 A43 1.87534 0.00062 0.00000 -0.00460 -0.00451 1.87083 A44 2.08972 -0.00023 0.00000 -0.00784 -0.00798 2.08174 A45 2.21144 -0.00075 0.00000 -0.00180 -0.00196 2.20948 A46 2.49464 0.00040 0.00000 0.02759 0.02781 2.52246 A47 1.52706 0.00041 0.00000 -0.02164 -0.02177 1.50529 A48 1.94336 0.00044 0.00000 -0.00802 -0.00812 1.93524 A49 1.92332 0.00023 0.00000 0.00537 0.00545 1.92878 A50 1.82120 0.00019 0.00000 0.00847 0.00842 1.82962 A51 1.94008 -0.00032 0.00000 -0.00430 -0.00434 1.93574 A52 1.91430 -0.00019 0.00000 0.00501 0.00512 1.91941 A53 1.91805 -0.00032 0.00000 -0.00579 -0.00581 1.91224 A54 2.03275 0.00037 0.00000 0.01496 0.01479 2.04754 A55 0.74178 0.00485 0.00000 0.03008 0.02995 0.77174 A56 2.34429 0.00424 0.00000 0.02886 0.02862 2.37291 A57 1.62200 -0.00039 0.00000 -0.00132 -0.00138 1.62062 A58 1.93018 0.00002 0.00000 -0.00136 -0.00111 1.92907 A59 1.92068 -0.00027 0.00000 0.00520 0.00449 1.92517 A60 1.84079 -0.00052 0.00000 -0.00425 -0.00406 1.83673 A61 1.93689 0.00048 0.00000 0.00378 0.00397 1.94086 A62 1.90267 0.00047 0.00000 0.00162 0.00156 1.90423 A63 1.93035 -0.00023 0.00000 -0.00548 -0.00535 1.92499 A64 1.98690 0.00084 0.00000 -0.01726 -0.01773 1.96917 A65 0.72480 -0.00418 0.00000 -0.02485 -0.02439 0.70042 A66 2.30109 -0.00357 0.00000 -0.02078 -0.02139 2.27970 A67 1.59982 0.00038 0.00000 -0.00330 -0.00372 1.59610 D1 0.00360 0.00058 0.00000 0.04366 0.04372 0.04731 D2 3.00822 -0.00057 0.00000 -0.00584 -0.00595 3.00227 D3 -2.93356 -0.00038 0.00000 0.02673 0.02698 -2.90658 D4 0.07105 -0.00154 0.00000 -0.02278 -0.02269 0.04837 D5 2.78248 -0.00027 0.00000 0.00649 0.00658 2.78906 D6 0.13396 0.00093 0.00000 0.04833 0.04793 0.18189 D7 -1.89338 -0.00019 0.00000 0.04092 0.04112 -1.85226 D8 -0.56515 0.00078 0.00000 0.02334 0.02324 -0.54191 D9 3.06952 0.00198 0.00000 0.06518 0.06459 3.13410 D10 1.04218 0.00086 0.00000 0.05777 0.05778 1.09996 D11 0.49863 0.00061 0.00000 0.01240 0.01257 0.51120 D12 3.11550 0.00238 0.00000 0.07024 0.07071 -3.09698 D13 -1.09484 0.00098 0.00000 0.05615 0.05614 -1.03869 D14 -2.78284 -0.00048 0.00000 -0.03786 -0.03776 -2.82060 D15 -0.16597 0.00129 0.00000 0.01999 0.02038 -0.14559 D16 1.90688 -0.00011 0.00000 0.00589 0.00581 1.91269 D17 -0.19720 -0.00060 0.00000 -0.01677 -0.01668 -0.21388 D18 -2.88794 0.00028 0.00000 0.01972 0.01937 -2.86857 D19 1.76165 0.00114 0.00000 0.00398 0.00346 1.76511 D20 0.95774 -0.00036 0.00000 -0.03411 -0.03427 0.92347 D21 -0.99204 -0.00095 0.00000 -0.04011 -0.04018 -1.03223 D22 3.04902 -0.00053 0.00000 -0.04016 -0.04016 3.00886 D23 1.51170 -0.00057 0.00000 -0.00966 -0.00948 1.50222 D24 3.04735 0.00029 0.00000 -0.03118 -0.03121 3.01615 D25 1.09757 -0.00029 0.00000 -0.03718 -0.03712 1.06045 D26 -1.14455 0.00012 0.00000 -0.03723 -0.03710 -1.18164 D27 -2.68187 0.00009 0.00000 -0.00673 -0.00642 -2.68829 D28 -1.32309 0.00005 0.00000 -0.03422 -0.03429 -1.35739 D29 3.01031 -0.00054 0.00000 -0.04023 -0.04021 2.97010 D30 0.76819 -0.00012 0.00000 -0.04028 -0.04018 0.72801 D31 -0.76913 -0.00016 0.00000 -0.00978 -0.00951 -0.77864 D32 0.16501 -0.00025 0.00000 -0.02151 -0.02136 0.14365 D33 2.83268 0.00066 0.00000 0.02643 0.02710 2.85978 D34 -1.83846 0.00104 0.00000 0.00544 0.00621 -1.83226 D35 -1.09269 -0.00068 0.00000 -0.03560 -0.03538 -1.12807 D36 3.10367 -0.00058 0.00000 -0.04008 -0.03995 3.06371 D37 0.84293 -0.00110 0.00000 -0.03659 -0.03650 0.80643 D38 -1.55879 -0.00076 0.00000 -0.01719 -0.01731 -1.57610 D39 3.09759 0.00058 0.00000 -0.03164 -0.03164 3.06595 D40 1.01076 0.00068 0.00000 -0.03612 -0.03620 0.97455 D41 -1.24998 0.00016 0.00000 -0.03263 -0.03276 -1.28274 D42 2.63148 0.00050 0.00000 -0.01323 -0.01356 2.61792 D43 1.21207 -0.00117 0.00000 -0.04491 -0.04489 1.16717 D44 -0.87476 -0.00107 0.00000 -0.04939 -0.04946 -0.92423 D45 -3.13550 -0.00159 0.00000 -0.04590 -0.04601 3.10167 D46 0.74597 -0.00125 0.00000 -0.02650 -0.02682 0.71915 D47 -0.90945 -0.00066 0.00000 0.06571 0.06581 -0.84364 D48 1.23673 -0.00021 0.00000 0.07312 0.07318 1.30991 D49 -2.96401 -0.00093 0.00000 0.06690 0.06683 -2.89718 D50 -1.06235 -0.00052 0.00000 0.03384 0.03399 -1.02836 D51 1.09886 -0.00046 0.00000 0.02650 0.02659 1.12546 D52 -3.12606 -0.00062 0.00000 0.02700 0.02715 -3.09891 D53 -2.97474 -0.00054 0.00000 -0.00391 -0.00447 -2.97921 D54 0.18474 0.00012 0.00000 -0.00190 -0.00208 0.18266 D55 2.32544 -0.00006 0.00000 0.00954 0.00907 2.33450 D56 1.82818 -0.00040 0.00000 -0.00036 -0.00083 1.82735 D57 -2.79816 -0.00027 0.00000 -0.02284 -0.02318 -2.82134 D58 -0.13594 0.00029 0.00000 0.00791 0.00797 -0.12798 D59 -1.29255 0.00026 0.00000 0.00200 0.00197 -1.29059 D60 0.36429 0.00039 0.00000 -0.02049 -0.02038 0.34391 D61 3.02651 0.00096 0.00000 0.01026 0.01077 3.03727 D62 -1.90194 -0.00116 0.00000 0.03672 0.03715 -1.86479 D63 2.98310 0.00012 0.00000 0.00242 0.00304 2.98614 D64 -0.16139 -0.00023 0.00000 -0.00272 -0.00246 -0.16386 D65 -2.28816 0.00105 0.00000 0.02739 0.02760 -2.26056 D66 -1.89889 0.00006 0.00000 -0.00182 -0.00147 -1.90036 D67 0.06965 0.00061 0.00000 0.00863 0.00843 0.07808 D68 2.76263 -0.00027 0.00000 -0.01940 -0.01900 2.74363 D69 1.23945 -0.00035 0.00000 -0.00764 -0.00777 1.23168 D70 -3.07520 0.00020 0.00000 0.00282 0.00213 -3.07307 D71 -0.38222 -0.00068 0.00000 -0.02522 -0.02530 -0.40752 D72 1.96572 -0.00057 0.00000 0.00143 0.00078 1.96651 D73 0.10477 -0.00151 0.00000 0.02820 0.02813 0.13291 D74 -1.73678 -0.00133 0.00000 0.00126 0.00192 -1.73486 D75 1.89384 -0.00058 0.00000 0.03392 0.03404 1.92789 D76 -0.78871 -0.00088 0.00000 0.02266 0.02268 -0.76603 D77 1.88185 -0.00070 0.00000 0.01766 0.01704 1.89890 D78 0.04030 -0.00051 0.00000 -0.00929 -0.00917 0.03113 D79 -2.61226 0.00024 0.00000 0.02338 0.02295 -2.58931 D80 0.98837 -0.00007 0.00000 0.01212 0.01159 0.99997 D81 -1.77944 -0.00055 0.00000 0.05141 0.05123 -1.72821 D82 2.66219 -0.00036 0.00000 0.02447 0.02502 2.68721 D83 0.00962 0.00039 0.00000 0.05713 0.05714 0.06677 D84 -2.67293 0.00009 0.00000 0.04588 0.04578 -2.62714 D85 1.01999 -0.00076 0.00000 0.01814 0.01787 1.03786 D86 -0.82156 -0.00057 0.00000 -0.00881 -0.00834 -0.82990 D87 2.80906 0.00018 0.00000 0.02386 0.02378 2.83284 D88 0.12651 -0.00013 0.00000 0.01260 0.01242 0.13893 D89 2.95989 -0.00043 0.00000 0.02747 0.02698 2.98687 D90 -0.41103 -0.00027 0.00000 0.05774 0.05762 -0.35341 D91 -1.75606 -0.00066 0.00000 0.00011 0.00002 -1.75604 D92 1.15621 -0.00050 0.00000 0.03038 0.03066 1.18687 D93 1.66139 -0.00070 0.00000 0.02554 0.02541 1.68680 D94 -1.70953 -0.00054 0.00000 0.05581 0.05605 -1.65348 D95 -2.83196 0.00023 0.00000 0.03947 0.03923 -2.79273 D96 0.51231 0.00040 0.00000 0.03266 0.03286 0.54517 D97 -1.62301 -0.00024 0.00000 0.02594 0.02548 -1.59752 D98 1.72127 -0.00007 0.00000 0.01913 0.01911 1.74038 D99 1.88211 -0.00027 0.00000 0.01815 0.01771 1.89982 D100 -1.05680 -0.00010 0.00000 0.01133 0.01134 -1.04546 D101 0.15476 0.00066 0.00000 -0.01978 -0.01976 0.13500 D102 -0.11638 -0.00124 0.00000 -0.02071 -0.02070 -0.13707 D103 0.07487 0.00076 0.00000 -0.01532 -0.01500 0.05987 D104 -1.99692 0.00029 0.00000 -0.01784 -0.01789 -2.01481 D105 -2.26806 -0.00161 0.00000 -0.01877 -0.01883 -2.28688 D106 -2.07681 0.00038 0.00000 -0.01337 -0.01313 -2.08995 D107 2.16158 0.00103 0.00000 -0.01110 -0.01116 2.15042 D108 1.89045 -0.00087 0.00000 -0.01202 -0.01209 1.87835 D109 2.08169 0.00112 0.00000 -0.00663 -0.00640 2.07529 D110 -0.28095 0.00042 0.00000 -0.05349 -0.05366 -0.33461 D111 0.01134 -0.00142 0.00000 -0.07725 -0.07673 -0.06540 D112 -0.19237 0.00036 0.00000 -0.04082 -0.04142 -0.23379 D113 1.86129 0.00060 0.00000 -0.04907 -0.04922 1.81207 D114 2.15358 -0.00125 0.00000 -0.07282 -0.07229 2.08129 D115 1.94987 0.00053 0.00000 -0.03639 -0.03697 1.91290 D116 -2.30789 0.00136 0.00000 -0.04818 -0.04821 -2.35610 D117 -2.01560 -0.00049 0.00000 -0.07193 -0.07128 -2.08688 D118 -2.21931 0.00129 0.00000 -0.03550 -0.03596 -2.25527 Item Value Threshold Converged? Maximum Force 0.019410 0.000450 NO RMS Force 0.002146 0.000300 NO Maximum Displacement 0.150259 0.001800 NO RMS Displacement 0.031422 0.001200 NO Predicted change in Energy=-1.897285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685842 -0.683403 0.230035 2 1 0 -1.221615 -1.511006 -0.187742 3 6 0 0.693062 -0.718885 0.210357 4 1 0 1.168600 -1.553194 -0.262138 5 6 0 -1.379283 0.474622 0.568432 6 1 0 -0.949721 1.164689 1.262995 7 6 0 1.442364 0.385906 0.583261 8 1 0 1.054877 1.077170 1.299417 9 8 0 2.797027 0.479595 0.556060 10 8 0 -2.748571 0.599086 0.604932 11 6 0 1.191937 1.041021 -2.077337 12 6 0 -1.088631 0.825757 -2.143155 13 8 0 0.110320 0.373043 -2.664464 14 8 0 -2.141695 0.504484 -2.612524 15 8 0 2.300577 0.913340 -2.506058 16 6 0 0.642646 1.795858 -0.940855 17 1 0 1.203029 2.601185 -0.522029 18 6 0 -0.746501 1.695220 -0.984268 19 1 0 -1.448344 2.430570 -0.658204 20 6 0 -3.639810 -0.402389 0.041248 21 1 0 -3.447818 -0.539305 -1.008018 22 1 0 -3.545478 -1.338376 0.576575 23 1 0 -4.629769 -0.002749 0.185119 24 6 0 3.618986 -0.548335 -0.048276 25 1 0 3.319046 -1.527692 0.300359 26 1 0 3.567681 -0.484583 -1.121844 27 1 0 4.621031 -0.345125 0.290576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070756 0.000000 3 C 1.379500 2.109959 0.000000 4 H 2.106592 2.391745 1.070262 0.000000 5 C 1.391544 2.130581 2.418117 3.360595 0.000000 6 H 2.133561 3.055799 2.711943 3.768316 1.069175 7 C 2.407789 3.359986 1.386028 2.133016 2.823080 8 H 2.696905 3.754027 2.131379 3.061080 2.611999 9 O 3.686357 4.545901 2.445922 2.730101 4.176331 10 O 2.457677 2.722575 3.706423 4.552840 1.375418 11 C 3.438554 3.988564 2.929110 3.166298 3.732569 12 C 2.841097 3.049883 3.331571 3.780572 2.749632 13 O 3.182464 3.384943 3.129934 3.255997 3.561018 14 O 3.407452 3.284557 4.183436 4.551528 3.271184 15 O 4.353676 4.863937 3.553474 3.521412 4.815219 16 C 3.046736 3.870142 2.766182 3.457374 2.848124 17 H 3.862894 4.785474 3.437923 4.162643 3.518481 18 C 2.671340 3.337675 3.054074 3.839437 2.073921 19 H 3.326741 3.976024 3.906287 4.782849 2.309792 20 C 2.973305 2.670044 4.347706 4.953505 2.481341 21 H 3.030191 2.563793 4.320136 4.784938 2.791430 22 H 2.954082 2.452411 4.299198 4.792924 2.824788 23 H 4.002483 3.745581 5.370848 6.018721 3.307638 24 C 4.315929 4.937369 2.942281 2.657042 5.139014 25 H 4.093519 4.566851 2.749194 2.222942 5.114237 26 H 4.467613 4.986326 3.176963 2.763442 5.315032 27 H 5.317987 5.977004 3.946527 3.699216 6.062421 6 7 8 9 10 6 H 0.000000 7 C 2.605880 0.000000 8 H 2.006838 1.068116 0.000000 9 O 3.873917 1.358172 1.986143 0.000000 10 O 1.997202 4.196409 3.895779 5.547101 0.000000 11 C 3.969863 2.751485 3.379728 3.134692 4.787221 12 C 3.425789 3.746031 4.063144 4.743830 3.218503 13 O 4.144312 3.510303 4.135255 4.195417 4.348943 14 O 4.108080 4.803393 5.084224 5.867838 3.275557 15 O 4.983310 3.249402 4.007525 3.132278 5.938932 16 C 2.791230 2.224960 2.388570 2.935074 3.914343 17 H 3.143909 2.487249 2.379545 2.864306 4.570951 18 C 2.317963 2.993757 2.973578 4.050549 2.781250 19 H 2.354163 3.752076 3.453995 4.827413 2.576905 20 C 3.344395 5.171429 5.080568 6.517346 1.454303 21 H 3.781744 5.225138 5.311451 6.517867 2.094394 22 H 3.670758 5.277477 5.246011 6.597940 2.095143 23 H 4.008426 6.097570 5.892629 7.451681 2.019245 24 C 5.052422 2.451394 3.321627 1.448267 6.503003 25 H 5.137894 2.695149 3.593034 2.089758 6.436764 26 H 5.367912 2.860439 3.823057 2.083005 6.637103 27 H 5.853068 3.274751 3.969652 2.019315 7.436490 11 12 13 14 15 11 C 0.000000 12 C 2.291651 0.000000 13 O 1.400289 1.383545 0.000000 14 O 3.418684 1.196858 2.256445 0.000000 15 O 1.195486 3.409707 2.261469 4.462318 0.000000 16 C 1.470745 2.320332 2.297521 3.494951 2.444879 17 H 2.203001 3.321430 3.278514 4.466935 2.826624 18 C 2.319551 1.488636 2.303335 2.452680 3.494548 19 H 3.303917 2.215829 3.269240 2.830179 4.446455 20 C 5.469700 3.576097 4.688886 3.179509 6.596068 21 H 5.016792 2.952574 4.029459 2.317303 6.115419 22 H 5.928565 4.256348 5.176693 3.941712 6.982064 23 H 6.332489 4.318209 5.543445 3.778174 7.490751 24 C 3.540297 5.332758 4.472596 6.392906 3.148871 25 H 4.095890 5.562113 4.764335 6.514163 3.856410 26 H 2.980703 4.943815 3.881822 5.983089 2.340040 27 H 4.391707 6.316189 5.440086 7.408393 3.845699 16 17 18 19 20 16 C 0.000000 17 H 1.066769 0.000000 18 C 1.393464 2.198887 0.000000 19 H 2.203404 2.660344 1.067540 0.000000 20 C 4.912866 5.726415 3.717914 3.649303 0.000000 21 H 4.710562 5.632872 3.505821 3.597281 1.075438 22 H 5.446688 6.267008 4.412846 4.486381 1.082380 23 H 5.683411 6.426668 4.396627 4.093129 1.077232 24 C 3.892369 3.997594 4.996709 5.909629 7.260816 25 H 4.444065 4.711844 5.344727 6.270143 7.054015 26 H 3.713354 3.933613 4.835559 5.820102 7.301196 27 H 4.682710 4.585171 5.882060 6.741066 8.264801 21 22 23 24 25 21 H 0.000000 22 H 1.777354 0.000000 23 H 1.763087 1.764320 0.000000 24 C 7.131684 7.234926 8.270072 0.000000 25 H 6.962702 6.872687 8.094590 1.081967 0.000000 26 H 7.016636 7.362787 8.314956 1.076682 1.781168 27 H 8.174985 8.231659 9.257733 1.077129 1.758899 26 27 26 H 0.000000 27 H 1.767463 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.726406 1.235222 -0.736674 2 1 0 1.257362 1.095801 -1.656003 3 6 0 -0.652542 1.250289 -0.772644 4 1 0 -1.133636 1.077574 -1.712953 5 6 0 1.422388 1.173738 0.466747 6 1 0 1.002473 1.617651 1.344099 7 6 0 -1.398415 1.261915 0.395522 8 1 0 -1.001044 1.712658 1.278585 9 8 0 -2.753570 1.228104 0.479445 10 8 0 2.791776 1.146270 0.592427 11 6 0 -1.192929 -1.472063 0.163554 12 6 0 1.086793 -1.502440 -0.067975 13 8 0 -0.119354 -1.831851 -0.660338 14 8 0 2.132875 -1.861232 -0.525630 15 8 0 -2.308077 -1.819308 -0.091502 16 6 0 -0.627095 -0.646159 1.240960 17 1 0 -1.182585 -0.498212 2.139591 18 6 0 0.761407 -0.677569 1.127746 19 1 0 1.466636 -0.615537 1.926774 20 6 0 3.676207 0.918554 -0.539352 21 1 0 3.467511 -0.028378 -1.004467 22 1 0 3.592917 1.726843 -1.254389 23 1 0 4.667381 0.910830 -0.117520 24 6 0 -3.582701 0.998115 -0.685512 25 1 0 -3.274703 1.637063 -1.502539 26 1 0 -3.549026 -0.040030 -0.969001 27 1 0 -4.579601 1.270255 -0.381640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0363949 0.4914955 0.3873463 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.7893719081 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629319289 A.U. after 14 cycles Convg = 0.3934D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001601425 -0.000493482 0.000887695 2 1 -0.000409318 -0.000249996 0.000031524 3 6 -0.004227718 0.002585600 -0.001925171 4 1 0.000466877 -0.000391676 0.001271388 5 6 -0.004142339 -0.002190303 -0.001675443 6 1 -0.000630734 -0.000217099 0.000590310 7 6 -0.002838874 0.002478016 -0.000551873 8 1 -0.000368607 -0.000019067 -0.000146004 9 8 -0.001489799 0.000690446 0.000540055 10 8 0.001234863 -0.000177477 0.000319808 11 6 0.001616607 -0.001787114 -0.000407020 12 6 -0.003326106 0.001081227 -0.002500357 13 8 0.000435306 0.000820384 0.000192620 14 8 0.002385833 0.000768835 0.002090421 15 8 -0.000509653 0.000888297 0.000704067 16 6 0.002890709 0.000841255 -0.002159486 17 1 0.000133098 -0.000331532 0.000118417 18 6 0.000516729 -0.004697461 0.004678793 19 1 0.000479676 0.001249760 -0.001493186 20 6 0.002604109 0.000335574 0.000728181 21 1 0.000454123 0.000522901 -0.000223550 22 1 0.000292997 0.000030677 0.000136796 23 1 0.000137656 0.000099377 0.000157606 24 6 0.002893648 -0.002094875 -0.001782432 25 1 0.000844061 -0.000181178 -0.000290612 26 1 -0.001104405 -0.000560148 0.001139027 27 1 0.000059837 0.000999058 -0.000431572 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697461 RMS 0.001600596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003632279 RMS 0.000713489 Search for a saddle point. Step number 30 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05539 -0.00180 0.00188 0.00569 0.00763 Eigenvalues --- 0.00877 0.01006 0.01027 0.01257 0.01538 Eigenvalues --- 0.01778 0.01896 0.02012 0.02089 0.02338 Eigenvalues --- 0.02551 0.02880 0.03086 0.03429 0.03617 Eigenvalues --- 0.03756 0.03940 0.04039 0.04183 0.04521 Eigenvalues --- 0.04709 0.04720 0.04821 0.04968 0.05443 Eigenvalues --- 0.05469 0.05816 0.06904 0.08172 0.08777 Eigenvalues --- 0.09092 0.10192 0.10546 0.11076 0.11302 Eigenvalues --- 0.12002 0.12545 0.13619 0.13893 0.14348 Eigenvalues --- 0.15143 0.15793 0.16355 0.16738 0.17238 Eigenvalues --- 0.20194 0.23190 0.24170 0.29797 0.29997 Eigenvalues --- 0.32702 0.33548 0.36230 0.36529 0.38854 Eigenvalues --- 0.40026 0.40092 0.40155 0.40312 0.40543 Eigenvalues --- 0.40636 0.40773 0.40931 0.41152 0.41649 Eigenvalues --- 0.44787 0.49511 0.54032 0.64590 0.76805 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.55132 0.53013 -0.17289 0.16170 0.13616 D18 D11 D79 D33 D82 1 -0.12550 -0.12083 -0.12023 0.11632 0.10952 RFO step: Lambda0=6.759629293D-05 Lambda=-2.33021649D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.05441052 RMS(Int)= 0.00244893 Iteration 2 RMS(Cart)= 0.00327487 RMS(Int)= 0.00074035 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00074032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02344 0.00039 0.00000 -0.00006 -0.00006 2.02337 R2 2.60688 -0.00224 0.00000 -0.00265 -0.00121 2.60567 R3 2.62964 -0.00140 0.00000 -0.01155 -0.01099 2.61864 R4 2.02250 -0.00005 0.00000 0.00069 0.00069 2.02319 R5 2.61921 0.00047 0.00000 0.00064 0.00159 2.62081 R6 2.02045 -0.00001 0.00000 -0.00074 -0.00074 2.01971 R7 2.59916 -0.00317 0.00000 -0.00992 -0.00933 2.58984 R8 3.91914 0.00132 0.00000 0.12152 0.12024 4.03938 R9 2.01845 0.00002 0.00000 0.00122 0.00122 2.01967 R10 2.56657 0.00166 0.00000 0.00737 0.00861 2.57518 R11 4.20456 -0.00331 0.00000 -0.10124 -0.10202 4.10255 R12 2.73683 0.00363 0.00000 -0.00138 -0.00083 2.73600 R13 2.74823 -0.00219 0.00000 0.00121 0.00196 2.75020 R14 2.64616 -0.00022 0.00000 -0.00719 -0.00775 2.63841 R15 2.25914 -0.00108 0.00000 -0.00496 -0.00493 2.25421 R16 2.77930 0.00013 0.00000 0.01280 0.01352 2.79283 R17 5.63271 -0.00020 0.00000 -0.04950 -0.04956 5.58315 R18 2.61452 0.00048 0.00000 0.00917 0.00875 2.62328 R19 2.26173 -0.00285 0.00000 0.00256 0.00265 2.26438 R20 2.81311 -0.00059 0.00000 -0.00846 -0.00785 2.80526 R21 5.57956 -0.00055 0.00000 -0.01266 -0.01322 5.56633 R22 4.37907 0.00044 0.00000 -0.02614 -0.02553 4.35354 R23 4.42204 -0.00032 0.00000 -0.02662 -0.02612 4.39592 R24 2.01590 -0.00013 0.00000 0.00081 0.00081 2.01671 R25 2.63327 0.00042 0.00000 -0.00191 -0.00277 2.63050 R26 7.01722 0.00014 0.00000 -0.14628 -0.14739 6.86983 R27 2.01736 0.00009 0.00000 -0.00135 -0.00135 2.01601 R28 6.62504 -0.00121 0.00000 0.10800 0.10747 6.73251 R29 2.03228 -0.00013 0.00000 -0.00363 -0.00270 2.02959 R30 2.04540 0.00007 0.00000 -0.00065 -0.00065 2.04475 R31 2.03567 -0.00007 0.00000 -0.00010 -0.00010 2.03557 R32 2.04462 -0.00016 0.00000 0.00040 0.00040 2.04502 R33 2.03463 -0.00096 0.00000 0.00003 0.00061 2.03525 R34 2.03548 0.00011 0.00000 0.00008 0.00008 2.03556 A1 2.06543 0.00065 0.00000 0.00172 0.00118 2.06660 A2 2.08145 0.00041 0.00000 0.00503 0.00467 2.08612 A3 2.12114 -0.00105 0.00000 -0.00321 -0.00266 2.11849 A4 2.06063 -0.00017 0.00000 0.00242 0.00174 2.06236 A5 2.11301 0.00145 0.00000 0.00184 0.00288 2.11589 A6 2.09432 -0.00115 0.00000 -0.00393 -0.00442 2.08990 A7 2.08849 0.00008 0.00000 0.00525 0.00457 2.09305 A8 2.18691 0.00022 0.00000 0.00556 0.00631 2.19321 A9 1.72710 -0.00032 0.00000 -0.00798 -0.00949 1.71761 A10 1.90110 -0.00057 0.00000 0.00238 0.00249 1.90360 A11 1.55471 -0.00019 0.00000 -0.03439 -0.03389 1.52082 A12 1.84457 0.00100 0.00000 0.01220 0.01203 1.85659 A13 2.09455 -0.00037 0.00000 -0.00328 -0.00381 2.09073 A14 2.20038 0.00006 0.00000 -0.00718 -0.00665 2.19374 A15 1.69764 0.00038 0.00000 0.01789 0.01630 1.71394 A16 1.90776 0.00041 0.00000 0.00006 0.00013 1.90789 A17 1.48949 0.00029 0.00000 0.01997 0.02067 1.51016 A18 1.87661 -0.00093 0.00000 -0.01245 -0.01228 1.86433 A19 2.12407 0.00131 0.00000 0.00032 -0.00110 2.12298 A20 2.13826 -0.00095 0.00000 0.00043 0.00057 2.13884 A21 2.11180 0.00063 0.00000 0.00972 0.00875 2.12055 A22 1.85494 -0.00018 0.00000 0.00026 0.00073 1.85567 A23 2.10123 0.00031 0.00000 0.05729 0.05705 2.15828 A24 2.31621 -0.00045 0.00000 -0.00990 -0.00941 2.30680 A25 2.12571 0.00053 0.00000 -0.00601 -0.00673 2.11897 A26 1.86009 -0.00006 0.00000 -0.00153 -0.00108 1.85901 A27 2.32677 -0.00033 0.00000 -0.06898 -0.06962 2.25715 A28 2.29735 -0.00047 0.00000 0.00753 0.00780 2.30515 A29 1.93402 0.00019 0.00000 0.00033 -0.00013 1.93390 A30 1.64070 0.00066 0.00000 0.03819 0.03747 1.67817 A31 1.59144 0.00028 0.00000 -0.01612 -0.01535 1.57608 A32 1.91122 -0.00139 0.00000 0.00707 0.00634 1.91756 A33 0.87772 0.00112 0.00000 0.01080 0.01054 0.88826 A34 2.08822 -0.00015 0.00000 -0.01002 -0.00972 2.07849 A35 1.88723 0.00007 0.00000 -0.00474 -0.00496 1.88227 A36 2.20239 0.00031 0.00000 0.00242 0.00232 2.20471 A37 1.63981 -0.00024 0.00000 -0.03225 -0.03212 1.60769 A38 2.40297 -0.00015 0.00000 0.03075 0.03059 2.43356 A39 1.74057 -0.00033 0.00000 -0.03477 -0.03531 1.70526 A40 1.90006 0.00114 0.00000 -0.00055 -0.00145 1.89861 A41 1.54693 -0.00002 0.00000 0.00521 0.00604 1.55298 A42 0.92084 -0.00107 0.00000 -0.01473 -0.01403 0.90681 A43 1.87083 0.00002 0.00000 0.00586 0.00569 1.87652 A44 2.08174 -0.00007 0.00000 0.00606 0.00607 2.08781 A45 2.20948 -0.00038 0.00000 0.00202 0.00204 2.21152 A46 2.52246 -0.00003 0.00000 -0.04380 -0.04383 2.47862 A47 1.50529 0.00050 0.00000 0.04097 0.04091 1.54620 A48 1.93524 0.00038 0.00000 -0.00446 -0.00500 1.93024 A49 1.92878 -0.00011 0.00000 0.00213 0.00238 1.93116 A50 1.82962 -0.00044 0.00000 -0.00145 -0.00134 1.82828 A51 1.93574 0.00001 0.00000 0.00326 0.00310 1.93884 A52 1.91941 0.00007 0.00000 0.00115 0.00156 1.92097 A53 1.91224 0.00007 0.00000 -0.00088 -0.00094 1.91131 A54 2.04754 -0.00002 0.00000 -0.00360 -0.00441 2.04313 A55 0.77174 -0.00060 0.00000 -0.01860 -0.01868 0.75305 A56 2.37291 -0.00069 0.00000 -0.00861 -0.00921 2.36371 A57 1.62062 -0.00004 0.00000 0.01070 0.01024 1.63086 A58 1.92907 0.00024 0.00000 -0.00221 -0.00182 1.92725 A59 1.92517 -0.00052 0.00000 0.01318 0.01062 1.93579 A60 1.83673 0.00047 0.00000 -0.00604 -0.00473 1.83200 A61 1.94086 -0.00006 0.00000 -0.00322 -0.00252 1.93834 A62 1.90423 0.00021 0.00000 0.00370 0.00345 1.90768 A63 1.92499 -0.00031 0.00000 -0.00564 -0.00518 1.91982 A64 1.96917 0.00010 0.00000 0.03510 0.03318 2.00234 A65 0.70042 -0.00034 0.00000 0.02479 0.02517 0.72559 A66 2.27970 -0.00016 0.00000 0.02400 0.02158 2.30128 A67 1.59610 0.00014 0.00000 0.01031 0.00937 1.60546 D1 0.04731 -0.00088 0.00000 -0.02542 -0.02547 0.02185 D2 3.00227 -0.00019 0.00000 -0.02384 -0.02477 2.97750 D3 -2.90658 -0.00096 0.00000 -0.04761 -0.04666 -2.95324 D4 0.04837 -0.00026 0.00000 -0.04604 -0.04596 0.00241 D5 2.78906 -0.00055 0.00000 0.00950 0.00985 2.79891 D6 0.18189 0.00023 0.00000 -0.02197 -0.02323 0.15865 D7 -1.85226 -0.00095 0.00000 -0.03426 -0.03437 -1.88663 D8 -0.54191 -0.00046 0.00000 0.03153 0.03090 -0.51101 D9 3.13410 0.00033 0.00000 0.00007 -0.00219 3.13192 D10 1.09996 -0.00085 0.00000 -0.01223 -0.01332 1.08664 D11 0.51120 -0.00055 0.00000 0.01902 0.01981 0.53101 D12 -3.09698 -0.00018 0.00000 -0.00946 -0.00749 -3.10446 D13 -1.03869 -0.00106 0.00000 -0.01406 -0.01306 -1.05175 D14 -2.82060 0.00027 0.00000 0.02132 0.02118 -2.79942 D15 -0.14559 0.00064 0.00000 -0.00716 -0.00612 -0.15171 D16 1.91269 -0.00024 0.00000 -0.01177 -0.01168 1.90101 D17 -0.21388 -0.00015 0.00000 0.00347 0.00381 -0.21007 D18 -2.86857 0.00043 0.00000 -0.02582 -0.02670 -2.89527 D19 1.76511 0.00045 0.00000 0.00684 0.00551 1.77063 D20 0.92347 0.00030 0.00000 0.06643 0.06627 0.98974 D21 -1.03223 0.00005 0.00000 0.07537 0.07559 -0.95664 D22 3.00886 0.00020 0.00000 0.07114 0.07119 3.08005 D23 1.50222 -0.00041 0.00000 0.02399 0.02432 1.52654 D24 3.01615 0.00033 0.00000 0.06525 0.06510 3.08124 D25 1.06045 0.00008 0.00000 0.07419 0.07441 1.13487 D26 -1.18164 0.00022 0.00000 0.06996 0.07002 -1.11163 D27 -2.68829 -0.00039 0.00000 0.02281 0.02315 -2.66514 D28 -1.35739 -0.00024 0.00000 0.05869 0.05856 -1.29883 D29 2.97010 -0.00049 0.00000 0.06763 0.06787 3.03798 D30 0.72801 -0.00034 0.00000 0.06340 0.06348 0.79148 D31 -0.77864 -0.00096 0.00000 0.01625 0.01661 -0.76203 D32 0.14365 0.00016 0.00000 0.02254 0.02311 0.16677 D33 2.85978 0.00033 0.00000 -0.00395 -0.00249 2.85728 D34 -1.83226 0.00046 0.00000 0.01375 0.01601 -1.81624 D35 -1.12807 -0.00027 0.00000 0.05947 0.05977 -1.06830 D36 3.06371 -0.00018 0.00000 0.06859 0.06879 3.13250 D37 0.80643 -0.00022 0.00000 0.07132 0.07153 0.87795 D38 -1.57610 -0.00077 0.00000 0.03962 0.03946 -1.53663 D39 3.06595 0.00009 0.00000 0.06115 0.06130 3.12725 D40 0.97455 0.00017 0.00000 0.07027 0.07032 1.04487 D41 -1.28274 0.00014 0.00000 0.07300 0.07305 -1.20968 D42 2.61792 -0.00042 0.00000 0.04130 0.04099 2.65892 D43 1.16717 -0.00041 0.00000 0.05525 0.05529 1.22247 D44 -0.92423 -0.00033 0.00000 0.06437 0.06431 -0.85992 D45 3.10167 -0.00036 0.00000 0.06709 0.06705 -3.11447 D46 0.71915 -0.00092 0.00000 0.03539 0.03498 0.75413 D47 -0.84364 0.00010 0.00000 -0.12606 -0.12536 -0.96901 D48 1.30991 -0.00018 0.00000 -0.12255 -0.12245 1.18746 D49 -2.89718 -0.00054 0.00000 -0.12590 -0.12585 -3.02303 D50 -1.02836 -0.00009 0.00000 -0.06115 -0.06043 -1.08879 D51 1.12546 0.00011 0.00000 -0.05860 -0.05830 1.06716 D52 -3.09891 -0.00012 0.00000 -0.05940 -0.05897 3.12530 D53 -2.97921 -0.00008 0.00000 0.00152 0.00066 -2.97855 D54 0.18266 -0.00028 0.00000 -0.00197 -0.00250 0.18016 D55 2.33450 -0.00007 0.00000 -0.03006 -0.03069 2.30381 D56 1.82735 -0.00068 0.00000 0.02699 0.02636 1.85371 D57 -2.82134 0.00001 0.00000 0.02925 0.02877 -2.79258 D58 -0.12798 0.00055 0.00000 0.00582 0.00612 -0.12186 D59 -1.29059 -0.00093 0.00000 0.02257 0.02240 -1.26819 D60 0.34391 -0.00024 0.00000 0.02482 0.02480 0.36871 D61 3.03727 0.00029 0.00000 0.00140 0.00216 3.03943 D62 -1.86479 0.00032 0.00000 -0.08349 -0.08202 -1.94682 D63 2.98614 0.00022 0.00000 -0.00179 -0.00077 2.98537 D64 -0.16386 -0.00011 0.00000 -0.00272 -0.00222 -0.16608 D65 -2.26056 0.00053 0.00000 -0.02621 -0.02592 -2.28648 D66 -1.90036 -0.00070 0.00000 0.01904 0.01997 -1.88039 D67 0.07808 0.00042 0.00000 0.00603 0.00581 0.08389 D68 2.74363 -0.00047 0.00000 0.03164 0.03210 2.77573 D69 1.23168 -0.00107 0.00000 0.01788 0.01819 1.24987 D70 -3.07307 0.00005 0.00000 0.00487 0.00404 -3.06904 D71 -0.40752 -0.00083 0.00000 0.03048 0.03033 -0.37719 D72 1.96651 -0.00013 0.00000 -0.01793 -0.01891 1.94759 D73 0.13291 -0.00070 0.00000 -0.08902 -0.08905 0.04385 D74 -1.73486 -0.00081 0.00000 -0.05180 -0.05079 -1.78565 D75 1.92789 0.00004 0.00000 -0.08140 -0.08104 1.84685 D76 -0.76603 -0.00046 0.00000 -0.09066 -0.08949 -0.85552 D77 1.89890 -0.00048 0.00000 -0.04484 -0.04594 1.85295 D78 0.03113 -0.00060 0.00000 -0.00761 -0.00768 0.02346 D79 -2.58931 0.00025 0.00000 -0.03722 -0.03793 -2.62724 D80 0.99997 -0.00024 0.00000 -0.04648 -0.04638 0.95359 D81 -1.72821 -0.00006 0.00000 -0.07449 -0.07485 -1.80307 D82 2.68721 -0.00017 0.00000 -0.03726 -0.03659 2.65062 D83 0.06677 0.00068 0.00000 -0.06687 -0.06684 -0.00007 D84 -2.62714 0.00018 0.00000 -0.07613 -0.07529 -2.70243 D85 1.03786 -0.00047 0.00000 -0.07714 -0.07824 0.95962 D86 -0.82990 -0.00058 0.00000 -0.03992 -0.03997 -0.86987 D87 2.83284 0.00027 0.00000 -0.06953 -0.07022 2.76262 D88 0.13893 -0.00023 0.00000 -0.07878 -0.07867 0.06026 D89 2.98687 -0.00059 0.00000 -0.02880 -0.02924 2.95763 D90 -0.35341 -0.00040 0.00000 -0.08903 -0.08814 -0.44154 D91 -1.75604 0.00008 0.00000 -0.02192 -0.02191 -1.77794 D92 1.18687 0.00027 0.00000 -0.08216 -0.08080 1.10607 D93 1.68680 0.00033 0.00000 -0.02107 -0.02030 1.66650 D94 -1.65348 0.00052 0.00000 -0.08131 -0.07920 -1.73268 D95 -2.79273 -0.00094 0.00000 -0.05670 -0.05711 -2.84985 D96 0.54517 -0.00060 0.00000 -0.05030 -0.05029 0.49488 D97 -1.59752 -0.00033 0.00000 -0.02452 -0.02613 -1.62365 D98 1.74038 0.00001 0.00000 -0.01812 -0.01931 1.72107 D99 1.89982 -0.00062 0.00000 -0.03323 -0.03390 1.86592 D100 -1.04546 -0.00029 0.00000 -0.02684 -0.02708 -1.07254 D101 0.13500 0.00021 0.00000 0.04645 0.04605 0.18105 D102 -0.13707 0.00032 0.00000 0.03710 0.03719 -0.09988 D103 0.05987 0.00039 0.00000 0.03793 0.03813 0.09799 D104 -2.01481 0.00008 0.00000 0.04457 0.04434 -1.97047 D105 -2.28688 0.00019 0.00000 0.03522 0.03548 -2.25140 D106 -2.08995 0.00025 0.00000 0.03605 0.03642 -2.05352 D107 2.15042 -0.00006 0.00000 0.04276 0.04243 2.19285 D108 1.87835 0.00005 0.00000 0.03342 0.03356 1.91191 D109 2.07529 0.00011 0.00000 0.03424 0.03450 2.10979 D110 -0.33461 0.00066 0.00000 0.10273 0.10416 -0.23045 D111 -0.06540 0.00055 0.00000 0.13512 0.13614 0.07074 D112 -0.23379 0.00080 0.00000 0.07576 0.07559 -0.15820 D113 1.81207 0.00055 0.00000 0.10694 0.10756 1.91964 D114 2.08129 0.00045 0.00000 0.13933 0.13954 2.22083 D115 1.91290 0.00070 0.00000 0.07997 0.07899 1.99189 D116 -2.35610 0.00057 0.00000 0.10565 0.10675 -2.24935 D117 -2.08688 0.00046 0.00000 0.13804 0.13873 -1.94815 D118 -2.25527 0.00071 0.00000 0.07868 0.07818 -2.17709 Item Value Threshold Converged? Maximum Force 0.003632 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.269525 0.001800 NO RMS Displacement 0.054442 0.001200 NO Predicted change in Energy=-1.448443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686847 -0.694584 0.225990 2 1 0 -1.208173 -1.527416 -0.199520 3 6 0 0.691895 -0.712307 0.222142 4 1 0 1.185260 -1.550474 -0.225414 5 6 0 -1.392860 0.443379 0.582112 6 1 0 -0.969786 1.138134 1.275385 7 6 0 1.426453 0.408999 0.577818 8 1 0 1.028717 1.100774 1.288810 9 8 0 2.785727 0.505345 0.566942 10 8 0 -2.758001 0.561808 0.606279 11 6 0 1.170660 0.972499 -2.105847 12 6 0 -1.120187 0.903755 -2.126633 13 8 0 0.042232 0.378222 -2.674022 14 8 0 -2.197457 0.647110 -2.584289 15 8 0 2.262778 0.785499 -2.547730 16 6 0 0.688649 1.760765 -0.952378 17 1 0 1.302907 2.543026 -0.565512 18 6 0 -0.703033 1.738547 -0.972171 19 1 0 -1.358219 2.496361 -0.605339 20 6 0 -3.640665 -0.431077 0.012055 21 1 0 -3.474898 -0.498400 -1.046947 22 1 0 -3.508239 -1.393364 0.488779 23 1 0 -4.635099 -0.066353 0.207986 24 6 0 3.615328 -0.523803 -0.023671 25 1 0 3.395644 -1.486395 0.419345 26 1 0 3.489775 -0.552192 -1.092958 27 1 0 4.625543 -0.241352 0.221240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070723 0.000000 3 C 1.378861 2.110085 0.000000 4 H 2.107391 2.393684 1.070625 0.000000 5 C 1.385726 2.128167 2.410683 3.357715 0.000000 6 H 2.130760 3.055705 2.700858 3.758355 1.068786 7 C 2.409921 3.360836 1.386870 2.131406 2.819526 8 H 2.701122 3.758482 2.130374 3.057204 2.606841 9 O 3.689830 4.546517 2.446568 2.723181 4.179073 10 O 2.452105 2.723259 3.697663 4.550028 1.370482 11 C 3.415694 3.942399 2.913301 3.146686 3.751897 12 C 2.877032 3.103563 3.378172 3.866906 2.761087 13 O 3.176876 3.364243 3.162132 3.319949 3.558952 14 O 3.461178 3.375555 4.251167 4.672947 3.273374 15 O 4.310970 4.786561 3.518989 3.465684 4.824588 16 C 3.051111 3.869995 2.737808 3.426281 2.902214 17 H 3.881716 4.796663 3.404545 4.109288 3.604541 18 C 2.712191 3.393917 3.062498 3.865353 2.137550 19 H 3.365113 4.046973 3.896568 4.794841 2.371914 20 C 2.973254 2.676516 4.346757 4.959736 2.478359 21 H 3.071170 2.629648 4.361021 4.847561 2.806362 22 H 2.918493 2.404585 4.263339 4.750124 2.803064 23 H 3.997961 3.747611 5.366034 6.022211 3.303318 24 C 4.312796 4.929942 2.939799 2.645749 5.136571 25 H 4.163062 4.645407 2.819284 2.303393 5.165297 26 H 4.382245 4.880575 3.095684 2.657064 5.257104 27 H 5.331691 5.988593 3.961740 3.707944 6.067969 6 7 8 9 10 6 H 0.000000 7 C 2.600038 0.000000 8 H 1.998897 1.068764 0.000000 9 O 3.873782 1.362727 1.990656 0.000000 10 O 1.994384 4.187340 3.885301 5.544155 0.000000 11 C 4.005206 2.754092 3.400044 3.157606 4.791521 12 C 3.413398 3.747562 4.040032 4.761328 3.204399 13 O 4.147223 3.534329 4.147200 4.248150 4.316872 14 O 4.079873 4.815427 5.061116 5.897667 3.240557 15 O 5.018967 3.257337 4.042443 3.170670 5.933468 16 C 2.846227 2.170974 2.360965 2.877872 3.968161 17 H 3.244651 2.424157 2.365117 2.762851 4.667900 18 C 2.341616 2.950403 2.918518 4.007630 2.845894 19 H 2.352188 3.675778 3.351556 4.744542 2.677668 20 C 3.345447 5.167349 5.077380 6.517921 1.455341 21 H 3.787751 5.242755 5.319367 6.542749 2.090727 22 H 3.670283 5.254296 5.238773 6.574588 2.097466 23 H 4.003080 6.091400 5.882956 7.451466 2.019089 24 C 5.047063 2.454197 3.324517 1.447829 6.495746 25 H 5.165069 2.737763 3.612722 2.088256 6.488253 26 H 5.324841 2.823593 3.802884 2.090296 6.569864 27 H 5.858490 3.283942 3.984741 2.015438 7.437072 11 12 13 14 15 11 C 0.000000 12 C 2.291973 0.000000 13 O 1.396187 1.388178 0.000000 14 O 3.417455 1.198259 2.257556 0.000000 15 O 1.192875 3.411123 2.261117 4.462531 0.000000 16 C 1.477900 2.320609 2.300725 3.497565 2.444213 17 H 2.203787 3.315976 3.274369 4.463464 2.817702 18 C 2.320081 1.484479 2.302650 2.454274 3.490949 19 H 3.311934 2.215263 3.275244 2.835541 4.451017 20 C 5.440991 3.564908 4.629654 3.160117 6.548526 21 H 4.986584 2.945577 3.973165 2.303794 6.068086 22 H 5.849914 4.221366 5.074216 3.914770 6.875498 23 H 6.335604 4.329684 5.511900 3.774643 7.476653 24 C 3.542708 5.374521 4.539276 6.458813 3.148736 25 H 4.168130 5.708551 4.928599 6.697495 3.904923 26 H 2.954475 4.943685 3.905251 6.000583 2.326220 27 H 4.338776 6.311671 5.456478 7.430591 3.782099 16 17 18 19 20 16 C 0.000000 17 H 1.067198 0.000000 18 C 1.392000 2.199171 0.000000 19 H 2.202545 2.661833 1.066826 0.000000 20 C 4.947449 5.798084 3.782281 3.763061 0.000000 21 H 4.737920 5.684142 3.562690 3.693770 1.074010 22 H 5.444201 6.305063 4.451115 4.577078 1.082035 23 H 5.746921 6.532004 4.484594 4.238744 1.077178 24 C 3.827166 3.878958 4.966500 5.847726 7.256673 25 H 4.444490 4.646044 5.397752 6.285821 7.126655 26 H 3.635360 3.826351 4.779301 5.747564 7.216571 27 H 4.570009 4.405864 5.808437 6.632021 8.271030 21 22 23 24 25 21 H 0.000000 22 H 1.777787 0.000000 23 H 1.762835 1.763410 0.000000 24 C 7.163731 7.194716 8.266346 0.000000 25 H 7.094399 6.904859 8.158065 1.082178 0.000000 26 H 6.965033 7.223687 8.242698 1.077007 1.780072 27 H 8.203140 8.219313 9.262304 1.077169 1.761258 26 27 26 H 0.000000 27 H 1.764570 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.702861 1.244078 -0.747859 2 1 0 1.218622 1.105916 -1.675949 3 6 0 -0.675907 1.255613 -0.758991 4 1 0 -1.174992 1.105268 -1.694164 5 6 0 1.414600 1.209843 0.440625 6 1 0 0.998912 1.645290 1.323740 7 6 0 -1.404733 1.236216 0.420774 8 1 0 -0.999504 1.683759 1.302676 9 8 0 -2.763803 1.204224 0.515271 10 8 0 2.780186 1.185201 0.553708 11 6 0 -1.169298 -1.487624 0.088674 12 6 0 1.121125 -1.500895 0.005459 13 8 0 -0.047014 -1.841849 -0.662552 14 8 0 2.193998 -1.858888 -0.390280 15 8 0 -2.265432 -1.838217 -0.225218 16 6 0 -0.675966 -0.652851 1.204006 17 1 0 -1.285096 -0.534346 2.072239 18 6 0 0.715449 -0.673991 1.169648 19 1 0 1.375494 -0.575298 2.001944 20 6 0 3.655500 0.936389 -0.582045 21 1 0 3.480980 -0.043331 -0.986011 22 1 0 3.524525 1.698544 -1.338857 23 1 0 4.652405 0.997572 -0.178625 24 6 0 -3.600754 0.982271 -0.645099 25 1 0 -3.379906 1.710196 -1.414813 26 1 0 -3.483950 -0.021727 -1.016973 27 1 0 -4.608235 1.130089 -0.293780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0329998 0.4920606 0.3861781 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.1169891132 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630206369 A.U. after 15 cycles Convg = 0.8123D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804066 -0.000750903 0.000959898 2 1 -0.000410653 -0.000111801 0.000041981 3 6 -0.001235381 0.001905396 -0.002261511 4 1 0.000437102 -0.000139489 0.000655890 5 6 -0.004858702 -0.000428467 -0.000824874 6 1 -0.000595092 -0.000294845 0.000386562 7 6 -0.002175087 0.000033618 0.000188993 8 1 0.000177540 0.000102739 -0.000208602 9 8 -0.001039805 0.001407191 -0.000047488 10 8 0.001768917 -0.000069759 -0.000249129 11 6 -0.003051962 -0.000603485 0.001537548 12 6 -0.004953902 0.000017034 -0.002519367 13 8 0.001438893 0.000997436 0.000551307 14 8 0.004537022 0.001831200 0.003071192 15 8 0.002725001 -0.000222760 -0.001263894 16 6 0.001016937 0.000801906 -0.001623366 17 1 -0.000239352 -0.000126331 0.000307858 18 6 0.000299997 -0.004354562 0.001464714 19 1 0.000135213 0.000620811 -0.000795873 20 6 0.001997196 0.000993213 0.001329438 21 1 0.000689549 -0.000025281 -0.000855439 22 1 0.000365297 -0.000017995 0.000306570 23 1 0.000143098 0.000171749 0.000058703 24 6 0.002558608 -0.001925026 -0.001093124 25 1 0.000480225 -0.000302703 -0.000160653 26 1 -0.001062414 0.000125010 0.001361385 27 1 0.000047688 0.000366103 -0.000318720 ------------------------------------------------------------------- Cartesian Forces: Max 0.004953902 RMS 0.001523974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005016612 RMS 0.000641071 Search for a saddle point. Step number 31 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05497 0.00115 0.00191 0.00541 0.00755 Eigenvalues --- 0.00850 0.00992 0.01032 0.01270 0.01524 Eigenvalues --- 0.01795 0.01888 0.02001 0.02047 0.02342 Eigenvalues --- 0.02558 0.02868 0.03160 0.03430 0.03626 Eigenvalues --- 0.03751 0.03942 0.04041 0.04281 0.04543 Eigenvalues --- 0.04705 0.04754 0.04846 0.04953 0.05439 Eigenvalues --- 0.05499 0.05812 0.06917 0.08163 0.08792 Eigenvalues --- 0.09123 0.10210 0.10630 0.11125 0.11320 Eigenvalues --- 0.12039 0.12558 0.13638 0.14001 0.14385 Eigenvalues --- 0.15227 0.15904 0.16426 0.16779 0.17309 Eigenvalues --- 0.20304 0.23341 0.24261 0.29950 0.29962 Eigenvalues --- 0.32798 0.33559 0.36331 0.36439 0.38886 Eigenvalues --- 0.40027 0.40094 0.40155 0.40314 0.40544 Eigenvalues --- 0.40638 0.40773 0.40933 0.41152 0.41664 Eigenvalues --- 0.44803 0.49511 0.54102 0.64799 0.77250 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.55517 0.52739 -0.17070 0.16358 0.13645 D18 D11 D79 D33 D82 1 -0.12528 -0.12207 -0.11922 0.11478 0.11139 RFO step: Lambda0=1.538181062D-05 Lambda=-6.48941375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02474610 RMS(Int)= 0.00057982 Iteration 2 RMS(Cart)= 0.00067864 RMS(Int)= 0.00016222 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00016222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02337 0.00027 0.00000 0.00075 0.00075 2.02412 R2 2.60567 -0.00022 0.00000 0.00144 0.00173 2.60740 R3 2.61864 0.00002 0.00000 -0.00148 -0.00135 2.61729 R4 2.02319 0.00004 0.00000 0.00083 0.00083 2.02402 R5 2.62081 -0.00020 0.00000 -0.00220 -0.00202 2.61878 R6 2.01971 -0.00018 0.00000 -0.00067 -0.00067 2.01904 R7 2.58984 -0.00325 0.00000 -0.02034 -0.02024 2.56960 R8 4.03938 0.00066 0.00000 0.03610 0.03584 4.07523 R9 2.01967 -0.00014 0.00000 -0.00060 -0.00060 2.01907 R10 2.57518 0.00102 0.00000 0.00422 0.00443 2.57961 R11 4.10255 -0.00174 0.00000 -0.01476 -0.01488 4.08767 R12 2.73600 0.00248 0.00000 0.00755 0.00771 2.74371 R13 2.75020 -0.00193 0.00000 -0.00436 -0.00418 2.74602 R14 2.63841 -0.00117 0.00000 -0.01070 -0.01069 2.62772 R15 2.25421 0.00234 0.00000 0.00440 0.00444 2.25865 R16 2.79283 -0.00046 0.00000 0.00055 0.00061 2.79344 R17 5.58315 0.00033 0.00000 0.00193 0.00187 5.58502 R18 2.62328 0.00031 0.00000 0.00498 0.00503 2.62830 R19 2.26438 -0.00502 0.00000 -0.00781 -0.00767 2.25671 R20 2.80526 -0.00124 0.00000 -0.01238 -0.01228 2.79298 R21 5.56633 -0.00078 0.00000 -0.03672 -0.03685 5.52949 R22 4.35354 0.00058 0.00000 -0.03453 -0.03422 4.31932 R23 4.39592 -0.00051 0.00000 0.00637 0.00659 4.40251 R24 2.01671 -0.00012 0.00000 -0.00066 -0.00066 2.01606 R25 2.63050 -0.00028 0.00000 -0.00355 -0.00388 2.62662 R26 6.86983 0.00044 0.00000 -0.04804 -0.04833 6.82151 R27 2.01601 0.00008 0.00000 0.00059 0.00059 2.01659 R28 6.73251 -0.00163 0.00000 0.00833 0.00805 6.74055 R29 2.02959 0.00053 0.00000 0.00475 0.00494 2.03453 R30 2.04475 0.00020 0.00000 -0.00056 -0.00056 2.04419 R31 2.03557 -0.00006 0.00000 -0.00013 -0.00013 2.03544 R32 2.04502 0.00011 0.00000 0.00025 0.00025 2.04527 R33 2.03525 -0.00094 0.00000 -0.00400 -0.00387 2.03138 R34 2.03556 0.00007 0.00000 -0.00020 -0.00020 2.03536 A1 2.06660 0.00045 0.00000 0.00071 0.00064 2.06724 A2 2.08612 -0.00006 0.00000 -0.00054 -0.00059 2.08552 A3 2.11849 -0.00042 0.00000 0.00057 0.00066 2.11915 A4 2.06236 0.00015 0.00000 0.00344 0.00331 2.06568 A5 2.11589 0.00070 0.00000 0.00554 0.00565 2.12154 A6 2.08990 -0.00075 0.00000 -0.00630 -0.00641 2.08349 A7 2.09305 0.00006 0.00000 -0.00376 -0.00391 2.08915 A8 2.19321 0.00042 0.00000 0.00966 0.00982 2.20303 A9 1.71761 -0.00065 0.00000 -0.00607 -0.00637 1.71124 A10 1.90360 -0.00055 0.00000 -0.00034 -0.00033 1.90326 A11 1.52082 -0.00001 0.00000 -0.01046 -0.01033 1.51049 A12 1.85659 0.00079 0.00000 0.00210 0.00201 1.85860 A13 2.09073 -0.00002 0.00000 0.00303 0.00296 2.09369 A14 2.19374 0.00014 0.00000 0.00106 0.00114 2.19488 A15 1.71394 0.00000 0.00000 0.00101 0.00069 1.71463 A16 1.90789 0.00001 0.00000 -0.00391 -0.00388 1.90402 A17 1.51016 0.00017 0.00000 0.00279 0.00298 1.51314 A18 1.86433 -0.00044 0.00000 -0.00388 -0.00382 1.86052 A19 2.12298 0.00054 0.00000 0.00418 0.00385 2.12683 A20 2.13884 -0.00063 0.00000 -0.00906 -0.00900 2.12984 A21 2.12055 -0.00020 0.00000 -0.00099 -0.00103 2.11952 A22 1.85567 -0.00012 0.00000 0.00311 0.00307 1.85874 A23 2.15828 0.00019 0.00000 0.02837 0.02841 2.18669 A24 2.30680 0.00033 0.00000 -0.00205 -0.00198 2.30482 A25 2.11897 0.00104 0.00000 0.00421 0.00424 2.12321 A26 1.85901 -0.00017 0.00000 -0.00404 -0.00408 1.85493 A27 2.25715 -0.00017 0.00000 -0.02751 -0.02763 2.22953 A28 2.30515 -0.00087 0.00000 -0.00017 -0.00016 2.30499 A29 1.93390 0.00017 0.00000 0.00111 0.00099 1.93488 A30 1.67817 0.00015 0.00000 0.01278 0.01260 1.69077 A31 1.57608 0.00025 0.00000 -0.00698 -0.00692 1.56916 A32 1.91756 -0.00064 0.00000 -0.00885 -0.00889 1.90867 A33 0.88826 0.00045 0.00000 -0.00047 -0.00056 0.88770 A34 2.07849 0.00006 0.00000 0.00857 0.00869 2.08718 A35 1.88227 0.00008 0.00000 -0.00517 -0.00523 1.87704 A36 2.20471 -0.00002 0.00000 -0.00021 -0.00023 2.20448 A37 1.60769 -0.00002 0.00000 -0.00708 -0.00714 1.60055 A38 2.43356 -0.00001 0.00000 0.00165 0.00150 2.43506 A39 1.70526 -0.00014 0.00000 -0.00605 -0.00637 1.69889 A40 1.89861 0.00090 0.00000 0.01256 0.01251 1.91113 A41 1.55298 -0.00027 0.00000 -0.00383 -0.00371 1.54927 A42 0.90681 -0.00077 0.00000 -0.00253 -0.00239 0.90442 A43 1.87652 0.00005 0.00000 0.00700 0.00699 1.88351 A44 2.08781 -0.00010 0.00000 -0.00760 -0.00757 2.08025 A45 2.21152 -0.00020 0.00000 -0.00145 -0.00141 2.21012 A46 2.47862 0.00002 0.00000 -0.00738 -0.00749 2.47113 A47 1.54620 0.00021 0.00000 0.01291 0.01289 1.55909 A48 1.93024 0.00024 0.00000 0.00439 0.00425 1.93449 A49 1.93116 -0.00025 0.00000 -0.00267 -0.00258 1.92858 A50 1.82828 -0.00029 0.00000 -0.00061 -0.00061 1.82766 A51 1.93884 0.00015 0.00000 0.00033 0.00030 1.93913 A52 1.92097 0.00003 0.00000 -0.00132 -0.00122 1.91975 A53 1.91131 0.00009 0.00000 -0.00022 -0.00024 1.91107 A54 2.04313 -0.00025 0.00000 -0.00587 -0.00601 2.03712 A55 0.75305 -0.00120 0.00000 -0.00676 -0.00675 0.74630 A56 2.36371 -0.00144 0.00000 -0.01168 -0.01189 2.35182 A57 1.63086 -0.00021 0.00000 -0.00168 -0.00175 1.62911 A58 1.92725 0.00033 0.00000 0.00162 0.00175 1.92900 A59 1.93579 -0.00067 0.00000 -0.00660 -0.00722 1.92857 A60 1.83200 0.00046 0.00000 -0.00138 -0.00113 1.83087 A61 1.93834 0.00003 0.00000 0.00353 0.00380 1.94215 A62 1.90768 0.00005 0.00000 0.00544 0.00539 1.91306 A63 1.91982 -0.00017 0.00000 -0.00275 -0.00278 1.91704 A64 2.00234 0.00025 0.00000 0.02451 0.02402 2.02636 A65 0.72559 0.00036 0.00000 0.00937 0.00940 0.73499 A66 2.30128 0.00072 0.00000 0.01910 0.01853 2.31981 A67 1.60546 0.00038 0.00000 0.01631 0.01610 1.62157 D1 0.02185 -0.00053 0.00000 -0.01593 -0.01595 0.00589 D2 2.97750 -0.00001 0.00000 -0.00021 -0.00026 2.97724 D3 -2.95324 -0.00037 0.00000 -0.02094 -0.02083 -2.97407 D4 0.00241 0.00015 0.00000 -0.00522 -0.00513 -0.00272 D5 2.79891 -0.00022 0.00000 -0.00222 -0.00216 2.79675 D6 0.15865 0.00011 0.00000 -0.01592 -0.01616 0.14250 D7 -1.88663 -0.00060 0.00000 -0.01855 -0.01845 -1.90508 D8 -0.51101 -0.00033 0.00000 0.00296 0.00288 -0.50813 D9 3.13192 -0.00001 0.00000 -0.01074 -0.01112 3.12080 D10 1.08664 -0.00071 0.00000 -0.01336 -0.01341 1.07322 D11 0.53101 -0.00055 0.00000 -0.00709 -0.00696 0.52405 D12 -3.10446 -0.00023 0.00000 -0.00762 -0.00738 -3.11184 D13 -1.05175 -0.00075 0.00000 -0.01137 -0.01128 -1.06303 D14 -2.79942 0.00008 0.00000 0.00992 0.00993 -2.78949 D15 -0.15171 0.00040 0.00000 0.00939 0.00951 -0.14220 D16 1.90101 -0.00012 0.00000 0.00564 0.00561 1.90661 D17 -0.21007 0.00035 0.00000 0.00131 0.00140 -0.20867 D18 -2.89527 0.00053 0.00000 -0.00996 -0.01013 -2.90540 D19 1.77063 0.00043 0.00000 0.00092 0.00064 1.77126 D20 0.98974 0.00028 0.00000 0.03711 0.03703 1.02677 D21 -0.95664 0.00003 0.00000 0.02848 0.02858 -0.92806 D22 3.08005 0.00014 0.00000 0.02853 0.02854 3.10859 D23 1.52654 -0.00035 0.00000 0.00913 0.00921 1.53576 D24 3.08124 0.00032 0.00000 0.03166 0.03157 3.11282 D25 1.13487 0.00007 0.00000 0.02303 0.02312 1.15799 D26 -1.11163 0.00017 0.00000 0.02307 0.02308 -1.08855 D27 -2.66514 -0.00031 0.00000 0.00368 0.00375 -2.66139 D28 -1.29883 -0.00021 0.00000 0.02833 0.02829 -1.27054 D29 3.03798 -0.00047 0.00000 0.01970 0.01983 3.05781 D30 0.79148 -0.00036 0.00000 0.01975 0.01979 0.81127 D31 -0.76203 -0.00085 0.00000 0.00035 0.00046 -0.76156 D32 0.16677 -0.00032 0.00000 0.00585 0.00613 0.17290 D33 2.85728 -0.00004 0.00000 0.00688 0.00723 2.86451 D34 -1.81624 0.00000 0.00000 0.00732 0.00793 -1.80831 D35 -1.06830 -0.00001 0.00000 0.02610 0.02619 -1.04211 D36 3.13250 -0.00012 0.00000 0.01749 0.01751 -3.13318 D37 0.87795 -0.00002 0.00000 0.02367 0.02353 0.90148 D38 -1.53663 -0.00037 0.00000 0.01405 0.01395 -1.52268 D39 3.12725 -0.00001 0.00000 0.02266 0.02280 -3.13314 D40 1.04487 -0.00012 0.00000 0.01405 0.01411 1.05898 D41 -1.20968 -0.00002 0.00000 0.02023 0.02013 -1.18955 D42 2.65892 -0.00037 0.00000 0.01061 0.01055 2.66947 D43 1.22247 -0.00006 0.00000 0.02607 0.02612 1.24858 D44 -0.85992 -0.00016 0.00000 0.01746 0.01743 -0.84248 D45 -3.11447 -0.00007 0.00000 0.02364 0.02345 -3.09102 D46 0.75413 -0.00041 0.00000 0.01402 0.01387 0.76801 D47 -0.96901 0.00016 0.00000 -0.06171 -0.06145 -1.03045 D48 1.18746 -0.00004 0.00000 -0.06068 -0.06041 1.12705 D49 -3.02303 -0.00032 0.00000 -0.06815 -0.06803 -3.09106 D50 -1.08879 -0.00003 0.00000 -0.02826 -0.02810 -1.11689 D51 1.06716 0.00016 0.00000 -0.02663 -0.02655 1.04061 D52 3.12530 -0.00003 0.00000 -0.02856 -0.02845 3.09685 D53 -2.97855 0.00012 0.00000 -0.01026 -0.01052 -2.98907 D54 0.18016 -0.00015 0.00000 -0.01388 -0.01400 0.16616 D55 2.30381 0.00015 0.00000 -0.02197 -0.02205 2.28176 D56 1.85371 -0.00028 0.00000 0.01690 0.01672 1.87043 D57 -2.79258 0.00011 0.00000 0.01731 0.01722 -2.77536 D58 -0.12186 0.00033 0.00000 0.02271 0.02271 -0.09915 D59 -1.26819 -0.00059 0.00000 0.01272 0.01270 -1.25549 D60 0.36871 -0.00020 0.00000 0.01313 0.01320 0.38191 D61 3.03943 0.00002 0.00000 0.01853 0.01869 3.05812 D62 -1.94682 0.00013 0.00000 -0.04125 -0.04101 -1.98782 D63 2.98537 0.00007 0.00000 0.00044 0.00072 2.98608 D64 -0.16608 -0.00011 0.00000 0.00066 0.00078 -0.16530 D65 -2.28648 0.00036 0.00000 -0.00486 -0.00485 -2.29133 D66 -1.88039 -0.00065 0.00000 0.00069 0.00086 -1.87953 D67 0.08389 0.00029 0.00000 0.01385 0.01383 0.09772 D68 2.77573 -0.00024 0.00000 0.00990 0.01002 2.78574 D69 1.24987 -0.00084 0.00000 0.00097 0.00096 1.25083 D70 -3.06904 0.00010 0.00000 0.01413 0.01393 -3.05510 D71 -0.37719 -0.00043 0.00000 0.01018 0.01012 -0.36708 D72 1.94759 0.00007 0.00000 0.00067 0.00050 1.94809 D73 0.04385 -0.00011 0.00000 -0.02984 -0.02987 0.01398 D74 -1.78565 -0.00034 0.00000 -0.03125 -0.03100 -1.81665 D75 1.84685 0.00019 0.00000 -0.02515 -0.02504 1.82181 D76 -0.85552 0.00000 0.00000 -0.04694 -0.04672 -0.90223 D77 1.85295 -0.00017 0.00000 -0.02126 -0.02154 1.83141 D78 0.02346 -0.00041 0.00000 -0.02267 -0.02267 0.00079 D79 -2.62724 0.00013 0.00000 -0.01657 -0.01670 -2.64394 D80 0.95359 -0.00007 0.00000 -0.03836 -0.03838 0.91520 D81 -1.80307 0.00011 0.00000 -0.01248 -0.01264 -1.81571 D82 2.65062 -0.00013 0.00000 -0.01389 -0.01377 2.63685 D83 -0.00007 0.00041 0.00000 -0.00779 -0.00780 -0.00787 D84 -2.70243 0.00022 0.00000 -0.02958 -0.02948 -2.73192 D85 0.95962 -0.00015 0.00000 -0.04190 -0.04217 0.91745 D86 -0.86987 -0.00039 0.00000 -0.04331 -0.04330 -0.91318 D87 2.76262 0.00014 0.00000 -0.03721 -0.03734 2.72528 D88 0.06026 -0.00005 0.00000 -0.05899 -0.05901 0.00124 D89 2.95763 -0.00031 0.00000 -0.01757 -0.01778 2.93985 D90 -0.44154 -0.00028 0.00000 -0.04223 -0.04216 -0.48370 D91 -1.77794 0.00006 0.00000 -0.02083 -0.02092 -1.79887 D92 1.10607 0.00009 0.00000 -0.04549 -0.04530 1.06076 D93 1.66650 0.00027 0.00000 0.00222 0.00217 1.66867 D94 -1.73268 0.00030 0.00000 -0.02244 -0.02221 -1.75489 D95 -2.84985 -0.00091 0.00000 -0.04194 -0.04205 -2.89189 D96 0.49488 -0.00046 0.00000 -0.02383 -0.02371 0.47116 D97 -1.62365 -0.00032 0.00000 -0.01049 -0.01076 -1.63441 D98 1.72107 0.00012 0.00000 0.00762 0.00758 1.72865 D99 1.86592 -0.00041 0.00000 -0.02704 -0.02725 1.83868 D100 -1.07254 0.00003 0.00000 -0.00893 -0.00891 -1.08145 D101 0.18105 -0.00004 0.00000 0.01694 0.01691 0.19796 D102 -0.09988 0.00032 0.00000 0.00574 0.00587 -0.09401 D103 0.09799 0.00020 0.00000 0.01955 0.01956 0.11755 D104 -1.97047 -0.00001 0.00000 0.01702 0.01699 -1.95347 D105 -2.25140 0.00035 0.00000 0.00582 0.00596 -2.24544 D106 -2.05352 0.00023 0.00000 0.01963 0.01964 -2.03388 D107 2.19285 -0.00024 0.00000 0.01797 0.01792 2.21076 D108 1.91191 0.00012 0.00000 0.00677 0.00688 1.91879 D109 2.10979 0.00000 0.00000 0.02058 0.02057 2.13036 D110 -0.23045 0.00021 0.00000 0.05414 0.05430 -0.17616 D111 0.07074 0.00052 0.00000 0.06880 0.06907 0.13981 D112 -0.15820 0.00030 0.00000 0.04054 0.04041 -0.11780 D113 1.91964 0.00018 0.00000 0.05403 0.05409 1.97373 D114 2.22083 0.00049 0.00000 0.06869 0.06887 2.28970 D115 1.99189 0.00027 0.00000 0.04044 0.04020 2.03209 D116 -2.24935 0.00014 0.00000 0.06135 0.06152 -2.18783 D117 -1.94815 0.00045 0.00000 0.07601 0.07629 -1.87186 D118 -2.17709 0.00024 0.00000 0.04776 0.04762 -2.12947 Item Value Threshold Converged? Maximum Force 0.005017 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.131455 0.001800 NO RMS Displacement 0.024766 0.001200 NO Predicted change in Energy=-3.492459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691104 -0.700762 0.229641 2 1 0 -1.207223 -1.538054 -0.194460 3 6 0 0.688645 -0.709212 0.227026 4 1 0 1.191358 -1.550890 -0.204294 5 6 0 -1.405494 0.430453 0.587768 6 1 0 -0.983918 1.125209 1.281403 7 6 0 1.421414 0.413100 0.579025 8 1 0 1.023297 1.110980 1.283326 9 8 0 2.783014 0.510309 0.575015 10 8 0 -2.759524 0.554359 0.603015 11 6 0 1.151809 0.944602 -2.118084 12 6 0 -1.138464 0.937833 -2.117890 13 8 0 0.008446 0.388429 -2.681083 14 8 0 -2.223677 0.716673 -2.564564 15 8 0 2.237717 0.724818 -2.566484 16 6 0 0.701942 1.749182 -0.962483 17 1 0 1.330561 2.523002 -0.582730 18 6 0 -0.687997 1.744533 -0.964315 19 1 0 -1.327765 2.508113 -0.581666 20 6 0 -3.630954 -0.435537 -0.007155 21 1 0 -3.475262 -0.478699 -1.071589 22 1 0 -3.480099 -1.405109 0.448184 23 1 0 -4.628710 -0.089894 0.205389 24 6 0 3.623039 -0.518536 -0.011388 25 1 0 3.449263 -1.471291 0.471782 26 1 0 3.455574 -0.582389 -1.071303 27 1 0 4.632216 -0.194715 0.180365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071120 0.000000 3 C 1.379777 2.111621 0.000000 4 H 2.110611 2.398636 1.071065 0.000000 5 C 1.385012 2.127490 2.411305 3.361061 0.000000 6 H 2.127467 3.053033 2.697087 3.755081 1.068429 7 C 2.413605 3.363779 1.385799 2.126916 2.826975 8 H 2.707736 3.765163 2.130930 3.053983 2.616476 9 O 3.695331 4.550810 2.448410 2.718314 4.189289 10 O 2.448081 2.724665 3.691591 4.548988 1.359773 11 C 3.408132 3.927969 2.906744 3.145097 3.758428 12 C 2.897590 3.135973 3.398487 3.909433 2.765742 13 O 3.185595 3.372310 3.181915 3.360762 3.561794 14 O 3.487906 3.425546 4.278755 4.730242 3.269334 15 O 4.292853 4.755491 3.501395 3.442914 4.827934 16 C 3.060059 3.878233 2.731083 3.421236 2.929780 17 H 3.890981 4.804506 3.393372 4.093799 3.637970 18 C 2.721214 3.411400 3.055372 3.869033 2.156518 19 H 3.370525 4.066439 3.882148 4.792066 2.385432 20 C 2.961273 2.669289 4.334590 4.953542 2.461005 21 H 3.081242 2.652469 4.367798 4.866122 2.804276 22 H 2.884850 2.365720 4.232210 4.719056 2.773582 23 H 3.984782 3.736793 5.353343 6.014611 3.287262 24 C 4.324711 4.940076 2.950232 2.648780 5.152253 25 H 4.218410 4.704380 2.874314 2.358293 5.215242 26 H 4.347575 4.839817 3.059026 2.610819 5.235299 27 H 5.347546 6.003674 3.977266 3.718424 6.083647 6 7 8 9 10 6 H 0.000000 7 C 2.605006 0.000000 8 H 2.007267 1.068444 0.000000 9 O 3.881606 1.365071 1.989751 0.000000 10 O 1.984655 4.183393 3.883605 5.542783 0.000000 11 C 4.018763 2.762169 3.407900 3.178399 4.780711 12 C 3.407959 3.755220 4.033790 4.776243 3.190332 13 O 4.150774 3.553223 4.155543 4.279633 4.298196 14 O 4.061449 4.822966 5.050206 5.913248 3.216681 15 O 5.034429 3.264621 4.055240 3.195681 5.920068 16 C 2.875150 2.163101 2.356741 2.868722 3.982478 17 H 3.284148 2.410315 2.360166 2.738782 4.691518 18 C 2.348271 2.933296 2.895134 3.992588 2.857317 19 H 2.345565 3.646131 3.310237 4.714619 2.696397 20 C 3.332133 5.156570 5.071401 6.509419 1.453132 21 H 3.783634 5.243784 5.320690 6.546408 2.093750 22 H 3.650710 5.229515 5.225777 6.550686 2.093493 23 H 3.989835 6.082484 5.877859 7.445167 2.016686 24 C 5.059373 2.462455 3.330204 1.451907 6.501208 25 H 5.200999 2.770307 3.634836 2.093152 6.532190 26 H 5.306620 2.802212 3.785201 2.087269 6.536282 27 H 5.873283 3.292054 3.993201 2.018008 7.441611 11 12 13 14 15 11 C 0.000000 12 C 2.290283 0.000000 13 O 1.390531 1.390838 0.000000 14 O 3.412507 1.194202 2.259135 0.000000 15 O 1.195225 3.412508 2.257420 4.461402 0.000000 16 C 1.478223 2.319557 2.299168 3.491703 2.445557 17 H 2.209210 3.311428 3.272228 4.452314 2.826955 18 C 2.314294 1.477979 2.295941 2.444506 3.488060 19 H 3.309598 2.204904 3.268956 2.818475 4.453348 20 C 5.406998 3.543142 4.590647 3.138210 6.506757 21 H 4.952850 2.926079 3.934285 2.285685 6.026715 22 H 5.793224 4.190151 5.017871 3.893226 6.805750 23 H 6.315307 4.316905 5.483040 3.755979 7.449487 24 C 3.561729 5.406502 4.584227 6.498349 3.161259 25 H 4.221639 5.792885 5.023777 6.796237 3.939771 26 H 2.955467 4.950919 3.926394 6.014257 2.329706 27 H 4.323672 6.313904 5.468747 7.441004 3.758237 16 17 18 19 20 16 C 0.000000 17 H 1.066851 0.000000 18 C 1.389947 2.196860 0.000000 19 H 2.200161 2.658368 1.067136 0.000000 20 C 4.945669 5.805245 3.785480 3.781510 0.000000 21 H 4.735440 5.687277 3.566948 3.711174 1.076625 22 H 5.424850 6.295656 4.439733 4.583278 1.081740 23 H 5.758643 6.554484 4.501394 4.273796 1.077107 24 C 3.818368 3.851343 4.961308 5.830633 7.254469 25 H 4.469489 4.642766 5.433306 6.305982 7.171586 26 H 3.609786 3.794449 4.753440 5.715880 7.167487 27 H 4.531213 4.343873 5.777165 6.588425 8.268806 21 22 23 24 25 21 H 0.000000 22 H 1.779879 0.000000 23 H 1.764167 1.762965 0.000000 24 C 7.177150 7.172990 8.265717 0.000000 25 H 7.163538 6.929718 8.199565 1.082309 0.000000 26 H 6.931612 7.147676 8.199277 1.074961 1.780814 27 H 8.208486 8.206488 9.261553 1.077065 1.764639 26 27 26 H 0.000000 27 H 1.761094 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.689237 1.256180 -0.752942 2 1 0 1.198024 1.126254 -1.686512 3 6 0 -0.690538 1.255610 -0.750807 4 1 0 -1.200600 1.119659 -1.682759 5 6 0 1.413058 1.229285 0.427574 6 1 0 0.998250 1.660428 1.312781 7 6 0 -1.413912 1.224926 0.430813 8 1 0 -1.009007 1.665644 1.315908 9 8 0 -2.774726 1.188844 0.532320 10 8 0 2.768032 1.204419 0.538969 11 6 0 -1.145619 -1.498855 0.058504 12 6 0 1.144529 -1.495101 0.033944 13 8 0 -0.007715 -1.850821 -0.659041 14 8 0 2.227105 -1.845483 -0.328520 15 8 0 -2.234088 -1.852625 -0.285944 16 6 0 -0.687236 -0.665642 1.190222 17 1 0 -1.309098 -0.557198 2.050279 18 6 0 0.702618 -0.665032 1.174173 19 1 0 1.349030 -0.549769 2.015390 20 6 0 3.630567 0.948053 -0.602040 21 1 0 3.472413 -0.045195 -0.986187 22 1 0 3.473143 1.692634 -1.370790 23 1 0 4.631386 1.037871 -0.214155 24 6 0 -3.623844 0.966542 -0.624233 25 1 0 -3.456462 1.732208 -1.370646 26 1 0 -3.459003 -0.015538 -1.029064 27 1 0 -4.630105 1.042542 -0.247759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0314367 0.4924513 0.3857588 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.1462317814 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630467977 A.U. after 13 cycles Convg = 0.7514D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412641 -0.000222612 0.000023485 2 1 0.000110329 0.000061146 -0.000133040 3 6 0.000524236 0.000820527 -0.000709089 4 1 -0.000153160 -0.000016038 0.000077028 5 6 0.003904099 0.000103686 0.001006993 6 1 0.000211257 0.000093054 0.000240226 7 6 -0.000377461 -0.000854270 0.000483860 8 1 -0.000300210 0.000339809 -0.000191998 9 8 -0.000195249 -0.000139166 -0.000141546 10 8 -0.003472223 -0.000663528 -0.001420087 11 6 0.002670009 -0.000688072 -0.000645660 12 6 0.001680920 0.000272055 0.000117301 13 8 -0.000862030 -0.000706993 -0.000770122 14 8 -0.001413399 -0.000154784 -0.000745392 15 8 -0.000102008 0.000532736 0.000467896 16 6 -0.001227818 -0.000229500 -0.000071128 17 1 0.000306823 -0.000305896 0.000122295 18 6 -0.001000462 0.001077785 0.001516075 19 1 0.000501019 0.000434194 -0.000297311 20 6 -0.000713678 0.000108190 -0.000287224 21 1 0.000886036 0.000248557 0.001436813 22 1 0.000046890 -0.000275523 0.000244469 23 1 -0.000032644 -0.000025399 -0.000084042 24 6 0.000067109 0.000684011 0.000021757 25 1 0.000161514 0.000024396 -0.000166336 26 1 -0.000773361 -0.000614950 -0.000311653 27 1 -0.000033895 0.000096584 0.000216430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904099 RMS 0.000874799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002908810 RMS 0.000325554 Search for a saddle point. Step number 32 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05465 -0.00038 0.00158 0.00653 0.00697 Eigenvalues --- 0.00848 0.00979 0.01044 0.01251 0.01553 Eigenvalues --- 0.01844 0.01907 0.01971 0.02016 0.02326 Eigenvalues --- 0.02554 0.02833 0.03234 0.03337 0.03563 Eigenvalues --- 0.03718 0.03935 0.04052 0.04141 0.04539 Eigenvalues --- 0.04705 0.04749 0.04849 0.04935 0.05394 Eigenvalues --- 0.05518 0.05821 0.06905 0.08200 0.08827 Eigenvalues --- 0.09061 0.10202 0.10656 0.11159 0.11326 Eigenvalues --- 0.12073 0.12557 0.13674 0.14057 0.14397 Eigenvalues --- 0.15272 0.15952 0.16457 0.16793 0.17329 Eigenvalues --- 0.20325 0.23395 0.24341 0.29895 0.30102 Eigenvalues --- 0.32788 0.33560 0.36344 0.36394 0.38881 Eigenvalues --- 0.40027 0.40088 0.40155 0.40317 0.40543 Eigenvalues --- 0.40637 0.40773 0.40933 0.41152 0.41640 Eigenvalues --- 0.44803 0.49533 0.54113 0.64916 0.77558 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 -0.56320 -0.51686 0.16864 -0.16632 -0.13204 D11 D18 D79 D8 D33 1 0.12109 0.12078 0.11869 -0.11242 -0.11162 RFO step: Lambda0=6.756319152D-07 Lambda=-8.05715716D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.05821164 RMS(Int)= 0.00317255 Iteration 2 RMS(Cart)= 0.00415331 RMS(Int)= 0.00101064 Iteration 3 RMS(Cart)= 0.00001378 RMS(Int)= 0.00101057 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02412 -0.00005 0.00000 -0.00170 -0.00170 2.02242 R2 2.60740 -0.00031 0.00000 0.00111 0.00252 2.60992 R3 2.61729 -0.00021 0.00000 -0.00099 -0.00025 2.61705 R4 2.02402 -0.00009 0.00000 0.00005 0.00005 2.02406 R5 2.61878 -0.00079 0.00000 -0.00637 -0.00565 2.61313 R6 2.01904 0.00030 0.00000 0.00079 0.00079 2.01983 R7 2.56960 0.00291 0.00000 0.03212 0.03298 2.60257 R8 4.07523 -0.00011 0.00000 0.03816 0.03689 4.11212 R9 2.01907 0.00021 0.00000 0.00054 0.00054 2.01961 R10 2.57961 -0.00012 0.00000 -0.00642 -0.00429 2.57532 R11 4.08767 -0.00020 0.00000 -0.05773 -0.05860 4.02907 R12 2.74371 -0.00010 0.00000 0.00016 0.00146 2.74517 R13 2.74602 -0.00077 0.00000 0.00756 0.00829 2.75432 R14 2.62772 0.00103 0.00000 0.00300 0.00205 2.62978 R15 2.25865 -0.00061 0.00000 -0.00331 -0.00307 2.25558 R16 2.79344 0.00102 0.00000 0.01210 0.01291 2.80635 R17 5.58502 -0.00054 0.00000 -0.08573 -0.08644 5.49858 R18 2.62830 0.00046 0.00000 0.00693 0.00638 2.63468 R19 2.25671 0.00126 0.00000 0.00015 0.00028 2.25699 R20 2.79298 0.00067 0.00000 0.00950 0.01026 2.80324 R21 5.52949 0.00038 0.00000 -0.05881 -0.06020 5.46928 R22 4.31932 0.00018 0.00000 -0.03126 -0.03068 4.28864 R23 4.40251 -0.00024 0.00000 -0.06601 -0.06533 4.33718 R24 2.01606 0.00000 0.00000 0.00084 0.00084 2.01689 R25 2.62662 -0.00011 0.00000 -0.00480 -0.00529 2.62133 R26 6.82151 0.00020 0.00000 -0.17201 -0.17344 6.64806 R27 2.01659 -0.00010 0.00000 -0.00123 -0.00123 2.01536 R28 6.74055 0.00018 0.00000 0.04684 0.04694 6.78749 R29 2.03453 -0.00058 0.00000 -0.00662 -0.00576 2.02876 R30 2.04419 0.00036 0.00000 0.00042 0.00042 2.04461 R31 2.03544 0.00001 0.00000 0.00007 0.00007 2.03550 R32 2.04527 -0.00012 0.00000 -0.00126 -0.00126 2.04401 R33 2.03138 0.00010 0.00000 0.00235 0.00294 2.03432 R34 2.03536 0.00004 0.00000 -0.00046 -0.00046 2.03490 A1 2.06724 -0.00001 0.00000 -0.00206 -0.00271 2.06453 A2 2.08552 0.00017 0.00000 0.00360 0.00309 2.08861 A3 2.11915 -0.00016 0.00000 0.00072 0.00161 2.12076 A4 2.06568 -0.00006 0.00000 0.00704 0.00635 2.07203 A5 2.12154 -0.00007 0.00000 -0.01372 -0.01287 2.10867 A6 2.08349 0.00016 0.00000 0.00959 0.00915 2.09264 A7 2.08915 0.00014 0.00000 0.00315 0.00308 2.09223 A8 2.20303 -0.00046 0.00000 -0.01441 -0.01372 2.18930 A9 1.71124 0.00004 0.00000 0.00721 0.00562 1.71686 A10 1.90326 0.00035 0.00000 0.00431 0.00424 1.90751 A11 1.51049 0.00013 0.00000 -0.00439 -0.00406 1.50643 A12 1.85860 -0.00014 0.00000 0.01373 0.01367 1.87227 A13 2.09369 0.00011 0.00000 0.00306 0.00281 2.09650 A14 2.19488 -0.00008 0.00000 0.00916 0.00932 2.20419 A15 1.71463 0.00001 0.00000 -0.00641 -0.00867 1.70597 A16 1.90402 0.00005 0.00000 -0.00242 -0.00227 1.90175 A17 1.51314 -0.00013 0.00000 0.00315 0.00406 1.51720 A18 1.86052 -0.00004 0.00000 -0.01794 -0.01700 1.84352 A19 2.12683 0.00009 0.00000 -0.01317 -0.01554 2.11129 A20 2.12984 -0.00008 0.00000 0.00452 0.00475 2.13459 A21 2.11952 0.00039 0.00000 0.00683 0.00583 2.12535 A22 1.85874 -0.00028 0.00000 -0.00448 -0.00374 1.85500 A23 2.18669 0.00004 0.00000 0.05707 0.05724 2.24393 A24 2.30482 -0.00011 0.00000 -0.00235 -0.00209 2.30273 A25 2.12321 -0.00022 0.00000 -0.00854 -0.00919 2.11402 A26 1.85493 0.00041 0.00000 0.00711 0.00767 1.86260 A27 2.22953 -0.00017 0.00000 -0.07303 -0.07395 2.15557 A28 2.30499 -0.00019 0.00000 0.00147 0.00155 2.30654 A29 1.93488 -0.00028 0.00000 -0.00307 -0.00360 1.93128 A30 1.69077 -0.00009 0.00000 0.02633 0.02496 1.71574 A31 1.56916 -0.00001 0.00000 -0.03075 -0.03026 1.53890 A32 1.90867 -0.00002 0.00000 0.01025 0.01013 1.91880 A33 0.88770 0.00002 0.00000 0.00185 0.00091 0.88862 A34 2.08718 -0.00025 0.00000 -0.01632 -0.01575 2.07143 A35 1.87704 0.00039 0.00000 0.01039 0.00994 1.88698 A36 2.20448 -0.00011 0.00000 0.00423 0.00438 2.20886 A37 1.60055 -0.00008 0.00000 -0.04392 -0.04393 1.55662 A38 2.43506 0.00016 0.00000 0.03504 0.03465 2.46971 A39 1.69889 0.00008 0.00000 -0.02503 -0.02566 1.67323 A40 1.91113 -0.00028 0.00000 -0.01464 -0.01557 1.89555 A41 1.54927 0.00030 0.00000 0.03899 0.03973 1.58900 A42 0.90442 0.00005 0.00000 -0.00152 -0.00121 0.90321 A43 1.88351 -0.00024 0.00000 -0.00971 -0.01006 1.87344 A44 2.08025 0.00021 0.00000 0.01439 0.01479 2.09504 A45 2.21012 -0.00001 0.00000 -0.00572 -0.00562 2.20450 A46 2.47113 -0.00022 0.00000 -0.05346 -0.05392 2.41721 A47 1.55909 0.00022 0.00000 0.06487 0.06509 1.62419 A48 1.93449 -0.00034 0.00000 -0.01805 -0.01827 1.91622 A49 1.92858 0.00012 0.00000 0.00707 0.00714 1.93572 A50 1.82766 0.00009 0.00000 0.00370 0.00380 1.83146 A51 1.93913 0.00017 0.00000 0.00622 0.00576 1.94490 A52 1.91975 -0.00001 0.00000 0.00229 0.00287 1.92262 A53 1.91107 -0.00004 0.00000 -0.00131 -0.00136 1.90971 A54 2.03712 0.00068 0.00000 0.01331 0.01243 2.04956 A55 0.74630 0.00034 0.00000 -0.00701 -0.00695 0.73935 A56 2.35182 0.00081 0.00000 0.01016 0.00971 2.36153 A57 1.62911 0.00056 0.00000 0.02062 0.02016 1.64927 A58 1.92900 -0.00003 0.00000 -0.00252 -0.00195 1.92706 A59 1.92857 0.00017 0.00000 0.00421 0.00015 1.92872 A60 1.83087 -0.00010 0.00000 -0.00397 -0.00191 1.82896 A61 1.94215 -0.00017 0.00000 -0.00600 -0.00440 1.93775 A62 1.91306 -0.00004 0.00000 0.00363 0.00325 1.91632 A63 1.91704 0.00018 0.00000 0.00494 0.00514 1.92218 A64 2.02636 -0.00009 0.00000 0.04397 0.04059 2.06696 A65 0.73499 0.00003 0.00000 0.02958 0.03043 0.76541 A66 2.31981 -0.00026 0.00000 0.02390 0.01924 2.33905 A67 1.62157 -0.00024 0.00000 0.01993 0.01883 1.64040 D1 0.00589 -0.00017 0.00000 -0.00988 -0.00980 -0.00391 D2 2.97724 0.00003 0.00000 0.01087 0.00998 2.98722 D3 -2.97407 -0.00016 0.00000 -0.02627 -0.02493 -2.99900 D4 -0.00272 0.00004 0.00000 -0.00552 -0.00515 -0.00787 D5 2.79675 0.00005 0.00000 -0.02743 -0.02694 2.76981 D6 0.14250 -0.00015 0.00000 -0.01066 -0.01199 0.13051 D7 -1.90508 0.00025 0.00000 -0.02793 -0.02797 -1.93305 D8 -0.50813 0.00002 0.00000 -0.01138 -0.01213 -0.52027 D9 3.12080 -0.00018 0.00000 0.00538 0.00282 3.12362 D10 1.07322 0.00022 0.00000 -0.01189 -0.01316 1.06006 D11 0.52405 -0.00037 0.00000 -0.02484 -0.02383 0.50021 D12 -3.11184 -0.00015 0.00000 -0.00039 0.00167 -3.11017 D13 -1.06303 -0.00024 0.00000 -0.02527 -0.02395 -1.08698 D14 -2.78949 -0.00019 0.00000 -0.00416 -0.00412 -2.79361 D15 -0.14220 0.00003 0.00000 0.02029 0.02139 -0.12081 D16 1.90661 -0.00006 0.00000 -0.00458 -0.00423 1.90238 D17 -0.20867 0.00035 0.00000 -0.02234 -0.02136 -0.23003 D18 -2.90540 0.00019 0.00000 -0.00741 -0.00806 -2.91347 D19 1.77126 -0.00001 0.00000 -0.00879 -0.00983 1.76143 D20 1.02677 -0.00035 0.00000 0.04849 0.04845 1.07522 D21 -0.92806 -0.00005 0.00000 0.07414 0.07411 -0.85395 D22 3.10859 -0.00010 0.00000 0.06711 0.06698 -3.10761 D23 1.53576 -0.00014 0.00000 0.01520 0.01538 1.55114 D24 3.11282 -0.00019 0.00000 0.05119 0.05109 -3.11928 D25 1.15799 0.00011 0.00000 0.07684 0.07675 1.23474 D26 -1.08855 0.00006 0.00000 0.06981 0.06962 -1.01893 D27 -2.66139 0.00002 0.00000 0.01789 0.01803 -2.64336 D28 -1.27054 0.00021 0.00000 0.05491 0.05484 -1.21571 D29 3.05781 0.00051 0.00000 0.08056 0.08050 3.13831 D30 0.81127 0.00046 0.00000 0.07353 0.07337 0.88464 D31 -0.76156 0.00042 0.00000 0.02161 0.02177 -0.73979 D32 0.17290 -0.00013 0.00000 0.00032 0.00158 0.17447 D33 2.86451 0.00009 0.00000 0.02349 0.02556 2.89007 D34 -1.80831 -0.00005 0.00000 0.01978 0.02328 -1.78503 D35 -1.04211 -0.00006 0.00000 0.06576 0.06589 -0.97621 D36 -3.13318 0.00020 0.00000 0.08471 0.08476 -3.04841 D37 0.90148 0.00033 0.00000 0.09102 0.09073 0.99221 D38 -1.52268 0.00010 0.00000 0.05304 0.05271 -1.46998 D39 -3.13314 -0.00015 0.00000 0.06234 0.06268 -3.07046 D40 1.05898 0.00011 0.00000 0.08130 0.08154 1.14052 D41 -1.18955 0.00023 0.00000 0.08761 0.08751 -1.10204 D42 2.66947 0.00001 0.00000 0.04963 0.04949 2.71896 D43 1.24858 -0.00016 0.00000 0.06468 0.06456 1.31314 D44 -0.84248 0.00009 0.00000 0.08363 0.08342 -0.75906 D45 -3.09102 0.00022 0.00000 0.08994 0.08939 -3.00163 D46 0.76801 0.00000 0.00000 0.05197 0.05137 0.81938 D47 -1.03045 0.00009 0.00000 -0.14794 -0.14627 -1.17672 D48 1.12705 -0.00004 0.00000 -0.15441 -0.15312 0.97393 D49 -3.09106 0.00021 0.00000 -0.14871 -0.14806 3.04407 D50 -1.11689 0.00003 0.00000 -0.03689 -0.03562 -1.15251 D51 1.04061 0.00009 0.00000 -0.03662 -0.03609 1.00452 D52 3.09685 0.00016 0.00000 -0.03259 -0.03198 3.06488 D53 -2.98907 0.00000 0.00000 -0.00554 -0.00604 -2.99511 D54 0.16616 -0.00001 0.00000 -0.00567 -0.00603 0.16013 D55 2.28176 -0.00022 0.00000 -0.03171 -0.03217 2.24959 D56 1.87043 -0.00003 0.00000 0.03479 0.03511 1.90554 D57 -2.77536 -0.00014 0.00000 0.01170 0.01164 -2.76371 D58 -0.09915 -0.00008 0.00000 0.01058 0.01103 -0.08812 D59 -1.25549 -0.00005 0.00000 0.03454 0.03503 -1.22046 D60 0.38191 -0.00016 0.00000 0.01145 0.01157 0.39347 D61 3.05812 -0.00010 0.00000 0.01034 0.01095 3.06907 D62 -1.98782 0.00011 0.00000 -0.11373 -0.11257 -2.10039 D63 2.98608 0.00008 0.00000 -0.00684 -0.00613 2.97996 D64 -0.16530 0.00001 0.00000 -0.00287 -0.00264 -0.16794 D65 -2.29133 0.00009 0.00000 -0.01471 -0.01519 -2.30652 D66 -1.87953 0.00029 0.00000 0.03826 0.03894 -1.84059 D67 0.09772 -0.00005 0.00000 0.00943 0.00948 0.10720 D68 2.78574 -0.00014 0.00000 0.00510 0.00540 2.79114 D69 1.25083 0.00021 0.00000 0.04274 0.04289 1.29372 D70 -3.05510 -0.00013 0.00000 0.01391 0.01343 -3.04167 D71 -0.36708 -0.00022 0.00000 0.00958 0.00934 -0.35774 D72 1.94809 0.00027 0.00000 -0.02158 -0.02239 1.92570 D73 0.01398 -0.00009 0.00000 -0.09016 -0.08974 -0.07576 D74 -1.81665 0.00004 0.00000 -0.05085 -0.04983 -1.86648 D75 1.82181 0.00007 0.00000 -0.05270 -0.05211 1.76970 D76 -0.90223 0.00007 0.00000 -0.09616 -0.09421 -0.99644 D77 1.83141 -0.00003 0.00000 -0.05135 -0.05223 1.77919 D78 0.00079 0.00010 0.00000 -0.01204 -0.01232 -0.01153 D79 -2.64394 0.00013 0.00000 -0.01390 -0.01460 -2.65854 D80 0.91520 0.00013 0.00000 -0.05736 -0.05670 0.85850 D81 -1.81571 0.00000 0.00000 -0.05943 -0.05962 -1.87532 D82 2.63685 0.00013 0.00000 -0.02012 -0.01971 2.61714 D83 -0.00787 0.00017 0.00000 -0.02197 -0.02199 -0.02987 D84 -2.73192 0.00017 0.00000 -0.06543 -0.06409 -2.79601 D85 0.91745 -0.00015 0.00000 -0.09139 -0.09289 0.82456 D86 -0.91318 -0.00002 0.00000 -0.05208 -0.05298 -0.96616 D87 2.72528 0.00002 0.00000 -0.05394 -0.05526 2.67002 D88 0.00124 0.00001 0.00000 -0.09740 -0.09736 -0.09612 D89 2.93985 0.00011 0.00000 -0.02372 -0.02473 2.91512 D90 -0.48370 -0.00009 0.00000 -0.11306 -0.11139 -0.59509 D91 -1.79887 0.00016 0.00000 -0.02751 -0.02797 -1.82684 D92 1.06076 -0.00004 0.00000 -0.11685 -0.11463 0.94613 D93 1.66867 0.00031 0.00000 -0.00403 -0.00337 1.66530 D94 -1.75489 0.00010 0.00000 -0.09338 -0.09003 -1.84491 D95 -2.89189 0.00006 0.00000 -0.05532 -0.05508 -2.94697 D96 0.47116 0.00032 0.00000 -0.03940 -0.03949 0.43167 D97 -1.63441 -0.00015 0.00000 -0.02139 -0.02327 -1.65767 D98 1.72865 0.00011 0.00000 -0.00547 -0.00768 1.72097 D99 1.83868 -0.00015 0.00000 -0.05391 -0.05434 1.78434 D100 -1.08145 0.00011 0.00000 -0.03799 -0.03875 -1.12020 D101 0.19796 0.00027 0.00000 0.04194 0.04141 0.23937 D102 -0.09401 -0.00023 0.00000 0.01898 0.01897 -0.07505 D103 0.11755 0.00027 0.00000 0.03471 0.03433 0.15188 D104 -1.95347 0.00024 0.00000 0.04129 0.04120 -1.91228 D105 -2.24544 -0.00027 0.00000 0.01834 0.01875 -2.22669 D106 -2.03388 0.00024 0.00000 0.03406 0.03411 -1.99977 D107 2.21076 0.00018 0.00000 0.03729 0.03712 2.24789 D108 1.91879 -0.00032 0.00000 0.01433 0.01467 1.93347 D109 2.13036 0.00018 0.00000 0.03005 0.03004 2.16040 D110 -0.17616 0.00017 0.00000 0.14669 0.14878 -0.02738 D111 0.13981 0.00022 0.00000 0.19640 0.19753 0.33734 D112 -0.11780 0.00010 0.00000 0.10067 0.10061 -0.01719 D113 1.97373 0.00013 0.00000 0.14224 0.14333 2.11706 D114 2.28970 0.00018 0.00000 0.19195 0.19208 2.48178 D115 2.03209 0.00006 0.00000 0.09622 0.09515 2.12725 D116 -2.18783 0.00009 0.00000 0.14619 0.14800 -2.03983 D117 -1.87186 0.00014 0.00000 0.19591 0.19675 -1.67511 D118 -2.12947 0.00001 0.00000 0.10018 0.09983 -2.02964 Item Value Threshold Converged? Maximum Force 0.002909 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.287908 0.001800 NO RMS Displacement 0.058438 0.001200 NO Predicted change in Energy=-5.990026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681619 -0.704235 0.224668 2 1 0 -1.193446 -1.544163 -0.197141 3 6 0 0.699462 -0.713058 0.227100 4 1 0 1.209471 -1.558401 -0.188251 5 6 0 -1.398903 0.422395 0.590873 6 1 0 -0.988452 1.107181 1.301528 7 6 0 1.414466 0.413838 0.589080 8 1 0 0.995869 1.116603 1.276892 9 8 0 2.771408 0.539760 0.598161 10 8 0 -2.772112 0.527173 0.598675 11 6 0 1.118495 0.861301 -2.127171 12 6 0 -1.167848 1.004936 -2.092978 13 8 0 -0.066316 0.379825 -2.675810 14 8 0 -2.267569 0.855433 -2.534261 15 8 0 2.184112 0.572464 -2.580733 16 6 0 0.728653 1.701085 -0.966060 17 1 0 1.415683 2.437511 -0.612811 18 6 0 -0.655864 1.781544 -0.937443 19 1 0 -1.233704 2.582052 -0.534116 20 6 0 -3.632009 -0.456430 -0.047445 21 1 0 -3.482829 -0.427384 -1.110209 22 1 0 -3.452589 -1.446587 0.350090 23 1 0 -4.635663 -0.149639 0.195026 24 6 0 3.620652 -0.479203 0.005892 25 1 0 3.561786 -1.397001 0.575218 26 1 0 3.349768 -0.644739 -1.022749 27 1 0 4.617202 -0.075756 0.066427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070219 0.000000 3 C 1.381111 2.110407 0.000000 4 H 2.115732 2.402976 1.071089 0.000000 5 C 1.384882 2.128503 2.413446 3.366631 0.000000 6 H 2.129555 3.052483 2.704943 3.762397 1.068846 7 C 2.403426 3.354567 1.382807 2.129787 2.813383 8 H 2.690092 3.747739 2.130160 3.057437 2.586016 9 O 3.689230 4.549210 2.449531 2.731368 4.171969 10 O 2.454875 2.723223 3.705141 4.563100 1.377223 11 C 3.349994 3.854393 2.863003 3.102039 3.730643 12 C 2.920474 3.176910 3.438185 3.981247 2.756047 13 O 3.156986 3.334060 3.194949 3.401809 3.528289 14 O 3.543938 3.517660 4.346097 4.839439 3.272394 15 O 4.208640 4.644300 3.426468 3.348803 4.787442 16 C 3.031875 3.849329 2.693060 3.385325 2.930117 17 H 3.869188 4.778500 3.338339 4.023691 3.664893 18 C 2.744133 3.449256 3.068568 3.898204 2.176038 19 H 3.417637 4.140148 3.895425 4.819967 2.440700 20 C 2.973256 2.674352 4.347744 4.967303 2.483252 21 H 3.115336 2.705949 4.400178 4.913948 2.821090 22 H 2.871427 2.326523 4.218142 4.694371 2.787238 23 H 3.992859 3.734615 5.364889 6.024708 3.310669 24 C 4.313704 4.934664 2.938873 2.648803 5.133324 25 H 4.313850 4.819796 2.963421 2.478371 5.283833 26 H 4.220388 4.704402 2.931026 2.472254 5.127615 27 H 5.338307 5.999110 3.972487 3.725013 6.059432 6 7 8 9 10 6 H 0.000000 7 C 2.600446 0.000000 8 H 1.984495 1.068732 0.000000 9 O 3.866942 1.362802 1.986445 0.000000 10 O 2.002962 4.188123 3.873640 5.543535 0.000000 11 C 4.031830 2.768725 3.415825 3.203584 4.762216 12 C 3.400780 3.769772 4.006265 4.793366 3.169687 13 O 4.147120 3.585161 4.158718 4.335568 4.250329 14 O 4.051271 4.848469 5.024253 5.941633 3.190236 15 O 5.042126 3.265766 4.072994 3.232856 5.888535 16 C 2.905706 2.132090 2.333208 2.822821 4.010214 17 H 3.348781 2.353677 2.343505 2.627909 4.759697 18 C 2.361858 2.913273 2.841416 3.955541 2.900277 19 H 2.367485 3.602156 3.224637 4.636155 2.805788 20 C 3.354549 5.160372 5.064143 6.512523 1.457521 21 H 3.793848 5.251546 5.304797 6.555103 2.082446 22 H 3.674090 5.215988 5.217057 6.537986 2.102516 23 H 4.013240 6.089077 5.872644 7.450000 2.023322 24 C 5.043721 2.450487 3.324384 1.452681 6.498586 25 H 5.244342 2.808970 3.659848 2.091953 6.619763 26 H 5.224140 2.732027 3.732496 2.089232 6.440483 27 H 5.860730 3.281826 4.000125 2.017066 7.432951 11 12 13 14 15 11 C 0.000000 12 C 2.291105 0.000000 13 O 1.391618 1.394213 0.000000 14 O 3.410452 1.194348 2.256492 0.000000 15 O 1.193602 3.414758 2.260658 4.460907 0.000000 16 C 1.485056 2.313283 2.302379 3.485932 2.449350 17 H 2.205911 3.304208 3.268999 4.445366 2.818085 18 C 2.326080 1.483410 2.309611 2.450530 3.496819 19 H 3.321392 2.218486 3.286252 2.837370 4.461900 20 C 5.350603 3.520211 4.507970 3.125209 6.426774 21 H 4.885396 2.894221 3.843860 2.269450 5.939390 22 H 5.688407 4.147118 4.894763 3.875958 6.666235 23 H 6.286886 4.312047 5.422266 3.750606 7.398351 24 C 3.550732 5.434856 4.639309 6.550174 3.140108 25 H 4.286317 5.937846 5.185502 6.980237 3.966965 26 H 2.909723 4.927035 3.930900 6.007467 2.295136 27 H 4.234489 6.268789 5.446352 7.418272 3.653432 16 17 18 19 20 16 C 0.000000 17 H 1.067295 0.000000 18 C 1.387148 2.197040 0.000000 19 H 2.193974 2.654493 1.066483 0.000000 20 C 4.951171 5.845829 3.828584 3.901421 0.000000 21 H 4.720989 5.696529 3.591787 3.800941 1.073576 22 H 5.396561 6.301862 4.460968 4.683504 1.081959 23 H 5.792166 6.630590 4.566262 4.423473 1.077142 24 C 3.749935 3.708356 4.928433 5.764344 7.252893 25 H 4.472173 4.551995 5.493621 6.329314 7.281694 26 H 3.518004 3.661830 4.683932 5.626648 7.052084 27 H 4.398182 4.126451 5.680012 6.454277 8.258774 21 22 23 24 25 21 H 0.000000 22 H 1.781056 0.000000 23 H 1.763465 1.762323 0.000000 24 C 7.190814 7.147380 8.265055 0.000000 25 H 7.308038 7.018162 8.300520 1.081643 0.000000 26 H 6.836613 6.985679 8.092912 1.076515 1.778862 27 H 8.192594 8.190309 9.254053 1.076821 1.765916 26 27 26 H 0.000000 27 H 1.765342 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.644684 1.254699 -0.766485 2 1 0 1.147722 1.130525 -1.702915 3 6 0 -0.736280 1.236457 -0.757858 4 1 0 -1.255031 1.102848 -1.685369 5 6 0 1.375915 1.255796 0.409610 6 1 0 0.968118 1.704823 1.289672 7 6 0 -1.436978 1.209245 0.433963 8 1 0 -1.015323 1.644920 1.314067 9 8 0 -2.791665 1.154876 0.572157 10 8 0 2.750467 1.253100 0.495294 11 6 0 -1.100282 -1.502922 -0.009463 12 6 0 1.187527 -1.477513 0.110730 13 8 0 0.083074 -1.849907 -0.654342 14 8 0 2.289973 -1.829709 -0.184295 15 8 0 -2.164865 -1.859074 -0.415054 16 6 0 -0.710934 -0.662624 1.151442 17 1 0 -1.390003 -0.573499 1.970001 18 6 0 0.674266 -0.637664 1.220561 19 1 0 1.260241 -0.500054 2.100948 20 6 0 3.601886 0.967850 -0.652785 21 1 0 3.466285 -0.051371 -0.961601 22 1 0 3.401268 1.656459 -1.462850 23 1 0 4.607412 1.117139 -0.296602 24 6 0 -3.650270 0.903017 -0.572241 25 1 0 -3.613570 1.735503 -1.261858 26 1 0 -3.369528 -0.014892 -1.059593 27 1 0 -4.640691 0.815286 -0.158825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0351319 0.4926262 0.3868307 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.5315704095 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629798844 A.U. after 14 cycles Convg = 0.8524D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000806743 -0.000812789 0.000848213 2 1 -0.000499703 0.000176210 -0.000779289 3 6 -0.003506209 -0.001540374 0.001830606 4 1 -0.000123162 0.000383010 -0.000226445 5 6 -0.009291262 -0.002201190 -0.000899935 6 1 -0.001492019 0.000424376 -0.000328647 7 6 -0.000383181 0.004295244 0.000017060 8 1 -0.000267103 -0.000942385 0.000632513 9 8 0.001889944 -0.002725646 -0.000710545 10 8 0.007798637 -0.000473300 0.000338484 11 6 -0.004546163 0.001329412 0.001699314 12 6 -0.000873412 0.001625872 0.000042062 13 8 0.001443654 0.001667344 0.002379724 14 8 -0.001038385 0.000566056 0.000337443 15 8 0.001710784 -0.000130839 -0.000921202 16 6 0.005656384 0.001744537 -0.000598691 17 1 -0.000471241 0.000686059 -0.000198112 18 6 -0.000838660 -0.005447433 -0.004101827 19 1 -0.000874017 -0.000472852 -0.000216425 20 6 0.003080515 0.002171210 0.001154313 21 1 -0.000165795 -0.001570030 -0.000766488 22 1 0.000292932 0.000174580 0.000233057 23 1 0.000288294 0.000678374 0.000230552 24 6 0.000191638 0.000860772 -0.000800647 25 1 -0.000369878 -0.000168343 0.000425352 26 1 0.001347097 0.000212210 0.000756231 27 1 0.000233567 -0.000510084 -0.000376668 ------------------------------------------------------------------- Cartesian Forces: Max 0.009291262 RMS 0.002111784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008696672 RMS 0.000926695 Search for a saddle point. Step number 33 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05467 0.00040 0.00159 0.00591 0.00646 Eigenvalues --- 0.00848 0.00958 0.01060 0.01281 0.01561 Eigenvalues --- 0.01844 0.01935 0.01982 0.02049 0.02308 Eigenvalues --- 0.02550 0.02738 0.03276 0.03343 0.03549 Eigenvalues --- 0.03723 0.03945 0.04074 0.04148 0.04547 Eigenvalues --- 0.04727 0.04766 0.04876 0.04936 0.05416 Eigenvalues --- 0.05528 0.05824 0.06914 0.08199 0.08888 Eigenvalues --- 0.09048 0.10176 0.10703 0.11155 0.11341 Eigenvalues --- 0.12108 0.12562 0.13696 0.14144 0.14427 Eigenvalues --- 0.15347 0.16001 0.16544 0.16809 0.17344 Eigenvalues --- 0.20352 0.23479 0.24389 0.29780 0.30358 Eigenvalues --- 0.32810 0.33564 0.36206 0.36438 0.38882 Eigenvalues --- 0.40027 0.40086 0.40156 0.40319 0.40544 Eigenvalues --- 0.40638 0.40773 0.40934 0.41152 0.41633 Eigenvalues --- 0.44808 0.49540 0.54135 0.65265 0.77878 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 -0.56179 -0.51797 0.16981 -0.16551 -0.12760 D11 D18 D79 D82 D8 1 0.12376 0.11614 0.11571 -0.11308 -0.11223 RFO step: Lambda0=2.947618741D-06 Lambda=-1.36613492D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02162192 RMS(Int)= 0.00031502 Iteration 2 RMS(Cart)= 0.00040464 RMS(Int)= 0.00012707 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02242 0.00041 0.00000 0.00108 0.00108 2.02350 R2 2.60992 -0.00059 0.00000 -0.00446 -0.00440 2.60552 R3 2.61705 -0.00045 0.00000 -0.00335 -0.00332 2.61373 R4 2.02406 -0.00027 0.00000 -0.00042 -0.00042 2.02364 R5 2.61313 0.00290 0.00000 0.00802 0.00805 2.62117 R6 2.01983 -0.00052 0.00000 -0.00097 -0.00097 2.01886 R7 2.60257 -0.00870 0.00000 -0.03414 -0.03409 2.56848 R8 4.11212 0.00140 0.00000 -0.00537 -0.00540 4.10672 R9 2.01961 -0.00011 0.00000 0.00022 0.00022 2.01983 R10 2.57532 0.00213 0.00000 0.00579 0.00591 2.58123 R11 4.02907 0.00029 0.00000 0.02247 0.02222 4.05128 R12 2.74517 -0.00015 0.00000 -0.00594 -0.00579 2.73938 R13 2.75432 -0.00211 0.00000 -0.00617 -0.00617 2.74814 R14 2.62978 -0.00145 0.00000 -0.00453 -0.00468 2.62510 R15 2.25558 0.00187 0.00000 0.00153 0.00157 2.25715 R16 2.80635 -0.00257 0.00000 -0.00774 -0.00767 2.79868 R17 5.49858 0.00096 0.00000 0.01145 0.01123 5.50981 R18 2.63468 -0.00072 0.00000 -0.00256 -0.00268 2.63200 R19 2.25699 0.00057 0.00000 -0.00107 -0.00107 2.25592 R20 2.80324 -0.00201 0.00000 -0.01509 -0.01501 2.78823 R21 5.46928 -0.00049 0.00000 0.02228 0.02211 5.49139 R22 4.28864 0.00017 0.00000 0.01166 0.01164 4.30028 R23 4.33718 0.00019 0.00000 0.01806 0.01821 4.35539 R24 2.01689 0.00010 0.00000 -0.00023 -0.00023 2.01666 R25 2.62133 0.00272 0.00000 0.00615 0.00626 2.62759 R26 6.64806 0.00000 0.00000 0.03934 0.03930 6.68737 R27 2.01536 0.00004 0.00000 0.00074 0.00074 2.01610 R28 6.78749 -0.00172 0.00000 -0.01568 -0.01551 6.77199 R29 2.02876 0.00033 0.00000 0.00453 0.00462 2.03339 R30 2.04461 -0.00003 0.00000 -0.00082 -0.00082 2.04379 R31 2.03550 -0.00002 0.00000 -0.00030 -0.00030 2.03521 R32 2.04401 0.00039 0.00000 0.00170 0.00170 2.04570 R33 2.03432 -0.00046 0.00000 -0.00311 -0.00292 2.03140 R34 2.03490 0.00000 0.00000 0.00022 0.00022 2.03512 A1 2.06453 0.00050 0.00000 0.00187 0.00180 2.06633 A2 2.08861 -0.00033 0.00000 -0.00111 -0.00116 2.08746 A3 2.12076 -0.00021 0.00000 -0.00155 -0.00149 2.11927 A4 2.07203 -0.00055 0.00000 -0.00678 -0.00687 2.06516 A5 2.10867 0.00116 0.00000 0.01572 0.01576 2.12443 A6 2.09264 -0.00065 0.00000 -0.01009 -0.01011 2.08254 A7 2.09223 0.00053 0.00000 0.00099 0.00096 2.09319 A8 2.18930 0.00047 0.00000 0.01258 0.01259 2.20189 A9 1.71686 -0.00001 0.00000 -0.00374 -0.00379 1.71307 A10 1.90751 -0.00111 0.00000 -0.00537 -0.00547 1.90204 A11 1.50643 -0.00045 0.00000 -0.00424 -0.00428 1.50215 A12 1.87227 0.00057 0.00000 -0.01157 -0.01161 1.86066 A13 2.09650 -0.00085 0.00000 -0.00747 -0.00754 2.08896 A14 2.20419 -0.00015 0.00000 -0.01243 -0.01248 2.19171 A15 1.70597 0.00011 0.00000 0.00668 0.00652 1.71248 A16 1.90175 0.00079 0.00000 0.00939 0.00926 1.91101 A17 1.51720 0.00083 0.00000 0.00780 0.00781 1.52501 A18 1.84352 -0.00041 0.00000 0.01119 0.01121 1.85472 A19 2.11129 0.00082 0.00000 0.01043 0.01038 2.12168 A20 2.13459 -0.00014 0.00000 -0.00637 -0.00644 2.12816 A21 2.12535 -0.00011 0.00000 -0.00165 -0.00171 2.12364 A22 1.85500 0.00008 0.00000 0.00295 0.00303 1.85803 A23 2.24393 -0.00042 0.00000 -0.02718 -0.02726 2.21667 A24 2.30273 0.00003 0.00000 -0.00129 -0.00130 2.30142 A25 2.11402 0.00056 0.00000 0.00564 0.00551 2.11953 A26 1.86260 -0.00113 0.00000 -0.00636 -0.00622 1.85639 A27 2.15557 0.00022 0.00000 0.02256 0.02242 2.17799 A28 2.30654 0.00057 0.00000 0.00070 0.00069 2.30723 A29 1.93128 0.00141 0.00000 0.00357 0.00350 1.93478 A30 1.71574 0.00048 0.00000 -0.00136 -0.00166 1.71408 A31 1.53890 0.00057 0.00000 0.01886 0.01892 1.55782 A32 1.91880 -0.00118 0.00000 -0.01147 -0.01145 1.90735 A33 0.88862 0.00058 0.00000 0.00136 0.00128 0.88989 A34 2.07143 0.00026 0.00000 0.00930 0.00925 2.08068 A35 1.88698 -0.00082 0.00000 -0.00970 -0.00970 1.87728 A36 2.20886 0.00066 0.00000 -0.00242 -0.00239 2.20647 A37 1.55662 0.00031 0.00000 0.03362 0.03364 1.59026 A38 2.46971 -0.00099 0.00000 -0.02934 -0.02938 2.44034 A39 1.67323 -0.00031 0.00000 0.01308 0.01294 1.68617 A40 1.89555 0.00104 0.00000 0.01772 0.01747 1.91302 A41 1.58900 -0.00064 0.00000 -0.02378 -0.02370 1.56530 A42 0.90321 -0.00101 0.00000 -0.00147 -0.00156 0.90165 A43 1.87344 0.00044 0.00000 0.00975 0.00958 1.88303 A44 2.09504 -0.00048 0.00000 -0.01222 -0.01216 2.08288 A45 2.20450 -0.00003 0.00000 -0.00016 -0.00008 2.20441 A46 2.41721 0.00024 0.00000 0.02420 0.02407 2.44128 A47 1.62419 -0.00030 0.00000 -0.02482 -0.02477 1.59941 A48 1.91622 0.00132 0.00000 0.00911 0.00906 1.92528 A49 1.93572 -0.00109 0.00000 -0.00486 -0.00484 1.93088 A50 1.83146 -0.00041 0.00000 -0.00314 -0.00312 1.82834 A51 1.94490 0.00021 0.00000 -0.00235 -0.00243 1.94247 A52 1.92262 -0.00033 0.00000 -0.00126 -0.00114 1.92148 A53 1.90971 0.00026 0.00000 0.00245 0.00243 1.91214 A54 2.04956 -0.00182 0.00000 -0.01371 -0.01384 2.03572 A55 0.73935 0.00014 0.00000 -0.00006 -0.00008 0.73926 A56 2.36153 -0.00156 0.00000 -0.01771 -0.01772 2.34381 A57 1.64927 -0.00166 0.00000 -0.01571 -0.01567 1.63359 A58 1.92706 -0.00029 0.00000 0.00052 0.00060 1.92766 A59 1.92872 -0.00009 0.00000 0.00036 0.00014 1.92887 A60 1.82896 0.00052 0.00000 0.00072 0.00076 1.82972 A61 1.93775 0.00017 0.00000 0.00404 0.00401 1.94176 A62 1.91632 0.00004 0.00000 -0.00055 -0.00056 1.91575 A63 1.92218 -0.00035 0.00000 -0.00538 -0.00524 1.91694 A64 2.06696 -0.00009 0.00000 -0.00290 -0.00312 2.06384 A65 0.76541 -0.00016 0.00000 -0.00818 -0.00812 0.75729 A66 2.33905 0.00017 0.00000 -0.00321 -0.00330 2.33575 A67 1.64040 0.00036 0.00000 0.00256 0.00241 1.64281 D1 -0.00391 -0.00013 0.00000 -0.00068 -0.00061 -0.00452 D2 2.98722 -0.00049 0.00000 -0.01036 -0.01054 2.97669 D3 -2.99900 0.00027 0.00000 0.00565 0.00598 -2.99302 D4 -0.00787 -0.00009 0.00000 -0.00403 -0.00395 -0.01181 D5 2.76981 0.00020 0.00000 0.01233 0.01242 2.78223 D6 0.13051 0.00077 0.00000 -0.00657 -0.00677 0.12375 D7 -1.93305 -0.00025 0.00000 0.00539 0.00540 -1.92765 D8 -0.52027 -0.00014 0.00000 0.00616 0.00599 -0.51428 D9 3.12362 0.00043 0.00000 -0.01274 -0.01319 3.11043 D10 1.06006 -0.00059 0.00000 -0.00078 -0.00103 1.05903 D11 0.50021 0.00065 0.00000 0.02453 0.02470 0.52491 D12 -3.11017 0.00027 0.00000 -0.00193 -0.00130 -3.11148 D13 -1.08698 -0.00026 0.00000 0.01265 0.01299 -1.07399 D14 -2.79361 0.00028 0.00000 0.01506 0.01498 -2.77862 D15 -0.12081 -0.00009 0.00000 -0.01140 -0.01102 -0.13183 D16 1.90238 -0.00062 0.00000 0.00317 0.00327 1.90566 D17 -0.23003 0.00004 0.00000 0.02546 0.02560 -0.20443 D18 -2.91347 0.00021 0.00000 0.00728 0.00720 -2.90626 D19 1.76143 0.00086 0.00000 0.01791 0.01781 1.77924 D20 1.07522 0.00039 0.00000 -0.00262 -0.00254 1.07269 D21 -0.85395 -0.00021 0.00000 -0.02255 -0.02270 -0.87664 D22 -3.10761 -0.00020 0.00000 -0.01696 -0.01696 -3.12458 D23 1.55114 -0.00035 0.00000 -0.00414 -0.00416 1.54698 D24 -3.11928 0.00086 0.00000 -0.00222 -0.00214 -3.12142 D25 1.23474 0.00026 0.00000 -0.02215 -0.02230 1.21244 D26 -1.01893 0.00027 0.00000 -0.01656 -0.01657 -1.03549 D27 -2.64336 0.00012 0.00000 -0.00374 -0.00376 -2.64712 D28 -1.21571 -0.00041 0.00000 -0.00960 -0.00953 -1.22524 D29 3.13831 -0.00101 0.00000 -0.02953 -0.02969 3.10862 D30 0.88464 -0.00100 0.00000 -0.02395 -0.02395 0.86069 D31 -0.73979 -0.00115 0.00000 -0.01113 -0.01115 -0.75094 D32 0.17447 0.00058 0.00000 0.02016 0.02010 0.19457 D33 2.89007 -0.00010 0.00000 -0.00698 -0.00683 2.88324 D34 -1.78503 0.00090 0.00000 0.00829 0.00862 -1.77641 D35 -0.97621 -0.00031 0.00000 -0.02848 -0.02844 -1.00465 D36 -3.04841 -0.00068 0.00000 -0.04064 -0.04062 -3.08903 D37 0.99221 -0.00136 0.00000 -0.04342 -0.04336 0.94884 D38 -1.46998 -0.00077 0.00000 -0.01269 -0.01268 -1.48266 D39 -3.07046 0.00044 0.00000 -0.02204 -0.02200 -3.09247 D40 1.14052 0.00007 0.00000 -0.03420 -0.03418 1.10635 D41 -1.10204 -0.00061 0.00000 -0.03698 -0.03693 -1.13897 D42 2.71896 -0.00002 0.00000 -0.00625 -0.00624 2.71272 D43 1.31314 -0.00059 0.00000 -0.03439 -0.03440 1.27874 D44 -0.75906 -0.00097 0.00000 -0.04655 -0.04657 -0.80563 D45 -3.00163 -0.00165 0.00000 -0.04933 -0.04932 -3.05095 D46 0.81938 -0.00105 0.00000 -0.01860 -0.01864 0.80074 D47 -1.17672 -0.00002 0.00000 0.02424 0.02415 -1.15257 D48 0.97393 -0.00006 0.00000 0.02998 0.02977 1.00370 D49 3.04407 -0.00022 0.00000 0.02422 0.02409 3.06816 D50 -1.15251 -0.00069 0.00000 -0.00689 -0.00664 -1.15916 D51 1.00452 -0.00025 0.00000 -0.00685 -0.00675 0.99777 D52 3.06488 -0.00073 0.00000 -0.00821 -0.00808 3.05679 D53 -2.99511 -0.00006 0.00000 -0.00158 -0.00167 -2.99677 D54 0.16013 -0.00002 0.00000 -0.00258 -0.00266 0.15747 D55 2.24959 0.00016 0.00000 0.00122 0.00128 2.25086 D56 1.90554 -0.00089 0.00000 -0.01065 -0.01059 1.89495 D57 -2.76371 0.00008 0.00000 0.01191 0.01197 -2.75174 D58 -0.08812 0.00045 0.00000 0.00549 0.00552 -0.08259 D59 -1.22046 -0.00084 0.00000 -0.01179 -0.01172 -1.23219 D60 0.39347 0.00013 0.00000 0.01077 0.01084 0.40431 D61 3.06907 0.00050 0.00000 0.00434 0.00439 3.07346 D62 -2.10039 0.00033 0.00000 0.01893 0.01902 -2.08138 D63 2.97996 -0.00001 0.00000 0.00275 0.00278 2.98274 D64 -0.16794 -0.00019 0.00000 0.00007 0.00009 -0.16785 D65 -2.30652 0.00075 0.00000 0.00621 0.00616 -2.30036 D66 -1.84059 -0.00077 0.00000 -0.02275 -0.02274 -1.86333 D67 0.10720 0.00034 0.00000 0.00348 0.00350 0.11071 D68 2.79114 0.00023 0.00000 -0.00092 -0.00091 2.79023 D69 1.29372 -0.00097 0.00000 -0.02582 -0.02582 1.26790 D70 -3.04167 0.00013 0.00000 0.00041 0.00043 -3.04124 D71 -0.35774 0.00002 0.00000 -0.00399 -0.00398 -0.36172 D72 1.92570 -0.00081 0.00000 0.02068 0.02051 1.94621 D73 -0.07576 0.00007 0.00000 0.03141 0.03162 -0.04414 D74 -1.86648 -0.00017 0.00000 0.00562 0.00567 -1.86081 D75 1.76970 0.00008 0.00000 0.01418 0.01427 1.78397 D76 -0.99644 0.00056 0.00000 0.02366 0.02390 -0.97254 D77 1.77919 -0.00028 0.00000 0.02011 0.02022 1.79941 D78 -0.01153 -0.00052 0.00000 -0.00567 -0.00572 -0.01726 D79 -2.65854 -0.00027 0.00000 0.00289 0.00288 -2.65566 D80 0.85850 0.00020 0.00000 0.01236 0.01251 0.87101 D81 -1.87532 -0.00007 0.00000 0.01679 0.01693 -1.85840 D82 2.61714 -0.00031 0.00000 -0.00899 -0.00902 2.60812 D83 -0.02987 -0.00006 0.00000 -0.00043 -0.00042 -0.03029 D84 -2.79601 0.00042 0.00000 0.00904 0.00921 -2.78680 D85 0.82456 0.00003 0.00000 0.03426 0.03416 0.85872 D86 -0.96616 -0.00021 0.00000 0.00848 0.00821 -0.95795 D87 2.67002 0.00004 0.00000 0.01704 0.01681 2.68683 D88 -0.09612 0.00051 0.00000 0.02651 0.02644 -0.06968 D89 2.91512 0.00001 0.00000 0.02842 0.02837 2.94349 D90 -0.59509 -0.00008 0.00000 0.03268 0.03269 -0.56240 D91 -1.82684 0.00050 0.00000 0.02544 0.02546 -1.80138 D92 0.94613 0.00041 0.00000 0.02969 0.02979 0.97592 D93 1.66530 0.00025 0.00000 0.01241 0.01277 1.67806 D94 -1.84491 0.00016 0.00000 0.01666 0.01709 -1.82783 D95 -2.94697 -0.00105 0.00000 -0.00037 -0.00033 -2.94730 D96 0.43167 -0.00073 0.00000 0.01014 0.01015 0.44182 D97 -1.65767 -0.00077 0.00000 0.00338 0.00314 -1.65453 D98 1.72097 -0.00046 0.00000 0.01390 0.01362 1.73459 D99 1.78434 -0.00040 0.00000 0.01046 0.01040 1.79474 D100 -1.12020 -0.00009 0.00000 0.02097 0.02088 -1.09933 D101 0.23937 -0.00069 0.00000 -0.01655 -0.01660 0.22277 D102 -0.07505 -0.00036 0.00000 -0.01286 -0.01285 -0.08789 D103 0.15188 -0.00039 0.00000 -0.00696 -0.00707 0.14481 D104 -1.91228 -0.00038 0.00000 -0.01516 -0.01514 -1.92741 D105 -2.22669 -0.00005 0.00000 -0.01148 -0.01139 -2.23808 D106 -1.99977 -0.00008 0.00000 -0.00558 -0.00561 -2.00538 D107 2.24789 -0.00062 0.00000 -0.01582 -0.01581 2.23208 D108 1.93347 -0.00029 0.00000 -0.01213 -0.01206 1.92141 D109 2.16040 -0.00032 0.00000 -0.00623 -0.00628 2.15411 D110 -0.02738 -0.00001 0.00000 -0.03182 -0.03176 -0.05914 D111 0.33734 0.00024 0.00000 -0.03241 -0.03244 0.30490 D112 -0.01719 0.00016 0.00000 -0.02404 -0.02405 -0.04124 D113 2.11706 -0.00032 0.00000 -0.02811 -0.02810 2.08897 D114 2.48178 -0.00007 0.00000 -0.02870 -0.02878 2.45300 D115 2.12725 -0.00015 0.00000 -0.02033 -0.02039 2.10686 D116 -2.03983 -0.00039 0.00000 -0.02975 -0.02970 -2.06953 D117 -1.67511 -0.00013 0.00000 -0.03034 -0.03038 -1.70549 D118 -2.02964 -0.00022 0.00000 -0.02197 -0.02199 -2.05164 Item Value Threshold Converged? Maximum Force 0.008697 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.114106 0.001800 NO RMS Displacement 0.021627 0.001200 NO Predicted change in Energy=-7.200124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689013 -0.703793 0.237225 2 1 0 -1.196764 -1.547112 -0.184189 3 6 0 0.689752 -0.704745 0.243761 4 1 0 1.199227 -1.551246 -0.169304 5 6 0 -1.411070 0.421463 0.591448 6 1 0 -1.003987 1.117179 1.292592 7 6 0 1.418188 0.423285 0.591436 8 1 0 1.010204 1.122627 1.289220 9 8 0 2.780675 0.520189 0.592764 10 8 0 -2.765073 0.539915 0.586514 11 6 0 1.131789 0.897911 -2.126809 12 6 0 -1.156949 0.988595 -2.101458 13 8 0 -0.038368 0.394935 -2.681307 14 8 0 -2.252540 0.816769 -2.543351 15 8 0 2.204847 0.632846 -2.579536 16 6 0 0.725187 1.723138 -0.966194 17 1 0 1.386151 2.480938 -0.608811 18 6 0 -0.664550 1.763348 -0.946334 19 1 0 -1.268147 2.547224 -0.547052 20 6 0 -3.621911 -0.454032 -0.040191 21 1 0 -3.472662 -0.457266 -1.105807 22 1 0 -3.443914 -1.432704 0.384330 23 1 0 -4.624738 -0.137291 0.191996 24 6 0 3.614727 -0.502939 -0.006371 25 1 0 3.526801 -1.431852 0.542521 26 1 0 3.360978 -0.636931 -1.042332 27 1 0 4.619264 -0.123946 0.077693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070788 0.000000 3 C 1.378781 2.109897 0.000000 4 H 2.109239 2.396040 1.070865 0.000000 5 C 1.383128 2.126695 2.408877 3.359163 0.000000 6 H 2.128133 3.052293 2.699668 3.756566 1.068335 7 C 2.415795 3.364823 1.387065 2.127309 2.829259 8 H 2.707368 3.764192 2.129544 3.051658 2.615547 9 O 3.696386 4.549440 2.448310 2.715247 4.192908 10 O 2.445166 2.721995 3.688153 4.545314 1.359183 11 C 3.386655 3.895391 2.895429 3.136040 3.752607 12 C 2.924479 3.179201 3.431874 3.966809 2.763686 13 O 3.185650 3.368832 3.208657 3.410193 3.549076 14 O 3.533883 3.502605 4.328982 4.812306 3.269756 15 O 4.253841 4.696899 3.472127 3.404518 4.814009 16 C 3.055842 3.872979 2.712906 3.403136 2.946897 17 H 3.894174 4.803847 3.370523 4.060371 3.675120 18 C 2.736457 3.438498 3.056460 3.881234 2.173183 19 H 3.394053 4.111004 3.877377 4.798758 2.415671 20 C 2.956557 2.664000 4.328270 4.946101 2.460340 21 H 3.100518 2.686421 4.382724 4.888801 2.811227 22 H 2.853495 2.320773 4.199629 4.677534 2.759219 23 H 3.976544 3.725603 5.344950 6.004029 3.286248 24 C 4.315305 4.926699 2.942579 2.638207 5.144953 25 H 4.289099 4.780529 2.943941 2.436915 5.274443 26 H 4.247842 4.726294 2.965482 2.504261 5.153822 27 H 5.342235 5.993344 3.975672 3.714142 6.076706 6 7 8 9 10 6 H 0.000000 7 C 2.615348 0.000000 8 H 2.014201 1.068846 0.000000 9 O 3.894846 1.365929 1.995633 0.000000 10 O 1.983230 4.184889 3.884078 5.545786 0.000000 11 C 4.037564 2.774193 3.425571 3.202745 4.761913 12 C 3.399927 3.768631 4.026315 4.794071 3.164264 13 O 4.152821 3.582346 4.170625 4.322294 4.258473 14 O 4.045193 4.843135 5.042583 5.937712 3.183614 15 O 5.052185 3.273806 4.078520 3.226105 5.893438 16 C 2.908496 2.143846 2.351327 2.846483 3.999104 17 H 3.344837 2.382342 2.364079 2.689427 4.735930 18 C 2.354898 2.915185 2.865838 3.972888 2.873780 19 H 2.345015 3.608832 3.254574 4.669155 2.748645 20 C 3.331446 5.154729 5.070470 6.507137 1.454256 21 H 3.784910 5.251325 5.322433 6.553227 2.087822 22 H 3.644185 5.208419 5.214183 6.527077 2.095931 23 H 3.986834 6.082002 5.877403 7.445336 2.018070 24 C 5.064051 2.457650 3.332350 1.449619 6.491602 25 H 5.252448 2.808946 3.662811 2.090381 6.593746 26 H 5.251828 2.750943 3.749443 2.085478 6.447217 27 H 5.885349 3.287899 4.005878 2.015098 7.431557 11 12 13 14 15 11 C 0.000000 12 C 2.290674 0.000000 13 O 1.389143 1.392796 0.000000 14 O 3.410832 1.193781 2.258214 0.000000 15 O 1.194435 3.414204 2.258090 4.461326 0.000000 16 C 1.480996 2.317502 2.299728 3.489382 2.445608 17 H 2.207938 3.304912 3.267399 4.444319 2.823023 18 C 2.317182 1.475470 2.296690 2.442988 3.489816 19 H 3.312938 2.204057 3.271047 2.819347 4.456178 20 C 5.364642 3.522219 4.531889 3.123448 6.448308 21 H 4.907130 2.905918 3.873348 2.275609 5.966098 22 H 5.716174 4.155964 4.933168 3.879539 6.705185 23 H 6.291749 4.307332 5.438191 3.744286 7.410650 24 C 3.552973 5.420604 4.615903 6.527075 3.146259 25 H 4.276588 5.898026 5.142047 6.926737 3.969607 26 H 2.915667 4.916884 3.912357 5.989815 2.304771 27 H 4.250472 6.273045 5.438277 7.414615 3.669197 16 17 18 19 20 16 C 0.000000 17 H 1.067172 0.000000 18 C 1.390461 2.198688 0.000000 19 H 2.197312 2.655844 1.066873 0.000000 20 C 4.949223 5.832500 3.805766 3.847681 0.000000 21 H 4.732398 5.699834 3.583581 3.768163 1.076022 22 H 5.400432 6.295431 4.439627 4.630471 1.081527 23 H 5.781375 6.605089 4.537766 4.361137 1.076985 24 C 3.771752 3.772665 4.932727 5.782585 7.236882 25 H 4.480985 4.606286 5.476625 6.325484 7.238769 26 H 3.538801 3.716045 4.687796 5.640297 7.056804 27 H 4.434552 4.208293 5.703438 6.495157 8.248625 21 22 23 24 25 21 H 0.000000 22 H 1.781239 0.000000 23 H 1.764640 1.763357 0.000000 24 C 7.172303 7.130324 8.249959 0.000000 25 H 7.256672 6.972511 8.261135 1.082540 0.000000 26 H 6.836296 6.998227 8.095979 1.074969 1.780774 27 H 8.184806 8.174455 9.244718 1.076939 1.766397 26 27 26 H 0.000000 27 H 1.760936 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.663654 1.270641 -0.755288 2 1 0 1.162981 1.151527 -1.695007 3 6 0 -0.715001 1.260633 -0.739525 4 1 0 -1.232879 1.138274 -1.668816 5 6 0 1.398416 1.249506 0.416343 6 1 0 0.995489 1.682279 1.306116 7 6 0 -1.430457 1.215045 0.447906 8 1 0 -1.018344 1.653220 1.331421 9 8 0 -2.791438 1.168578 0.554368 10 8 0 2.753927 1.222637 0.512501 11 6 0 -1.116044 -1.506612 0.012159 12 6 0 1.173459 -1.484645 0.082015 13 8 0 0.051373 -1.854032 -0.655790 14 8 0 2.270020 -1.833812 -0.235397 15 8 0 -2.189063 -1.861747 -0.374084 16 6 0 -0.707226 -0.671476 1.164880 17 1 0 -1.360426 -0.587034 2.004555 18 6 0 0.682735 -0.649097 1.194696 19 1 0 1.293966 -0.518344 2.059288 20 6 0 3.601831 0.962351 -0.639961 21 1 0 3.460974 -0.046356 -0.987080 22 1 0 3.406941 1.679089 -1.426094 23 1 0 4.607086 1.091282 -0.275632 24 6 0 -3.634830 0.923598 -0.598918 25 1 0 -3.564126 1.745028 -1.300451 26 1 0 -3.374788 -0.009841 -1.064350 27 1 0 -4.634652 0.868214 -0.202575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0316127 0.4933221 0.3863218 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.4957510335 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630395108 A.U. after 13 cycles Convg = 0.5630D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688248 -0.000937306 -0.000207454 2 1 0.000059048 0.000154139 -0.000481478 3 6 0.001050105 -0.000342243 0.000452516 4 1 0.000063026 -0.000052673 -0.000267484 5 6 0.002540838 0.002418374 0.000808011 6 1 0.000687934 0.000029818 0.000116186 7 6 -0.001422064 -0.000988670 -0.000950046 8 1 0.000609567 0.000536827 -0.000144449 9 8 -0.001379525 0.001072777 0.000854848 10 8 -0.003492870 -0.001355104 -0.000822624 11 6 -0.000148225 0.000119903 0.000209302 12 6 0.001540574 -0.000005295 0.000139595 13 8 0.000186783 -0.000785368 -0.000494299 14 8 -0.002273057 -0.000090479 -0.000912965 15 8 0.000952991 0.000099023 -0.000532410 16 6 -0.000270050 -0.000502641 0.001832435 17 1 -0.000044076 -0.000014508 0.000197787 18 6 -0.000436525 0.001310033 0.000158771 19 1 0.000008021 0.000065741 -0.000118675 20 6 -0.000146085 0.001194448 -0.000411218 21 1 0.000362418 -0.000689212 0.001140708 22 1 -0.000132673 -0.000226467 0.000296856 23 1 -0.000045600 0.000037660 -0.000086279 24 6 0.000520916 -0.000084242 -0.000310914 25 1 -0.000120590 0.000113951 -0.000269917 26 1 0.000435809 -0.000684794 -0.000274871 27 1 0.000205062 -0.000393690 0.000078065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003492870 RMS 0.000868110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002911507 RMS 0.000371486 Search for a saddle point. Step number 34 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 27 28 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05462 -0.00330 0.00254 0.00366 0.00645 Eigenvalues --- 0.00847 0.00958 0.01101 0.01274 0.01559 Eigenvalues --- 0.01814 0.01937 0.01956 0.02043 0.02282 Eigenvalues --- 0.02564 0.02598 0.03222 0.03440 0.03602 Eigenvalues --- 0.03719 0.03984 0.04074 0.04206 0.04578 Eigenvalues --- 0.04767 0.04811 0.04885 0.04965 0.05442 Eigenvalues --- 0.05568 0.05832 0.06935 0.08172 0.09004 Eigenvalues --- 0.09120 0.10189 0.10737 0.11214 0.11370 Eigenvalues --- 0.12149 0.12561 0.13714 0.14179 0.14433 Eigenvalues --- 0.15351 0.16037 0.16541 0.16817 0.17367 Eigenvalues --- 0.20403 0.23522 0.24476 0.29863 0.30692 Eigenvalues --- 0.32802 0.33556 0.36278 0.36405 0.38910 Eigenvalues --- 0.40030 0.40086 0.40156 0.40319 0.40546 Eigenvalues --- 0.40639 0.40774 0.40935 0.41154 0.41639 Eigenvalues --- 0.44847 0.49795 0.54146 0.65363 0.77864 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D11 1 -0.56415 -0.51412 0.16914 -0.16455 0.12396 R26 D79 D18 D8 D82 1 -0.12009 0.11525 0.11496 -0.11338 -0.11327 RFO step: Lambda0=2.322923693D-06 Lambda=-3.59588867D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.05713498 RMS(Int)= 0.00225801 Iteration 2 RMS(Cart)= 0.00310884 RMS(Int)= 0.00066948 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00066946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02350 0.00004 0.00000 -0.00057 -0.00057 2.02293 R2 2.60552 -0.00019 0.00000 0.00067 0.00217 2.60768 R3 2.61373 0.00143 0.00000 0.00693 0.00784 2.62157 R4 2.02364 0.00017 0.00000 0.00017 0.00017 2.02381 R5 2.62117 -0.00073 0.00000 -0.01571 -0.01506 2.60611 R6 2.01886 0.00036 0.00000 0.00244 0.00244 2.02130 R7 2.56848 0.00291 0.00000 0.04118 0.04177 2.61025 R8 4.10672 -0.00082 0.00000 -0.06452 -0.06549 4.04124 R9 2.01983 0.00002 0.00000 -0.00159 -0.00159 2.01823 R10 2.58123 -0.00062 0.00000 -0.01374 -0.01260 2.56864 R11 4.05128 -0.00041 0.00000 0.07572 0.07459 4.12587 R12 2.73938 0.00106 0.00000 0.00715 0.00788 2.74726 R13 2.74814 -0.00094 0.00000 -0.01165 -0.01052 2.73763 R14 2.62510 0.00059 0.00000 0.01531 0.01494 2.64004 R15 2.25715 0.00086 0.00000 0.00439 0.00449 2.26164 R16 2.79868 0.00066 0.00000 0.00035 0.00076 2.79944 R17 5.50981 0.00005 0.00000 0.00254 0.00200 5.51181 R18 2.63200 0.00079 0.00000 -0.00005 -0.00038 2.63162 R19 2.25592 0.00199 0.00000 0.00269 0.00279 2.25871 R20 2.78823 0.00093 0.00000 0.02223 0.02266 2.81089 R21 5.49139 0.00047 0.00000 0.13433 0.13373 5.62512 R22 4.30028 -0.00001 0.00000 0.11018 0.11088 4.41116 R23 4.35539 -0.00011 0.00000 0.01091 0.01195 4.36733 R24 2.01666 0.00003 0.00000 -0.00046 -0.00046 2.01620 R25 2.62759 0.00023 0.00000 -0.00203 -0.00310 2.62449 R26 6.68737 0.00057 0.00000 0.11720 0.11626 6.80363 R27 2.01610 0.00000 0.00000 0.00021 0.00021 2.01630 R28 6.77199 0.00045 0.00000 0.02785 0.02696 6.79895 R29 2.03339 -0.00040 0.00000 -0.00556 -0.00447 2.02892 R30 2.04379 0.00030 0.00000 0.00240 0.00240 2.04619 R31 2.03521 0.00003 0.00000 0.00063 0.00063 2.03584 R32 2.04570 -0.00022 0.00000 -0.00149 -0.00149 2.04422 R33 2.03140 -0.00007 0.00000 -0.00097 -0.00012 2.03128 R34 2.03512 0.00006 0.00000 0.00016 0.00016 2.03528 A1 2.06633 -0.00007 0.00000 -0.00450 -0.00519 2.06114 A2 2.08746 -0.00001 0.00000 0.00036 -0.00016 2.08729 A3 2.11927 0.00006 0.00000 0.00087 0.00168 2.12095 A4 2.06516 0.00030 0.00000 0.00164 0.00108 2.06624 A5 2.12443 -0.00058 0.00000 -0.00980 -0.00921 2.11522 A6 2.08254 0.00027 0.00000 0.00528 0.00492 2.08746 A7 2.09319 -0.00007 0.00000 -0.00202 -0.00228 2.09092 A8 2.20189 -0.00037 0.00000 -0.01918 -0.01899 2.18290 A9 1.71307 -0.00002 0.00000 0.00072 -0.00085 1.71223 A10 1.90204 0.00047 0.00000 0.01707 0.01757 1.91962 A11 1.50215 0.00015 0.00000 0.03182 0.03213 1.53428 A12 1.86066 -0.00010 0.00000 -0.01564 -0.01587 1.84479 A13 2.08896 0.00051 0.00000 0.03439 0.03399 2.12295 A14 2.19171 -0.00019 0.00000 -0.00057 -0.00006 2.19165 A15 1.71248 0.00034 0.00000 0.00710 0.00571 1.71819 A16 1.91101 -0.00036 0.00000 -0.01978 -0.02006 1.89095 A17 1.52501 -0.00024 0.00000 -0.03341 -0.03282 1.49219 A18 1.85472 -0.00001 0.00000 -0.00577 -0.00573 1.84900 A19 2.12168 -0.00011 0.00000 -0.00301 -0.00424 2.11744 A20 2.12816 0.00011 0.00000 -0.00162 -0.00142 2.12673 A21 2.12364 -0.00004 0.00000 -0.00608 -0.00656 2.11708 A22 1.85803 -0.00002 0.00000 -0.00186 -0.00150 1.85653 A23 2.21667 -0.00009 0.00000 -0.07666 -0.07701 2.13966 A24 2.30142 0.00006 0.00000 0.00788 0.00799 2.30941 A25 2.11953 0.00003 0.00000 0.00493 0.00457 2.12410 A26 1.85639 0.00006 0.00000 0.00025 0.00039 1.85678 A27 2.17799 0.00016 0.00000 0.07040 0.06988 2.24788 A28 2.30723 -0.00009 0.00000 -0.00520 -0.00500 2.30223 A29 1.93478 -0.00014 0.00000 0.00022 -0.00024 1.93455 A30 1.71408 -0.00013 0.00000 -0.02845 -0.02899 1.68509 A31 1.55782 0.00010 0.00000 0.02488 0.02547 1.58329 A32 1.90735 0.00012 0.00000 -0.00536 -0.00605 1.90130 A33 0.88989 -0.00001 0.00000 -0.00585 -0.00558 0.88431 A34 2.08068 0.00000 0.00000 0.00840 0.00886 2.08954 A35 1.87728 0.00024 0.00000 0.00666 0.00636 1.88365 A36 2.20647 -0.00030 0.00000 -0.01226 -0.01207 2.19440 A37 1.59026 0.00010 0.00000 0.05456 0.05455 1.64481 A38 2.44034 0.00022 0.00000 -0.03947 -0.03974 2.40060 A39 1.68617 0.00018 0.00000 0.02707 0.02647 1.71264 A40 1.91302 -0.00032 0.00000 0.00192 0.00119 1.91422 A41 1.56530 0.00006 0.00000 -0.02041 -0.01963 1.54567 A42 0.90165 0.00018 0.00000 -0.00455 -0.00417 0.89748 A43 1.88303 -0.00015 0.00000 -0.00334 -0.00347 1.87956 A44 2.08288 0.00007 0.00000 -0.00502 -0.00475 2.07813 A45 2.20441 0.00014 0.00000 0.00577 0.00587 2.21028 A46 2.44128 -0.00012 0.00000 0.03079 0.03029 2.47157 A47 1.59941 -0.00005 0.00000 -0.04305 -0.04296 1.55645 A48 1.92528 0.00003 0.00000 -0.00127 -0.00114 1.92415 A49 1.93088 -0.00006 0.00000 0.00496 0.00507 1.93595 A50 1.82834 0.00001 0.00000 0.00381 0.00363 1.83197 A51 1.94247 0.00011 0.00000 -0.00514 -0.00563 1.93684 A52 1.92148 -0.00004 0.00000 0.00215 0.00259 1.92407 A53 1.91214 -0.00006 0.00000 -0.00397 -0.00397 1.90817 A54 2.03572 0.00025 0.00000 -0.00897 -0.00994 2.02578 A55 0.73926 0.00052 0.00000 0.00306 0.00309 0.74236 A56 2.34381 0.00051 0.00000 -0.01266 -0.01312 2.33069 A57 1.63359 0.00009 0.00000 -0.01835 -0.01872 1.61487 A58 1.92766 0.00001 0.00000 0.00181 0.00183 1.92948 A59 1.92887 0.00004 0.00000 -0.00379 -0.00519 1.92368 A60 1.82972 0.00020 0.00000 -0.00039 0.00052 1.83023 A61 1.94176 -0.00021 0.00000 -0.00175 -0.00136 1.94040 A62 1.91575 -0.00004 0.00000 -0.00012 -0.00025 1.91550 A63 1.91694 0.00003 0.00000 0.00440 0.00463 1.92158 A64 2.06384 -0.00014 0.00000 -0.02444 -0.02600 2.03785 A65 0.75729 0.00023 0.00000 -0.01752 -0.01730 0.73999 A66 2.33575 -0.00002 0.00000 -0.02305 -0.02385 2.31189 A67 1.64281 -0.00020 0.00000 -0.01106 -0.01209 1.63072 D1 -0.00452 -0.00005 0.00000 0.00921 0.00923 0.00471 D2 2.97669 -0.00017 0.00000 -0.01106 -0.01186 2.96483 D3 -2.99302 0.00003 0.00000 0.03377 0.03470 -2.95831 D4 -0.01181 -0.00010 0.00000 0.01350 0.01362 0.00181 D5 2.78223 0.00024 0.00000 0.01437 0.01477 2.79699 D6 0.12375 0.00004 0.00000 0.02059 0.01952 0.14327 D7 -1.92765 0.00039 0.00000 0.05150 0.05131 -1.87634 D8 -0.51428 0.00016 0.00000 -0.01089 -0.01152 -0.52579 D9 3.11043 -0.00005 0.00000 -0.00468 -0.00676 3.10367 D10 1.05903 0.00031 0.00000 0.02623 0.02503 1.08406 D11 0.52491 0.00003 0.00000 -0.01145 -0.01092 0.51399 D12 -3.11148 -0.00015 0.00000 0.01965 0.02166 -3.08982 D13 -1.07399 0.00004 0.00000 0.01784 0.01896 -1.05503 D14 -2.77862 -0.00009 0.00000 -0.03226 -0.03262 -2.81125 D15 -0.13183 -0.00027 0.00000 -0.00117 -0.00004 -0.13187 D16 1.90566 -0.00009 0.00000 -0.00298 -0.00274 1.90292 D17 -0.20443 0.00022 0.00000 0.06994 0.07050 -0.13393 D18 -2.90626 0.00013 0.00000 0.07883 0.07836 -2.82790 D19 1.77924 -0.00014 0.00000 0.04404 0.04334 1.82259 D20 1.07269 -0.00021 0.00000 -0.07053 -0.07068 1.00201 D21 -0.87664 -0.00003 0.00000 -0.07901 -0.07876 -0.95541 D22 -3.12458 -0.00012 0.00000 -0.07664 -0.07676 3.08185 D23 1.54698 0.00000 0.00000 -0.03806 -0.03762 1.50936 D24 -3.12142 -0.00026 0.00000 -0.06857 -0.06868 3.09309 D25 1.21244 -0.00008 0.00000 -0.07705 -0.07676 1.13567 D26 -1.03549 -0.00017 0.00000 -0.07468 -0.07476 -1.11026 D27 -2.64712 -0.00005 0.00000 -0.03610 -0.03562 -2.68274 D28 -1.22524 0.00027 0.00000 -0.04191 -0.04182 -1.26706 D29 3.10862 0.00045 0.00000 -0.05039 -0.04991 3.05871 D30 0.86069 0.00036 0.00000 -0.04802 -0.04791 0.81278 D31 -0.75094 0.00049 0.00000 -0.00944 -0.00876 -0.75971 D32 0.19457 0.00014 0.00000 -0.03677 -0.03630 0.15828 D33 2.88324 0.00018 0.00000 0.00423 0.00512 2.88836 D34 -1.77641 -0.00020 0.00000 -0.04098 -0.03896 -1.81537 D35 -1.00465 0.00025 0.00000 -0.06319 -0.06317 -1.06782 D36 -3.08903 0.00024 0.00000 -0.07374 -0.07378 3.12037 D37 0.94884 0.00049 0.00000 -0.06983 -0.07019 0.87865 D38 -1.48266 0.00029 0.00000 -0.02342 -0.02388 -1.50654 D39 -3.09247 -0.00024 0.00000 -0.09353 -0.09326 3.09746 D40 1.10635 -0.00025 0.00000 -0.10408 -0.10388 1.00247 D41 -1.13897 0.00000 0.00000 -0.10017 -0.10029 -1.23925 D42 2.71272 -0.00021 0.00000 -0.05376 -0.05397 2.65874 D43 1.27874 0.00020 0.00000 -0.06277 -0.06287 1.21587 D44 -0.80563 0.00019 0.00000 -0.07332 -0.07349 -0.87912 D45 -3.05095 0.00044 0.00000 -0.06942 -0.06990 -3.12085 D46 0.80074 0.00024 0.00000 -0.02300 -0.02358 0.77715 D47 -1.15257 0.00026 0.00000 0.12424 0.12474 -1.02783 D48 1.00370 0.00002 0.00000 0.12064 0.12068 1.12438 D49 3.06816 0.00019 0.00000 0.12370 0.12383 -3.09119 D50 -1.15916 0.00018 0.00000 0.00905 0.01012 -1.14903 D51 0.99777 0.00030 0.00000 0.00506 0.00567 1.00344 D52 3.05679 0.00020 0.00000 0.00501 0.00559 3.06238 D53 -2.99677 0.00016 0.00000 -0.00288 -0.00401 -3.00078 D54 0.15747 0.00013 0.00000 0.00139 0.00063 0.15811 D55 2.25086 0.00013 0.00000 0.01497 0.01488 2.26574 D56 1.89495 -0.00008 0.00000 -0.03468 -0.03525 1.85970 D57 -2.75174 -0.00004 0.00000 -0.02052 -0.02084 -2.77259 D58 -0.08259 -0.00023 0.00000 -0.01923 -0.01878 -0.10138 D59 -1.23219 -0.00012 0.00000 -0.02965 -0.02972 -1.26190 D60 0.40431 -0.00007 0.00000 -0.01548 -0.01532 0.38900 D61 3.07346 -0.00027 0.00000 -0.01419 -0.01325 3.06021 D62 -2.08138 0.00003 0.00000 0.04730 0.04847 -2.03291 D63 2.98274 0.00000 0.00000 0.01896 0.02002 3.00275 D64 -0.16785 0.00000 0.00000 0.01632 0.01687 -0.15098 D65 -2.30036 0.00019 0.00000 0.03330 0.03293 -2.26743 D66 -1.86333 0.00018 0.00000 -0.04020 -0.03934 -1.90267 D67 0.11071 -0.00014 0.00000 -0.02816 -0.02828 0.08243 D68 2.79023 -0.00001 0.00000 -0.03126 -0.03088 2.75935 D69 1.26790 0.00018 0.00000 -0.04315 -0.04287 1.22504 D70 -3.04124 -0.00014 0.00000 -0.03111 -0.03180 -3.07305 D71 -0.36172 -0.00001 0.00000 -0.03421 -0.03441 -0.39613 D72 1.94621 0.00010 0.00000 0.03351 0.03244 1.97865 D73 -0.04414 0.00021 0.00000 0.09118 0.09093 0.04679 D74 -1.86081 0.00021 0.00000 0.06095 0.06170 -1.79911 D75 1.78397 0.00010 0.00000 0.06825 0.06847 1.85244 D76 -0.97254 0.00027 0.00000 0.10982 0.11104 -0.86151 D77 1.79941 0.00023 0.00000 0.05941 0.05817 1.85758 D78 -0.01726 0.00023 0.00000 0.02917 0.02894 0.01168 D79 -2.65566 0.00011 0.00000 0.03648 0.03571 -2.61995 D80 0.87101 0.00028 0.00000 0.07805 0.07827 0.94929 D81 -1.85840 0.00014 0.00000 0.06864 0.06818 -1.79022 D82 2.60812 0.00014 0.00000 0.03841 0.03895 2.64707 D83 -0.03029 0.00002 0.00000 0.04571 0.04572 0.01543 D84 -2.78680 0.00019 0.00000 0.08728 0.08829 -2.69851 D85 0.85872 0.00024 0.00000 0.09436 0.09305 0.95177 D86 -0.95795 0.00024 0.00000 0.06413 0.06382 -0.89412 D87 2.68683 0.00012 0.00000 0.07143 0.07059 2.75743 D88 -0.06968 0.00029 0.00000 0.11300 0.11316 0.04348 D89 2.94349 0.00007 0.00000 0.05974 0.05967 3.00316 D90 -0.56240 -0.00002 0.00000 0.06744 0.06798 -0.49442 D91 -1.80138 0.00012 0.00000 0.04725 0.04757 -1.75381 D92 0.97592 0.00003 0.00000 0.05495 0.05588 1.03180 D93 1.67806 0.00012 0.00000 0.03081 0.03196 1.71003 D94 -1.82783 0.00003 0.00000 0.03851 0.04027 -1.78755 D95 -2.94730 0.00007 0.00000 0.05420 0.05457 -2.89273 D96 0.44182 0.00037 0.00000 0.04415 0.04474 0.48656 D97 -1.65453 -0.00017 0.00000 0.01553 0.01401 -1.64053 D98 1.73459 0.00014 0.00000 0.00548 0.00418 1.73876 D99 1.79474 -0.00007 0.00000 0.04638 0.04562 1.84036 D100 -1.09933 0.00024 0.00000 0.03633 0.03579 -1.06354 D101 0.22277 0.00015 0.00000 -0.02807 -0.02818 0.19460 D102 -0.08789 -0.00036 0.00000 -0.00634 -0.00637 -0.09427 D103 0.14481 0.00018 0.00000 -0.01790 -0.01769 0.12712 D104 -1.92741 0.00012 0.00000 -0.02994 -0.02994 -1.95735 D105 -2.23808 -0.00038 0.00000 -0.00821 -0.00813 -2.24621 D106 -2.00538 0.00016 0.00000 -0.01977 -0.01945 -2.02482 D107 2.23208 0.00016 0.00000 -0.02294 -0.02293 2.20915 D108 1.92141 -0.00035 0.00000 -0.00121 -0.00112 1.92029 D109 2.15411 0.00019 0.00000 -0.01276 -0.01244 2.14168 D110 -0.05914 0.00003 0.00000 -0.08484 -0.08369 -0.14283 D111 0.30490 0.00020 0.00000 -0.09041 -0.08991 0.21499 D112 -0.04124 0.00004 0.00000 -0.06846 -0.06796 -0.10920 D113 2.08897 -0.00008 0.00000 -0.08643 -0.08595 2.00301 D114 2.45300 0.00009 0.00000 -0.09200 -0.09217 2.36083 D115 2.10686 -0.00007 0.00000 -0.07006 -0.07022 2.03664 D116 -2.06953 -0.00025 0.00000 -0.08475 -0.08402 -2.15355 D117 -1.70549 -0.00008 0.00000 -0.09032 -0.09024 -1.79573 D118 -2.05164 -0.00024 0.00000 -0.06838 -0.06829 -2.11992 Item Value Threshold Converged? Maximum Force 0.002912 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.284698 0.001800 NO RMS Displacement 0.056973 0.001200 NO Predicted change in Energy=-1.490406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695405 -0.682726 0.232365 2 1 0 -1.213773 -1.509950 -0.206883 3 6 0 0.684289 -0.707918 0.235322 4 1 0 1.179103 -1.549648 -0.204668 5 6 0 -1.400737 0.458721 0.584709 6 1 0 -0.983236 1.144670 1.291294 7 6 0 1.418214 0.403879 0.591927 8 1 0 1.042624 1.124359 1.285088 9 8 0 2.774197 0.496066 0.571734 10 8 0 -2.776683 0.578688 0.566577 11 6 0 1.183973 0.983672 -2.111425 12 6 0 -1.111985 0.924106 -2.132871 13 8 0 0.052801 0.408109 -2.695312 14 8 0 -2.190946 0.672689 -2.581505 15 8 0 2.279704 0.783502 -2.549211 16 6 0 0.701271 1.770311 -0.952656 17 1 0 1.305986 2.555515 -0.557548 18 6 0 -0.687240 1.745124 -0.967515 19 1 0 -1.341817 2.504420 -0.602207 20 6 0 -3.626939 -0.454415 0.011180 21 1 0 -3.465608 -0.539363 -1.046883 22 1 0 -3.457479 -1.402304 0.506395 23 1 0 -4.632753 -0.123289 0.209448 24 6 0 3.593573 -0.544762 -0.027267 25 1 0 3.415110 -1.494946 0.458007 26 1 0 3.402679 -0.606171 -1.083304 27 1 0 4.609181 -0.231833 0.147662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070488 0.000000 3 C 1.379927 2.107472 0.000000 4 H 2.111002 2.393206 1.070953 0.000000 5 C 1.387278 2.130079 2.414633 3.363367 0.000000 6 H 2.131561 3.056908 2.706991 3.764699 1.069625 7 C 2.403618 3.350850 1.379096 2.123207 2.819494 8 H 2.719288 3.775829 2.141880 3.064035 2.627474 9 O 3.680063 4.531474 2.435255 2.707781 4.175122 10 O 2.456538 2.720908 3.707211 4.557727 1.381285 11 C 3.435447 3.949002 2.935708 3.170719 3.771663 12 C 2.889600 3.105547 3.390936 3.884136 2.772219 13 O 3.212635 3.387542 3.198892 3.362243 3.588017 14 O 3.462897 3.370105 4.255299 4.684588 3.270339 15 O 4.328772 4.790700 3.538829 3.485943 4.844851 16 C 3.061432 3.870876 2.748308 3.436559 2.915853 17 H 3.887896 4.795848 3.415428 4.122256 3.609384 18 C 2.708179 3.383978 3.057012 3.862731 2.138530 19 H 3.357418 4.035820 3.889174 4.790464 2.365825 20 C 2.948718 2.642929 4.324487 4.933980 2.473606 21 H 3.054678 2.591988 4.346736 4.827354 2.814597 22 H 2.867392 2.356814 4.208313 4.693102 2.774839 23 H 3.976959 3.712894 5.349149 5.998637 3.305371 24 C 4.299044 4.906570 2.925663 2.621247 5.130753 25 H 4.196063 4.676415 2.850681 2.332779 5.198581 26 H 4.304781 4.785035 3.023040 2.570300 5.195101 27 H 5.324388 5.972108 3.954632 3.691369 6.065228 6 7 8 9 10 6 H 0.000000 7 C 2.608610 0.000000 8 H 2.025971 1.068003 0.000000 9 O 3.880304 1.359264 1.975341 0.000000 10 O 2.015441 4.198614 3.924426 5.551498 0.000000 11 C 4.037476 2.774732 3.402364 3.156884 4.798177 12 C 3.433676 3.754606 4.045354 4.754001 3.190227 13 O 4.184366 3.559537 4.163694 4.252919 4.321458 14 O 4.084103 4.813415 5.060684 5.884451 3.203489 15 O 5.052395 3.279181 4.043316 3.172924 5.942822 16 C 2.874770 2.183318 2.353992 2.871322 3.977964 17 H 3.263317 2.442013 2.347952 2.769883 4.673295 18 C 2.355923 2.943422 2.907233 3.988857 2.842496 19 H 2.358569 3.668241 3.339463 4.727916 2.670831 20 C 3.344388 5.150486 5.091188 6.495551 1.448691 21 H 3.803316 5.237091 5.341369 6.528952 2.080363 22 H 3.636623 5.200192 5.219322 6.514743 2.095575 23 H 4.012117 6.085917 5.909613 7.441624 2.016261 24 C 5.053708 2.452654 3.318973 1.453789 6.495764 25 H 5.196862 2.758816 3.629532 2.094715 6.530700 26 H 5.285869 2.786522 3.764821 2.085442 6.504654 27 H 5.871778 3.283865 3.981623 2.019118 7.442003 11 12 13 14 15 11 C 0.000000 12 C 2.296831 0.000000 13 O 1.397049 1.392595 0.000000 14 O 3.421661 1.195257 2.262158 0.000000 15 O 1.196809 3.420039 2.263042 4.472140 0.000000 16 C 1.481401 2.323116 2.304985 3.496118 2.452393 17 H 2.213620 3.315075 3.279003 4.457575 2.838112 18 C 2.321590 1.487459 2.306632 2.452797 3.497033 19 H 3.312104 2.212046 3.274228 2.827346 4.457331 20 C 5.451461 3.580819 4.648606 3.170876 6.555644 21 H 5.007144 2.976685 3.999278 2.334287 6.084043 22 H 5.838574 4.228386 5.084348 3.929991 6.857824 23 H 6.359726 4.356523 5.538450 3.792811 7.497635 24 C 3.533553 5.360357 4.534699 6.439486 3.138589 25 H 4.209928 5.749700 4.986999 6.735364 3.940030 26 H 2.916726 4.881141 3.853442 5.930324 2.311093 27 H 4.279366 6.266480 5.408569 7.382969 3.705468 16 17 18 19 20 16 C 0.000000 17 H 1.066929 0.000000 18 C 1.388819 2.190378 0.000000 19 H 2.199077 2.648672 1.066982 0.000000 20 C 4.961027 5.806624 3.799690 3.788501 0.000000 21 H 4.765119 5.708401 3.597848 3.738027 1.073658 22 H 5.430425 6.283861 4.444428 4.579031 1.082796 23 H 5.778236 6.559946 4.521424 4.288811 1.077319 24 C 3.818549 3.889212 4.944998 5.829763 7.221180 25 H 4.474013 4.678246 5.418435 6.304548 7.132517 26 H 3.600325 3.829988 4.719051 5.693635 7.115930 27 H 4.526703 4.379238 5.762296 6.592705 8.240257 21 22 23 24 25 21 H 0.000000 22 H 1.776909 0.000000 23 H 1.764571 1.762193 0.000000 24 C 7.132439 7.123027 8.240516 0.000000 25 H 7.107891 6.873383 8.167699 1.081753 0.000000 26 H 6.868709 7.086801 8.153070 1.074907 1.779245 27 H 8.168460 8.159025 9.242777 1.077025 1.765665 26 27 26 H 0.000000 27 H 1.763817 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.712408 1.255520 -0.729279 2 1 0 1.223709 1.109792 -1.658407 3 6 0 -0.667276 1.277388 -0.743241 4 1 0 -1.169161 1.143651 -1.679812 5 6 0 1.425013 1.205985 0.459956 6 1 0 1.016616 1.649898 1.343274 7 6 0 -1.393916 1.252889 0.428638 8 1 0 -1.009270 1.666549 1.335039 9 8 0 -2.749702 1.213989 0.517691 10 8 0 2.801134 1.138550 0.558402 11 6 0 -1.183301 -1.492111 0.082577 12 6 0 1.112130 -1.510615 0.004555 13 8 0 -0.059723 -1.862192 -0.660632 14 8 0 2.185909 -1.859569 -0.387707 15 8 0 -2.283822 -1.830768 -0.243790 16 6 0 -0.686903 -0.661601 1.204357 17 1 0 -1.285111 -0.543001 2.079809 18 6 0 0.701309 -0.678150 1.166778 19 1 0 1.361955 -0.588956 1.999870 20 6 0 3.642489 0.948523 -0.605520 21 1 0 3.470841 -0.020961 -1.033747 22 1 0 3.474437 1.730075 -1.335851 23 1 0 4.651283 1.018575 -0.233976 24 6 0 -3.578333 0.998378 -0.657206 25 1 0 -3.398582 1.768588 -1.395214 26 1 0 -3.397674 0.020292 -1.064802 27 1 0 -4.591143 1.068175 -0.297583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0266564 0.4930597 0.3862015 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1070.4034895844 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630021013 A.U. after 15 cycles Convg = 0.6692D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001104314 0.001270378 0.000747587 2 1 -0.000808028 -0.000078997 0.000294508 3 6 -0.003692236 -0.000019089 -0.001471109 4 1 -0.000124434 0.000082278 0.000646460 5 6 -0.008685127 -0.004631899 -0.003498605 6 1 -0.002180844 0.000310368 -0.000473119 7 6 0.003359250 0.004679721 0.000928571 8 1 -0.003138808 -0.001581111 0.000291497 9 8 0.004845752 -0.002558367 -0.000510127 10 8 0.011674973 0.002127134 0.003835157 11 6 0.001052170 -0.001426146 0.000021447 12 6 0.000716381 -0.000013434 0.000512766 13 8 -0.000281506 0.001714728 0.002416101 14 8 0.001951727 0.000719451 0.000797201 15 8 -0.003804404 0.001675949 0.001741663 16 6 -0.000994220 0.000310434 -0.003630911 17 1 0.001139384 -0.001278933 0.000455228 18 6 -0.001140094 -0.002182071 -0.001394312 19 1 0.000187783 0.000543512 -0.000285517 20 6 0.000310089 -0.000806871 0.000171103 21 1 -0.000144325 -0.000689966 -0.001578471 22 1 0.000244559 0.000332726 0.000217224 23 1 0.000077788 0.000389547 -0.000445636 24 6 0.000184696 0.001920721 0.000187507 25 1 0.000262571 -0.000042768 0.000395234 26 1 0.000178411 -0.000673531 -0.000178892 27 1 -0.000087195 -0.000093763 -0.000192555 ------------------------------------------------------------------- Cartesian Forces: Max 0.011674973 RMS 0.002329790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010107634 RMS 0.001067355 Search for a saddle point. Step number 35 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05387 -0.00441 0.00134 0.00265 0.00638 Eigenvalues --- 0.00844 0.00969 0.01170 0.01309 0.01600 Eigenvalues --- 0.01814 0.01936 0.01993 0.02037 0.02276 Eigenvalues --- 0.02564 0.02598 0.03241 0.03433 0.03624 Eigenvalues --- 0.03717 0.03990 0.04072 0.04388 0.04566 Eigenvalues --- 0.04780 0.04858 0.04892 0.04969 0.05451 Eigenvalues --- 0.05587 0.05830 0.06924 0.08176 0.09005 Eigenvalues --- 0.09156 0.10280 0.10699 0.11219 0.11383 Eigenvalues --- 0.12143 0.12545 0.13686 0.14154 0.14425 Eigenvalues --- 0.15272 0.16035 0.16442 0.16791 0.17380 Eigenvalues --- 0.20385 0.23524 0.24545 0.29957 0.31017 Eigenvalues --- 0.32786 0.33587 0.36338 0.36407 0.38926 Eigenvalues --- 0.40029 0.40087 0.40156 0.40319 0.40548 Eigenvalues --- 0.40639 0.40773 0.40935 0.41156 0.41648 Eigenvalues --- 0.44847 0.50009 0.54133 0.65301 0.77830 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.57279 0.50472 -0.16748 0.16618 0.12821 D18 D11 D79 D8 D82 1 -0.12682 -0.12231 -0.11854 0.11787 0.11253 RFO step: Lambda0=6.345953308D-07 Lambda=-4.77901215D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.04760626 RMS(Int)= 0.00239668 Iteration 2 RMS(Cart)= 0.00244603 RMS(Int)= 0.00114755 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00114754 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02293 0.00033 0.00000 0.00179 0.00179 2.02472 R2 2.60768 0.00054 0.00000 0.00112 0.00193 2.60962 R3 2.62157 -0.00276 0.00000 -0.00899 -0.00892 2.61265 R4 2.02381 -0.00039 0.00000 0.00006 0.00006 2.02387 R5 2.60611 0.00330 0.00000 0.00557 0.00634 2.61245 R6 2.02130 -0.00096 0.00000 -0.00214 -0.00214 2.01916 R7 2.61025 -0.01011 0.00000 -0.04680 -0.04734 2.56291 R8 4.04124 0.00087 0.00000 -0.09773 -0.09880 3.94243 R9 2.01823 0.00023 0.00000 -0.00006 -0.00006 2.01817 R10 2.56864 0.00403 0.00000 0.00140 0.00218 2.57082 R11 4.12587 -0.00025 0.00000 0.09209 0.09274 4.21861 R12 2.74726 -0.00140 0.00000 -0.01888 -0.01786 2.72940 R13 2.73763 0.00172 0.00000 0.01320 0.01443 2.75206 R14 2.64004 -0.00188 0.00000 -0.00010 -0.00001 2.64003 R15 2.26164 -0.00368 0.00000 -0.01825 -0.01478 2.24687 R16 2.79944 -0.00261 0.00000 -0.03568 -0.03362 2.76582 R17 5.51181 0.00043 0.00000 -0.04369 -0.04468 5.46714 R18 2.63162 -0.00213 0.00000 -0.01889 -0.01877 2.61285 R19 2.25871 -0.00168 0.00000 -0.00447 -0.00402 2.25469 R20 2.81089 -0.00259 0.00000 -0.00103 -0.00099 2.80990 R21 5.62512 -0.00058 0.00000 0.08176 0.08171 5.70683 R22 4.41116 0.00027 0.00000 0.07704 0.07748 4.48864 R23 4.36733 0.00012 0.00000 -0.02333 -0.02059 4.34674 R24 2.01620 -0.00013 0.00000 -0.00349 -0.00349 2.01271 R25 2.62449 -0.00009 0.00000 -0.00215 -0.00312 2.62137 R26 6.80363 0.00007 0.00000 0.07127 0.06736 6.87098 R27 2.01630 0.00017 0.00000 0.00302 0.00302 2.01932 R28 6.79895 -0.00157 0.00000 0.01246 0.01138 6.81033 R29 2.02892 0.00061 0.00000 0.00937 0.01101 2.03993 R30 2.04619 -0.00015 0.00000 -0.00184 -0.00184 2.04435 R31 2.03584 -0.00003 0.00000 -0.00045 -0.00045 2.03538 R32 2.04422 0.00017 0.00000 0.00305 0.00305 2.04727 R33 2.03128 0.00037 0.00000 0.00061 0.00081 2.03209 R34 2.03528 -0.00014 0.00000 -0.00077 -0.00077 2.03451 A1 2.06114 0.00071 0.00000 0.00378 0.00362 2.06475 A2 2.08729 -0.00067 0.00000 -0.01048 -0.01039 2.07690 A3 2.12095 -0.00003 0.00000 0.00242 0.00198 2.12293 A4 2.06624 -0.00057 0.00000 -0.00700 -0.00760 2.05864 A5 2.11522 0.00120 0.00000 0.01967 0.02020 2.13542 A6 2.08746 -0.00056 0.00000 -0.00759 -0.00808 2.07938 A7 2.09092 0.00074 0.00000 0.00870 0.00817 2.09909 A8 2.18290 0.00085 0.00000 0.01485 0.01471 2.19761 A9 1.71223 -0.00024 0.00000 0.00864 0.00813 1.72036 A10 1.91962 -0.00167 0.00000 -0.01797 -0.01676 1.90286 A11 1.53428 -0.00045 0.00000 0.02291 0.02307 1.55735 A12 1.84479 0.00075 0.00000 -0.04343 -0.04459 1.80019 A13 2.12295 -0.00189 0.00000 -0.03368 -0.03510 2.08785 A14 2.19165 0.00070 0.00000 0.00451 0.00512 2.19677 A15 1.71819 -0.00127 0.00000 -0.04806 -0.04862 1.66957 A16 1.89095 0.00129 0.00000 0.04381 0.04416 1.93511 A17 1.49219 0.00067 0.00000 -0.02107 -0.02221 1.46998 A18 1.84900 0.00032 0.00000 0.03552 0.03473 1.88373 A19 2.11744 0.00047 0.00000 0.00486 0.00545 2.12288 A20 2.12673 -0.00031 0.00000 -0.01620 -0.01735 2.10939 A21 2.11708 0.00089 0.00000 0.00275 0.00281 2.11989 A22 1.85653 -0.00027 0.00000 -0.00391 -0.00451 1.85202 A23 2.13966 0.00015 0.00000 -0.08484 -0.08446 2.05520 A24 2.30941 -0.00062 0.00000 0.00116 0.00169 2.31110 A25 2.12410 0.00002 0.00000 0.00614 0.00601 2.13010 A26 1.85678 -0.00008 0.00000 0.00315 0.00368 1.86046 A27 2.24788 -0.00022 0.00000 0.03388 0.03306 2.28093 A28 2.30223 0.00007 0.00000 -0.00927 -0.00968 2.29255 A29 1.93455 0.00061 0.00000 0.00278 0.00255 1.93710 A30 1.68509 0.00006 0.00000 -0.04391 -0.04540 1.63969 A31 1.58329 -0.00049 0.00000 -0.03067 -0.02947 1.55382 A32 1.90130 -0.00002 0.00000 0.00579 0.00521 1.90651 A33 0.88431 0.00026 0.00000 -0.03049 -0.02966 0.85466 A34 2.08954 -0.00038 0.00000 0.00161 -0.00013 2.08940 A35 1.88365 -0.00002 0.00000 0.01461 0.01495 1.89860 A36 2.19440 0.00061 0.00000 0.01740 0.01662 2.21102 A37 1.64481 -0.00072 0.00000 0.02927 0.02827 1.67309 A38 2.40060 0.00012 0.00000 -0.05821 -0.05739 2.34321 A39 1.71264 -0.00056 0.00000 0.01066 0.00976 1.72240 A40 1.91422 0.00091 0.00000 0.00553 0.00570 1.91992 A41 1.54567 -0.00010 0.00000 0.02947 0.02998 1.57565 A42 0.89748 -0.00093 0.00000 -0.00813 -0.00910 0.88837 A43 1.87956 -0.00024 0.00000 -0.01390 -0.01407 1.86549 A44 2.07813 0.00040 0.00000 0.00317 0.00237 2.08049 A45 2.21028 -0.00028 0.00000 -0.01239 -0.01253 2.19775 A46 2.47157 -0.00015 0.00000 0.00952 0.00932 2.48090 A47 1.55645 0.00045 0.00000 0.00847 0.00846 1.56491 A48 1.92415 0.00046 0.00000 0.00743 0.00704 1.93119 A49 1.93595 -0.00074 0.00000 -0.01044 -0.00951 1.92644 A50 1.83197 0.00023 0.00000 0.00404 0.00340 1.83537 A51 1.93684 0.00023 0.00000 -0.00192 -0.00308 1.93377 A52 1.92407 -0.00047 0.00000 -0.00533 -0.00397 1.92010 A53 1.90817 0.00028 0.00000 0.00648 0.00645 1.91462 A54 2.02578 -0.00130 0.00000 -0.05006 -0.05107 1.97471 A55 0.74236 -0.00060 0.00000 -0.00320 -0.00306 0.73930 A56 2.33069 -0.00141 0.00000 -0.06480 -0.06537 2.26532 A57 1.61487 -0.00095 0.00000 -0.05516 -0.05550 1.55937 A58 1.92948 0.00020 0.00000 -0.00098 0.00036 1.92984 A59 1.92368 -0.00044 0.00000 -0.00747 -0.01014 1.91353 A60 1.83023 0.00006 0.00000 -0.00369 -0.00330 1.82693 A61 1.94040 0.00008 0.00000 0.00976 0.00996 1.95036 A62 1.91550 -0.00017 0.00000 0.00405 0.00378 1.91929 A63 1.92158 0.00028 0.00000 -0.00249 -0.00155 1.92003 A64 2.03785 0.00033 0.00000 0.01451 0.01440 2.05225 A65 0.73999 -0.00148 0.00000 -0.02470 -0.02293 0.71706 A66 2.31189 -0.00067 0.00000 -0.03866 -0.04214 2.26975 A67 1.63072 0.00080 0.00000 0.02837 0.03037 1.66109 D1 0.00471 -0.00019 0.00000 0.01964 0.01944 0.02415 D2 2.96483 0.00022 0.00000 0.05079 0.04988 3.01471 D3 -2.95831 -0.00013 0.00000 0.04819 0.04901 -2.90931 D4 0.00181 0.00028 0.00000 0.07933 0.07945 0.08126 D5 2.79699 -0.00025 0.00000 -0.01970 -0.01938 2.77762 D6 0.14327 0.00042 0.00000 -0.02917 -0.03101 0.11226 D7 -1.87634 -0.00079 0.00000 0.01341 0.01383 -1.86251 D8 -0.52579 -0.00017 0.00000 -0.04721 -0.04773 -0.57352 D9 3.10367 0.00049 0.00000 -0.05668 -0.05937 3.04430 D10 1.08406 -0.00072 0.00000 -0.01410 -0.01453 1.06954 D11 0.51399 -0.00046 0.00000 -0.07498 -0.07360 0.44039 D12 -3.08982 0.00013 0.00000 -0.02330 -0.02191 -3.11173 D13 -1.05503 -0.00019 0.00000 -0.01547 -0.01535 -1.07038 D14 -2.81125 -0.00005 0.00000 -0.04335 -0.04272 -2.85396 D15 -0.13187 0.00054 0.00000 0.00832 0.00897 -0.12290 D16 1.90292 0.00023 0.00000 0.01615 0.01554 1.91846 D17 -0.13393 -0.00015 0.00000 0.11406 0.11526 -0.01867 D18 -2.82790 -0.00005 0.00000 0.09996 0.09978 -2.72812 D19 1.82259 0.00068 0.00000 0.09665 0.09572 1.91831 D20 1.00201 -0.00032 0.00000 -0.05249 -0.05222 0.94979 D21 -0.95541 -0.00008 0.00000 -0.04355 -0.04278 -0.99818 D22 3.08185 0.00004 0.00000 -0.04433 -0.04421 3.03764 D23 1.50936 -0.00064 0.00000 -0.03188 -0.03098 1.47838 D24 3.09309 0.00035 0.00000 -0.04008 -0.03992 3.05317 D25 1.13567 0.00059 0.00000 -0.03113 -0.03047 1.10520 D26 -1.11026 0.00071 0.00000 -0.03192 -0.03191 -1.14216 D27 -2.68274 0.00003 0.00000 -0.01946 -0.01868 -2.70142 D28 -1.26706 -0.00148 0.00000 -0.05502 -0.05411 -1.32116 D29 3.05871 -0.00123 0.00000 -0.04608 -0.04466 3.01405 D30 0.81278 -0.00111 0.00000 -0.04686 -0.04609 0.76669 D31 -0.75971 -0.00179 0.00000 -0.03441 -0.03287 -0.79257 D32 0.15828 -0.00022 0.00000 -0.01759 -0.01770 0.14058 D33 2.88836 -0.00039 0.00000 0.01228 0.01341 2.90177 D34 -1.81537 0.00081 0.00000 0.01376 0.01492 -1.80045 D35 -1.06782 -0.00096 0.00000 -0.05136 -0.05061 -1.11843 D36 3.12037 -0.00052 0.00000 -0.04515 -0.04511 3.07526 D37 0.87865 -0.00096 0.00000 -0.05214 -0.05170 0.82695 D38 -1.50654 -0.00105 0.00000 0.01968 0.02014 -1.48640 D39 3.09746 0.00086 0.00000 -0.01474 -0.01473 3.08273 D40 1.00247 0.00130 0.00000 -0.00853 -0.00923 0.99324 D41 -1.23925 0.00086 0.00000 -0.01553 -0.01582 -1.25507 D42 2.65874 0.00077 0.00000 0.05630 0.05602 2.71476 D43 1.21587 -0.00067 0.00000 -0.05484 -0.05477 1.16110 D44 -0.87912 -0.00022 0.00000 -0.04862 -0.04927 -0.92839 D45 -3.12085 -0.00067 0.00000 -0.05562 -0.05585 3.10649 D46 0.77715 -0.00076 0.00000 0.01621 0.01598 0.79314 D47 -1.02783 -0.00084 0.00000 -0.07972 -0.08013 -1.10796 D48 1.12438 -0.00091 0.00000 -0.07316 -0.07425 1.05013 D49 -3.09119 -0.00077 0.00000 -0.08191 -0.08290 3.10909 D50 -1.14903 -0.00001 0.00000 -0.01666 -0.01371 -1.16275 D51 1.00344 0.00009 0.00000 -0.02115 -0.01932 0.98412 D52 3.06238 0.00018 0.00000 -0.01643 -0.01456 3.04782 D53 -3.00078 0.00024 0.00000 -0.01421 -0.01537 -3.01615 D54 0.15811 -0.00001 0.00000 -0.01449 -0.01492 0.14319 D55 2.26574 0.00068 0.00000 0.00544 0.00467 2.27041 D56 1.85970 0.00016 0.00000 -0.00134 -0.00219 1.85751 D57 -2.77259 -0.00043 0.00000 -0.06229 -0.06250 -2.83509 D58 -0.10138 0.00016 0.00000 0.00607 0.00664 -0.09474 D59 -1.26190 -0.00016 0.00000 -0.00167 -0.00167 -1.26357 D60 0.38900 -0.00075 0.00000 -0.06263 -0.06198 0.32702 D61 3.06021 -0.00015 0.00000 0.00574 0.00716 3.06737 D62 -2.03291 -0.00048 0.00000 -0.10019 -0.10088 -2.13379 D63 3.00275 -0.00024 0.00000 0.01564 0.01615 3.01891 D64 -0.15098 -0.00010 0.00000 0.01676 0.01675 -0.13423 D65 -2.26743 -0.00015 0.00000 0.02657 0.02704 -2.24039 D66 -1.90267 -0.00056 0.00000 -0.01890 -0.01814 -1.92081 D67 0.08243 0.00013 0.00000 -0.01260 -0.01218 0.07025 D68 2.75935 -0.00021 0.00000 -0.05954 -0.05892 2.70043 D69 1.22504 -0.00040 0.00000 -0.01745 -0.01729 1.20775 D70 -3.07305 0.00029 0.00000 -0.01115 -0.01133 -3.08438 D71 -0.39613 -0.00004 0.00000 -0.05809 -0.05807 -0.45420 D72 1.97865 -0.00045 0.00000 0.06098 0.05952 2.03816 D73 0.04679 -0.00058 0.00000 0.05386 0.05400 0.10079 D74 -1.79911 -0.00022 0.00000 0.04566 0.04692 -1.75219 D75 1.85244 -0.00009 0.00000 0.09189 0.09265 1.94509 D76 -0.86151 -0.00028 0.00000 0.06539 0.06703 -0.79447 D77 1.85758 -0.00052 0.00000 0.01269 0.01095 1.86852 D78 0.01168 -0.00016 0.00000 0.00449 0.00386 0.01555 D79 -2.61995 -0.00004 0.00000 0.05072 0.04960 -2.57036 D80 0.94929 -0.00022 0.00000 0.02422 0.02398 0.97327 D81 -1.79022 -0.00023 0.00000 0.08080 0.08043 -1.70979 D82 2.64707 0.00012 0.00000 0.07260 0.07335 2.72042 D83 0.01543 0.00025 0.00000 0.11884 0.11908 0.13452 D84 -2.69851 0.00007 0.00000 0.09234 0.09347 -2.60505 D85 0.95177 -0.00026 0.00000 0.03796 0.03724 0.98901 D86 -0.89412 0.00010 0.00000 0.02976 0.03015 -0.86397 D87 2.75743 0.00023 0.00000 0.07599 0.07589 2.83331 D88 0.04348 0.00004 0.00000 0.04949 0.05027 0.09375 D89 3.00316 0.00003 0.00000 0.11054 0.11266 3.11583 D90 -0.49442 -0.00037 0.00000 -0.02711 -0.02789 -0.52231 D91 -1.75381 0.00001 0.00000 0.04326 0.04505 -1.70875 D92 1.03180 -0.00038 0.00000 -0.09439 -0.09550 0.93630 D93 1.71003 -0.00013 0.00000 0.07368 0.07550 1.78553 D94 -1.78755 -0.00053 0.00000 -0.06398 -0.06505 -1.85261 D95 -2.89273 -0.00048 0.00000 0.02645 0.02675 -2.86598 D96 0.48656 -0.00086 0.00000 0.06274 0.06375 0.55031 D97 -1.64053 0.00008 0.00000 0.01284 0.01186 -1.62866 D98 1.73876 -0.00030 0.00000 0.04914 0.04886 1.78763 D99 1.84036 0.00000 0.00000 -0.00447 -0.00499 1.83536 D100 -1.06354 -0.00037 0.00000 0.03182 0.03201 -1.03153 D101 0.19460 -0.00069 0.00000 -0.05168 -0.05091 0.14369 D102 -0.09427 0.00000 0.00000 -0.04698 -0.04619 -0.14046 D103 0.12712 -0.00080 0.00000 -0.02790 -0.02742 0.09971 D104 -1.95735 -0.00023 0.00000 -0.04224 -0.04157 -1.99892 D105 -2.24621 0.00046 0.00000 -0.03754 -0.03685 -2.28307 D106 -2.02482 -0.00033 0.00000 -0.01846 -0.01808 -2.04290 D107 2.20915 -0.00042 0.00000 -0.04554 -0.04499 2.16416 D108 1.92029 0.00028 0.00000 -0.04084 -0.04027 1.88001 D109 2.14168 -0.00052 0.00000 -0.02177 -0.02150 2.12018 D110 -0.14283 0.00009 0.00000 0.07949 0.08124 -0.06159 D111 0.21499 -0.00042 0.00000 0.13810 0.13347 0.34847 D112 -0.10920 -0.00003 0.00000 0.03467 0.03634 -0.07286 D113 2.00301 0.00008 0.00000 0.07975 0.08141 2.08442 D114 2.36083 -0.00042 0.00000 0.13836 0.13364 2.49447 D115 2.03664 -0.00003 0.00000 0.03493 0.03651 2.07315 D116 -2.15355 0.00011 0.00000 0.08972 0.09190 -2.06165 D117 -1.79573 -0.00040 0.00000 0.14833 0.14413 -1.65160 D118 -2.11992 0.00000 0.00000 0.04490 0.04700 -2.07292 Item Value Threshold Converged? Maximum Force 0.010108 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.219297 0.001800 NO RMS Displacement 0.047847 0.001200 NO Predicted change in Energy=-2.315207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708582 -0.663774 0.215627 2 1 0 -1.239093 -1.484967 -0.222746 3 6 0 0.671961 -0.690746 0.195675 4 1 0 1.150989 -1.522998 -0.278560 5 6 0 -1.406695 0.480040 0.555908 6 1 0 -1.005387 1.162501 1.273456 7 6 0 1.438818 0.385314 0.602112 8 1 0 1.035518 1.088240 1.297670 9 8 0 2.797605 0.448698 0.581646 10 8 0 -2.752857 0.636007 0.502086 11 6 0 1.203121 1.038875 -2.061136 12 6 0 -1.080400 0.873580 -2.134633 13 8 0 0.110026 0.417255 -2.669799 14 8 0 -2.138864 0.566962 -2.592018 15 8 0 2.310665 0.879677 -2.463256 16 6 0 0.661417 1.803422 -0.936782 17 1 0 1.245392 2.576044 -0.493580 18 6 0 -0.723235 1.727065 -0.970600 19 1 0 -1.401091 2.491249 -0.656917 20 6 0 -3.611782 -0.443189 0.034678 21 1 0 -3.442448 -0.637663 -1.013556 22 1 0 -3.447894 -1.336504 0.622442 23 1 0 -4.617433 -0.088421 0.186021 24 6 0 3.594589 -0.580297 -0.044533 25 1 0 3.460283 -1.527744 0.463394 26 1 0 3.342319 -0.648164 -1.087651 27 1 0 4.611166 -0.243957 0.067503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071434 0.000000 3 C 1.380951 2.111396 0.000000 4 H 2.107247 2.391036 1.070985 0.000000 5 C 1.382556 2.120294 2.412741 3.354138 0.000000 6 H 2.131285 3.049971 2.722064 3.777647 1.068492 7 C 2.421009 3.368909 1.382449 2.121340 2.847463 8 H 2.698566 3.755918 2.123996 3.052278 2.623837 9 O 3.696608 4.547641 2.442472 2.709037 4.204495 10 O 2.439374 2.704699 3.685586 4.528876 1.356236 11 C 3.425971 3.964072 2.892562 3.121456 3.737961 12 C 2.832918 3.040269 3.308810 3.763999 2.738677 13 O 3.188170 3.380331 3.123200 3.250571 3.565048 14 O 3.382793 3.260897 4.153770 4.532456 3.233121 15 O 4.321401 4.817905 3.495925 3.448274 4.805603 16 C 3.048278 3.864620 2.739242 3.426077 2.873421 17 H 3.849339 4.768419 3.387597 4.105763 3.539522 18 C 2.668981 3.338045 3.025323 3.815041 2.086244 19 H 3.345904 4.003129 3.892243 4.771838 2.348604 20 C 2.917185 2.604078 4.293910 4.893679 2.446721 21 H 2.997598 2.489594 4.288755 4.735367 2.802993 22 H 2.849894 2.369639 4.191938 4.690022 2.733269 23 H 3.951078 3.678398 5.323587 5.962259 3.281586 24 C 4.311836 4.920840 2.934561 2.629569 5.147589 25 H 4.264654 4.749395 2.923522 2.425564 5.265665 26 H 4.255418 4.736838 2.963030 2.494372 5.150462 27 H 5.338343 5.987477 3.966533 3.705204 6.080901 6 7 8 9 10 6 H 0.000000 7 C 2.651200 0.000000 8 H 2.042399 1.067969 0.000000 9 O 3.930759 1.360419 2.006653 0.000000 10 O 1.981377 4.200356 3.897339 5.554191 0.000000 11 C 4.001537 2.752378 3.363348 3.142449 4.730980 12 C 3.421136 3.751617 4.037808 4.753695 3.131427 13 O 4.165188 3.531587 4.128870 4.218526 4.278411 14 O 4.072018 4.799508 5.047585 5.869827 3.155191 15 O 5.003919 3.225057 3.976691 3.113565 5.872978 16 C 2.841508 2.232393 2.375756 2.950289 3.884645 17 H 3.191634 2.457082 2.337987 2.844482 4.554238 18 C 2.331122 2.991353 2.940469 4.054628 2.734698 19 H 2.376656 3.753025 3.424311 4.830642 2.571474 20 C 3.302439 5.149462 5.053496 6.494219 1.456326 21 H 3.796087 5.242482 5.326602 6.531700 2.096411 22 H 3.554530 5.181219 5.141625 6.495758 2.094843 23 H 3.974191 6.088984 5.880149 7.444985 2.025176 24 C 5.092565 2.449061 3.336820 1.444338 6.486004 25 H 5.275968 2.786639 3.663179 2.087929 6.579242 26 H 5.268385 2.747124 3.745156 2.070356 6.428649 27 H 5.914230 3.278045 4.009155 2.008262 7.429134 11 12 13 14 15 11 C 0.000000 12 C 2.290675 0.000000 13 O 1.397046 1.382660 0.000000 14 O 3.416637 1.193132 2.255210 0.000000 15 O 1.188990 3.406956 2.258164 4.462362 0.000000 16 C 1.463607 2.309411 2.286664 3.479973 2.429701 17 H 2.195884 3.316737 3.268846 4.460162 2.809287 18 C 2.318129 1.486935 2.301565 2.445167 3.485776 19 H 3.295928 2.214348 3.261382 2.826978 4.431383 20 C 5.456395 3.584367 4.680429 3.176386 6.562395 21 H 5.048714 3.019924 4.059072 2.375288 6.123908 22 H 5.871624 4.253348 5.154932 3.958472 6.898840 23 H 6.340297 4.338373 5.546195 3.780256 7.480269 24 C 3.522431 5.323325 4.475411 6.377960 3.103257 25 H 4.249184 5.756205 4.982383 6.713702 3.960123 26 H 2.893084 4.792944 3.753135 5.812316 2.300195 27 H 4.218001 6.204209 5.309452 7.300243 3.599945 16 17 18 19 20 16 C 0.000000 17 H 1.065082 0.000000 18 C 1.387168 2.196316 0.000000 19 H 2.192115 2.652874 1.068580 0.000000 20 C 4.924554 5.743428 3.750239 3.738500 0.000000 21 H 4.775615 5.707374 3.603873 3.752921 1.079486 22 H 5.401552 6.211318 4.398524 4.525247 1.081822 23 H 5.718917 6.475642 4.449555 4.208337 1.077078 24 C 3.883519 3.960158 4.982481 5.896289 7.208111 25 H 4.570647 4.760527 5.491078 6.406275 7.167578 26 H 3.635969 3.891727 4.710004 5.704505 7.047067 27 H 4.560797 4.426698 5.780866 6.644800 8.225427 21 22 23 24 25 21 H 0.000000 22 H 1.779016 0.000000 23 H 1.766703 1.765218 0.000000 24 C 7.103674 7.114301 8.229969 0.000000 25 H 7.114866 6.912654 8.209634 1.083367 0.000000 26 H 6.785179 7.035995 8.080421 1.075334 1.786986 27 H 8.135379 8.151691 9.230670 1.076618 1.769003 26 27 26 H 0.000000 27 H 1.762878 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.734303 1.238748 -0.709545 2 1 0 1.258699 1.100194 -1.633548 3 6 0 -0.646436 1.236999 -0.733694 4 1 0 -1.131847 1.074217 -1.674378 5 6 0 1.438897 1.169031 0.477952 6 1 0 1.045269 1.616454 1.364826 7 6 0 -1.406512 1.260835 0.420811 8 1 0 -0.995650 1.676031 1.314882 9 8 0 -2.765183 1.227983 0.481417 10 8 0 2.785165 1.057999 0.598831 11 6 0 -1.188127 -1.468037 0.135943 12 6 0 1.094200 -1.494551 -0.057644 13 8 0 -0.101720 -1.837472 -0.660911 14 8 0 2.148192 -1.827696 -0.506730 15 8 0 -2.299148 -1.786471 -0.143213 16 6 0 -0.635495 -0.670801 1.231917 17 1 0 -1.213487 -0.511002 2.112138 18 6 0 0.748595 -0.684817 1.140631 19 1 0 1.431409 -0.651336 1.961915 20 6 0 3.636848 0.977300 -0.579732 21 1 0 3.459128 0.057188 -1.115546 22 1 0 3.474163 1.832992 -1.221343 23 1 0 4.644819 0.994257 -0.200518 24 6 0 -3.570347 0.990398 -0.693903 25 1 0 -3.435624 1.787493 -1.415133 26 1 0 -3.325995 0.029951 -1.111248 27 1 0 -4.584889 0.988188 -0.333619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0481978 0.4935885 0.3903138 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1075.3648338084 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.628908849 A.U. after 14 cycles Convg = 0.4937D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001577038 -0.001740122 -0.002588561 2 1 0.001110055 0.000049361 -0.000481420 3 6 0.002768911 -0.002550823 0.003714134 4 1 0.000025919 -0.000836429 0.001195373 5 6 0.007900484 0.004258742 0.001283587 6 1 0.002640235 0.000615137 -0.000037867 7 6 -0.004888858 -0.002924663 -0.001438212 8 1 0.002883190 0.000300073 0.001205190 9 8 -0.007658222 0.005568304 0.003910966 10 8 -0.015712399 -0.006972157 0.001231979 11 6 -0.009275068 -0.000176716 0.002180114 12 6 -0.001171291 0.002832482 0.000872829 13 8 0.000779703 -0.002963165 -0.001779126 14 8 -0.002744187 -0.001081589 -0.001446225 15 8 0.011350252 -0.000931691 -0.005322513 16 6 0.001111742 0.005082787 0.001924953 17 1 0.000289402 0.001334282 -0.000193629 18 6 0.004209910 0.002441431 -0.001386053 19 1 -0.000110491 -0.001922577 0.001007996 20 6 0.000745530 0.002339400 -0.002366410 21 1 0.000148901 0.001188280 0.002317407 22 1 -0.000176113 -0.000089514 0.000504102 23 1 0.000296102 0.000436647 -0.000090111 24 6 0.001518524 -0.001222250 -0.002879195 25 1 -0.000027217 0.000636957 -0.000936743 26 1 0.001959149 -0.002791541 -0.000002565 27 1 0.000448798 -0.000880647 -0.000400000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015712399 RMS 0.003460838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011568646 RMS 0.001576399 Search for a saddle point. Step number 36 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05387 -0.00228 0.00154 0.00311 0.00661 Eigenvalues --- 0.00870 0.00961 0.01163 0.01375 0.01608 Eigenvalues --- 0.01849 0.01933 0.02011 0.02039 0.02300 Eigenvalues --- 0.02603 0.02715 0.03225 0.03436 0.03635 Eigenvalues --- 0.03727 0.03978 0.04078 0.04510 0.04561 Eigenvalues --- 0.04785 0.04871 0.04915 0.05020 0.05456 Eigenvalues --- 0.05627 0.05844 0.06940 0.08194 0.09028 Eigenvalues --- 0.09152 0.10506 0.10750 0.11212 0.11377 Eigenvalues --- 0.12161 0.12522 0.13692 0.14253 0.14512 Eigenvalues --- 0.15204 0.16040 0.16397 0.16787 0.17452 Eigenvalues --- 0.20352 0.23664 0.24612 0.29950 0.31122 Eigenvalues --- 0.32898 0.33661 0.36221 0.36420 0.38904 Eigenvalues --- 0.40028 0.40089 0.40165 0.40315 0.40551 Eigenvalues --- 0.40638 0.40773 0.40933 0.41156 0.41628 Eigenvalues --- 0.44890 0.50189 0.54109 0.65672 0.77907 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.55981 0.51285 -0.17043 0.16359 0.13174 D11 D82 D18 D79 D8 1 -0.12950 0.12080 -0.11419 -0.11392 0.11319 RFO step: Lambda0=1.134941160D-04 Lambda=-3.41695519D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.03760938 RMS(Int)= 0.00179693 Iteration 2 RMS(Cart)= 0.00157720 RMS(Int)= 0.00077924 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00077923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02472 -0.00039 0.00000 -0.00110 -0.00110 2.02362 R2 2.60962 -0.00118 0.00000 -0.00782 -0.00760 2.60202 R3 2.61265 0.00350 0.00000 0.01774 0.01799 2.63064 R4 2.02387 0.00013 0.00000 0.00091 0.00091 2.02478 R5 2.61245 -0.00137 0.00000 -0.00099 -0.00102 2.61142 R6 2.01916 0.00136 0.00000 0.00393 0.00393 2.02309 R7 2.56291 0.01157 0.00000 0.04367 0.04380 2.60671 R8 3.94243 0.00209 0.00000 -0.05329 -0.05354 3.88889 R9 2.01817 -0.00011 0.00000 0.00019 0.00019 2.01836 R10 2.57082 -0.00351 0.00000 -0.01924 -0.01782 2.55300 R11 4.21861 0.00143 0.00000 0.06534 0.06636 4.28497 R12 2.72940 0.00606 0.00000 0.02015 0.02107 2.75047 R13 2.75206 -0.00489 0.00000 -0.01370 -0.01370 2.73836 R14 2.64003 0.00172 0.00000 0.00205 0.00191 2.64195 R15 2.24687 0.01054 0.00000 0.01949 0.02176 2.26862 R16 2.76582 0.00349 0.00000 0.01481 0.01594 2.78176 R17 5.46714 0.00087 0.00000 -0.16139 -0.16296 5.30417 R18 2.61285 0.00276 0.00000 0.00642 0.00625 2.61910 R19 2.25469 0.00251 0.00000 -0.00539 -0.00513 2.24957 R20 2.80990 0.00144 0.00000 -0.00061 -0.00042 2.80948 R21 5.70683 0.00100 0.00000 0.03727 0.03693 5.74376 R22 4.48864 -0.00041 0.00000 0.01707 0.01702 4.50566 R23 4.34674 -0.00053 0.00000 -0.06722 -0.06552 4.28121 R24 2.01271 0.00105 0.00000 0.00198 0.00198 2.01470 R25 2.62137 0.00052 0.00000 0.00565 0.00563 2.62700 R26 6.87098 0.00149 0.00000 -0.11592 -0.11817 6.75281 R27 2.01932 -0.00101 0.00000 -0.00153 -0.00153 2.01779 R28 6.81033 0.00195 0.00000 0.02915 0.02922 6.83956 R29 2.03993 -0.00098 0.00000 -0.00507 -0.00525 2.03468 R30 2.04435 0.00032 0.00000 0.00297 0.00297 2.04731 R31 2.03538 -0.00015 0.00000 -0.00005 -0.00005 2.03533 R32 2.04727 -0.00099 0.00000 -0.00244 -0.00244 2.04482 R33 2.03209 -0.00042 0.00000 -0.00017 -0.00076 2.03133 R34 2.03451 0.00011 0.00000 -0.00045 -0.00045 2.03406 A1 2.06475 -0.00064 0.00000 0.00136 0.00106 2.06581 A2 2.07690 0.00144 0.00000 0.00466 0.00430 2.08121 A3 2.12293 -0.00069 0.00000 -0.00036 -0.00017 2.12277 A4 2.05864 0.00038 0.00000 0.01269 0.01264 2.07128 A5 2.13542 -0.00125 0.00000 -0.01081 -0.01075 2.12467 A6 2.07938 0.00077 0.00000 -0.00191 -0.00189 2.07749 A7 2.09909 -0.00103 0.00000 -0.01705 -0.01735 2.08174 A8 2.19761 -0.00125 0.00000 -0.02104 -0.02154 2.17607 A9 1.72036 0.00095 0.00000 0.01175 0.01134 1.73170 A10 1.90286 0.00192 0.00000 0.01366 0.01267 1.91553 A11 1.55735 -0.00034 0.00000 0.01967 0.01995 1.57729 A12 1.80019 0.00024 0.00000 0.02679 0.02710 1.82730 A13 2.08785 0.00168 0.00000 0.03385 0.03344 2.12128 A14 2.19677 -0.00055 0.00000 -0.00640 -0.00618 2.19059 A15 1.66957 0.00285 0.00000 0.03196 0.03105 1.70062 A16 1.93511 -0.00136 0.00000 -0.02575 -0.02581 1.90930 A17 1.46998 0.00006 0.00000 0.00228 0.00178 1.47175 A18 1.88373 -0.00227 0.00000 -0.03592 -0.03491 1.84882 A19 2.12288 -0.00067 0.00000 -0.01028 -0.01086 2.11202 A20 2.10939 0.00038 0.00000 0.01406 0.01406 2.12344 A21 2.11989 -0.00093 0.00000 -0.01219 -0.01184 2.10804 A22 1.85202 0.00031 0.00000 0.00439 0.00419 1.85621 A23 2.05520 0.00018 0.00000 -0.06323 -0.06321 1.99199 A24 2.31110 0.00063 0.00000 0.00775 0.00759 2.31869 A25 2.13010 -0.00036 0.00000 0.00205 0.00200 2.13210 A26 1.86046 -0.00001 0.00000 -0.00220 -0.00214 1.85832 A27 2.28093 0.00007 0.00000 0.00726 0.00685 2.28778 A28 2.29255 0.00037 0.00000 0.00003 -0.00002 2.29253 A29 1.93710 -0.00060 0.00000 -0.00109 -0.00091 1.93619 A30 1.63969 0.00097 0.00000 0.00074 -0.00029 1.63941 A31 1.55382 0.00070 0.00000 0.03658 0.03615 1.58997 A32 1.90651 -0.00146 0.00000 -0.03915 -0.03872 1.86779 A33 0.85466 0.00111 0.00000 0.00703 0.00619 0.86085 A34 2.08940 0.00075 0.00000 0.02235 0.02223 2.11163 A35 1.89860 -0.00063 0.00000 -0.01067 -0.01083 1.88777 A36 2.21102 -0.00014 0.00000 -0.01029 -0.00995 2.20107 A37 1.67309 0.00058 0.00000 0.07168 0.07135 1.74444 A38 2.34321 -0.00049 0.00000 -0.06465 -0.06460 2.27861 A39 1.72240 0.00008 0.00000 0.00052 -0.00013 1.72226 A40 1.91992 -0.00011 0.00000 0.02782 0.02777 1.94769 A41 1.57565 -0.00033 0.00000 -0.01269 -0.01252 1.56314 A42 0.88837 0.00038 0.00000 -0.01031 -0.01074 0.87764 A43 1.86549 0.00091 0.00000 0.00885 0.00889 1.87438 A44 2.08049 -0.00085 0.00000 -0.01966 -0.01966 2.06083 A45 2.19775 0.00008 0.00000 0.00112 0.00094 2.19869 A46 2.48090 0.00086 0.00000 0.02010 0.01995 2.50085 A47 1.56491 -0.00099 0.00000 -0.01709 -0.01692 1.54799 A48 1.93119 -0.00017 0.00000 -0.00083 -0.00136 1.92983 A49 1.92644 0.00034 0.00000 0.00178 0.00203 1.92847 A50 1.83537 -0.00061 0.00000 -0.00431 -0.00421 1.83116 A51 1.93377 0.00011 0.00000 0.00195 0.00181 1.93558 A52 1.92010 0.00036 0.00000 -0.00124 -0.00085 1.91925 A53 1.91462 -0.00005 0.00000 0.00236 0.00231 1.91693 A54 1.97471 0.00172 0.00000 0.00445 0.00407 1.97878 A55 0.73930 0.00055 0.00000 -0.00569 -0.00560 0.73369 A56 2.26532 0.00196 0.00000 -0.01206 -0.01250 2.25283 A57 1.55937 0.00161 0.00000 0.00399 0.00418 1.56355 A58 1.92984 -0.00111 0.00000 -0.00667 -0.00582 1.92403 A59 1.91353 0.00190 0.00000 0.00354 0.00013 1.91367 A60 1.82693 0.00078 0.00000 0.00202 0.00337 1.83030 A61 1.95036 -0.00049 0.00000 -0.00236 -0.00092 1.94944 A62 1.91929 0.00025 0.00000 0.00515 0.00484 1.92413 A63 1.92003 -0.00125 0.00000 -0.00140 -0.00137 1.91866 A64 2.05225 -0.00139 0.00000 0.03018 0.02899 2.08124 A65 0.71706 0.00282 0.00000 0.02751 0.02902 0.74609 A66 2.26975 0.00058 0.00000 -0.00996 -0.01608 2.25367 A67 1.66109 -0.00194 0.00000 0.02385 0.02488 1.68597 D1 0.02415 0.00002 0.00000 0.00096 0.00103 0.02518 D2 3.01471 -0.00068 0.00000 0.00066 0.00091 3.01562 D3 -2.90931 -0.00075 0.00000 -0.03089 -0.03057 -2.93988 D4 0.08126 -0.00145 0.00000 -0.03119 -0.03070 0.05056 D5 2.77762 -0.00002 0.00000 -0.04118 -0.04062 2.73699 D6 0.11226 0.00047 0.00000 0.02110 0.02063 0.13289 D7 -1.86251 -0.00006 0.00000 -0.01438 -0.01419 -1.87670 D8 -0.57352 0.00052 0.00000 -0.00950 -0.00913 -0.58265 D9 3.04430 0.00101 0.00000 0.05278 0.05213 3.09643 D10 1.06954 0.00048 0.00000 0.01730 0.01731 1.08685 D11 0.44039 0.00225 0.00000 0.05799 0.05832 0.49871 D12 -3.11173 0.00128 0.00000 0.05821 0.05769 -3.05404 D13 -1.07038 0.00046 0.00000 0.03514 0.03516 -1.03521 D14 -2.85396 0.00151 0.00000 0.05888 0.05940 -2.79456 D15 -0.12290 0.00053 0.00000 0.05911 0.05877 -0.06413 D16 1.91846 -0.00028 0.00000 0.03604 0.03624 1.95471 D17 -0.01867 -0.00231 0.00000 -0.03612 -0.03552 -0.05418 D18 -2.72812 -0.00128 0.00000 0.02632 0.02675 -2.70137 D19 1.91831 -0.00149 0.00000 -0.00826 -0.00878 1.90953 D20 0.94979 0.00115 0.00000 -0.00286 -0.00298 0.94681 D21 -0.99818 0.00014 0.00000 -0.02149 -0.02172 -1.01990 D22 3.03764 0.00024 0.00000 -0.02505 -0.02513 3.01251 D23 1.47838 0.00124 0.00000 -0.01320 -0.01337 1.46501 D24 3.05317 0.00012 0.00000 -0.01600 -0.01605 3.03712 D25 1.10520 -0.00089 0.00000 -0.03463 -0.03479 1.07041 D26 -1.14216 -0.00079 0.00000 -0.03819 -0.03820 -1.18036 D27 -2.70142 0.00021 0.00000 -0.02634 -0.02644 -2.72787 D28 -1.32116 0.00202 0.00000 0.00465 0.00462 -1.31654 D29 3.01405 0.00101 0.00000 -0.01398 -0.01412 2.99994 D30 0.76669 0.00111 0.00000 -0.01754 -0.01752 0.74917 D31 -0.79257 0.00211 0.00000 -0.00569 -0.00577 -0.79834 D32 0.14058 0.00165 0.00000 0.03582 0.03726 0.17784 D33 2.90177 0.00134 0.00000 0.04765 0.04819 2.94996 D34 -1.80045 0.00010 0.00000 0.02795 0.02949 -1.77096 D35 -1.11843 0.00165 0.00000 -0.00410 -0.00400 -1.12243 D36 3.07526 0.00082 0.00000 -0.02907 -0.02921 3.04605 D37 0.82695 0.00105 0.00000 -0.02360 -0.02341 0.80354 D38 -1.48640 0.00081 0.00000 0.03321 0.03304 -1.45336 D39 3.08273 0.00013 0.00000 -0.03638 -0.03631 3.04642 D40 0.99324 -0.00070 0.00000 -0.06135 -0.06152 0.93172 D41 -1.25507 -0.00047 0.00000 -0.05588 -0.05572 -1.31079 D42 2.71476 -0.00071 0.00000 0.00093 0.00073 2.71550 D43 1.16110 0.00156 0.00000 -0.00963 -0.00982 1.15129 D44 -0.92839 0.00074 0.00000 -0.03460 -0.03502 -0.96341 D45 3.10649 0.00096 0.00000 -0.02913 -0.02922 3.07726 D46 0.79314 0.00073 0.00000 0.02769 0.02723 0.82036 D47 -1.10796 0.00121 0.00000 -0.07981 -0.07853 -1.18649 D48 1.05013 0.00115 0.00000 -0.08487 -0.08352 0.96661 D49 3.10909 0.00103 0.00000 -0.08369 -0.08323 3.02586 D50 -1.16275 0.00075 0.00000 0.06921 0.06986 -1.09288 D51 0.98412 0.00100 0.00000 0.07235 0.07263 1.05675 D52 3.04782 0.00077 0.00000 0.07359 0.07399 3.12181 D53 -3.01615 0.00031 0.00000 0.00018 -0.00015 -3.01631 D54 0.14319 0.00005 0.00000 0.00273 0.00270 0.14589 D55 2.27041 -0.00060 0.00000 -0.02115 -0.02097 2.24944 D56 1.85751 -0.00119 0.00000 -0.03900 -0.03856 1.81895 D57 -2.83509 0.00023 0.00000 0.00544 0.00538 -2.82971 D58 -0.09474 0.00013 0.00000 0.00513 0.00526 -0.08948 D59 -1.26357 -0.00147 0.00000 -0.03575 -0.03492 -1.29850 D60 0.32702 -0.00004 0.00000 0.00869 0.00901 0.33603 D61 3.06737 -0.00014 0.00000 0.00838 0.00889 3.07626 D62 -2.13379 0.00120 0.00000 -0.09685 -0.09807 -2.23185 D63 3.01891 0.00005 0.00000 0.00065 0.00070 3.01961 D64 -0.13423 -0.00024 0.00000 -0.00843 -0.00854 -0.14277 D65 -2.24039 -0.00043 0.00000 -0.00895 -0.00895 -2.24934 D66 -1.92081 0.00018 0.00000 -0.02165 -0.02131 -1.94212 D67 0.07025 0.00037 0.00000 0.01151 0.01175 0.08200 D68 2.70043 0.00069 0.00000 -0.00315 -0.00286 2.69757 D69 1.20775 -0.00016 0.00000 -0.03188 -0.03171 1.17604 D70 -3.08438 0.00003 0.00000 0.00128 0.00135 -3.08303 D71 -0.45420 0.00035 0.00000 -0.01339 -0.01326 -0.46746 D72 2.03816 0.00070 0.00000 0.05648 0.05638 2.09454 D73 0.10079 -0.00009 0.00000 0.02612 0.02594 0.12673 D74 -1.75219 -0.00056 0.00000 0.00967 0.00966 -1.74253 D75 1.94509 -0.00059 0.00000 0.03322 0.03325 1.97834 D76 -0.79447 -0.00010 0.00000 0.01750 0.01758 -0.77689 D77 1.86852 0.00014 0.00000 0.00615 0.00577 1.87429 D78 0.01555 -0.00033 0.00000 -0.01031 -0.01052 0.00503 D79 -2.57036 -0.00036 0.00000 0.01325 0.01308 -2.55728 D80 0.97327 0.00013 0.00000 -0.00248 -0.00259 0.97067 D81 -1.70979 0.00028 0.00000 0.01534 0.01502 -1.69477 D82 2.72042 -0.00019 0.00000 -0.00112 -0.00126 2.71915 D83 0.13452 -0.00022 0.00000 0.02244 0.02233 0.15685 D84 -2.60505 0.00026 0.00000 0.00671 0.00666 -2.59839 D85 0.98901 0.00025 0.00000 0.02030 0.02019 1.00919 D86 -0.86397 -0.00022 0.00000 0.00385 0.00390 -0.86007 D87 2.83331 -0.00025 0.00000 0.02740 0.02750 2.86081 D88 0.09375 0.00023 0.00000 0.01168 0.01183 0.10558 D89 3.11583 -0.00038 0.00000 0.06237 0.06128 -3.10608 D90 -0.52231 -0.00006 0.00000 -0.06853 -0.06762 -0.58992 D91 -1.70875 0.00027 0.00000 0.04922 0.04805 -1.66070 D92 0.93630 0.00059 0.00000 -0.08167 -0.08084 0.85545 D93 1.78553 0.00035 0.00000 0.05090 0.05037 1.83590 D94 -1.85261 0.00067 0.00000 -0.08000 -0.07853 -1.93113 D95 -2.86598 0.00031 0.00000 -0.00807 -0.00801 -2.87399 D96 0.55031 0.00079 0.00000 0.03653 0.03662 0.58693 D97 -1.62866 -0.00043 0.00000 0.00683 0.00652 -1.62215 D98 1.78763 0.00005 0.00000 0.05143 0.05114 1.83877 D99 1.83536 -0.00006 0.00000 -0.00576 -0.00595 1.82941 D100 -1.03153 0.00042 0.00000 0.03884 0.03867 -0.99286 D101 0.14369 0.00076 0.00000 -0.04902 -0.04926 0.09443 D102 -0.14046 0.00001 0.00000 -0.06083 -0.06039 -0.20084 D103 0.09971 0.00098 0.00000 -0.02606 -0.02634 0.07336 D104 -1.99892 0.00037 0.00000 -0.05207 -0.05215 -2.05107 D105 -2.28307 -0.00037 0.00000 -0.06388 -0.06328 -2.34635 D106 -2.04290 0.00059 0.00000 -0.02911 -0.02924 -2.07214 D107 2.16416 0.00013 0.00000 -0.05549 -0.05568 2.10848 D108 1.88001 -0.00062 0.00000 -0.06730 -0.06681 1.81321 D109 2.12018 0.00034 0.00000 -0.03253 -0.03277 2.08741 D110 -0.06159 0.00025 0.00000 0.12257 0.12440 0.06281 D111 0.34847 0.00206 0.00000 0.19264 0.19101 0.53947 D112 -0.07286 0.00066 0.00000 0.07399 0.07452 0.00166 D113 2.08442 -0.00016 0.00000 0.11495 0.11646 2.20088 D114 2.49447 0.00165 0.00000 0.18502 0.18307 2.67754 D115 2.07315 0.00025 0.00000 0.06637 0.06658 2.13973 D116 -2.06165 -0.00106 0.00000 0.11893 0.12104 -1.94061 D117 -1.65160 0.00075 0.00000 0.18900 0.18765 -1.46395 D118 -2.07292 -0.00065 0.00000 0.07035 0.07116 -2.00176 Item Value Threshold Converged? Maximum Force 0.011569 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.251373 0.001800 NO RMS Displacement 0.037814 0.001200 NO Predicted change in Energy=-2.247595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706905 -0.667165 0.220008 2 1 0 -1.238725 -1.493950 -0.204631 3 6 0 0.669007 -0.715743 0.240913 4 1 0 1.160032 -1.565874 -0.188293 5 6 0 -1.401153 0.496627 0.538564 6 1 0 -0.999155 1.160870 1.275653 7 6 0 1.428711 0.369097 0.635423 8 1 0 1.057152 1.087211 1.333297 9 8 0 2.777270 0.439148 0.594713 10 8 0 -2.773159 0.630540 0.489088 11 6 0 1.236178 1.068859 -2.055196 12 6 0 -1.046776 0.861382 -2.127890 13 8 0 0.154800 0.422279 -2.661102 14 8 0 -2.098075 0.533985 -2.580305 15 8 0 2.352839 0.917739 -2.469249 16 6 0 0.682032 1.833827 -0.926187 17 1 0 1.234847 2.626770 -0.476439 18 6 0 -0.702842 1.718545 -0.962860 19 1 0 -1.402762 2.468594 -0.666764 20 6 0 -3.626183 -0.444972 0.024927 21 1 0 -3.414723 -0.678025 -1.004766 22 1 0 -3.507425 -1.320669 0.651657 23 1 0 -4.628983 -0.062954 0.117070 24 6 0 3.560696 -0.578887 -0.089603 25 1 0 3.491939 -1.521344 0.437589 26 1 0 3.227290 -0.667808 -1.107646 27 1 0 4.572176 -0.211577 -0.065518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070852 0.000000 3 C 1.376928 2.107974 0.000000 4 H 2.111834 2.399891 1.071469 0.000000 5 C 1.392074 2.130989 2.417436 3.367774 0.000000 6 H 2.131081 3.049049 2.715719 3.773640 1.070571 7 C 2.409826 3.360334 1.381907 2.120096 2.834391 8 H 2.725646 3.781358 2.143503 3.060177 2.650218 9 O 3.674753 4.528138 2.429758 2.692335 4.179196 10 O 2.454760 2.710939 3.704400 4.555554 1.379414 11 C 3.459177 4.014689 2.962871 3.230007 3.743068 12 C 2.822161 3.046860 3.323020 3.810986 2.714517 13 O 3.198472 3.412931 3.159303 3.328368 3.558705 14 O 3.349607 3.239572 4.144615 4.554821 3.196004 15 O 4.371048 4.883039 3.584485 3.576854 4.828740 16 C 3.081861 3.909482 2.804033 3.511544 2.876328 17 H 3.886573 4.813811 3.465136 4.203200 3.537830 18 C 2.662856 3.343980 3.042498 3.854564 2.057911 19 H 3.332201 3.992771 3.905906 4.803517 2.311162 20 C 2.934214 2.617825 4.309133 4.920340 2.470059 21 H 2.971947 2.457827 4.269659 4.731099 2.795736 22 H 2.907972 2.431101 4.239956 4.748768 2.784194 23 H 3.969680 3.693926 5.339491 5.988716 3.302980 24 C 4.279728 4.887230 2.913733 2.597512 5.115787 25 H 4.290368 4.774137 2.942214 2.414850 5.293841 26 H 4.152175 4.630685 2.892356 2.434191 5.048604 27 H 5.306391 5.952345 3.947508 3.673135 6.045422 6 7 8 9 10 6 H 0.000000 7 C 2.632742 0.000000 8 H 2.058433 1.068069 0.000000 9 O 3.904606 1.350992 1.980984 0.000000 10 O 2.011722 4.212538 3.948737 5.554733 0.000000 11 C 4.012447 2.786785 3.393268 3.129460 4.768678 12 C 3.417026 3.742496 4.056763 4.713192 3.143607 13 O 4.168354 3.534510 4.148687 4.180667 4.305812 14 O 4.058204 4.775595 5.057449 5.818825 3.144239 15 O 5.031826 3.285424 4.020806 3.130025 5.925378 16 C 2.850853 2.267507 2.409028 2.940798 3.922914 17 H 3.195224 2.524066 2.382637 2.883077 4.580535 18 C 2.325886 2.986476 2.961165 4.021701 2.752839 19 H 2.376136 3.757767 3.458271 4.814836 2.567572 20 C 3.323300 5.156294 5.098338 6.489264 1.449076 21 H 3.796949 5.219726 5.346052 6.492087 2.086995 22 H 3.583131 5.217375 5.205563 6.526683 2.091122 23 H 4.001963 6.095163 5.927413 7.438605 2.015791 24 C 5.067832 2.443297 3.326900 1.455487 6.474205 25 H 5.297788 2.805320 3.679000 2.092598 6.624554 26 H 5.185269 2.710784 3.707801 2.079878 6.343553 27 H 5.892544 3.272595 3.999866 2.020157 7.414223 11 12 13 14 15 11 C 0.000000 12 C 2.293514 0.000000 13 O 1.398058 1.385969 0.000000 14 O 3.417465 1.190419 2.257089 0.000000 15 O 1.200504 3.417175 2.261342 4.468807 0.000000 16 C 1.472044 2.319163 2.297906 3.486358 2.451908 17 H 2.218009 3.324107 3.286189 4.462552 2.853417 18 C 2.318423 1.486711 2.302146 2.442536 3.499669 19 H 3.294086 2.201078 3.254349 2.808524 4.445070 20 C 5.501014 3.604792 4.718338 3.175013 6.620167 21 H 5.077981 3.039467 4.086027 2.384294 6.160840 22 H 5.961432 4.306045 5.236806 3.983916 7.006656 23 H 6.356088 4.327407 5.553221 3.746687 7.509770 24 C 3.461504 5.240018 4.383500 6.282020 3.059660 25 H 4.244007 5.732277 4.951370 6.676850 3.961866 26 H 2.806848 4.652629 3.611332 5.654427 2.265521 27 H 4.089893 6.080891 5.162562 7.167445 3.461031 16 17 18 19 20 16 C 0.000000 17 H 1.066132 0.000000 18 C 1.390148 2.194566 0.000000 19 H 2.194675 2.649194 1.067771 0.000000 20 C 4.965709 5.772052 3.768614 3.729732 0.000000 21 H 4.806140 5.728814 3.619337 3.750126 1.076707 22 H 5.476494 6.272481 4.439501 4.530601 1.083392 23 H 5.735246 6.478532 4.444611 4.175120 1.077050 24 C 3.848086 3.979379 4.921233 5.852878 7.189040 25 H 4.583954 4.810069 5.482183 6.410718 7.210863 26 H 3.573436 3.901602 4.600172 5.609704 6.949998 27 H 4.478576 4.400322 5.688270 6.576070 8.202180 21 22 23 24 25 21 H 0.000000 22 H 1.779135 0.000000 23 H 1.763875 1.767915 0.000000 24 C 7.035896 7.145492 8.208517 0.000000 25 H 7.105883 7.005512 8.257059 1.082074 0.000000 26 H 6.642818 6.991263 7.974134 1.074931 1.785025 27 H 8.055453 8.186842 9.204171 1.076378 1.770740 26 27 26 H 0.000000 27 H 1.761504 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.759105 1.236245 -0.701743 2 1 0 1.285917 1.111785 -1.625704 3 6 0 -0.615969 1.298863 -0.736103 4 1 0 -1.111810 1.197686 -1.680534 5 6 0 1.454843 1.121785 0.498556 6 1 0 1.064369 1.592995 1.376971 7 6 0 -1.372172 1.310639 0.420480 8 1 0 -0.990182 1.711728 1.333707 9 8 0 -2.721517 1.274091 0.476240 10 8 0 2.825147 1.003070 0.603229 11 6 0 -1.233331 -1.459666 0.151585 12 6 0 1.048606 -1.500167 -0.074981 13 8 0 -0.161184 -1.826775 -0.667133 14 8 0 2.092376 -1.832379 -0.541110 15 8 0 -2.357058 -1.775073 -0.129423 16 6 0 -0.660794 -0.673428 1.256549 17 1 0 -1.207991 -0.513356 2.157431 18 6 0 0.723565 -0.694665 1.131595 19 1 0 1.426118 -0.688021 1.935653 20 6 0 3.673297 0.920915 -0.568827 21 1 0 3.443244 0.038429 -1.141183 22 1 0 3.569765 1.812734 -1.175192 23 1 0 4.676205 0.856875 -0.181387 24 6 0 -3.513902 0.996748 -0.712729 25 1 0 -3.431587 1.814499 -1.416569 26 1 0 -3.199517 0.065220 -1.147349 27 1 0 -4.526131 0.912355 -0.356556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0441922 0.4937589 0.3909154 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1073.9272219750 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629285359 A.U. after 14 cycles Convg = 0.6929D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001149328 -0.000002287 0.001920912 2 1 0.000158530 0.000186217 -0.000735798 3 6 -0.000093853 0.000322614 0.000484538 4 1 -0.001179692 0.000137741 0.000345797 5 6 -0.002159428 -0.002344597 -0.001450192 6 1 -0.000745451 0.000797671 -0.000883973 7 6 -0.001722704 0.004577522 -0.002340669 8 1 -0.002101412 -0.000704507 -0.000510502 9 8 0.005048712 -0.002338074 0.000709145 10 8 0.004020956 0.000683906 0.003145947 11 6 0.006874924 -0.001296721 -0.001073777 12 6 0.005325833 0.001735302 0.000952236 13 8 -0.000819245 -0.000294006 0.000242302 14 8 -0.005962911 -0.001938459 -0.003425975 15 8 -0.007281416 0.003292039 0.003132260 16 6 0.000466216 -0.004356401 0.000478436 17 1 0.001281753 -0.000937414 -0.000673418 18 6 -0.002794552 0.001980918 0.000716842 19 1 0.000046587 0.000536193 0.000715762 20 6 0.001945168 0.000004807 -0.001258760 21 1 -0.000553932 -0.000068673 0.000041680 22 1 -0.000403374 0.000336592 -0.000370948 23 1 -0.000121196 -0.000246800 -0.000045873 24 6 -0.000682824 0.002410633 -0.000227661 25 1 0.000106479 0.000360152 -0.000229534 26 1 0.002427591 -0.002281992 0.000282991 27 1 0.000068570 -0.000552376 0.000058234 ------------------------------------------------------------------- Cartesian Forces: Max 0.007281416 RMS 0.002171212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006549717 RMS 0.000940432 Search for a saddle point. Step number 37 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05431 -0.00089 0.00161 0.00295 0.00627 Eigenvalues --- 0.00868 0.00951 0.01182 0.01430 0.01609 Eigenvalues --- 0.01848 0.01929 0.02031 0.02034 0.02301 Eigenvalues --- 0.02612 0.02860 0.03234 0.03452 0.03691 Eigenvalues --- 0.03744 0.03982 0.04105 0.04520 0.04645 Eigenvalues --- 0.04799 0.04884 0.04981 0.05061 0.05480 Eigenvalues --- 0.05684 0.05927 0.06959 0.08203 0.09053 Eigenvalues --- 0.09189 0.10602 0.10827 0.11225 0.11407 Eigenvalues --- 0.12206 0.12537 0.13738 0.14328 0.14622 Eigenvalues --- 0.15299 0.16119 0.16549 0.16833 0.17519 Eigenvalues --- 0.20415 0.23805 0.24638 0.29979 0.31239 Eigenvalues --- 0.32995 0.33761 0.36168 0.36400 0.38957 Eigenvalues --- 0.40029 0.40089 0.40171 0.40318 0.40554 Eigenvalues --- 0.40640 0.40773 0.40937 0.41162 0.41651 Eigenvalues --- 0.44924 0.50361 0.54139 0.65954 0.78501 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.56168 0.50856 -0.17377 0.16260 0.13782 D11 D82 D18 D79 D8 1 -0.13333 0.11931 -0.11651 -0.11498 0.11170 RFO step: Lambda0=3.101275765D-05 Lambda=-1.79748997D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.04339312 RMS(Int)= 0.00255045 Iteration 2 RMS(Cart)= 0.00230375 RMS(Int)= 0.00124194 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00124189 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00124189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02362 0.00007 0.00000 0.00007 0.00007 2.02369 R2 2.60202 0.00026 0.00000 0.00018 0.00073 2.60275 R3 2.63064 -0.00138 0.00000 -0.00645 -0.00600 2.62464 R4 2.02478 -0.00079 0.00000 -0.00034 -0.00034 2.02444 R5 2.61142 0.00081 0.00000 0.00239 0.00249 2.61392 R6 2.02309 -0.00039 0.00000 -0.00166 -0.00166 2.02142 R7 2.60671 -0.00363 0.00000 -0.01209 -0.01225 2.59446 R8 3.88889 -0.00008 0.00000 0.08056 0.08030 3.96919 R9 2.01836 -0.00008 0.00000 0.00061 0.00061 2.01897 R10 2.55300 0.00434 0.00000 0.00795 0.00946 2.56246 R11 4.28497 -0.00236 0.00000 -0.09553 -0.09425 4.19072 R12 2.75047 -0.00079 0.00000 -0.00662 -0.00500 2.74547 R13 2.73836 0.00094 0.00000 0.00100 0.00180 2.74015 R14 2.64195 0.00122 0.00000 -0.00486 -0.00486 2.63708 R15 2.26862 -0.00655 0.00000 -0.01250 -0.00812 2.26050 R16 2.78176 -0.00117 0.00000 0.00231 0.00478 2.78654 R17 5.30417 0.00047 0.00000 0.14669 0.14492 5.44909 R18 2.61910 0.00017 0.00000 0.00394 0.00394 2.62304 R19 2.24957 0.00633 0.00000 0.00200 0.00249 2.25205 R20 2.80948 0.00097 0.00000 -0.00757 -0.00734 2.80214 R21 5.74376 0.00022 0.00000 -0.07403 -0.07437 5.66939 R22 4.50566 -0.00009 0.00000 -0.06563 -0.06554 4.44012 R23 4.28121 0.00084 0.00000 0.06275 0.06539 4.34661 R24 2.01470 -0.00032 0.00000 0.00058 0.00058 2.01528 R25 2.62700 0.00147 0.00000 0.00119 0.00066 2.62766 R26 6.75281 0.00023 0.00000 0.06369 0.05917 6.81198 R27 2.01779 0.00054 0.00000 -0.00067 -0.00067 2.01712 R28 6.83956 -0.00068 0.00000 -0.02663 -0.02729 6.81227 R29 2.03468 -0.00017 0.00000 -0.00117 -0.00067 2.03401 R30 2.04731 -0.00053 0.00000 -0.00104 -0.00104 2.04628 R31 2.03533 0.00002 0.00000 0.00013 0.00013 2.03546 R32 2.04482 -0.00043 0.00000 0.00007 0.00007 2.04489 R33 2.03133 -0.00008 0.00000 0.00212 0.00192 2.03324 R34 2.03406 -0.00012 0.00000 0.00062 0.00062 2.03468 A1 2.06581 -0.00010 0.00000 0.00105 0.00059 2.06641 A2 2.08121 0.00021 0.00000 0.00199 0.00161 2.08281 A3 2.12277 -0.00015 0.00000 -0.00211 -0.00136 2.12141 A4 2.07128 -0.00112 0.00000 -0.00207 -0.00236 2.06891 A5 2.12467 0.00048 0.00000 -0.00199 -0.00155 2.12311 A6 2.07749 0.00066 0.00000 0.00304 0.00283 2.08032 A7 2.08174 0.00024 0.00000 0.00486 0.00469 2.08642 A8 2.17607 0.00040 0.00000 0.00954 0.00937 2.18544 A9 1.73170 0.00029 0.00000 -0.01004 -0.01069 1.72101 A10 1.91553 -0.00055 0.00000 -0.00461 -0.00415 1.91138 A11 1.57729 -0.00046 0.00000 -0.02679 -0.02665 1.55064 A12 1.82730 -0.00012 0.00000 0.01431 0.01413 1.84143 A13 2.12128 -0.00122 0.00000 -0.01233 -0.01271 2.10857 A14 2.19059 0.00018 0.00000 0.00200 0.00173 2.19232 A15 1.70062 -0.00005 0.00000 0.00623 0.00519 1.70581 A16 1.90930 0.00097 0.00000 -0.00091 -0.00078 1.90852 A17 1.47175 -0.00012 0.00000 0.01740 0.01807 1.48983 A18 1.84882 0.00021 0.00000 0.00519 0.00587 1.85469 A19 2.11202 0.00059 0.00000 0.00403 0.00337 2.11539 A20 2.12344 -0.00034 0.00000 0.00272 0.00281 2.12626 A21 2.10804 0.00164 0.00000 0.00826 0.00908 2.11713 A22 1.85621 -0.00014 0.00000 0.00090 0.00015 1.85637 A23 1.99199 0.00046 0.00000 0.08400 0.08420 2.07619 A24 2.31869 -0.00149 0.00000 -0.00905 -0.00915 2.30954 A25 2.13210 -0.00071 0.00000 -0.00295 -0.00299 2.12912 A26 1.85832 -0.00003 0.00000 -0.00036 -0.00013 1.85819 A27 2.28778 0.00019 0.00000 -0.02396 -0.02457 2.26321 A28 2.29253 0.00074 0.00000 0.00344 0.00322 2.29575 A29 1.93619 0.00016 0.00000 -0.00145 -0.00111 1.93508 A30 1.63941 0.00031 0.00000 0.02421 0.02279 1.66220 A31 1.58997 -0.00055 0.00000 -0.00974 -0.00911 1.58085 A32 1.86779 0.00036 0.00000 0.02074 0.02082 1.88860 A33 0.86085 0.00040 0.00000 0.01222 0.01169 0.87255 A34 2.11163 -0.00086 0.00000 -0.01359 -0.01377 2.09786 A35 1.88777 0.00063 0.00000 -0.00340 -0.00335 1.88442 A36 2.20107 0.00017 0.00000 0.00243 0.00216 2.20322 A37 1.74444 -0.00104 0.00000 -0.06451 -0.06511 1.67933 A38 2.27861 0.00099 0.00000 0.07136 0.07173 2.35034 A39 1.72226 0.00041 0.00000 -0.00935 -0.01003 1.71224 A40 1.94769 -0.00029 0.00000 -0.01759 -0.01769 1.93000 A41 1.56314 0.00005 0.00000 -0.00550 -0.00490 1.55824 A42 0.87764 0.00009 0.00000 0.01148 0.01087 0.88851 A43 1.87438 -0.00063 0.00000 0.00242 0.00245 1.87684 A44 2.06083 0.00049 0.00000 0.01095 0.01068 2.07151 A45 2.19869 0.00012 0.00000 0.00575 0.00541 2.20410 A46 2.50085 -0.00046 0.00000 -0.01442 -0.01452 2.48633 A47 1.54799 0.00031 0.00000 0.00527 0.00550 1.55348 A48 1.92983 0.00124 0.00000 -0.00050 -0.00100 1.92883 A49 1.92847 -0.00042 0.00000 -0.00013 0.00060 1.92906 A50 1.83116 -0.00008 0.00000 -0.00030 -0.00071 1.83045 A51 1.93558 -0.00029 0.00000 0.00462 0.00401 1.93959 A52 1.91925 -0.00043 0.00000 -0.00187 -0.00102 1.91823 A53 1.91693 0.00000 0.00000 -0.00218 -0.00222 1.91471 A54 1.97878 -0.00088 0.00000 0.02481 0.02388 2.00266 A55 0.73369 0.00175 0.00000 0.00230 0.00249 0.73618 A56 2.25283 0.00061 0.00000 0.04239 0.04166 2.29448 A57 1.56355 -0.00112 0.00000 0.02728 0.02730 1.59085 A58 1.92403 0.00052 0.00000 -0.00162 0.00005 1.92408 A59 1.91367 -0.00038 0.00000 0.01688 0.01207 1.92574 A60 1.83030 -0.00007 0.00000 -0.00191 -0.00048 1.82982 A61 1.94944 -0.00030 0.00000 -0.00757 -0.00617 1.94327 A62 1.92413 -0.00021 0.00000 -0.00479 -0.00527 1.91886 A63 1.91866 0.00047 0.00000 -0.00043 0.00024 1.91889 A64 2.08124 0.00015 0.00000 -0.03226 -0.03337 2.04787 A65 0.74609 -0.00201 0.00000 -0.01382 -0.01130 0.73478 A66 2.25367 -0.00134 0.00000 0.04060 0.03257 2.28624 A67 1.68597 0.00041 0.00000 -0.04260 -0.03973 1.64624 D1 0.02518 -0.00055 0.00000 -0.00896 -0.00901 0.01617 D2 3.01562 -0.00034 0.00000 -0.01658 -0.01687 2.99875 D3 -2.93988 -0.00027 0.00000 -0.01525 -0.01475 -2.95463 D4 0.05056 -0.00007 0.00000 -0.02287 -0.02260 0.02796 D5 2.73699 0.00027 0.00000 0.02544 0.02577 2.76277 D6 0.13289 0.00024 0.00000 0.00461 0.00383 0.13671 D7 -1.87670 -0.00004 0.00000 -0.01059 -0.01053 -1.88723 D8 -0.58265 -0.00003 0.00000 0.03169 0.03146 -0.55119 D9 3.09643 -0.00006 0.00000 0.01086 0.00951 3.10594 D10 1.08685 -0.00034 0.00000 -0.00434 -0.00484 1.08200 D11 0.49871 -0.00029 0.00000 0.00892 0.00926 0.50797 D12 -3.05404 -0.00031 0.00000 -0.02720 -0.02671 -3.08076 D13 -1.03521 0.00002 0.00000 -0.01404 -0.01360 -1.04881 D14 -2.79456 -0.00023 0.00000 0.00084 0.00092 -2.79364 D15 -0.06413 -0.00026 0.00000 -0.03528 -0.03506 -0.09919 D16 1.95471 0.00007 0.00000 -0.02212 -0.02194 1.93276 D17 -0.05418 -0.00088 0.00000 -0.05625 -0.05539 -0.10957 D18 -2.70137 -0.00109 0.00000 -0.07744 -0.07737 -2.77875 D19 1.90953 -0.00037 0.00000 -0.05202 -0.05209 1.85744 D20 0.94681 -0.00025 0.00000 0.03149 0.03129 0.97809 D21 -1.01990 0.00035 0.00000 0.03919 0.03898 -0.98092 D22 3.01251 0.00028 0.00000 0.04098 0.04062 3.05313 D23 1.46501 -0.00007 0.00000 0.02942 0.02944 1.49444 D24 3.03712 -0.00007 0.00000 0.03032 0.03047 3.06759 D25 1.07041 0.00054 0.00000 0.03802 0.03816 1.10857 D26 -1.18036 0.00047 0.00000 0.03980 0.03980 -1.14056 D27 -2.72787 0.00011 0.00000 0.02825 0.02861 -2.69925 D28 -1.31654 -0.00078 0.00000 0.01946 0.01986 -1.29668 D29 2.99994 -0.00018 0.00000 0.02716 0.02755 3.02749 D30 0.74917 -0.00025 0.00000 0.02894 0.02919 0.77836 D31 -0.79834 -0.00061 0.00000 0.01739 0.01801 -0.78033 D32 0.17784 0.00077 0.00000 -0.01819 -0.01689 0.16095 D33 2.94996 0.00033 0.00000 -0.05308 -0.05194 2.89802 D34 -1.77096 0.00055 0.00000 -0.03243 -0.03024 -1.80120 D35 -1.12243 -0.00108 0.00000 0.03267 0.03244 -1.08999 D36 3.04605 -0.00019 0.00000 0.04568 0.04574 3.09179 D37 0.80354 -0.00024 0.00000 0.04146 0.04154 0.84509 D38 -1.45336 -0.00115 0.00000 -0.03356 -0.03386 -1.48722 D39 3.04642 0.00016 0.00000 0.04374 0.04357 3.08999 D40 0.93172 0.00105 0.00000 0.05674 0.05687 0.98859 D41 -1.31079 0.00100 0.00000 0.05252 0.05268 -1.25811 D42 2.71550 0.00009 0.00000 -0.02250 -0.02273 2.69276 D43 1.15129 -0.00082 0.00000 0.04007 0.03942 1.19070 D44 -0.96341 0.00008 0.00000 0.05307 0.05271 -0.91070 D45 3.07726 0.00002 0.00000 0.04886 0.04852 3.12578 D46 0.82036 -0.00089 0.00000 -0.02617 -0.02689 0.79348 D47 -1.18649 -0.00053 0.00000 0.10067 0.10150 -1.08499 D48 0.96661 -0.00082 0.00000 0.10147 0.10196 1.06857 D49 3.02586 -0.00050 0.00000 0.10821 0.10795 3.13381 D50 -1.09288 -0.00017 0.00000 -0.02738 -0.02567 -1.11856 D51 1.05675 0.00003 0.00000 -0.02194 -0.02084 1.03591 D52 3.12181 -0.00024 0.00000 -0.02474 -0.02356 3.09825 D53 -3.01631 0.00052 0.00000 0.01706 0.01651 -2.99980 D54 0.14589 0.00015 0.00000 0.01235 0.01232 0.15821 D55 2.24944 0.00069 0.00000 0.01949 0.01862 2.26807 D56 1.81895 0.00044 0.00000 0.02064 0.02063 1.83959 D57 -2.82971 -0.00012 0.00000 0.02244 0.02198 -2.80773 D58 -0.08948 -0.00017 0.00000 -0.00989 -0.00959 -0.09906 D59 -1.29850 -0.00005 0.00000 0.01480 0.01546 -1.28303 D60 0.33603 -0.00061 0.00000 0.01661 0.01681 0.35284 D61 3.07626 -0.00067 0.00000 -0.01573 -0.01475 3.06150 D62 -2.23185 -0.00091 0.00000 0.13512 0.13245 -2.09941 D63 3.01961 -0.00011 0.00000 -0.01599 -0.01587 3.00374 D64 -0.14277 -0.00004 0.00000 -0.01010 -0.01043 -0.15320 D65 -2.24934 0.00081 0.00000 -0.01996 -0.01988 -2.26922 D66 -1.94212 0.00027 0.00000 0.02600 0.02675 -1.91536 D67 0.08200 -0.00008 0.00000 0.00354 0.00398 0.08599 D68 2.69757 -0.00011 0.00000 0.03533 0.03595 2.73352 D69 1.17604 0.00033 0.00000 0.03253 0.03280 1.20884 D70 -3.08303 -0.00002 0.00000 0.01007 0.01003 -3.07300 D71 -0.46746 -0.00005 0.00000 0.04186 0.04200 -0.42547 D72 2.09454 -0.00119 0.00000 -0.06936 -0.06993 2.02461 D73 0.12673 -0.00051 0.00000 -0.04766 -0.04746 0.07927 D74 -1.74253 -0.00053 0.00000 -0.03009 -0.02921 -1.77175 D75 1.97834 -0.00062 0.00000 -0.06699 -0.06624 1.91211 D76 -0.77689 -0.00053 0.00000 -0.05130 -0.05003 -0.82692 D77 1.87429 0.00020 0.00000 -0.01387 -0.01500 1.85929 D78 0.00503 0.00018 0.00000 0.00370 0.00325 0.00828 D79 -2.55728 0.00009 0.00000 -0.03320 -0.03378 -2.59106 D80 0.97067 0.00019 0.00000 -0.01751 -0.01757 0.95310 D81 -1.69477 -0.00016 0.00000 -0.05310 -0.05378 -1.74855 D82 2.71915 -0.00018 0.00000 -0.03553 -0.03553 2.68362 D83 0.15685 -0.00026 0.00000 -0.07244 -0.07256 0.08429 D84 -2.59839 -0.00017 0.00000 -0.05674 -0.05635 -2.65473 D85 1.00919 0.00003 0.00000 -0.03534 -0.03607 0.97312 D86 -0.86007 0.00001 0.00000 -0.01777 -0.01782 -0.87789 D87 2.86081 -0.00008 0.00000 -0.05467 -0.05485 2.80596 D88 0.10558 0.00001 0.00000 -0.03898 -0.03864 0.06694 D89 -3.10608 0.00010 0.00000 -0.10447 -0.10383 3.07327 D90 -0.58992 -0.00061 0.00000 0.06520 0.06498 -0.52495 D91 -1.66070 0.00039 0.00000 -0.05682 -0.05674 -1.71744 D92 0.85545 -0.00032 0.00000 0.11284 0.11207 0.96753 D93 1.83590 0.00013 0.00000 -0.07574 -0.07461 1.76129 D94 -1.93113 -0.00058 0.00000 0.09392 0.09420 -1.83693 D95 -2.87399 -0.00021 0.00000 -0.00665 -0.00634 -2.88033 D96 0.58693 -0.00055 0.00000 -0.05844 -0.05725 0.52968 D97 -1.62215 -0.00007 0.00000 -0.00575 -0.00663 -1.62877 D98 1.83877 -0.00040 0.00000 -0.05754 -0.05754 1.78123 D99 1.82941 -0.00002 0.00000 0.00523 0.00476 1.83417 D100 -0.99286 -0.00036 0.00000 -0.04656 -0.04615 -1.03901 D101 0.09443 0.00009 0.00000 0.05516 0.05545 0.14988 D102 -0.20084 -0.00056 0.00000 0.05958 0.06059 -0.14026 D103 0.07336 -0.00016 0.00000 0.02592 0.02630 0.09967 D104 -2.05107 -0.00004 0.00000 0.05246 0.05259 -1.99848 D105 -2.34635 -0.00068 0.00000 0.05688 0.05773 -2.28862 D106 -2.07214 -0.00028 0.00000 0.02322 0.02344 -2.04869 D107 2.10848 0.00045 0.00000 0.05340 0.05341 2.16189 D108 1.81321 -0.00020 0.00000 0.05782 0.05855 1.87176 D109 2.08741 0.00021 0.00000 0.02416 0.02427 2.11168 D110 0.06281 0.00016 0.00000 -0.14073 -0.13770 -0.07488 D111 0.53947 -0.00140 0.00000 -0.20585 -0.21053 0.32895 D112 0.00166 -0.00003 0.00000 -0.07650 -0.07512 -0.07346 D113 2.20088 0.00035 0.00000 -0.13611 -0.13339 2.06748 D114 2.67754 -0.00121 0.00000 -0.20123 -0.20622 2.47131 D115 2.13973 0.00016 0.00000 -0.07187 -0.07082 2.06891 D116 -1.94061 0.00020 0.00000 -0.14772 -0.14412 -2.08473 D117 -1.46395 -0.00136 0.00000 -0.21284 -0.21695 -1.68090 D118 -2.00176 0.00001 0.00000 -0.08349 -0.08155 -2.08331 Item Value Threshold Converged? Maximum Force 0.006550 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.263016 0.001800 NO RMS Displacement 0.043140 0.001200 NO Predicted change in Energy=-1.191027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698886 -0.676618 0.219481 2 1 0 -1.224396 -1.507018 -0.206053 3 6 0 0.678059 -0.707419 0.227520 4 1 0 1.173640 -1.552894 -0.205180 5 6 0 -1.402047 0.472111 0.558646 6 1 0 -0.991344 1.148803 1.278126 7 6 0 1.426391 0.393033 0.604765 8 1 0 1.042636 1.101281 1.306603 9 8 0 2.779728 0.473970 0.579121 10 8 0 -2.768969 0.598741 0.537991 11 6 0 1.201731 1.020636 -2.086859 12 6 0 -1.086734 0.895457 -2.126487 13 8 0 0.092801 0.409462 -2.673473 14 8 0 -2.154064 0.613215 -2.575237 15 8 0 2.305299 0.848335 -2.515059 16 6 0 0.690563 1.799513 -0.943868 17 1 0 1.277479 2.585062 -0.524658 18 6 0 -0.698174 1.733282 -0.966381 19 1 0 -1.372219 2.490693 -0.632662 20 6 0 -3.626245 -0.449428 0.019341 21 1 0 -3.447877 -0.596985 -1.031822 22 1 0 -3.479718 -1.368465 0.572922 23 1 0 -4.629153 -0.088262 0.173997 24 6 0 3.583794 -0.559804 -0.049793 25 1 0 3.438008 -1.506099 0.454424 26 1 0 3.346240 -0.633228 -1.096615 27 1 0 4.601563 -0.230869 0.073664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070889 0.000000 3 C 1.377313 2.108715 0.000000 4 H 2.110581 2.398475 1.071288 0.000000 5 C 1.388900 2.129149 2.414079 3.364259 0.000000 6 H 2.130357 3.051308 2.708549 3.766499 1.069692 7 C 2.410270 3.360698 1.383224 2.122859 2.829919 8 H 2.715816 3.772371 2.137459 3.057335 2.632825 9 O 3.681569 4.535837 2.436455 2.702374 4.181825 10 O 2.452189 2.715424 3.699250 4.552582 1.372931 11 C 3.436891 3.976501 2.935432 3.188192 3.752230 12 C 2.850511 3.078783 3.350382 3.846444 2.736527 13 O 3.189909 3.390584 3.163181 3.333396 3.561613 14 O 3.404653 3.312507 4.197672 4.624156 3.225936 15 O 4.339162 4.830936 3.548243 3.518821 4.830489 16 C 3.068416 3.891604 2.767132 3.466650 2.898027 17 H 3.885655 4.806870 3.430089 4.151570 3.580219 18 C 2.685868 3.369652 3.045725 3.857729 2.100404 19 H 3.348340 4.023125 3.895058 4.797368 2.344094 20 C 2.942975 2.634042 4.317051 4.930207 2.467213 21 H 3.021432 2.540457 4.315262 4.791191 2.803208 22 H 2.887317 2.390079 4.224144 4.721567 2.775724 23 H 3.974321 3.708055 5.343475 5.996776 3.297907 24 C 4.292727 4.903093 2.922668 2.611363 5.127734 25 H 4.225770 4.708953 2.882133 2.358947 5.229752 26 H 4.254062 4.737861 2.979602 2.522030 5.148581 27 H 5.321157 5.970644 3.955332 3.684585 6.064051 6 7 8 9 10 6 H 0.000000 7 C 2.621077 0.000000 8 H 2.034734 1.068391 0.000000 9 O 3.894225 1.355998 1.985004 0.000000 10 O 2.002578 4.200931 3.920669 5.550252 0.000000 11 C 4.018597 2.772940 3.398146 3.145850 4.778524 12 C 3.415358 3.745392 4.045082 4.737879 3.165028 13 O 4.163788 3.539149 4.149917 4.219373 4.305701 14 O 4.060440 4.793804 5.052305 5.857617 3.173406 15 O 5.034520 3.273085 4.032791 3.152647 5.927193 16 C 2.861729 2.217633 2.382458 2.905370 3.950459 17 H 3.234258 2.470377 2.368602 2.816344 4.631246 18 C 2.337814 2.962861 2.931945 4.008772 2.799734 19 H 2.365765 3.709935 3.394516 4.772238 2.626942 20 C 3.328901 5.155734 5.085292 6.496346 1.450027 21 H 3.797129 5.236128 5.340135 6.521131 2.086861 22 H 3.609149 5.212849 5.204769 6.524973 2.091957 23 H 3.997885 6.089895 5.904829 7.441220 2.016122 24 C 5.061086 2.447597 3.325131 1.452839 6.484236 25 H 5.229354 2.770543 3.641765 2.090348 6.554685 26 H 5.256392 2.762920 3.753741 2.086843 6.448680 27 H 5.885136 3.279183 3.995087 2.017762 7.431594 11 12 13 14 15 11 C 0.000000 12 C 2.292228 0.000000 13 O 1.395484 1.388052 0.000000 14 O 3.415533 1.191735 2.258223 0.000000 15 O 1.196205 3.414542 2.261162 4.465963 0.000000 16 C 1.474574 2.318337 2.298063 3.487201 2.445558 17 H 2.212156 3.318150 3.279345 4.457414 2.834489 18 C 2.317968 1.482827 2.300501 2.441840 3.493192 19 H 3.301662 2.204040 3.262318 2.812438 4.445773 20 C 5.468686 3.586421 4.671215 3.166759 6.579559 21 H 5.034745 3.000112 4.030428 2.349609 6.114571 22 H 5.890518 4.258936 5.144220 3.949091 6.922157 23 H 6.351404 4.336896 5.536485 3.765159 7.496324 24 C 3.510221 5.314534 4.473277 6.377841 3.113670 25 H 4.224151 5.736015 4.964225 6.703851 3.955278 26 H 2.883535 4.800914 3.762785 5.830377 2.300125 27 H 4.218173 6.202096 5.318432 7.305317 3.624776 16 17 18 19 20 16 C 0.000000 17 H 1.066440 0.000000 18 C 1.390498 2.196327 0.000000 19 H 2.197646 2.653576 1.067415 0.000000 20 C 4.961889 5.792286 3.782787 3.761656 0.000000 21 H 4.783056 5.719408 3.604898 3.741850 1.076351 22 H 5.452337 6.282196 4.441540 4.559396 1.082844 23 H 5.754363 6.520973 4.480076 4.231942 1.077118 24 C 3.838819 3.928711 4.943038 5.848703 7.211215 25 H 4.520039 4.729069 5.442452 6.347786 7.156083 26 H 3.604745 3.868372 4.687710 5.677851 7.063617 27 H 4.522582 4.397384 5.746894 6.602413 8.230890 21 22 23 24 25 21 H 0.000000 22 H 1.780843 0.000000 23 H 1.763012 1.766143 0.000000 24 C 7.100011 7.136870 8.229516 0.000000 25 H 7.102874 6.920110 8.195608 1.082111 0.000000 26 H 6.794523 7.065524 8.094340 1.075946 1.782147 27 H 8.133242 8.176215 9.232363 1.076705 1.767782 26 27 26 H 0.000000 27 H 1.762748 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.730230 1.241898 -0.719131 2 1 0 1.249960 1.114851 -1.646786 3 6 0 -0.646502 1.276592 -0.739067 4 1 0 -1.147873 1.160297 -1.678621 5 6 0 1.438022 1.165386 0.473438 6 1 0 1.036874 1.619570 1.354936 7 6 0 -1.389596 1.269851 0.427583 8 1 0 -0.996575 1.687130 1.329178 9 8 0 -2.743133 1.234881 0.501381 10 8 0 2.804591 1.086634 0.579388 11 6 0 -1.199800 -1.478311 0.110127 12 6 0 1.087925 -1.501243 -0.031640 13 8 0 -0.098740 -1.837993 -0.668123 14 8 0 2.149262 -1.841522 -0.453548 15 8 0 -2.308885 -1.809911 -0.191334 16 6 0 -0.673623 -0.671097 1.226331 17 1 0 -1.254847 -0.534137 2.109912 18 6 0 0.714688 -0.686848 1.149982 19 1 0 1.393199 -0.636215 1.972438 20 6 0 3.654795 0.941307 -0.586207 21 1 0 3.462738 0.003667 -1.078628 22 1 0 3.515253 1.774039 -1.264173 23 1 0 4.659717 0.952951 -0.198678 24 6 0 -3.555560 1.001101 -0.680164 25 1 0 -3.403462 1.792997 -1.401781 26 1 0 -3.331656 0.037501 -1.103247 27 1 0 -4.571558 1.018810 -0.324173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0379244 0.4934629 0.3886433 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.8416495907 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630276966 A.U. after 13 cycles Convg = 0.7537D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001401378 -0.000094643 0.001315890 2 1 0.000073985 0.000120076 -0.000511072 3 6 0.000694123 0.000104400 0.000077684 4 1 -0.000799440 0.000111689 0.000165620 5 6 -0.001271984 -0.001685042 -0.000924967 6 1 -0.000545333 0.000561818 -0.000546319 7 6 -0.002494113 0.002759720 -0.001064186 8 1 -0.001182502 -0.000360693 -0.000384377 9 8 0.003305250 -0.001219177 -0.000016481 10 8 0.002738809 0.000622962 0.002020246 11 6 0.001953800 -0.000322607 0.000647637 12 6 0.003509174 0.001290115 0.000782958 13 8 -0.000329689 -0.000469322 -0.000191798 14 8 -0.004412973 -0.001412699 -0.002583460 15 8 -0.001424850 0.001066575 0.000401181 16 6 -0.000824069 -0.001869107 0.000319048 17 1 0.000701111 -0.000617925 -0.000203807 18 6 -0.000645928 0.001246371 0.001347255 19 1 0.000143154 0.000371714 0.000273341 20 6 0.000859991 0.000318942 -0.001184141 21 1 0.000113034 -0.000430410 0.000327764 22 1 -0.000283276 0.000143778 -0.000289134 23 1 -0.000065345 -0.000121933 0.000066726 24 6 0.000419046 0.001013064 -0.000483226 25 1 0.000550878 -0.000000069 -0.000151772 26 1 0.000560352 -0.000820152 0.000806008 27 1 0.000058172 -0.000307445 -0.000016617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004412973 RMS 0.001210286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004633742 RMS 0.000560751 Search for a saddle point. Step number 38 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05363 -0.00101 0.00153 0.00211 0.00640 Eigenvalues --- 0.00846 0.00963 0.01183 0.01480 0.01608 Eigenvalues --- 0.01814 0.01933 0.02021 0.02030 0.02283 Eigenvalues --- 0.02603 0.03040 0.03236 0.03476 0.03668 Eigenvalues --- 0.03727 0.03986 0.04090 0.04529 0.04705 Eigenvalues --- 0.04802 0.04881 0.04945 0.05080 0.05456 Eigenvalues --- 0.05711 0.05963 0.06942 0.08223 0.09064 Eigenvalues --- 0.09226 0.10514 0.10766 0.11236 0.11429 Eigenvalues --- 0.12182 0.12545 0.13738 0.14292 0.14510 Eigenvalues --- 0.15318 0.16115 0.16487 0.16829 0.17446 Eigenvalues --- 0.20410 0.23674 0.24609 0.30028 0.31393 Eigenvalues --- 0.33217 0.33658 0.36286 0.36500 0.38947 Eigenvalues --- 0.40030 0.40089 0.40173 0.40318 0.40556 Eigenvalues --- 0.40640 0.40773 0.40936 0.41168 0.41650 Eigenvalues --- 0.44921 0.50411 0.54152 0.65809 0.78415 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.56065 0.51660 -0.16965 0.16099 0.13815 D11 D82 D18 D79 D8 1 -0.12962 0.12015 -0.11567 -0.11463 0.11302 RFO step: Lambda0=3.374999243D-06 Lambda=-1.97402578D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.03820412 RMS(Int)= 0.00103138 Iteration 2 RMS(Cart)= 0.00120673 RMS(Int)= 0.00033290 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00033289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02369 0.00007 0.00000 0.00029 0.00029 2.02398 R2 2.60275 0.00053 0.00000 0.00577 0.00609 2.60884 R3 2.62464 -0.00098 0.00000 -0.00809 -0.00803 2.61661 R4 2.02444 -0.00052 0.00000 -0.00172 -0.00172 2.02272 R5 2.61392 0.00045 0.00000 0.00158 0.00186 2.61578 R6 2.02142 -0.00022 0.00000 -0.00168 -0.00168 2.01975 R7 2.59446 -0.00242 0.00000 -0.01999 -0.01978 2.57469 R8 3.96919 0.00000 0.00000 0.09128 0.09091 4.06010 R9 2.01897 -0.00007 0.00000 -0.00014 -0.00014 2.01883 R10 2.56246 0.00339 0.00000 0.02219 0.02236 2.58482 R11 4.19072 -0.00166 0.00000 -0.08646 -0.08679 4.10393 R12 2.74547 -0.00009 0.00000 -0.00284 -0.00289 2.74258 R13 2.74015 0.00067 0.00000 0.00480 0.00567 2.74583 R14 2.63708 0.00079 0.00000 -0.00207 -0.00220 2.63489 R15 2.26050 -0.00138 0.00000 -0.00211 -0.00230 2.25820 R16 2.78654 -0.00037 0.00000 0.00627 0.00627 2.79281 R17 5.44909 0.00047 0.00000 -0.05292 -0.05288 5.39621 R18 2.62304 0.00025 0.00000 0.00402 0.00394 2.62697 R19 2.25205 0.00463 0.00000 0.00940 0.00912 2.26118 R20 2.80214 0.00101 0.00000 0.00139 0.00125 2.80338 R21 5.66939 0.00005 0.00000 -0.12809 -0.12827 5.54112 R22 4.44012 -0.00007 0.00000 -0.08443 -0.08410 4.35602 R23 4.34661 0.00007 0.00000 -0.05533 -0.05486 4.29174 R24 2.01528 -0.00015 0.00000 0.00054 0.00054 2.01582 R25 2.62766 0.00027 0.00000 0.00129 0.00108 2.62874 R26 6.81198 0.00065 0.00000 -0.11621 -0.11635 6.69563 R27 2.01712 0.00026 0.00000 -0.00012 -0.00012 2.01700 R28 6.81227 -0.00029 0.00000 -0.09065 -0.09112 6.72115 R29 2.03401 -0.00032 0.00000 -0.00052 0.00024 2.03425 R30 2.04628 -0.00031 0.00000 -0.00212 -0.00212 2.04416 R31 2.03546 0.00003 0.00000 -0.00023 -0.00023 2.03523 R32 2.04489 -0.00014 0.00000 0.00090 0.00090 2.04579 R33 2.03324 -0.00037 0.00000 -0.00371 -0.00353 2.02971 R34 2.03468 -0.00004 0.00000 0.00015 0.00015 2.03482 A1 2.06641 0.00002 0.00000 0.00034 0.00013 2.06653 A2 2.08281 0.00020 0.00000 0.00494 0.00481 2.08763 A3 2.12141 -0.00025 0.00000 -0.00451 -0.00422 2.11718 A4 2.06891 -0.00065 0.00000 -0.00522 -0.00551 2.06340 A5 2.12311 0.00010 0.00000 -0.00249 -0.00197 2.12114 A6 2.08032 0.00055 0.00000 0.00710 0.00683 2.08715 A7 2.08642 0.00028 0.00000 0.00489 0.00456 2.09098 A8 2.18544 0.00018 0.00000 0.01458 0.01422 2.19966 A9 1.72101 0.00022 0.00000 -0.00710 -0.00765 1.71336 A10 1.91138 -0.00042 0.00000 -0.00817 -0.00779 1.90359 A11 1.55064 -0.00036 0.00000 -0.02927 -0.02929 1.52135 A12 1.84143 -0.00004 0.00000 0.00835 0.00881 1.85024 A13 2.10857 -0.00062 0.00000 -0.00207 -0.00228 2.10629 A14 2.19232 -0.00006 0.00000 -0.00534 -0.00549 2.18683 A15 1.70581 0.00013 0.00000 0.01335 0.01284 1.71865 A16 1.90852 0.00066 0.00000 -0.00589 -0.00603 1.90249 A17 1.48983 -0.00014 0.00000 0.01310 0.01338 1.50321 A18 1.85469 0.00000 0.00000 0.00591 0.00607 1.86076 A19 2.11539 0.00051 0.00000 0.00715 0.00620 2.12159 A20 2.12626 -0.00038 0.00000 0.00160 0.00082 2.12707 A21 2.11713 0.00043 0.00000 0.00255 0.00242 2.11954 A22 1.85637 -0.00007 0.00000 -0.00090 -0.00078 1.85559 A23 2.07619 0.00034 0.00000 0.05327 0.05338 2.12957 A24 2.30954 -0.00036 0.00000 -0.00153 -0.00154 2.30800 A25 2.12912 -0.00068 0.00000 -0.01124 -0.01127 2.11784 A26 1.85819 -0.00007 0.00000 0.00134 0.00149 1.85968 A27 2.26321 0.00011 0.00000 -0.03298 -0.03298 2.23024 A28 2.29575 0.00075 0.00000 0.00992 0.00980 2.30555 A29 1.93508 -0.00001 0.00000 -0.00090 -0.00110 1.93398 A30 1.66220 0.00012 0.00000 0.02475 0.02428 1.68647 A31 1.58085 -0.00026 0.00000 -0.01409 -0.01365 1.56720 A32 1.88860 0.00012 0.00000 0.01441 0.01392 1.90253 A33 0.87255 0.00030 0.00000 0.01177 0.01177 0.88431 A34 2.09786 -0.00049 0.00000 -0.01303 -0.01291 2.08495 A35 1.88442 0.00045 0.00000 0.00106 0.00102 1.88544 A36 2.20322 0.00004 0.00000 0.00109 0.00091 2.20414 A37 1.67933 -0.00066 0.00000 -0.03465 -0.03473 1.64460 A38 2.35034 0.00068 0.00000 0.03836 0.03848 2.38882 A39 1.71224 0.00017 0.00000 -0.00057 -0.00102 1.71122 A40 1.93000 -0.00004 0.00000 -0.01525 -0.01513 1.91488 A41 1.55824 0.00005 0.00000 -0.00129 -0.00117 1.55707 A42 0.88851 -0.00004 0.00000 0.01118 0.01089 0.89940 A43 1.87684 -0.00031 0.00000 -0.00228 -0.00234 1.87450 A44 2.07151 0.00029 0.00000 0.00990 0.00988 2.08139 A45 2.20410 -0.00004 0.00000 0.00243 0.00237 2.20647 A46 2.48633 -0.00023 0.00000 -0.02233 -0.02221 2.46412 A47 1.55348 0.00025 0.00000 0.01829 0.01815 1.57164 A48 1.92883 0.00087 0.00000 0.00412 0.00469 1.93352 A49 1.92906 -0.00025 0.00000 -0.00010 -0.00034 1.92872 A50 1.83045 -0.00012 0.00000 -0.00083 -0.00097 1.82948 A51 1.93959 -0.00033 0.00000 -0.00395 -0.00412 1.93547 A52 1.91823 -0.00017 0.00000 0.00418 0.00409 1.92232 A53 1.91471 0.00000 0.00000 -0.00321 -0.00315 1.91156 A54 2.00266 -0.00054 0.00000 0.04464 0.04420 2.04685 A55 0.73618 0.00137 0.00000 0.01770 0.01798 0.75416 A56 2.29448 0.00060 0.00000 0.05257 0.05223 2.34671 A57 1.59085 -0.00074 0.00000 0.03978 0.03931 1.63016 A58 1.92408 0.00044 0.00000 0.00362 0.00364 1.92772 A59 1.92574 -0.00051 0.00000 -0.00058 -0.00127 1.92447 A60 1.82982 0.00021 0.00000 0.00018 0.00061 1.83043 A61 1.94327 -0.00006 0.00000 -0.00002 0.00029 1.94356 A62 1.91886 -0.00026 0.00000 -0.00312 -0.00319 1.91568 A63 1.91889 0.00019 0.00000 -0.00009 -0.00011 1.91878 A64 2.04787 0.00030 0.00000 0.02696 0.02645 2.07431 A65 0.73478 -0.00057 0.00000 0.01959 0.01978 0.75457 A66 2.28624 -0.00019 0.00000 0.02669 0.02639 2.31263 A67 1.64624 0.00043 0.00000 0.01433 0.01395 1.66019 D1 0.01617 -0.00038 0.00000 -0.02095 -0.02105 -0.00488 D2 2.99875 -0.00027 0.00000 -0.02466 -0.02505 2.97371 D3 -2.95463 -0.00014 0.00000 -0.02661 -0.02642 -2.98105 D4 0.02796 -0.00003 0.00000 -0.03033 -0.03042 -0.00247 D5 2.76277 0.00018 0.00000 0.02791 0.02803 2.79079 D6 0.13671 0.00017 0.00000 0.00307 0.00278 0.13949 D7 -1.88723 -0.00006 0.00000 -0.00937 -0.00969 -1.89692 D8 -0.55119 -0.00007 0.00000 0.03317 0.03301 -0.51818 D9 3.10594 -0.00008 0.00000 0.00834 0.00776 3.11370 D10 1.08200 -0.00032 0.00000 -0.00410 -0.00471 1.07729 D11 0.50797 -0.00022 0.00000 0.01364 0.01388 0.52185 D12 -3.08076 -0.00014 0.00000 -0.02611 -0.02552 -3.10628 D13 -1.04881 -0.00005 0.00000 -0.00938 -0.00911 -1.05792 D14 -2.79364 -0.00021 0.00000 0.00880 0.00872 -2.78492 D15 -0.09919 -0.00014 0.00000 -0.03094 -0.03068 -0.12987 D16 1.93276 -0.00005 0.00000 -0.01422 -0.01427 1.91850 D17 -0.10957 -0.00052 0.00000 -0.08238 -0.08228 -0.19185 D18 -2.77875 -0.00069 0.00000 -0.10767 -0.10764 -2.88638 D19 1.85744 -0.00015 0.00000 -0.07600 -0.07622 1.78121 D20 0.97809 -0.00023 0.00000 0.03117 0.03106 1.00916 D21 -0.98092 0.00005 0.00000 0.03866 0.03867 -0.94225 D22 3.05313 0.00008 0.00000 0.04094 0.04081 3.09394 D23 1.49444 -0.00021 0.00000 0.01635 0.01672 1.51117 D24 3.06759 0.00001 0.00000 0.03091 0.03095 3.09853 D25 1.10857 0.00029 0.00000 0.03840 0.03856 1.14713 D26 -1.14056 0.00032 0.00000 0.04069 0.04070 -1.09987 D27 -2.69925 0.00003 0.00000 0.01610 0.01661 -2.68264 D28 -1.29668 -0.00053 0.00000 0.01464 0.01499 -1.28170 D29 3.02749 -0.00025 0.00000 0.02213 0.02260 3.05008 D30 0.77836 -0.00022 0.00000 0.02442 0.02473 0.80309 D31 -0.78033 -0.00051 0.00000 -0.00017 0.00065 -0.77969 D32 0.16095 0.00033 0.00000 0.05961 0.05977 0.22072 D33 2.89802 0.00014 0.00000 0.02448 0.02501 2.92302 D34 -1.80120 0.00019 0.00000 0.03925 0.04006 -1.76114 D35 -1.08999 -0.00058 0.00000 0.02824 0.02836 -1.06164 D36 3.09179 -0.00006 0.00000 0.04131 0.04148 3.13327 D37 0.84509 -0.00002 0.00000 0.04219 0.04260 0.88769 D38 -1.48722 -0.00073 0.00000 0.00664 0.00654 -1.48068 D39 3.08999 0.00007 0.00000 0.02908 0.02907 3.11906 D40 0.98859 0.00058 0.00000 0.04215 0.04220 1.03079 D41 -1.25811 0.00062 0.00000 0.04302 0.04331 -1.21480 D42 2.69276 -0.00009 0.00000 0.00748 0.00725 2.70002 D43 1.19070 -0.00058 0.00000 0.03146 0.03140 1.22210 D44 -0.91070 -0.00006 0.00000 0.04453 0.04453 -0.86617 D45 3.12578 -0.00002 0.00000 0.04541 0.04564 -3.11176 D46 0.79348 -0.00073 0.00000 0.00986 0.00958 0.80306 D47 -1.08499 -0.00025 0.00000 -0.08922 -0.08885 -1.17384 D48 1.06857 -0.00037 0.00000 -0.08716 -0.08685 0.98172 D49 3.13381 -0.00028 0.00000 -0.08746 -0.08726 3.04655 D50 -1.11856 -0.00006 0.00000 0.04835 0.04841 -1.07015 D51 1.03591 -0.00004 0.00000 0.04611 0.04618 1.08209 D52 3.09825 -0.00024 0.00000 0.04181 0.04175 3.14000 D53 -2.99980 0.00036 0.00000 0.01447 0.01403 -2.98577 D54 0.15821 0.00009 0.00000 0.00746 0.00718 0.16539 D55 2.26807 0.00054 0.00000 -0.00196 -0.00175 2.26631 D56 1.83959 0.00020 0.00000 0.02507 0.02494 1.86453 D57 -2.80773 -0.00009 0.00000 0.02156 0.02138 -2.78635 D58 -0.09906 -0.00007 0.00000 -0.00013 0.00017 -0.09890 D59 -1.28303 -0.00012 0.00000 0.01692 0.01700 -1.26604 D60 0.35284 -0.00042 0.00000 0.01341 0.01344 0.36627 D61 3.06150 -0.00039 0.00000 -0.00828 -0.00778 3.05373 D62 -2.09941 -0.00055 0.00000 -0.03521 -0.03474 -2.13414 D63 3.00374 -0.00008 0.00000 -0.01319 -0.01280 2.99094 D64 -0.15320 -0.00006 0.00000 -0.01194 -0.01183 -0.16503 D65 -2.26922 0.00055 0.00000 -0.00301 -0.00327 -2.27248 D66 -1.91536 0.00010 0.00000 0.02897 0.02908 -1.88629 D67 0.08599 0.00003 0.00000 0.01141 0.01149 0.09747 D68 2.73352 -0.00010 0.00000 0.02903 0.02925 2.76277 D69 1.20884 0.00010 0.00000 0.03011 0.02993 1.23877 D70 -3.07300 0.00003 0.00000 0.01255 0.01234 -3.06066 D71 -0.42547 -0.00010 0.00000 0.03017 0.03010 -0.39536 D72 2.02461 -0.00063 0.00000 -0.01599 -0.01634 2.00827 D73 0.07927 -0.00030 0.00000 -0.04945 -0.04958 0.02968 D74 -1.77175 -0.00033 0.00000 -0.04103 -0.04080 -1.81254 D75 1.91211 -0.00030 0.00000 -0.06293 -0.06279 1.84932 D76 -0.82692 -0.00029 0.00000 -0.06016 -0.05965 -0.88657 D77 1.85929 0.00006 0.00000 -0.01535 -0.01595 1.84334 D78 0.00828 0.00004 0.00000 -0.00693 -0.00716 0.00112 D79 -2.59106 0.00007 0.00000 -0.02883 -0.02915 -2.62021 D80 0.95310 0.00007 0.00000 -0.02606 -0.02601 0.92709 D81 -1.74855 -0.00007 0.00000 -0.04319 -0.04339 -1.79194 D82 2.68362 -0.00010 0.00000 -0.03477 -0.03460 2.64902 D83 0.08429 -0.00007 0.00000 -0.05667 -0.05660 0.02769 D84 -2.65473 -0.00006 0.00000 -0.05390 -0.05346 -2.70819 D85 0.97312 0.00000 0.00000 -0.03215 -0.03230 0.94082 D86 -0.87789 -0.00002 0.00000 -0.02373 -0.02351 -0.90141 D87 2.80596 0.00001 0.00000 -0.04563 -0.04551 2.76045 D88 0.06694 0.00001 0.00000 -0.04286 -0.04237 0.02457 D89 3.07327 -0.00016 0.00000 -0.03690 -0.03700 3.03627 D90 -0.52495 -0.00047 0.00000 -0.04307 -0.04276 -0.56771 D91 -1.71744 0.00011 0.00000 -0.02393 -0.02397 -1.74141 D92 0.96753 -0.00020 0.00000 -0.03010 -0.02973 0.93780 D93 1.76129 0.00001 0.00000 -0.03420 -0.03399 1.72730 D94 -1.83693 -0.00029 0.00000 -0.04037 -0.03975 -1.87668 D95 -2.88033 -0.00013 0.00000 -0.02385 -0.02286 -2.90319 D96 0.52968 -0.00027 0.00000 -0.01283 -0.01273 0.51695 D97 -1.62877 0.00000 0.00000 -0.00861 -0.00859 -1.63736 D98 1.78123 -0.00013 0.00000 0.00241 0.00155 1.78278 D99 1.83417 0.00001 0.00000 -0.00714 -0.00677 1.82740 D100 -1.03901 -0.00012 0.00000 0.00387 0.00336 -1.03564 D101 0.14988 0.00001 0.00000 -0.01627 -0.01581 0.13407 D102 -0.14026 -0.00046 0.00000 -0.04472 -0.04563 -0.18589 D103 0.09967 -0.00008 0.00000 -0.01879 -0.01865 0.08101 D104 -1.99848 -0.00006 0.00000 -0.01629 -0.01579 -2.01427 D105 -2.28862 -0.00053 0.00000 -0.04474 -0.04562 -2.33423 D106 -2.04869 -0.00015 0.00000 -0.01881 -0.01864 -2.06733 D107 2.16189 0.00027 0.00000 -0.01246 -0.01185 2.15005 D108 1.87176 -0.00020 0.00000 -0.04091 -0.04167 1.83008 D109 2.11168 0.00018 0.00000 -0.01497 -0.01469 2.09699 D110 -0.07488 0.00004 0.00000 0.05525 0.05561 -0.01928 D111 0.32895 -0.00012 0.00000 0.06890 0.06940 0.39834 D112 -0.07346 -0.00005 0.00000 0.04445 0.04445 -0.02901 D113 2.06748 0.00021 0.00000 0.05945 0.05956 2.12705 D114 2.47131 0.00004 0.00000 0.07310 0.07336 2.54467 D115 2.06891 0.00011 0.00000 0.04865 0.04841 2.11732 D116 -2.08473 -0.00003 0.00000 0.05542 0.05565 -2.02908 D117 -1.68090 -0.00020 0.00000 0.06906 0.06944 -1.61146 D118 -2.08331 -0.00012 0.00000 0.04462 0.04450 -2.03881 Item Value Threshold Converged? Maximum Force 0.004634 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.165417 0.001800 NO RMS Displacement 0.038224 0.001200 NO Predicted change in Energy=-9.176940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698881 -0.700955 0.241213 2 1 0 -1.214994 -1.535906 -0.187299 3 6 0 0.681578 -0.714632 0.246578 4 1 0 1.181050 -1.562614 -0.174333 5 6 0 -1.408506 0.434793 0.593023 6 1 0 -0.992023 1.125421 1.294389 7 6 0 1.415251 0.404597 0.600253 8 1 0 1.025756 1.113601 1.298043 9 8 0 2.780471 0.488864 0.594734 10 8 0 -2.764759 0.564745 0.592145 11 6 0 1.180498 0.962227 -2.097020 12 6 0 -1.111180 0.926100 -2.123457 13 8 0 0.047338 0.393210 -2.676938 14 8 0 -2.188800 0.686365 -2.585001 15 8 0 2.273423 0.760801 -2.536264 16 6 0 0.703537 1.754949 -0.944516 17 1 0 1.321885 2.528413 -0.547896 18 6 0 -0.687374 1.737349 -0.955983 19 1 0 -1.333867 2.504472 -0.591561 20 6 0 -3.630720 -0.432960 -0.012827 21 1 0 -3.429366 -0.525233 -1.066271 22 1 0 -3.517569 -1.385848 0.486493 23 1 0 -4.629601 -0.061490 0.142659 24 6 0 3.601278 -0.521833 -0.046413 25 1 0 3.525038 -1.462904 0.483274 26 1 0 3.320890 -0.629550 -1.077636 27 1 0 4.607752 -0.145478 0.023065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071045 0.000000 3 C 1.380537 2.111806 0.000000 4 H 2.109331 2.396228 1.070379 0.000000 5 C 1.384651 2.128381 2.410322 3.359206 0.000000 6 H 2.128559 3.054141 2.699008 3.755652 1.068803 7 C 2.412615 3.362139 1.384209 2.127146 2.823927 8 H 2.717329 3.774531 2.136931 3.058453 2.623635 9 O 3.694122 4.546978 2.444375 2.712595 4.189326 10 O 2.448060 2.724342 3.692352 4.547808 1.362465 11 C 3.430098 3.952984 2.924590 3.173570 3.770604 12 C 2.899821 3.133841 3.394561 3.904753 2.776518 13 O 3.204628 3.393122 3.190066 3.372474 3.579645 14 O 3.483102 3.411124 4.268455 4.714352 3.282071 15 O 4.322696 4.791821 3.529176 3.488589 4.843069 16 C 3.066626 3.883796 2.741901 3.439102 2.927040 17 H 3.890374 4.804631 3.399783 4.110461 3.624911 18 C 2.716383 3.403448 3.054897 3.871917 2.148512 19 H 3.372163 4.062292 3.889361 4.800008 2.385872 20 C 2.955002 2.661328 4.329266 4.945234 2.461359 21 H 3.032481 2.587952 4.319642 4.809122 2.785459 22 H 2.911055 2.403823 4.259216 4.748153 2.788231 23 H 3.983614 3.733941 5.352197 6.009785 3.290073 24 C 4.313489 4.923887 2.940691 2.637630 5.140228 25 H 4.298913 4.787786 2.949780 2.436528 5.287074 26 H 4.231196 4.710459 2.954108 2.503094 5.127486 27 H 5.340084 5.990151 3.973504 3.713425 6.070990 6 7 8 9 10 6 H 0.000000 7 C 2.606987 0.000000 8 H 2.017816 1.068318 0.000000 9 O 3.889272 1.367830 1.990972 0.000000 10 O 1.987486 4.183085 3.894552 5.545750 0.000000 11 C 4.030897 2.764298 3.401957 3.166943 4.791102 12 C 3.425726 3.751455 4.038355 4.767042 3.199906 13 O 4.169873 3.551238 4.156529 4.264153 4.315579 14 O 4.083469 4.818135 5.059044 5.902829 3.231220 15 O 5.046780 3.271250 4.047598 3.183425 5.933689 16 C 2.878180 2.171704 2.354617 2.878527 3.975801 17 H 3.273617 2.416104 2.344542 2.755511 4.675078 18 C 2.351902 2.935835 2.899053 3.998674 2.843806 19 H 2.361238 3.658900 3.327603 4.732627 2.685360 20 C 3.331680 5.151620 5.078681 6.505557 1.453029 21 H 3.773330 5.206938 5.303194 6.507643 2.092869 22 H 3.652062 5.248938 5.248586 6.572030 2.093489 23 H 3.995900 6.080038 5.890569 7.444221 2.017881 24 C 5.060594 2.460724 3.333995 1.451310 6.489594 25 H 5.268887 2.820008 3.680848 2.091936 6.609445 26 H 5.225672 2.741575 3.734979 2.083200 6.422588 27 H 5.881235 3.290561 4.005190 2.016965 7.428472 11 12 13 14 15 11 C 0.000000 12 C 2.292114 0.000000 13 O 1.394322 1.390135 0.000000 14 O 3.415611 1.196563 2.257146 0.000000 15 O 1.194987 3.413688 2.260612 4.463110 0.000000 16 C 1.477893 2.317345 2.299177 3.492661 2.446740 17 H 2.207422 3.312039 3.273588 4.457337 2.825506 18 C 2.322009 1.483487 2.303952 2.452050 3.495319 19 H 3.311640 2.210782 3.273218 2.830235 4.453628 20 C 5.425700 3.556668 4.616076 3.154061 6.530827 21 H 4.952356 2.932235 3.940211 2.305106 6.027982 22 H 5.853189 4.236467 5.087328 3.936212 6.876100 23 H 6.310420 4.299989 5.480021 3.735896 7.450136 24 C 3.502513 5.349568 4.515246 6.436550 3.099630 25 H 4.246886 5.830686 5.052375 6.832395 3.953354 26 H 2.855552 4.812175 3.784170 5.861780 2.271092 27 H 4.179455 6.201775 5.327060 7.327148 3.580586 16 17 18 19 20 16 C 0.000000 17 H 1.066728 0.000000 18 C 1.391069 2.197598 0.000000 19 H 2.199404 2.656219 1.067350 0.000000 20 C 4.943761 5.795199 3.776648 3.773457 0.000000 21 H 4.721752 5.671672 3.556679 3.714241 1.076477 22 H 5.452534 6.309653 4.454784 4.589700 1.081721 23 H 5.737923 6.527224 4.470346 4.240885 1.076999 24 C 3.793050 3.840718 4.931912 5.814754 7.232622 25 H 4.511544 4.674164 5.482471 6.364299 7.246501 26 H 3.543176 3.774835 4.656521 5.632507 7.035435 27 H 4.448678 4.274648 5.704554 6.534741 8.243565 21 22 23 24 25 21 H 0.000000 22 H 1.777502 0.000000 23 H 1.765540 1.763168 0.000000 24 C 7.104230 7.190862 8.245910 0.000000 25 H 7.186380 7.043029 8.281190 1.082588 0.000000 26 H 6.751072 7.055707 8.063629 1.074077 1.781178 27 H 8.119491 8.232504 9.238509 1.076782 1.766259 26 27 26 H 0.000000 27 H 1.761216 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.712465 1.259375 -0.749033 2 1 0 1.221619 1.121897 -1.681235 3 6 0 -0.667967 1.276325 -0.750999 4 1 0 -1.174364 1.155735 -1.686270 5 6 0 1.429821 1.220178 0.434657 6 1 0 1.021614 1.662020 1.318106 7 6 0 -1.393917 1.252026 0.427323 8 1 0 -0.996117 1.680184 1.321605 9 8 0 -2.758741 1.226847 0.514380 10 8 0 2.786614 1.169911 0.548233 11 6 0 -1.176220 -1.481581 0.078981 12 6 0 1.115015 -1.507231 0.020907 13 8 0 -0.049923 -1.851821 -0.654853 14 8 0 2.188144 -1.871936 -0.362690 15 8 0 -2.273220 -1.825910 -0.246631 16 6 0 -0.687270 -0.650881 1.199263 17 1 0 -1.299171 -0.523089 2.063644 18 6 0 0.703425 -0.663521 1.169593 19 1 0 1.356057 -0.570948 2.009080 20 6 0 3.643576 0.916378 -0.597467 21 1 0 3.434152 -0.049164 -1.024869 22 1 0 3.529694 1.698236 -1.336283 23 1 0 4.645251 0.937661 -0.202345 24 6 0 -3.588806 0.952397 -0.644054 25 1 0 -3.513030 1.758130 -1.363114 26 1 0 -3.316416 0.010286 -1.082085 27 1 0 -4.593014 0.901543 -0.258775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0312752 0.4933668 0.3864810 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.1602720754 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630497247 A.U. after 13 cycles Convg = 0.8368D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001226427 -0.000245965 -0.000233596 2 1 -0.000167285 0.000007726 0.000160273 3 6 -0.002341491 0.000612202 -0.000105472 4 1 0.000596118 -0.000068016 -0.000041240 5 6 0.001437626 0.000883976 -0.000042069 6 1 0.000315131 0.000113456 -0.000134312 7 6 0.004300630 -0.000531753 0.000060344 8 1 -0.000698556 -0.000530936 0.000109240 9 8 -0.002951143 0.001040464 0.000171838 10 8 -0.002569788 -0.000911678 -0.000716375 11 6 -0.001269269 -0.000058480 -0.000921298 12 6 -0.002835886 -0.001346347 -0.000793685 13 8 0.000983189 0.000679343 0.001007886 14 8 0.002178081 0.001466631 0.001733026 15 8 -0.000336151 0.000719218 0.000239559 16 6 -0.000566422 -0.000306176 0.000952210 17 1 0.000251276 -0.000067124 -0.000037895 18 6 0.000894834 -0.000634485 -0.002029866 19 1 0.000178912 -0.000147047 0.000031520 20 6 0.000298564 0.000016353 -0.000372354 21 1 0.000105791 0.000604751 0.000893296 22 1 0.000234438 -0.000250511 0.000535462 23 1 0.000031422 0.000089121 -0.000307979 24 6 -0.000474076 0.000198262 0.000619130 25 1 -0.000226143 0.000260667 -0.000205430 26 1 0.001251063 -0.001375771 -0.000483082 27 1 0.000152707 -0.000217883 -0.000089133 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300630 RMS 0.001039070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002762291 RMS 0.000389334 Search for a saddle point. Step number 39 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05371 0.00076 0.00159 0.00272 0.00643 Eigenvalues --- 0.00857 0.00957 0.01185 0.01488 0.01595 Eigenvalues --- 0.01822 0.01939 0.02018 0.02038 0.02289 Eigenvalues --- 0.02604 0.03055 0.03263 0.03532 0.03667 Eigenvalues --- 0.03732 0.03998 0.04099 0.04536 0.04719 Eigenvalues --- 0.04803 0.04898 0.04948 0.05104 0.05457 Eigenvalues --- 0.05678 0.05984 0.06944 0.08238 0.09065 Eigenvalues --- 0.09280 0.10503 0.10754 0.11258 0.11454 Eigenvalues --- 0.12211 0.12571 0.13756 0.14308 0.14550 Eigenvalues --- 0.15398 0.16161 0.16625 0.16870 0.17443 Eigenvalues --- 0.20454 0.23682 0.24646 0.30060 0.31482 Eigenvalues --- 0.33411 0.33635 0.36309 0.36478 0.38954 Eigenvalues --- 0.40033 0.40089 0.40174 0.40321 0.40558 Eigenvalues --- 0.40641 0.40774 0.40937 0.41173 0.41651 Eigenvalues --- 0.44938 0.50432 0.54191 0.66201 0.78727 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.55866 0.51883 -0.16908 0.16150 0.13988 D11 D82 D79 D8 D18 1 -0.12882 0.12105 -0.11346 0.11339 -0.11321 RFO step: Lambda0=4.492742527D-06 Lambda=-2.90023030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01274996 RMS(Int)= 0.00014528 Iteration 2 RMS(Cart)= 0.00015355 RMS(Int)= 0.00006507 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02398 0.00001 0.00000 -0.00021 -0.00021 2.02378 R2 2.60884 -0.00092 0.00000 -0.00325 -0.00318 2.60566 R3 2.61661 0.00019 0.00000 0.00021 0.00025 2.61686 R4 2.02272 0.00035 0.00000 0.00131 0.00131 2.02404 R5 2.61578 0.00013 0.00000 0.00008 0.00011 2.61588 R6 2.01975 0.00011 0.00000 -0.00016 -0.00016 2.01959 R7 2.57469 0.00186 0.00000 0.00662 0.00670 2.58139 R8 4.06010 -0.00049 0.00000 -0.00244 -0.00249 4.05761 R9 2.01883 -0.00003 0.00000 0.00030 0.00030 2.01913 R10 2.58482 -0.00244 0.00000 -0.01243 -0.01233 2.57249 R11 4.10393 0.00011 0.00000 -0.00117 -0.00123 4.10270 R12 2.74258 0.00059 0.00000 0.00199 0.00208 2.74466 R13 2.74583 -0.00089 0.00000 -0.00294 -0.00291 2.74292 R14 2.63489 -0.00099 0.00000 -0.00494 -0.00496 2.62993 R15 2.25820 -0.00024 0.00000 0.00049 0.00051 2.25871 R16 2.79281 -0.00042 0.00000 -0.00072 -0.00067 2.79214 R17 5.39621 0.00030 0.00000 0.06199 0.06194 5.45815 R18 2.62697 0.00002 0.00000 0.00221 0.00218 2.62915 R19 2.26118 -0.00276 0.00000 -0.00329 -0.00327 2.25791 R20 2.80338 -0.00077 0.00000 -0.00583 -0.00579 2.79759 R21 5.54112 -0.00023 0.00000 -0.00628 -0.00635 5.53477 R22 4.35602 -0.00002 0.00000 -0.01482 -0.01471 4.34131 R23 4.29174 0.00037 0.00000 0.04198 0.04210 4.33384 R24 2.01582 0.00008 0.00000 0.00004 0.00004 2.01587 R25 2.62874 -0.00071 0.00000 -0.00230 -0.00235 2.62639 R26 6.69563 -0.00010 0.00000 0.03990 0.03977 6.73540 R27 2.01700 -0.00020 0.00000 -0.00052 -0.00052 2.01648 R28 6.72115 -0.00004 0.00000 0.02363 0.02355 6.74470 R29 2.03425 -0.00069 0.00000 -0.00314 -0.00314 2.03111 R30 2.04416 0.00049 0.00000 0.00103 0.00103 2.04519 R31 2.03523 -0.00004 0.00000 0.00025 0.00025 2.03548 R32 2.04579 -0.00031 0.00000 -0.00080 -0.00080 2.04499 R33 2.02971 0.00021 0.00000 0.00217 0.00224 2.03196 R34 2.03482 0.00006 0.00000 0.00003 0.00003 2.03486 A1 2.06653 0.00025 0.00000 0.00045 0.00043 2.06696 A2 2.08763 -0.00014 0.00000 -0.00218 -0.00220 2.08543 A3 2.11718 -0.00010 0.00000 0.00180 0.00184 2.11902 A4 2.06340 0.00033 0.00000 0.00333 0.00331 2.06671 A5 2.12114 0.00029 0.00000 0.00123 0.00126 2.12240 A6 2.08715 -0.00061 0.00000 -0.00401 -0.00403 2.08313 A7 2.09098 -0.00004 0.00000 0.00222 0.00221 2.09319 A8 2.19966 -0.00027 0.00000 -0.00632 -0.00629 2.19337 A9 1.71336 -0.00002 0.00000 0.00164 0.00153 1.71489 A10 1.90359 0.00033 0.00000 0.00258 0.00257 1.90616 A11 1.52135 -0.00016 0.00000 -0.00291 -0.00285 1.51849 A12 1.85024 0.00016 0.00000 0.00527 0.00529 1.85553 A13 2.10629 -0.00042 0.00000 -0.01300 -0.01304 2.09325 A14 2.18683 0.00051 0.00000 0.00863 0.00861 2.19544 A15 1.71865 -0.00030 0.00000 -0.00587 -0.00597 1.71268 A16 1.90249 -0.00004 0.00000 0.00792 0.00796 1.91045 A17 1.50321 0.00011 0.00000 0.00059 0.00060 1.50380 A18 1.86076 0.00001 0.00000 -0.00429 -0.00420 1.85656 A19 2.12159 0.00001 0.00000 -0.00015 -0.00031 2.12128 A20 2.12707 -0.00007 0.00000 -0.00141 -0.00147 2.12560 A21 2.11954 0.00032 0.00000 0.00150 0.00147 2.12101 A22 1.85559 0.00000 0.00000 0.00132 0.00133 1.85692 A23 2.12957 -0.00011 0.00000 0.01421 0.01421 2.14378 A24 2.30800 -0.00032 0.00000 -0.00284 -0.00283 2.30517 A25 2.11784 0.00096 0.00000 0.00640 0.00636 2.12420 A26 1.85968 -0.00036 0.00000 -0.00327 -0.00326 1.85642 A27 2.23024 0.00004 0.00000 -0.01186 -0.01187 2.21836 A28 2.30555 -0.00060 0.00000 -0.00308 -0.00306 2.30249 A29 1.93398 0.00016 0.00000 0.00076 0.00074 1.93472 A30 1.68647 0.00005 0.00000 0.00018 0.00007 1.68654 A31 1.56720 -0.00004 0.00000 -0.00331 -0.00331 1.56389 A32 1.90253 0.00009 0.00000 0.00308 0.00314 1.90567 A33 0.88431 -0.00008 0.00000 -0.00326 -0.00327 0.88104 A34 2.08495 0.00006 0.00000 0.00039 0.00044 2.08538 A35 1.88544 -0.00012 0.00000 -0.00356 -0.00357 1.88187 A36 2.20414 0.00002 0.00000 0.00333 0.00332 2.20746 A37 1.64460 0.00004 0.00000 -0.01469 -0.01472 1.62988 A38 2.38882 -0.00005 0.00000 0.01077 0.01080 2.39962 A39 1.71122 -0.00019 0.00000 -0.00989 -0.00998 1.70124 A40 1.91488 0.00004 0.00000 -0.00105 -0.00104 1.91383 A41 1.55707 -0.00003 0.00000 0.00321 0.00323 1.56030 A42 0.89940 -0.00014 0.00000 -0.00185 -0.00186 0.89754 A43 1.87450 0.00031 0.00000 0.00473 0.00473 1.87923 A44 2.08139 -0.00014 0.00000 -0.00163 -0.00160 2.07978 A45 2.20647 -0.00010 0.00000 0.00010 0.00008 2.20655 A46 2.46412 0.00005 0.00000 -0.00624 -0.00621 2.45791 A47 1.57164 -0.00001 0.00000 0.00626 0.00625 1.57789 A48 1.93352 -0.00036 0.00000 -0.00323 -0.00338 1.93014 A49 1.92872 -0.00001 0.00000 0.00031 0.00034 1.92906 A50 1.82948 0.00009 0.00000 -0.00016 -0.00010 1.82938 A51 1.93547 0.00039 0.00000 0.00588 0.00592 1.94140 A52 1.92232 -0.00019 0.00000 -0.00419 -0.00416 1.91816 A53 1.91156 0.00006 0.00000 0.00098 0.00097 1.91253 A54 2.04685 0.00037 0.00000 -0.00576 -0.00590 2.04095 A55 0.75416 -0.00087 0.00000 -0.00724 -0.00726 0.74690 A56 2.34671 -0.00046 0.00000 -0.00613 -0.00625 2.34046 A57 1.63016 0.00050 0.00000 -0.00104 -0.00111 1.62905 A58 1.92772 -0.00021 0.00000 -0.00143 -0.00146 1.92626 A59 1.92447 0.00031 0.00000 0.00324 0.00316 1.92763 A60 1.83043 0.00015 0.00000 0.00052 0.00059 1.83102 A61 1.94356 -0.00014 0.00000 -0.00199 -0.00193 1.94163 A62 1.91568 0.00009 0.00000 0.00079 0.00078 1.91645 A63 1.91878 -0.00018 0.00000 -0.00096 -0.00099 1.91779 A64 2.07431 -0.00058 0.00000 -0.01665 -0.01669 2.05763 A65 0.75457 -0.00019 0.00000 -0.00671 -0.00661 0.74796 A66 2.31263 -0.00067 0.00000 -0.00617 -0.00660 2.30602 A67 1.66019 -0.00052 0.00000 -0.01506 -0.01497 1.64521 D1 -0.00488 0.00014 0.00000 0.00424 0.00425 -0.00063 D2 2.97371 0.00019 0.00000 0.00772 0.00771 2.98142 D3 -2.98105 0.00012 0.00000 0.00401 0.00405 -2.97700 D4 -0.00247 0.00017 0.00000 0.00748 0.00751 0.00504 D5 2.79079 0.00014 0.00000 -0.00368 -0.00366 2.78714 D6 0.13949 -0.00001 0.00000 -0.00056 -0.00060 0.13889 D7 -1.89692 -0.00006 0.00000 -0.00576 -0.00574 -1.90266 D8 -0.51818 0.00020 0.00000 -0.00318 -0.00320 -0.52139 D9 3.11370 0.00005 0.00000 -0.00006 -0.00015 3.11355 D10 1.07729 -0.00001 0.00000 -0.00527 -0.00529 1.07200 D11 0.52185 -0.00011 0.00000 -0.00970 -0.00963 0.51222 D12 -3.10628 -0.00001 0.00000 0.00136 0.00141 -3.10487 D13 -1.05792 0.00001 0.00000 -0.00489 -0.00488 -1.06280 D14 -2.78492 0.00003 0.00000 -0.00550 -0.00546 -2.79038 D15 -0.12987 0.00013 0.00000 0.00556 0.00558 -0.12429 D16 1.91850 0.00015 0.00000 -0.00069 -0.00071 1.91779 D17 -0.19185 0.00015 0.00000 0.00426 0.00427 -0.18758 D18 -2.88638 0.00009 0.00000 0.00688 0.00683 -2.87955 D19 1.78121 0.00010 0.00000 0.00741 0.00728 1.78849 D20 1.00916 0.00021 0.00000 0.01026 0.01024 1.01940 D21 -0.94225 -0.00005 0.00000 0.00974 0.00973 -0.93252 D22 3.09394 0.00005 0.00000 0.00848 0.00848 3.10242 D23 1.51117 0.00004 0.00000 0.00299 0.00302 1.51418 D24 3.09853 0.00015 0.00000 0.01215 0.01212 3.11066 D25 1.14713 -0.00012 0.00000 0.01162 0.01161 1.15874 D26 -1.09987 -0.00001 0.00000 0.01036 0.01036 -1.08951 D27 -2.68264 -0.00002 0.00000 0.00487 0.00489 -2.67775 D28 -1.28170 0.00046 0.00000 0.01425 0.01423 -1.26747 D29 3.05008 0.00019 0.00000 0.01372 0.01372 3.06380 D30 0.80309 0.00029 0.00000 0.01246 0.01246 0.81555 D31 -0.77969 0.00028 0.00000 0.00697 0.00700 -0.77269 D32 0.22072 -0.00024 0.00000 -0.02904 -0.02903 0.19170 D33 2.92302 -0.00027 0.00000 -0.02413 -0.02401 2.89902 D34 -1.76114 -0.00016 0.00000 -0.02255 -0.02241 -1.78355 D35 -1.06164 -0.00007 0.00000 0.01075 0.01077 -1.05087 D36 3.13327 -0.00013 0.00000 0.01078 0.01076 -3.13915 D37 0.88769 -0.00015 0.00000 0.00776 0.00773 0.89542 D38 -1.48068 -0.00004 0.00000 -0.00525 -0.00533 -1.48602 D39 3.11906 0.00035 0.00000 0.02387 0.02391 -3.14021 D40 1.03079 0.00029 0.00000 0.02390 0.02390 1.05469 D41 -1.21480 0.00026 0.00000 0.02088 0.02087 -1.19393 D42 2.70002 0.00038 0.00000 0.00787 0.00781 2.70782 D43 1.22210 0.00036 0.00000 0.01556 0.01556 1.23767 D44 -0.86617 0.00030 0.00000 0.01559 0.01555 -0.85062 D45 -3.11176 0.00028 0.00000 0.01257 0.01253 -3.09923 D46 0.80306 0.00039 0.00000 -0.00044 -0.00054 0.80252 D47 -1.17384 0.00020 0.00000 0.02895 0.02904 -1.14480 D48 0.98172 0.00009 0.00000 0.02768 0.02777 1.00949 D49 3.04655 0.00012 0.00000 0.02845 0.02852 3.07507 D50 -1.07015 0.00004 0.00000 -0.02688 -0.02687 -1.09702 D51 1.08209 0.00028 0.00000 -0.02139 -0.02143 1.06067 D52 3.14000 0.00039 0.00000 -0.02017 -0.02017 3.11983 D53 -2.98577 0.00003 0.00000 -0.00170 -0.00177 -2.98754 D54 0.16539 0.00009 0.00000 0.00044 0.00042 0.16581 D55 2.26631 -0.00006 0.00000 0.00128 0.00127 2.26759 D56 1.86453 -0.00007 0.00000 0.00193 0.00194 1.86647 D57 -2.78635 -0.00008 0.00000 -0.00175 -0.00179 -2.78814 D58 -0.09890 -0.00015 0.00000 -0.00056 -0.00056 -0.09945 D59 -1.26604 -0.00001 0.00000 0.00435 0.00442 -1.26161 D60 0.36627 -0.00002 0.00000 0.00068 0.00069 0.36696 D61 3.05373 -0.00009 0.00000 0.00186 0.00192 3.05565 D62 -2.13414 0.00024 0.00000 0.02346 0.02345 -2.11069 D63 2.99094 -0.00013 0.00000 -0.00302 -0.00295 2.98798 D64 -0.16503 0.00002 0.00000 0.00016 0.00019 -0.16484 D65 -2.27248 -0.00005 0.00000 -0.00854 -0.00859 -2.28107 D66 -1.88629 -0.00019 0.00000 0.00329 0.00333 -1.88296 D67 0.09747 -0.00013 0.00000 -0.00047 -0.00049 0.09698 D68 2.76277 -0.00002 0.00000 0.00550 0.00553 2.76831 D69 1.23877 0.00000 0.00000 0.00706 0.00703 1.24579 D70 -3.06066 0.00006 0.00000 0.00330 0.00321 -3.05745 D71 -0.39536 0.00017 0.00000 0.00927 0.00924 -0.38613 D72 2.00827 0.00013 0.00000 -0.01582 -0.01593 1.99234 D73 0.02968 0.00004 0.00000 -0.00916 -0.00915 0.02054 D74 -1.81254 0.00009 0.00000 0.00043 0.00056 -1.81199 D75 1.84932 -0.00002 0.00000 -0.00563 -0.00559 1.84372 D76 -0.88657 0.00025 0.00000 -0.00785 -0.00780 -0.89437 D77 1.84334 0.00009 0.00000 -0.00921 -0.00931 1.83403 D78 0.00112 0.00014 0.00000 0.00038 0.00039 0.00151 D79 -2.62021 0.00003 0.00000 -0.00568 -0.00576 -2.62597 D80 0.92709 0.00029 0.00000 -0.00790 -0.00796 0.91913 D81 -1.79194 0.00001 0.00000 -0.00910 -0.00913 -1.80107 D82 2.64902 0.00007 0.00000 0.00050 0.00057 2.64959 D83 0.02769 -0.00004 0.00000 -0.00557 -0.00558 0.02212 D84 -2.70819 0.00022 0.00000 -0.00778 -0.00779 -2.71598 D85 0.94082 0.00003 0.00000 -0.01497 -0.01504 0.92578 D86 -0.90141 0.00009 0.00000 -0.00538 -0.00533 -0.90674 D87 2.76045 -0.00002 0.00000 -0.01144 -0.01148 2.74897 D88 0.02457 0.00024 0.00000 -0.01366 -0.01369 0.01088 D89 3.03627 0.00029 0.00000 -0.02368 -0.02381 3.01246 D90 -0.56771 0.00019 0.00000 0.00754 0.00765 -0.56006 D91 -1.74141 0.00019 0.00000 -0.01627 -0.01632 -1.75772 D92 0.93780 0.00010 0.00000 0.01496 0.01514 0.95294 D93 1.72730 0.00017 0.00000 -0.01286 -0.01288 1.71443 D94 -1.87668 0.00008 0.00000 0.01836 0.01858 -1.85809 D95 -2.90319 -0.00033 0.00000 -0.01291 -0.01293 -2.91611 D96 0.51695 0.00017 0.00000 -0.01882 -0.01888 0.49807 D97 -1.63736 -0.00053 0.00000 -0.01025 -0.01031 -1.64768 D98 1.78278 -0.00003 0.00000 -0.01616 -0.01627 1.76651 D99 1.82740 -0.00030 0.00000 -0.01201 -0.01205 1.81536 D100 -1.03564 0.00020 0.00000 -0.01792 -0.01800 -1.05364 D101 0.13407 0.00014 0.00000 0.02761 0.02754 0.16161 D102 -0.18589 0.00019 0.00000 0.03041 0.03035 -0.15554 D103 0.08101 0.00029 0.00000 0.02100 0.02098 0.10199 D104 -2.01427 0.00013 0.00000 0.02535 0.02533 -1.98894 D105 -2.33423 0.00019 0.00000 0.02814 0.02814 -2.30609 D106 -2.06733 0.00028 0.00000 0.01874 0.01877 -2.04856 D107 2.15005 -0.00008 0.00000 0.02303 0.02299 2.17304 D108 1.83008 -0.00003 0.00000 0.02583 0.02580 1.85589 D109 2.09699 0.00007 0.00000 0.01642 0.01643 2.11342 D110 -0.01928 0.00019 0.00000 -0.02336 -0.02328 -0.04256 D111 0.39834 -0.00005 0.00000 -0.04621 -0.04610 0.35224 D112 -0.02901 0.00024 0.00000 -0.01185 -0.01185 -0.04086 D113 2.12705 0.00004 0.00000 -0.02429 -0.02426 2.10279 D114 2.54467 -0.00020 0.00000 -0.04714 -0.04707 2.49759 D115 2.11732 0.00009 0.00000 -0.01278 -0.01283 2.10449 D116 -2.02908 -0.00007 0.00000 -0.02529 -0.02524 -2.05432 D117 -1.61146 -0.00030 0.00000 -0.04814 -0.04806 -1.65952 D118 -2.03881 -0.00002 0.00000 -0.01378 -0.01381 -2.05262 Item Value Threshold Converged? Maximum Force 0.002762 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.060481 0.001800 NO RMS Displacement 0.012744 0.001200 NO Predicted change in Energy=-1.485136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697105 -0.694887 0.234089 2 1 0 -1.215882 -1.529382 -0.191813 3 6 0 0.681663 -0.710358 0.235532 4 1 0 1.182299 -1.556783 -0.188885 5 6 0 -1.406482 0.441013 0.586433 6 1 0 -0.991922 1.132336 1.288125 7 6 0 1.419275 0.404758 0.594196 8 1 0 1.018413 1.107205 1.292425 9 8 0 2.777440 0.496856 0.587264 10 8 0 -2.767069 0.562644 0.585701 11 6 0 1.168207 0.953284 -2.102765 12 6 0 -1.123192 0.937983 -2.115750 13 8 0 0.029145 0.393189 -2.673426 14 8 0 -2.206342 0.712581 -2.566979 15 8 0 2.258047 0.740311 -2.544959 16 6 0 0.706475 1.754059 -0.950079 17 1 0 1.335030 2.522041 -0.558826 18 6 0 -0.683319 1.747200 -0.956731 19 1 0 -1.322519 2.518080 -0.588193 20 6 0 -3.624388 -0.443855 -0.013291 21 1 0 -3.438646 -0.518694 -1.069288 22 1 0 -3.488390 -1.398924 0.477271 23 1 0 -4.626904 -0.089349 0.158458 24 6 0 3.604965 -0.523303 -0.032399 25 1 0 3.510557 -1.460107 0.501045 26 1 0 3.346236 -0.637806 -1.069772 27 1 0 4.612514 -0.153587 0.055070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070936 0.000000 3 C 1.378856 2.110474 0.000000 4 H 2.110434 2.398339 1.071074 0.000000 5 C 1.384785 2.127076 2.410215 3.360668 0.000000 6 H 2.129942 3.053705 2.702658 3.760340 1.068718 7 C 2.412044 3.361957 1.384266 2.125327 2.826000 8 H 2.703814 3.761199 2.129309 3.052534 2.611963 9 O 3.690183 4.545242 2.444046 2.713727 4.184295 10 O 2.447399 2.717955 3.692818 4.548566 1.366013 11 C 3.414198 3.936908 2.910681 3.156513 3.758089 12 C 2.893019 3.130178 3.391616 3.905375 2.762069 13 O 3.188259 3.377095 3.178936 3.362306 3.562301 14 O 3.479187 3.413037 4.268419 4.721041 3.264587 15 O 4.303002 4.770428 3.510065 3.461930 4.829489 16 C 3.060985 3.879614 2.734893 3.430379 2.923961 17 H 3.886761 4.801654 3.392094 4.098413 3.627421 18 C 2.716990 3.406569 3.053566 3.871230 2.147195 19 H 3.374974 4.068223 3.888198 4.799799 2.387677 20 C 2.948423 2.647855 4.321459 4.936970 2.462065 21 H 3.040704 2.594635 4.326227 4.817247 2.791440 22 H 2.888958 2.372548 4.233427 4.720595 2.780580 23 H 3.976897 3.719066 5.345323 6.001736 3.291741 24 C 4.313730 4.927288 2.941508 2.638537 5.140764 25 H 4.285003 4.777455 2.938581 2.430254 5.272459 26 H 4.248755 4.730607 2.968001 2.510599 5.147348 27 H 5.340141 5.993660 3.974185 3.714142 6.071590 6 7 8 9 10 6 H 0.000000 7 C 2.612428 0.000000 8 H 2.010497 1.068478 0.000000 9 O 3.886275 1.361302 1.990969 0.000000 10 O 1.992258 4.189328 3.889200 5.544899 0.000000 11 C 4.024470 2.763605 3.401977 3.167683 4.781929 12 C 3.411946 3.753967 4.028742 4.766110 3.184501 13 O 4.157259 3.551048 4.149270 4.265673 4.297608 14 O 4.063599 4.820050 5.044776 5.902023 3.205664 15 O 5.040686 3.266562 4.049298 3.184314 5.923207 16 C 2.877613 2.171056 2.354687 2.869300 3.980401 17 H 3.279820 2.412353 2.351412 2.737782 4.687898 18 C 2.347909 2.937419 2.892091 3.990506 2.850313 19 H 2.355876 3.658088 3.317718 4.719821 2.699718 20 C 3.332857 5.150506 5.066189 6.498385 1.451491 21 H 3.777533 5.217215 5.299680 6.512698 2.087893 22 H 3.646520 5.229925 5.220769 6.547267 2.092799 23 H 3.997718 6.081963 5.881090 7.439880 2.016585 24 C 5.061254 2.455842 3.332262 1.452413 6.493392 25 H 5.254767 2.803544 3.664444 2.091553 6.596004 26 H 5.245255 2.751165 3.747505 2.087283 6.446252 27 H 5.880793 3.286211 4.004773 2.018366 7.433222 11 12 13 14 15 11 C 0.000000 12 C 2.291487 0.000000 13 O 1.391697 1.391288 0.000000 14 O 3.414823 1.194834 2.260696 0.000000 15 O 1.195259 3.414098 2.259424 4.464530 0.000000 16 C 1.477539 2.317854 2.297970 3.490494 2.445138 17 H 2.207391 3.313021 3.272442 4.455125 2.823340 18 C 2.317724 1.480421 2.299563 2.446004 3.491121 19 H 3.308509 2.206778 3.269611 2.820739 4.450826 20 C 5.411734 3.547646 4.596223 3.141579 6.512651 21 H 4.945492 2.928876 3.928150 2.297322 6.017890 22 H 5.820083 4.216521 5.050902 3.920402 6.836061 23 H 6.307418 4.301561 5.470941 3.732320 7.443073 24 C 3.522004 5.369466 4.538883 6.459318 3.118311 25 H 4.253338 5.836958 5.062825 6.842242 3.960904 26 H 2.888330 4.853140 3.825931 5.907309 2.293368 27 H 4.212442 6.229150 5.361989 7.356779 3.619768 16 17 18 19 20 16 C 0.000000 17 H 1.066751 0.000000 18 C 1.389827 2.198281 0.000000 19 H 2.198069 2.657714 1.067077 0.000000 20 C 4.946187 5.804306 3.786910 3.795019 0.000000 21 H 4.728810 5.682836 3.569141 3.732485 1.074817 22 H 5.438338 6.301813 4.452290 4.600992 1.082268 23 H 5.750820 6.548168 4.490926 4.274942 1.077131 24 C 3.798652 3.834561 4.939530 5.817131 7.229814 25 H 4.505496 4.659802 5.477274 6.353821 7.225285 26 H 3.564222 3.780298 4.683839 5.655865 7.052898 27 H 4.461679 4.275250 5.716869 6.540353 8.242298 21 22 23 24 25 21 H 0.000000 22 H 1.780203 0.000000 23 H 1.761719 1.764325 0.000000 24 C 7.119523 7.165344 8.245508 0.000000 25 H 7.186350 6.999255 8.259213 1.082163 0.000000 26 H 6.785927 7.048742 8.085809 1.075264 1.780631 27 H 8.137485 8.206934 9.240219 1.076799 1.766408 26 27 26 H 0.000000 27 H 1.761589 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.701992 1.256921 -0.743453 2 1 0 1.213392 1.126413 -1.675301 3 6 0 -0.676831 1.265861 -0.747015 4 1 0 -1.184884 1.142520 -1.681825 5 6 0 1.420402 1.217100 0.439734 6 1 0 1.013431 1.654866 1.325677 7 6 0 -1.405475 1.241451 0.429707 8 1 0 -0.996991 1.670817 1.318769 9 8 0 -2.763015 1.207260 0.524899 10 8 0 2.781753 1.174146 0.543988 11 6 0 -1.162187 -1.487046 0.064155 12 6 0 1.128983 -1.498495 0.027857 13 8 0 -0.029308 -1.845225 -0.660492 14 8 0 2.208688 -1.853169 -0.341024 15 8 0 -2.255284 -1.833280 -0.273342 16 6 0 -0.690255 -0.660484 1.194287 17 1 0 -1.312019 -0.540767 2.052794 18 6 0 0.699422 -0.667064 1.174960 19 1 0 1.345296 -0.572074 2.019043 20 6 0 3.629807 0.935702 -0.609605 21 1 0 3.439099 -0.037407 -1.024238 22 1 0 3.489532 1.711887 -1.350661 23 1 0 4.635379 0.980236 -0.226133 24 6 0 -3.599931 0.956825 -0.635428 25 1 0 -3.509504 1.767140 -1.346968 26 1 0 -3.346367 0.013477 -1.084864 27 1 0 -4.604616 0.920409 -0.249711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0346870 0.4934343 0.3870638 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.9856123376 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630627739 A.U. after 12 cycles Convg = 0.5863D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040600 -0.000088153 -0.000030137 2 1 0.000042714 0.000015759 -0.000053421 3 6 0.000907189 -0.000717467 -0.000184236 4 1 -0.000164703 -0.000024845 -0.000033882 5 6 -0.000799237 0.000032583 0.000056839 6 1 -0.000100954 0.000084667 0.000026246 7 6 -0.002139887 0.000369365 0.000386096 8 1 0.000285735 0.000124810 0.000176539 9 8 0.001450070 -0.000092123 -0.000249985 10 8 0.000670105 0.000276873 0.000120246 11 6 0.000730539 0.000096836 -0.000139666 12 6 0.000188143 0.000153977 -0.000129120 13 8 -0.000994963 -0.000477937 -0.000407367 14 8 0.000273370 0.000062950 -0.000282216 15 8 -0.000248541 0.000473669 0.000060596 16 6 -0.000220461 -0.000216776 0.000229470 17 1 0.000019004 0.000002507 -0.000026451 18 6 -0.000229957 0.000444137 0.000002955 19 1 0.000073069 0.000050534 0.000165641 20 6 -0.000516124 0.000270570 0.000312966 21 1 0.000479431 -0.000481254 -0.000119078 22 1 -0.000045683 -0.000021894 -0.000054381 23 1 -0.000026089 -0.000061545 0.000067533 24 6 -0.000304265 0.000492714 -0.000169365 25 1 -0.000098182 0.000044482 -0.000013978 26 1 0.000696559 -0.000682279 0.000209279 27 1 0.000032516 -0.000132158 0.000078880 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139887 RMS 0.000430507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001166414 RMS 0.000149672 Search for a saddle point. Step number 40 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 34 35 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05355 -0.00062 0.00174 0.00287 0.00623 Eigenvalues --- 0.00854 0.00963 0.01151 0.01501 0.01591 Eigenvalues --- 0.01852 0.01932 0.01992 0.02035 0.02259 Eigenvalues --- 0.02594 0.02949 0.03262 0.03491 0.03663 Eigenvalues --- 0.03721 0.04028 0.04097 0.04527 0.04708 Eigenvalues --- 0.04796 0.04891 0.04945 0.05137 0.05457 Eigenvalues --- 0.05675 0.05978 0.06941 0.08226 0.09038 Eigenvalues --- 0.09288 0.10468 0.10751 0.11255 0.11470 Eigenvalues --- 0.12201 0.12574 0.13779 0.14291 0.14561 Eigenvalues --- 0.15379 0.16153 0.16590 0.16889 0.17426 Eigenvalues --- 0.20420 0.23663 0.24688 0.30069 0.31492 Eigenvalues --- 0.33452 0.33586 0.36322 0.36497 0.38946 Eigenvalues --- 0.40032 0.40086 0.40174 0.40320 0.40558 Eigenvalues --- 0.40640 0.40774 0.40936 0.41173 0.41644 Eigenvalues --- 0.44927 0.50428 0.54178 0.66122 0.78605 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.55704 0.52021 -0.16775 0.15992 0.14226 D11 D82 D79 D8 D60 1 -0.12900 0.12155 -0.11309 0.11231 -0.11025 RFO step: Lambda0=2.382453797D-08 Lambda=-7.42513303D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.03768161 RMS(Int)= 0.00191755 Iteration 2 RMS(Cart)= 0.00191458 RMS(Int)= 0.00080690 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00080688 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02378 -0.00001 0.00000 -0.00032 -0.00032 2.02345 R2 2.60566 0.00024 0.00000 0.00224 0.00298 2.60864 R3 2.61686 0.00044 0.00000 0.00440 0.00493 2.62180 R4 2.02404 -0.00004 0.00000 -0.00149 -0.00149 2.02254 R5 2.61588 0.00019 0.00000 0.00238 0.00261 2.61849 R6 2.01959 0.00003 0.00000 -0.00020 -0.00020 2.01938 R7 2.58139 -0.00045 0.00000 -0.01259 -0.01213 2.56926 R8 4.05761 0.00015 0.00000 0.02803 0.02771 4.08532 R9 2.01913 0.00009 0.00000 0.00087 0.00087 2.02000 R10 2.57249 0.00117 0.00000 0.02950 0.03132 2.60381 R11 4.10270 0.00001 0.00000 -0.05436 -0.05416 4.04855 R12 2.74466 -0.00026 0.00000 -0.00351 -0.00213 2.74253 R13 2.74292 0.00018 0.00000 0.00430 0.00447 2.74739 R14 2.62993 0.00077 0.00000 0.00926 0.00893 2.63886 R15 2.25871 -0.00023 0.00000 -0.00256 -0.00094 2.25777 R16 2.79214 0.00023 0.00000 0.01211 0.01346 2.80561 R17 5.45815 0.00021 0.00000 0.17924 0.17806 5.63621 R18 2.62915 -0.00016 0.00000 -0.00002 -0.00028 2.62888 R19 2.25791 -0.00010 0.00000 0.00161 0.00174 2.25965 R20 2.79759 0.00032 0.00000 0.00209 0.00239 2.79998 R21 5.53477 -0.00004 0.00000 0.01957 0.01926 5.55403 R22 4.34131 0.00032 0.00000 0.02442 0.02433 4.36564 R23 4.33384 0.00020 0.00000 0.12523 0.12681 4.46064 R24 2.01587 0.00000 0.00000 0.00063 0.00063 2.01650 R25 2.62639 0.00006 0.00000 0.00054 0.00015 2.62654 R26 6.73540 0.00032 0.00000 0.11669 0.11408 6.84948 R27 2.01648 0.00005 0.00000 -0.00014 -0.00014 2.01635 R28 6.74470 -0.00012 0.00000 0.05004 0.04997 6.79467 R29 2.03111 0.00041 0.00000 0.00410 0.00411 2.03522 R30 2.04519 -0.00001 0.00000 -0.00026 -0.00026 2.04493 R31 2.03548 0.00001 0.00000 -0.00012 -0.00012 2.03536 R32 2.04499 -0.00004 0.00000 0.00116 0.00116 2.04615 R33 2.03196 -0.00012 0.00000 -0.00235 -0.00215 2.02980 R34 2.03486 -0.00001 0.00000 0.00068 0.00068 2.03554 A1 2.06696 -0.00010 0.00000 0.00045 0.00011 2.06707 A2 2.08543 -0.00003 0.00000 -0.00010 -0.00049 2.08493 A3 2.11902 0.00013 0.00000 0.00003 0.00073 2.11975 A4 2.06671 0.00001 0.00000 0.00314 0.00288 2.06959 A5 2.12240 -0.00036 0.00000 -0.01680 -0.01641 2.10599 A6 2.08313 0.00034 0.00000 0.01248 0.01232 2.09544 A7 2.09319 0.00003 0.00000 0.00368 0.00369 2.09688 A8 2.19337 0.00009 0.00000 0.00773 0.00786 2.20124 A9 1.71489 -0.00003 0.00000 -0.00141 -0.00229 1.71261 A10 1.90616 -0.00012 0.00000 -0.00572 -0.00581 1.90036 A11 1.51849 -0.00001 0.00000 -0.00598 -0.00564 1.51286 A12 1.85553 0.00002 0.00000 -0.00648 -0.00618 1.84935 A13 2.09325 0.00024 0.00000 0.01783 0.01722 2.11047 A14 2.19544 -0.00023 0.00000 -0.01263 -0.01271 2.18273 A15 1.71268 0.00016 0.00000 0.00728 0.00589 1.71857 A16 1.91045 -0.00003 0.00000 -0.01650 -0.01627 1.89418 A17 1.50380 0.00007 0.00000 0.03080 0.03120 1.53501 A18 1.85656 -0.00013 0.00000 -0.00633 -0.00533 1.85124 A19 2.12128 -0.00012 0.00000 0.00326 0.00178 2.12306 A20 2.12560 -0.00006 0.00000 -0.00229 -0.00293 2.12268 A21 2.12101 0.00025 0.00000 0.00308 0.00296 2.12397 A22 1.85692 -0.00008 0.00000 -0.00262 -0.00268 1.85424 A23 2.14378 0.00006 0.00000 0.05612 0.05659 2.20037 A24 2.30517 -0.00017 0.00000 -0.00047 -0.00029 2.30489 A25 2.12420 -0.00028 0.00000 -0.00903 -0.00927 2.11494 A26 1.85642 0.00023 0.00000 0.00378 0.00396 1.86038 A27 2.21836 -0.00014 0.00000 -0.02925 -0.02979 2.18857 A28 2.30249 0.00005 0.00000 0.00517 0.00519 2.30768 A29 1.93472 -0.00017 0.00000 -0.00291 -0.00291 1.93181 A30 1.68654 0.00006 0.00000 0.00997 0.00874 1.69528 A31 1.56389 0.00001 0.00000 0.00511 0.00516 1.56905 A32 1.90567 -0.00001 0.00000 0.00476 0.00557 1.91124 A33 0.88104 0.00008 0.00000 0.00397 0.00374 0.88478 A34 2.08538 -0.00005 0.00000 -0.00547 -0.00526 2.08012 A35 1.88187 0.00008 0.00000 -0.00038 -0.00062 1.88125 A36 2.20746 -0.00007 0.00000 -0.00393 -0.00396 2.20351 A37 1.62988 -0.00003 0.00000 -0.04131 -0.04173 1.58814 A38 2.39962 0.00011 0.00000 0.04778 0.04815 2.44777 A39 1.70124 0.00008 0.00000 -0.01213 -0.01248 1.68876 A40 1.91383 -0.00001 0.00000 -0.01023 -0.01060 1.90323 A41 1.56030 -0.00004 0.00000 0.00875 0.00914 1.56944 A42 0.89754 -0.00002 0.00000 -0.00113 -0.00132 0.89622 A43 1.87923 -0.00008 0.00000 -0.00022 -0.00021 1.87901 A44 2.07978 0.00006 0.00000 0.00888 0.00897 2.08875 A45 2.20655 0.00001 0.00000 -0.00197 -0.00205 2.20451 A46 2.45791 -0.00009 0.00000 -0.01225 -0.01248 2.44543 A47 1.57789 0.00007 0.00000 0.01218 0.01238 1.59027 A48 1.93014 -0.00006 0.00000 -0.00757 -0.00827 1.92187 A49 1.92906 0.00002 0.00000 0.00195 0.00198 1.93104 A50 1.82938 0.00006 0.00000 0.00217 0.00260 1.83198 A51 1.94140 -0.00005 0.00000 -0.00209 -0.00203 1.93937 A52 1.91816 0.00008 0.00000 0.00705 0.00730 1.92546 A53 1.91253 -0.00004 0.00000 -0.00114 -0.00121 1.91132 A54 2.04095 0.00006 0.00000 -0.01539 -0.01596 2.02499 A55 0.74690 0.00009 0.00000 -0.00620 -0.00607 0.74083 A56 2.34046 0.00006 0.00000 -0.00312 -0.00395 2.33651 A57 1.62905 -0.00002 0.00000 -0.00824 -0.00836 1.62069 A58 1.92626 -0.00005 0.00000 0.00304 0.00343 1.92969 A59 1.92763 0.00017 0.00000 0.00764 0.00463 1.93226 A60 1.83102 -0.00008 0.00000 0.00136 0.00289 1.83391 A61 1.94163 -0.00007 0.00000 -0.00938 -0.00807 1.93356 A62 1.91645 -0.00001 0.00000 -0.00715 -0.00743 1.90902 A63 1.91779 0.00003 0.00000 0.00514 0.00514 1.92293 A64 2.05763 -0.00002 0.00000 -0.04409 -0.04512 2.01250 A65 0.74796 -0.00009 0.00000 -0.01512 -0.01360 0.73436 A66 2.30602 -0.00018 0.00000 0.00170 -0.00532 2.30070 A67 1.64521 -0.00004 0.00000 -0.04113 -0.03989 1.60533 D1 -0.00063 0.00002 0.00000 -0.00262 -0.00251 -0.00314 D2 2.98142 -0.00002 0.00000 -0.00992 -0.00978 2.97164 D3 -2.97700 0.00004 0.00000 -0.00528 -0.00489 -2.98190 D4 0.00504 0.00000 0.00000 -0.01258 -0.01216 -0.00712 D5 2.78714 0.00003 0.00000 0.00387 0.00413 2.79127 D6 0.13889 0.00005 0.00000 -0.00917 -0.00937 0.12952 D7 -1.90266 0.00000 0.00000 -0.00333 -0.00320 -1.90586 D8 -0.52139 0.00000 0.00000 0.00661 0.00659 -0.51479 D9 3.11355 0.00002 0.00000 -0.00643 -0.00690 3.10665 D10 1.07200 -0.00003 0.00000 -0.00059 -0.00073 1.07127 D11 0.51222 0.00015 0.00000 0.03013 0.03051 0.54273 D12 -3.10487 0.00010 0.00000 -0.00375 -0.00367 -3.10854 D13 -1.06280 -0.00006 0.00000 -0.01248 -0.01228 -1.07508 D14 -2.79038 0.00008 0.00000 0.02191 0.02224 -2.76814 D15 -0.12429 0.00003 0.00000 -0.01198 -0.01194 -0.13623 D16 1.91779 -0.00013 0.00000 -0.02071 -0.02055 1.89723 D17 -0.18758 0.00004 0.00000 0.02988 0.03017 -0.15741 D18 -2.87955 0.00003 0.00000 0.01619 0.01612 -2.86343 D19 1.78849 0.00007 0.00000 0.02689 0.02629 1.81478 D20 1.01940 -0.00001 0.00000 0.01806 0.01794 1.03734 D21 -0.93252 0.00005 0.00000 0.02652 0.02640 -0.90612 D22 3.10242 0.00006 0.00000 0.02755 0.02748 3.12990 D23 1.51418 -0.00007 0.00000 0.01892 0.01891 1.53309 D24 3.11066 0.00002 0.00000 0.02093 0.02087 3.13152 D25 1.15874 0.00007 0.00000 0.02939 0.02933 1.18807 D26 -1.08951 0.00008 0.00000 0.03042 0.03041 -1.05910 D27 -2.67775 -0.00004 0.00000 0.02178 0.02184 -2.65591 D28 -1.26747 -0.00010 0.00000 0.01293 0.01295 -1.25452 D29 3.06380 -0.00005 0.00000 0.02139 0.02141 3.08521 D30 0.81555 -0.00004 0.00000 0.02241 0.02249 0.83804 D31 -0.77269 -0.00017 0.00000 0.01378 0.01392 -0.75877 D32 0.19170 0.00000 0.00000 -0.05748 -0.05638 0.13531 D33 2.89902 0.00002 0.00000 -0.08054 -0.07931 2.81970 D34 -1.78355 0.00005 0.00000 -0.05386 -0.05184 -1.83540 D35 -1.05087 0.00013 0.00000 0.04000 0.04019 -1.01067 D36 -3.13915 0.00017 0.00000 0.04427 0.04425 -3.09490 D37 0.89542 0.00024 0.00000 0.04502 0.04473 0.94015 D38 -1.48602 0.00012 0.00000 -0.01390 -0.01424 -1.50026 D39 -3.14021 -0.00012 0.00000 0.01807 0.01829 -3.12192 D40 1.05469 -0.00007 0.00000 0.02234 0.02235 1.07704 D41 -1.19393 -0.00001 0.00000 0.02309 0.02283 -1.17109 D42 2.70782 -0.00013 0.00000 -0.03583 -0.03614 2.67169 D43 1.23767 -0.00011 0.00000 0.02661 0.02645 1.26412 D44 -0.85062 -0.00007 0.00000 0.03088 0.03051 -0.82011 D45 -3.09923 0.00000 0.00000 0.03163 0.03099 -3.06824 D46 0.80252 -0.00012 0.00000 -0.02729 -0.02798 0.77454 D47 -1.14480 0.00001 0.00000 0.11763 0.11902 -1.02578 D48 1.00949 0.00001 0.00000 0.11308 0.11432 1.12381 D49 3.07507 0.00009 0.00000 0.12376 0.12442 -3.08369 D50 -1.09702 0.00003 0.00000 -0.07603 -0.07577 -1.17278 D51 1.06067 -0.00006 0.00000 -0.08263 -0.08272 0.97795 D52 3.11983 -0.00007 0.00000 -0.08177 -0.08168 3.03815 D53 -2.98754 0.00009 0.00000 0.00995 0.00955 -2.97800 D54 0.16581 0.00005 0.00000 0.01048 0.01045 0.17626 D55 2.26759 0.00001 0.00000 0.01347 0.01314 2.28073 D56 1.86647 -0.00002 0.00000 0.00621 0.00670 1.87317 D57 -2.78814 0.00002 0.00000 0.01703 0.01684 -2.77130 D58 -0.09945 -0.00006 0.00000 -0.00280 -0.00267 -0.10212 D59 -1.26161 -0.00007 0.00000 0.00678 0.00771 -1.25390 D60 0.36696 -0.00003 0.00000 0.01760 0.01784 0.38481 D61 3.05565 -0.00011 0.00000 -0.00223 -0.00166 3.05399 D62 -2.11069 -0.00008 0.00000 0.11025 0.10932 -2.00137 D63 2.98798 0.00000 0.00000 -0.00742 -0.00733 2.98066 D64 -0.16484 -0.00004 0.00000 -0.01426 -0.01441 -0.17925 D65 -2.28107 0.00001 0.00000 -0.01536 -0.01533 -2.29640 D66 -1.88296 0.00002 0.00000 0.02828 0.02895 -1.85401 D67 0.09698 0.00002 0.00000 0.01220 0.01243 0.10941 D68 2.76831 0.00001 0.00000 0.02357 0.02406 2.79237 D69 1.24579 -0.00003 0.00000 0.02033 0.02063 1.26642 D70 -3.05745 -0.00002 0.00000 0.00425 0.00410 -3.05335 D71 -0.38613 -0.00004 0.00000 0.01563 0.01574 -0.37039 D72 1.99234 0.00021 0.00000 -0.05476 -0.05517 1.93717 D73 0.02054 0.00000 0.00000 -0.03690 -0.03637 -0.01583 D74 -1.81199 -0.00005 0.00000 -0.01856 -0.01760 -1.82959 D75 1.84372 -0.00006 0.00000 -0.03482 -0.03410 1.80962 D76 -0.89437 -0.00001 0.00000 -0.02804 -0.02703 -0.92139 D77 1.83403 0.00010 0.00000 -0.02372 -0.02434 1.80969 D78 0.00151 0.00005 0.00000 -0.00539 -0.00557 -0.00406 D79 -2.62597 0.00005 0.00000 -0.02165 -0.02207 -2.64804 D80 0.91913 0.00009 0.00000 -0.01487 -0.01500 0.90413 D81 -1.80107 0.00002 0.00000 -0.04574 -0.04594 -1.84702 D82 2.64959 -0.00003 0.00000 -0.02740 -0.02717 2.62242 D83 0.02212 -0.00003 0.00000 -0.04366 -0.04368 -0.02156 D84 -2.71598 0.00001 0.00000 -0.03689 -0.03660 -2.75258 D85 0.92578 0.00007 0.00000 -0.04528 -0.04597 0.87981 D86 -0.90674 0.00002 0.00000 -0.02694 -0.02721 -0.93394 D87 2.74897 0.00001 0.00000 -0.04320 -0.04371 2.70526 D88 0.01088 0.00006 0.00000 -0.03643 -0.03663 -0.02575 D89 3.01246 0.00005 0.00000 -0.08627 -0.08655 2.92591 D90 -0.56006 -0.00015 0.00000 0.05040 0.05140 -0.50866 D91 -1.75772 0.00010 0.00000 -0.04492 -0.04522 -1.80294 D92 0.95294 -0.00010 0.00000 0.09175 0.09273 1.04567 D93 1.71443 0.00008 0.00000 -0.04512 -0.04474 1.66968 D94 -1.85809 -0.00012 0.00000 0.09155 0.09320 -1.76489 D95 -2.91611 -0.00003 0.00000 0.00143 0.00174 -2.91437 D96 0.49807 -0.00002 0.00000 -0.04026 -0.04045 0.45762 D97 -1.64768 0.00004 0.00000 -0.00581 -0.00611 -1.65379 D98 1.76651 0.00006 0.00000 -0.04750 -0.04831 1.71820 D99 1.81536 0.00008 0.00000 -0.00001 -0.00003 1.81533 D100 -1.05364 0.00009 0.00000 -0.04171 -0.04222 -1.09587 D101 0.16161 -0.00009 0.00000 0.06113 0.06056 0.22217 D102 -0.15554 -0.00011 0.00000 0.08254 0.08243 -0.07311 D103 0.10199 -0.00006 0.00000 0.04070 0.04035 0.14234 D104 -1.98894 -0.00004 0.00000 0.06548 0.06526 -1.92369 D105 -2.30609 -0.00006 0.00000 0.08689 0.08712 -2.21897 D106 -2.04856 0.00000 0.00000 0.04505 0.04505 -2.00351 D107 2.17304 0.00000 0.00000 0.06352 0.06317 2.23621 D108 1.85589 -0.00002 0.00000 0.08493 0.08504 1.94093 D109 2.11342 0.00003 0.00000 0.04309 0.04297 2.15639 D110 -0.04256 -0.00005 0.00000 -0.11975 -0.11783 -0.16039 D111 0.35224 -0.00004 0.00000 -0.19978 -0.20002 0.15222 D112 -0.04086 -0.00011 0.00000 -0.07038 -0.06962 -0.11049 D113 2.10279 -0.00004 0.00000 -0.11701 -0.11583 1.98696 D114 2.49759 -0.00003 0.00000 -0.19704 -0.19802 2.29958 D115 2.10449 -0.00010 0.00000 -0.06764 -0.06762 2.03687 D116 -2.05432 -0.00007 0.00000 -0.12879 -0.12708 -2.18140 D117 -1.65952 -0.00007 0.00000 -0.20881 -0.20927 -1.86879 D118 -2.05262 -0.00013 0.00000 -0.07942 -0.07887 -2.13149 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.263515 0.001800 NO RMS Displacement 0.037513 0.001200 NO Predicted change in Energy=-3.668311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689138 -0.696944 0.211629 2 1 0 -1.205807 -1.528907 -0.221305 3 6 0 0.691255 -0.706694 0.208664 4 1 0 1.196404 -1.545712 -0.223054 5 6 0 -1.404314 0.432998 0.581253 6 1 0 -0.991755 1.122559 1.285690 7 6 0 1.406727 0.423679 0.569733 8 1 0 1.017828 1.113944 1.287316 9 8 0 2.780765 0.526237 0.563509 10 8 0 -2.757961 0.560013 0.582222 11 6 0 1.139927 0.924325 -2.125094 12 6 0 -1.152544 0.970354 -2.115192 13 8 0 -0.023219 0.385269 -2.678731 14 8 0 -2.242821 0.769188 -2.563134 15 8 0 2.219521 0.686221 -2.578123 16 6 0 0.706609 1.743882 -0.965444 17 1 0 1.353040 2.509740 -0.599033 18 6 0 -0.683066 1.768298 -0.958359 19 1 0 -1.299310 2.547568 -0.569153 20 6 0 -3.619173 -0.454576 -0.003119 21 1 0 -3.482608 -0.485168 -1.070982 22 1 0 -3.426556 -1.421732 0.442428 23 1 0 -4.621233 -0.141053 0.236982 24 6 0 3.619828 -0.519862 0.008637 25 1 0 3.443613 -1.458980 0.517962 26 1 0 3.451716 -0.621563 -1.047364 27 1 0 4.630377 -0.196579 0.194516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070766 0.000000 3 C 1.380431 2.111812 0.000000 4 H 2.112967 2.402271 1.070284 0.000000 5 C 1.387396 2.128984 2.414359 3.365403 0.000000 6 H 2.134425 3.057306 2.708999 3.766168 1.068611 7 C 2.403474 3.356139 1.385647 2.133366 2.811080 8 H 2.711116 3.768972 2.141230 3.063801 2.613233 9 O 3.695974 4.553274 2.451956 2.724308 4.186156 10 O 2.448940 2.723679 3.693398 4.551874 1.359593 11 C 3.381459 3.891687 2.882352 3.118017 3.746849 12 C 2.899780 3.136232 3.407696 3.927892 2.760971 13 O 3.157342 3.331895 3.168580 3.353582 3.540790 14 O 3.501825 3.441046 4.297661 4.760568 3.271588 15 O 4.261004 4.711078 3.470157 3.402153 4.814349 16 C 3.048154 3.862929 2.717368 3.407707 2.926890 17 H 3.887221 4.795940 3.381684 4.075854 3.648141 18 C 2.728795 3.418781 3.062072 3.880173 2.161858 19 H 3.392460 4.092357 3.893273 4.806591 2.409537 20 C 2.947874 2.650684 4.322985 4.942543 2.456599 21 H 3.081138 2.644838 4.371236 4.872053 2.809309 22 H 2.841133 2.320291 4.185963 4.672258 2.747500 23 H 3.971275 3.715010 5.342591 6.002467 3.285822 24 C 4.317378 4.935362 2.941336 2.641786 5.145662 25 H 4.213571 4.708345 2.870031 2.367821 5.204420 26 H 4.328674 4.816447 3.033974 2.572930 5.229294 27 H 5.343023 6.000754 3.972039 3.713044 6.079755 6 7 8 9 10 6 H 0.000000 7 C 2.598796 0.000000 8 H 2.009602 1.068940 0.000000 9 O 3.887036 1.377874 1.994303 0.000000 10 O 1.982627 4.166938 3.880796 5.538861 0.000000 11 C 4.027010 2.753892 3.419854 3.174809 4.759812 12 C 3.408081 3.749339 4.038340 4.779498 3.165721 13 O 4.147081 3.549470 4.164645 4.288860 4.259479 14 O 4.062448 4.822182 5.057337 5.922106 3.194118 15 O 5.042988 3.261681 4.070458 3.195379 5.897376 16 C 2.887574 2.142398 2.359790 2.849997 3.974929 17 H 3.312780 2.391766 2.370427 2.706324 4.700758 18 C 2.355424 2.917241 2.892105 3.982075 2.852811 19 H 2.359170 3.623617 3.297102 4.692091 2.720974 20 C 3.324411 5.134117 5.062337 6.499405 1.453858 21 H 3.787220 5.236750 5.326599 6.551668 2.085809 22 H 3.621155 5.175169 5.186138 6.506925 2.096157 23 H 3.983668 6.063493 5.871731 7.439185 2.020511 24 C 5.059160 2.470408 3.327874 1.451286 6.493945 25 H 5.189050 2.774165 3.618878 2.093448 6.522269 26 H 5.313147 2.808828 3.792957 2.088667 6.527768 27 H 5.877001 3.304152 3.995271 2.019822 7.437088 11 12 13 14 15 11 C 0.000000 12 C 2.292954 0.000000 13 O 1.396425 1.391141 0.000000 14 O 3.414518 1.195753 2.255524 0.000000 15 O 1.194760 3.415531 2.265077 4.463138 0.000000 16 C 1.484663 2.318774 2.305174 3.493105 2.451179 17 H 2.210842 3.308534 3.276066 4.451677 2.827156 18 C 2.323115 1.481684 2.303876 2.450788 3.495645 19 H 3.317491 2.213455 3.279369 2.833516 4.459007 20 C 5.390099 3.546201 4.560166 3.153667 6.482469 21 H 4.946277 2.939068 3.912786 2.310195 6.013144 22 H 5.740114 4.175479 4.958788 3.903173 6.741318 23 H 6.317072 4.335869 5.469929 3.784975 7.443461 24 C 3.576086 5.432028 4.616600 6.530414 3.179124 25 H 4.239440 5.827506 5.063499 6.840571 3.960559 26 H 2.982556 4.987350 3.968657 6.054708 2.360472 27 H 4.338232 6.335507 5.500004 7.468480 3.778768 16 17 18 19 20 16 C 0.000000 17 H 1.067084 0.000000 18 C 1.389907 2.196492 0.000000 19 H 2.196969 2.652788 1.067005 0.000000 20 C 4.946885 5.819380 3.804521 3.836017 0.000000 21 H 4.746509 5.707513 3.595585 3.770426 1.076994 22 H 5.393168 6.275798 4.434549 4.615605 1.082129 23 H 5.777950 6.589200 4.536918 4.348989 1.077066 24 C 3.815785 3.832242 4.968466 5.825881 7.239305 25 H 4.466543 4.622652 5.442823 6.303139 7.152852 26 H 3.624589 3.796117 4.776586 5.730997 7.149531 27 H 4.528448 4.323751 5.781222 6.578352 8.255948 21 22 23 24 25 21 H 0.000000 22 H 1.780646 0.000000 23 H 1.767951 1.763406 0.000000 24 C 7.184106 7.117097 8.252922 0.000000 25 H 7.172559 6.870685 8.176651 1.082776 0.000000 26 H 6.935706 7.083104 8.188586 1.074125 1.775268 27 H 8.216161 8.153319 9.251874 1.077159 1.762578 26 27 26 H 0.000000 27 H 1.764120 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.672663 1.249475 -0.754201 2 1 0 1.181088 1.115845 -1.687040 3 6 0 -0.707731 1.240113 -0.750733 4 1 0 -1.221136 1.102724 -1.679736 5 6 0 1.399683 1.234593 0.427360 6 1 0 0.992767 1.672082 1.313336 7 6 0 -1.411219 1.206904 0.442589 8 1 0 -1.016773 1.662246 1.325600 9 8 0 -2.783940 1.157807 0.551063 10 8 0 2.754707 1.203559 0.534323 11 6 0 -1.129333 -1.501620 0.032278 12 6 0 1.163470 -1.491119 0.056341 13 8 0 0.029349 -1.840477 -0.669602 14 8 0 2.252864 -1.841019 -0.290957 15 8 0 -2.210064 -1.859578 -0.330131 16 6 0 -0.690486 -0.670431 1.181522 17 1 0 -1.329204 -0.578984 2.031432 18 6 0 0.699346 -0.661903 1.193169 19 1 0 1.323288 -0.544381 2.050715 20 6 0 3.606045 0.988006 -0.624325 21 1 0 3.472808 -0.012167 -1.000911 22 1 0 3.400638 1.723775 -1.390781 23 1 0 4.610859 1.119538 -0.259471 24 6 0 -3.633223 0.969343 -0.610587 25 1 0 -3.469718 1.758827 -1.333349 26 1 0 -3.462675 0.005767 -1.053511 27 1 0 -4.640569 1.032231 -0.234328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0317859 0.4930402 0.3868886 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.3238226831 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630199014 A.U. after 13 cycles Convg = 0.8609D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183405 -0.000560528 0.000538500 2 1 0.000039325 0.000041308 -0.000195176 3 6 -0.005613864 0.002471613 0.002033463 4 1 0.000429207 0.000361769 -0.000217989 5 6 0.004085636 0.001349268 -0.001075848 6 1 0.001086219 -0.000347805 -0.000105433 7 6 0.011678706 0.000247598 -0.002030545 8 1 -0.001479879 -0.000572640 -0.000888693 9 8 -0.006378089 -0.000370299 0.000422698 10 8 -0.004161734 -0.002712677 0.000078776 11 6 -0.001394819 0.000022425 0.000042338 12 6 -0.002040821 -0.001084141 0.000304851 13 8 0.004043873 0.002420583 0.001656832 14 8 0.000264500 0.001379392 0.001218316 15 8 -0.001410401 0.000157768 0.000786859 16 6 0.002925488 -0.001670241 -0.000261838 17 1 0.000225826 -0.000028790 -0.000007710 18 6 -0.000980410 -0.002480671 -0.001357639 19 1 -0.000171596 -0.000186508 -0.000426981 20 6 0.000272216 0.000901611 -0.001358629 21 1 -0.000180037 -0.000482918 0.001331799 22 1 -0.000140304 0.000159084 0.000280902 23 1 0.000133805 0.000335298 -0.000373168 24 6 -0.001017454 -0.000301798 0.001188732 25 1 0.000068431 0.000164780 0.000172710 26 1 -0.000311903 0.000206072 -0.001401118 27 1 -0.000155327 0.000580448 -0.000356008 ------------------------------------------------------------------- Cartesian Forces: Max 0.011678706 RMS 0.002057229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005864956 RMS 0.000748378 Search for a saddle point. Step number 41 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 27 28 31 32 34 35 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05312 -0.00253 0.00097 0.00176 0.00454 Eigenvalues --- 0.00788 0.00993 0.01013 0.01337 0.01581 Eigenvalues --- 0.01754 0.01918 0.01986 0.02040 0.02143 Eigenvalues --- 0.02594 0.02617 0.03253 0.03519 0.03624 Eigenvalues --- 0.03720 0.04020 0.04251 0.04537 0.04715 Eigenvalues --- 0.04767 0.04844 0.04960 0.05180 0.05442 Eigenvalues --- 0.05788 0.05941 0.06910 0.08187 0.08864 Eigenvalues --- 0.09283 0.10355 0.10692 0.11254 0.11470 Eigenvalues --- 0.12145 0.12575 0.13902 0.14188 0.14532 Eigenvalues --- 0.15298 0.16098 0.16425 0.17070 0.17360 Eigenvalues --- 0.20350 0.23513 0.24798 0.30139 0.31668 Eigenvalues --- 0.33370 0.33599 0.36342 0.36568 0.38931 Eigenvalues --- 0.40032 0.40074 0.40175 0.40319 0.40560 Eigenvalues --- 0.40640 0.40773 0.40934 0.41177 0.41613 Eigenvalues --- 0.44905 0.50407 0.54145 0.65757 0.78320 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 -0.57056 -0.51435 -0.16429 0.16166 0.13256 D8 R26 D82 D11 D33 1 -0.12397 -0.12183 -0.12177 0.11899 -0.11446 RFO step: Lambda0=4.295721682D-05 Lambda=-2.66390316D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.03194002 RMS(Int)= 0.00132566 Iteration 2 RMS(Cart)= 0.00108016 RMS(Int)= 0.00043929 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00043928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02345 0.00003 0.00000 -0.00079 -0.00079 2.02266 R2 2.60864 -0.00148 0.00000 -0.00274 -0.00274 2.60589 R3 2.62180 -0.00151 0.00000 -0.00631 -0.00631 2.61549 R4 2.02254 0.00001 0.00000 0.00073 0.00073 2.02327 R5 2.61849 0.00033 0.00000 -0.00392 -0.00392 2.61457 R6 2.01938 0.00013 0.00000 0.00088 0.00088 2.02026 R7 2.56926 0.00337 0.00000 0.01715 0.01737 2.58663 R8 4.08532 -0.00083 0.00000 -0.02711 -0.02689 4.05843 R9 2.02000 -0.00043 0.00000 -0.00131 -0.00131 2.01869 R10 2.60381 -0.00586 0.00000 -0.03709 -0.03749 2.56632 R11 4.04855 -0.00103 0.00000 0.02253 0.02254 4.07109 R12 2.74253 0.00018 0.00000 -0.00023 0.00015 2.74268 R13 2.74739 -0.00120 0.00000 -0.01625 -0.01563 2.73176 R14 2.63886 -0.00301 0.00000 -0.01490 -0.01452 2.62434 R15 2.25777 -0.00128 0.00000 -0.00200 -0.00109 2.25668 R16 2.80561 -0.00206 0.00000 -0.01915 -0.01929 2.78631 R17 5.63621 -0.00054 0.00000 0.10303 0.10289 5.73910 R18 2.62888 0.00065 0.00000 0.00417 0.00466 2.63353 R19 2.25965 -0.00107 0.00000 -0.00481 -0.00434 2.25530 R20 2.79998 -0.00188 0.00000 -0.00846 -0.00848 2.79149 R21 5.55403 0.00041 0.00000 0.07670 0.07660 5.63063 R22 4.36564 -0.00034 0.00000 0.08505 0.08589 4.45152 R23 4.46064 0.00018 0.00000 0.10571 0.10627 4.56692 R24 2.01650 0.00011 0.00000 -0.00043 -0.00043 2.01607 R25 2.62654 0.00145 0.00000 0.00274 0.00221 2.62876 R26 6.84948 -0.00173 0.00000 0.10472 0.10388 6.95336 R27 2.01635 -0.00019 0.00000 -0.00045 -0.00045 2.01590 R28 6.79467 0.00043 0.00000 0.12023 0.11916 6.91383 R29 2.03522 -0.00126 0.00000 -0.00290 -0.00240 2.03283 R30 2.04493 -0.00005 0.00000 0.00227 0.00227 2.04720 R31 2.03536 -0.00011 0.00000 0.00014 0.00014 2.03550 R32 2.04615 -0.00007 0.00000 -0.00035 -0.00035 2.04580 R33 2.02980 0.00075 0.00000 0.00624 0.00650 2.03630 R34 2.03554 -0.00003 0.00000 -0.00081 -0.00081 2.03472 A1 2.06707 0.00029 0.00000 -0.00619 -0.00637 2.06070 A2 2.08493 0.00039 0.00000 0.00105 0.00089 2.08583 A3 2.11975 -0.00069 0.00000 0.00148 0.00150 2.12125 A4 2.06959 -0.00051 0.00000 -0.00735 -0.00747 2.06213 A5 2.10599 0.00211 0.00000 0.02006 0.02017 2.12616 A6 2.09544 -0.00160 0.00000 -0.01387 -0.01392 2.08152 A7 2.09688 -0.00032 0.00000 0.00565 0.00558 2.10246 A8 2.20124 -0.00062 0.00000 -0.01859 -0.01900 2.18223 A9 1.71261 0.00024 0.00000 0.00482 0.00469 1.71730 A10 1.90036 0.00085 0.00000 0.01065 0.01110 1.91146 A11 1.51286 -0.00008 0.00000 0.01301 0.01302 1.52588 A12 1.84935 0.00010 0.00000 -0.00774 -0.00772 1.84164 A13 2.11047 -0.00135 0.00000 -0.01864 -0.01912 2.09135 A14 2.18273 0.00125 0.00000 0.01520 0.01474 2.19747 A15 1.71857 -0.00067 0.00000 -0.01592 -0.01581 1.70277 A16 1.89418 0.00025 0.00000 0.02307 0.02322 1.91739 A17 1.53501 -0.00035 0.00000 -0.01952 -0.01975 1.51525 A18 1.85124 0.00045 0.00000 -0.00982 -0.01024 1.84100 A19 2.12306 0.00065 0.00000 -0.00134 -0.00159 2.12148 A20 2.12268 0.00031 0.00000 -0.00785 -0.00908 2.11360 A21 2.12397 -0.00034 0.00000 -0.00057 -0.00006 2.12391 A22 1.85424 0.00032 0.00000 0.00470 0.00462 1.85886 A23 2.20037 -0.00037 0.00000 -0.02285 -0.02284 2.17753 A24 2.30489 0.00002 0.00000 -0.00412 -0.00456 2.30033 A25 2.11494 0.00157 0.00000 0.01069 0.01120 2.12613 A26 1.86038 -0.00116 0.00000 -0.00834 -0.00833 1.85205 A27 2.18857 0.00066 0.00000 -0.03453 -0.03421 2.15437 A28 2.30768 -0.00041 0.00000 -0.00227 -0.00280 2.30489 A29 1.93181 0.00110 0.00000 0.00393 0.00363 1.93544 A30 1.69528 0.00018 0.00000 -0.01225 -0.01272 1.68255 A31 1.56905 -0.00030 0.00000 -0.01363 -0.01323 1.55582 A32 1.91124 0.00007 0.00000 0.00193 0.00177 1.91301 A33 0.88478 -0.00020 0.00000 -0.02475 -0.02512 0.85967 A34 2.08012 0.00001 0.00000 0.00432 0.00392 2.08404 A35 1.88125 -0.00048 0.00000 -0.00178 -0.00152 1.87973 A36 2.20351 0.00051 0.00000 0.00979 0.00970 2.21320 A37 1.58814 -0.00001 0.00000 0.00635 0.00608 1.59422 A38 2.44777 -0.00052 0.00000 -0.02487 -0.02499 2.42278 A39 1.68876 -0.00015 0.00000 -0.01206 -0.01262 1.67613 A40 1.90323 0.00000 0.00000 0.00821 0.00848 1.91171 A41 1.56944 0.00007 0.00000 0.01219 0.01233 1.58177 A42 0.89622 0.00007 0.00000 -0.01485 -0.01499 0.88123 A43 1.87901 0.00027 0.00000 0.00277 0.00279 1.88181 A44 2.08875 -0.00028 0.00000 -0.00238 -0.00244 2.08632 A45 2.20451 0.00002 0.00000 -0.00571 -0.00569 2.19882 A46 2.44543 0.00023 0.00000 -0.02230 -0.02207 2.42336 A47 1.59027 -0.00021 0.00000 0.03024 0.03002 1.62028 A48 1.92187 -0.00014 0.00000 -0.00116 -0.00141 1.92046 A49 1.93104 -0.00005 0.00000 -0.00084 -0.00088 1.93017 A50 1.83198 0.00002 0.00000 0.00242 0.00262 1.83459 A51 1.93937 0.00021 0.00000 0.00362 0.00369 1.94306 A52 1.92546 -0.00013 0.00000 -0.00477 -0.00473 1.92073 A53 1.91132 0.00007 0.00000 0.00057 0.00055 1.91187 A54 2.02499 0.00011 0.00000 -0.04633 -0.04672 1.97826 A55 0.74083 -0.00081 0.00000 -0.02206 -0.02148 0.71935 A56 2.33651 -0.00045 0.00000 -0.06594 -0.06614 2.27037 A57 1.62069 0.00046 0.00000 -0.03689 -0.03731 1.58337 A58 1.92969 -0.00034 0.00000 -0.00504 -0.00428 1.92541 A59 1.93226 0.00011 0.00000 0.00391 0.00319 1.93545 A60 1.83391 0.00006 0.00000 -0.00356 -0.00386 1.83005 A61 1.93356 0.00036 0.00000 0.00545 0.00493 1.93849 A62 1.90902 0.00019 0.00000 0.00784 0.00778 1.91680 A63 1.92293 -0.00042 0.00000 -0.00911 -0.00824 1.91469 A64 2.01250 -0.00102 0.00000 -0.03676 -0.03715 1.97535 A65 0.73436 -0.00038 0.00000 -0.02027 -0.01963 0.71473 A66 2.30070 -0.00105 0.00000 -0.06481 -0.06525 2.23545 A67 1.60533 -0.00080 0.00000 -0.02926 -0.02904 1.57629 D1 -0.00314 -0.00008 0.00000 -0.00340 -0.00330 -0.00644 D2 2.97164 -0.00020 0.00000 -0.01267 -0.01287 2.95876 D3 -2.98190 -0.00002 0.00000 0.02242 0.02262 -2.95928 D4 -0.00712 -0.00014 0.00000 0.01315 0.01304 0.00592 D5 2.79127 0.00003 0.00000 -0.00250 -0.00253 2.78873 D6 0.12952 0.00005 0.00000 0.00046 0.00038 0.12990 D7 -1.90586 0.00003 0.00000 0.01635 0.01634 -1.88951 D8 -0.51479 -0.00004 0.00000 -0.02923 -0.02947 -0.54427 D9 3.10665 -0.00002 0.00000 -0.02628 -0.02656 3.08009 D10 1.07127 -0.00004 0.00000 -0.01039 -0.01060 1.06067 D11 0.54273 -0.00064 0.00000 -0.03108 -0.03066 0.51207 D12 -3.10854 -0.00025 0.00000 0.02374 0.02459 -3.08395 D13 -1.07508 0.00042 0.00000 0.00490 0.00481 -1.07027 D14 -2.76814 -0.00065 0.00000 -0.03980 -0.03967 -2.80781 D15 -0.13623 -0.00026 0.00000 0.01501 0.01557 -0.12065 D16 1.89723 0.00040 0.00000 -0.00382 -0.00420 1.89303 D17 -0.15741 -0.00040 0.00000 0.08406 0.08376 -0.07365 D18 -2.86343 -0.00017 0.00000 0.08687 0.08665 -2.77678 D19 1.81478 -0.00037 0.00000 0.07213 0.07182 1.88660 D20 1.03734 0.00015 0.00000 0.01352 0.01353 1.05087 D21 -0.90612 -0.00008 0.00000 0.01337 0.01360 -0.89252 D22 3.12990 -0.00013 0.00000 0.01197 0.01182 -3.14147 D23 1.53309 0.00020 0.00000 -0.01733 -0.01726 1.51583 D24 3.13152 -0.00018 0.00000 0.02101 0.02108 -3.13058 D25 1.18807 -0.00041 0.00000 0.02086 0.02115 1.20922 D26 -1.05910 -0.00046 0.00000 0.01946 0.01937 -1.03973 D27 -2.65591 -0.00013 0.00000 -0.00984 -0.00971 -2.66562 D28 -1.25452 0.00069 0.00000 0.03550 0.03594 -1.21858 D29 3.08521 0.00045 0.00000 0.03535 0.03601 3.12122 D30 0.83804 0.00041 0.00000 0.03395 0.03423 0.87227 D31 -0.75877 0.00074 0.00000 0.00465 0.00515 -0.75362 D32 0.13531 -0.00002 0.00000 -0.08418 -0.08516 0.05015 D33 2.81970 -0.00012 0.00000 -0.04523 -0.04482 2.77488 D34 -1.83540 -0.00026 0.00000 -0.06304 -0.06331 -1.89871 D35 -1.01067 -0.00108 0.00000 -0.00326 -0.00334 -1.01402 D36 -3.09490 -0.00106 0.00000 -0.00485 -0.00482 -3.09972 D37 0.94015 -0.00150 0.00000 -0.00997 -0.00999 0.93016 D38 -1.50026 -0.00082 0.00000 0.01506 0.01516 -1.48509 D39 -3.12192 0.00038 0.00000 0.01933 0.01914 -3.10278 D40 1.07704 0.00040 0.00000 0.01775 0.01766 1.09470 D41 -1.17109 -0.00005 0.00000 0.01263 0.01249 -1.15861 D42 2.67169 0.00063 0.00000 0.03765 0.03764 2.70933 D43 1.26412 0.00019 0.00000 0.00156 0.00109 1.26521 D44 -0.82011 0.00021 0.00000 -0.00002 -0.00039 -0.82050 D45 -3.06824 -0.00023 0.00000 -0.00514 -0.00556 -3.07380 D46 0.77454 0.00045 0.00000 0.01989 0.01959 0.79413 D47 -1.02578 -0.00004 0.00000 -0.00284 -0.00385 -1.02964 D48 1.12381 0.00027 0.00000 0.00332 0.00167 1.12548 D49 -3.08369 -0.00013 0.00000 -0.00754 -0.00870 -3.09239 D50 -1.17278 0.00041 0.00000 -0.07542 -0.07543 -1.24821 D51 0.97795 0.00055 0.00000 -0.07220 -0.07231 0.90563 D52 3.03815 0.00062 0.00000 -0.07057 -0.07061 2.96754 D53 -2.97800 -0.00023 0.00000 -0.00893 -0.00914 -2.98714 D54 0.17626 -0.00016 0.00000 -0.00930 -0.00937 0.16689 D55 2.28073 -0.00011 0.00000 -0.00801 -0.00870 2.27203 D56 1.87317 0.00016 0.00000 0.00965 0.00940 1.88257 D57 -2.77130 -0.00008 0.00000 -0.01238 -0.01254 -2.78385 D58 -0.10212 0.00014 0.00000 0.01298 0.01296 -0.08916 D59 -1.25390 0.00024 0.00000 0.00918 0.00908 -1.24482 D60 0.38481 0.00001 0.00000 -0.01285 -0.01286 0.37194 D61 3.05399 0.00023 0.00000 0.01250 0.01264 3.06663 D62 -2.00137 0.00006 0.00000 -0.06811 -0.06766 -2.06903 D63 2.98066 -0.00014 0.00000 -0.00028 -0.00004 2.98062 D64 -0.17925 0.00024 0.00000 0.00349 0.00350 -0.17576 D65 -2.29640 0.00012 0.00000 0.00285 0.00267 -2.29373 D66 -1.85401 -0.00028 0.00000 0.00000 -0.00005 -1.85407 D67 0.10941 -0.00027 0.00000 0.00485 0.00485 0.11426 D68 2.79237 -0.00023 0.00000 -0.00681 -0.00671 2.78566 D69 1.26642 0.00019 0.00000 0.00452 0.00419 1.27061 D70 -3.05335 0.00020 0.00000 0.00938 0.00909 -3.04425 D71 -0.37039 0.00024 0.00000 -0.00229 -0.00246 -0.37285 D72 1.93717 -0.00039 0.00000 0.01841 0.01807 1.95524 D73 -0.01583 -0.00012 0.00000 -0.00667 -0.00672 -0.02255 D74 -1.82959 -0.00007 0.00000 0.00242 0.00290 -1.82668 D75 1.80962 -0.00002 0.00000 0.01372 0.01408 1.82370 D76 -0.92139 -0.00011 0.00000 -0.00377 -0.00335 -0.92474 D77 1.80969 -0.00010 0.00000 -0.02065 -0.02118 1.78851 D78 -0.00406 -0.00004 0.00000 -0.01155 -0.01155 -0.01562 D79 -2.64804 0.00001 0.00000 -0.00026 -0.00038 -2.64842 D80 0.90413 -0.00008 0.00000 -0.01774 -0.01781 0.88632 D81 -1.84702 -0.00006 0.00000 0.00474 0.00438 -1.84263 D82 2.62242 -0.00001 0.00000 0.01384 0.01401 2.63642 D83 -0.02156 0.00004 0.00000 0.02513 0.02518 0.00362 D84 -2.75258 -0.00005 0.00000 0.00764 0.00776 -2.74482 D85 0.87981 -0.00009 0.00000 -0.03230 -0.03268 0.84713 D86 -0.93394 -0.00004 0.00000 -0.02321 -0.02305 -0.95700 D87 2.70526 0.00001 0.00000 -0.01192 -0.01188 2.69338 D88 -0.02575 -0.00008 0.00000 -0.02940 -0.02931 -0.05506 D89 2.92591 0.00045 0.00000 0.03300 0.03354 2.95945 D90 -0.50866 0.00075 0.00000 -0.03582 -0.03672 -0.54538 D91 -1.80294 0.00007 0.00000 0.00941 0.01004 -1.79291 D92 1.04567 0.00037 0.00000 -0.05941 -0.06022 0.98545 D93 1.66968 -0.00003 0.00000 0.03589 0.03622 1.70591 D94 -1.76489 0.00027 0.00000 -0.03292 -0.03403 -1.79892 D95 -2.91437 -0.00022 0.00000 -0.05152 -0.05175 -2.96612 D96 0.45762 0.00040 0.00000 -0.00947 -0.00908 0.44854 D97 -1.65379 -0.00041 0.00000 -0.03043 -0.03054 -1.68432 D98 1.71820 0.00021 0.00000 0.01162 0.01214 1.73034 D99 1.81533 -0.00049 0.00000 -0.04245 -0.04247 1.77286 D100 -1.09587 0.00014 0.00000 -0.00040 0.00021 -1.09566 D101 0.22217 -0.00001 0.00000 0.01951 0.01920 0.24137 D102 -0.07311 -0.00013 0.00000 0.01406 0.01450 -0.05861 D103 0.14234 0.00016 0.00000 0.03415 0.03344 0.17578 D104 -1.92369 0.00001 0.00000 0.01890 0.01877 -1.90492 D105 -2.21897 -0.00011 0.00000 0.01346 0.01407 -2.20490 D106 -2.00351 0.00018 0.00000 0.03354 0.03300 -1.97051 D107 2.23621 -0.00013 0.00000 0.01900 0.01882 2.25503 D108 1.94093 -0.00026 0.00000 0.01356 0.01412 1.95505 D109 2.15639 0.00003 0.00000 0.03364 0.03305 2.18944 D110 -0.16039 0.00039 0.00000 0.05023 0.05000 -0.11039 D111 0.15222 -0.00017 0.00000 0.06159 0.05988 0.21210 D112 -0.11049 0.00047 0.00000 0.02187 0.02225 -0.08824 D113 1.98696 0.00029 0.00000 0.05033 0.05023 2.03720 D114 2.29958 -0.00027 0.00000 0.06169 0.06011 2.35969 D115 2.03687 0.00037 0.00000 0.02198 0.02247 2.05935 D116 -2.18140 0.00050 0.00000 0.05770 0.05775 -2.12366 D117 -1.86879 -0.00006 0.00000 0.06907 0.06763 -1.80116 D118 -2.13149 0.00057 0.00000 0.02935 0.02999 -2.10151 Item Value Threshold Converged? Maximum Force 0.005865 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.189203 0.001800 NO RMS Displacement 0.031835 0.001200 NO Predicted change in Energy=-7.863531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694859 -0.671649 0.198187 2 1 0 -1.206815 -1.495198 -0.254925 3 6 0 0.684061 -0.683985 0.195360 4 1 0 1.180829 -1.519081 -0.254270 5 6 0 -1.408007 0.457123 0.562755 6 1 0 -1.012010 1.138593 1.285047 7 6 0 1.424268 0.425830 0.562340 8 1 0 1.025587 1.120294 1.269390 9 8 0 2.778191 0.526381 0.530022 10 8 0 -2.771557 0.570959 0.526027 11 6 0 1.127954 0.932878 -2.116978 12 6 0 -1.162549 1.000103 -2.103040 13 8 0 -0.034134 0.407587 -2.666726 14 8 0 -2.256561 0.814551 -2.542408 15 8 0 2.204955 0.678550 -2.565817 16 6 0 0.711694 1.761370 -0.970532 17 1 0 1.372090 2.512986 -0.600214 18 6 0 -0.678947 1.791884 -0.953555 19 1 0 -1.283885 2.580744 -0.566592 20 6 0 -3.595844 -0.493762 0.000061 21 1 0 -3.487449 -0.550065 -1.068707 22 1 0 -3.346826 -1.436762 0.471597 23 1 0 -4.605738 -0.219118 0.254851 24 6 0 3.608146 -0.553243 0.027983 25 1 0 3.439130 -1.455434 0.601991 26 1 0 3.426669 -0.721685 -1.020750 27 1 0 4.619710 -0.213347 0.171356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070347 0.000000 3 C 1.378979 2.106238 0.000000 4 H 2.107384 2.387764 1.070669 0.000000 5 C 1.384057 2.126178 2.411194 3.357824 0.000000 6 H 2.135141 3.057175 2.717695 3.773761 1.069074 7 C 2.414077 3.358701 1.383571 2.123392 2.832448 8 H 2.705267 3.761376 2.127346 3.051547 2.619447 9 O 3.688830 4.536871 2.441795 2.711198 4.186898 10 O 2.442176 2.706899 3.691276 4.538555 1.368786 11 C 3.355167 3.848888 2.856255 3.079704 3.720001 12 C 2.882557 3.105481 3.395403 3.905849 2.731582 13 O 3.131938 3.288245 3.146248 3.317850 3.509919 14 O 3.486913 3.416063 4.288151 4.743107 3.238802 15 O 4.227490 4.658924 3.434198 3.349875 4.784400 16 C 3.043662 3.846817 2.709211 3.390350 2.923211 17 H 3.879642 4.778652 3.365552 4.051398 3.648014 18 C 2.719514 3.401711 3.050856 3.861380 2.147630 19 H 3.392624 4.088567 3.887395 4.793843 2.408443 20 C 2.913178 2.602950 4.288579 4.892093 2.451008 21 H 3.068935 2.599386 4.360883 4.836851 2.828459 22 H 2.773639 2.260728 4.109870 4.586210 2.711850 23 H 3.937380 3.666187 5.310519 5.952602 3.282924 24 C 4.307997 4.914384 2.931787 2.627618 5.144765 25 H 4.226966 4.724478 2.889790 2.416021 5.210964 26 H 4.298291 4.759620 3.000373 2.503423 5.222180 27 H 5.334361 5.981075 3.963762 3.702972 6.077507 6 7 8 9 10 6 H 0.000000 7 C 2.639278 0.000000 8 H 2.037739 1.068245 0.000000 9 O 3.912862 1.358036 1.992742 0.000000 10 O 1.998581 4.198491 3.908024 5.549928 0.000000 11 C 4.024368 2.742927 3.393095 3.145653 4.724685 12 C 3.394256 3.758412 4.021898 4.763072 3.112083 13 O 4.136076 3.543182 4.138112 4.259400 4.208782 14 O 4.037737 4.831052 5.039421 5.905217 3.120873 15 O 5.038814 3.233992 4.036689 3.152138 5.859756 16 C 2.906310 2.154327 2.350905 2.836771 3.973638 17 H 3.335730 2.389660 2.356920 2.683496 4.712716 18 C 2.355644 2.930453 2.880616 3.969169 2.838809 19 H 2.362686 3.640363 3.292022 4.682247 2.728776 20 C 3.315414 5.134523 5.057073 6.476872 1.445586 21 H 3.810449 5.266655 5.350167 6.555373 2.076625 22 H 3.570087 5.122579 5.127669 6.432198 2.089219 23 H 3.977381 6.072189 5.876659 7.426566 2.015435 24 C 5.078224 2.452232 3.318347 1.451363 6.497113 25 H 5.196940 2.756881 3.592351 2.090361 6.533350 26 H 5.336591 2.798673 3.795105 2.093582 6.517779 27 H 5.897823 3.282113 3.987731 2.016688 7.441219 11 12 13 14 15 11 C 0.000000 12 C 2.291532 0.000000 13 O 1.388742 1.393606 0.000000 14 O 3.413200 1.193455 2.262798 0.000000 15 O 1.194181 3.414329 2.257681 4.463649 0.000000 16 C 1.474453 2.318380 2.294791 3.489670 2.438701 17 H 2.203842 3.312355 3.268126 4.452404 2.814679 18 C 2.314376 1.477194 2.294999 2.443051 3.486515 19 H 3.306982 2.207673 3.270329 2.823009 4.448286 20 C 5.369490 3.546207 4.539819 3.157453 6.450372 21 H 4.959833 2.979602 3.923792 2.355644 6.012844 22 H 5.686789 4.163908 4.921851 3.916798 6.672532 23 H 6.310934 4.347608 5.461495 3.796282 7.426137 24 C 3.600106 5.451024 4.631507 6.547713 3.195943 25 H 4.293991 5.875568 5.120442 6.890644 4.013986 26 H 3.037003 5.019644 3.995204 6.080672 2.416707 27 H 4.329280 6.330865 5.486213 7.463524 3.757477 16 17 18 19 20 16 C 0.000000 17 H 1.066858 0.000000 18 C 1.391079 2.202632 0.000000 19 H 2.194739 2.657052 1.066767 0.000000 20 C 4.958079 5.837913 3.826467 3.888294 0.000000 21 H 4.794286 5.763409 3.658644 3.861318 1.075725 22 H 5.364640 6.246395 4.424114 4.633995 1.083331 23 H 5.805082 6.627967 4.574282 4.421391 1.077141 24 C 3.839778 3.846600 4.984195 5.840151 7.204289 25 H 4.501062 4.633175 5.470224 6.321645 7.125867 26 H 3.679561 3.855028 4.814419 5.770756 7.099978 27 H 4.525041 4.309901 5.775997 6.572971 8.222122 21 22 23 24 25 21 H 0.000000 22 H 1.782847 0.000000 23 H 1.764058 1.764793 0.000000 24 C 7.179847 7.024886 8.223806 0.000000 25 H 7.182508 6.787234 8.146709 1.082590 0.000000 26 H 6.916414 6.972708 8.148576 1.077565 1.780963 27 H 8.208360 8.065518 9.225827 1.076730 1.766917 26 27 26 H 0.000000 27 H 1.761496 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.666165 1.252035 -0.719199 2 1 0 1.169276 1.117134 -1.654251 3 6 0 -0.712706 1.235097 -0.715920 4 1 0 -1.218369 1.093885 -1.649031 5 6 0 1.393435 1.215180 0.457804 6 1 0 1.001744 1.653254 1.350882 7 6 0 -1.438876 1.187502 0.460804 8 1 0 -1.035681 1.617473 1.351705 9 8 0 -2.790758 1.104344 0.559606 10 8 0 2.758844 1.159828 0.536355 11 6 0 -1.111587 -1.498321 0.010380 12 6 0 1.179473 -1.477602 0.051989 13 8 0 0.046988 -1.817903 -0.685446 14 8 0 2.274261 -1.811464 -0.286111 15 8 0 -2.188450 -1.846568 -0.370617 16 6 0 -0.692557 -0.701781 1.178262 17 1 0 -1.344476 -0.621829 2.018972 18 6 0 0.698190 -0.677662 1.196788 19 1 0 1.311837 -0.577904 2.063665 20 6 0 3.571153 1.043778 -0.653773 21 1 0 3.471166 0.058402 -1.073561 22 1 0 3.303559 1.807795 -1.373688 23 1 0 4.582914 1.201964 -0.319782 24 6 0 -3.632869 0.993655 -0.617276 25 1 0 -3.482753 1.845434 -1.268381 26 1 0 -3.444932 0.069597 -1.138758 27 1 0 -4.640280 0.997613 -0.237204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0424838 0.4936988 0.3893121 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1074.2152894604 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629883904 A.U. after 14 cycles Convg = 0.5077D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002312749 0.000240704 -0.000129008 2 1 0.000071643 -0.000104917 0.000189733 3 6 0.000064856 -0.002428526 0.000707620 4 1 0.000074544 -0.000433393 0.000086821 5 6 -0.002538042 0.001091568 -0.000810696 6 1 0.000480435 -0.000050443 -0.000497619 7 6 -0.006371202 0.001792219 -0.000525595 8 1 -0.000035417 0.000528020 0.000455277 9 8 0.004735728 -0.001396171 0.000844387 10 8 0.003863436 0.001400215 0.003809921 11 6 0.002168873 0.000145945 -0.000953397 12 6 0.001532878 -0.000016779 0.000306257 13 8 -0.002581177 -0.001203308 -0.001690537 14 8 -0.001228707 -0.000481617 -0.000871813 15 8 0.002077781 -0.000771152 -0.000514723 16 6 -0.001674992 0.000718140 0.001589421 17 1 -0.000526175 0.000323310 -0.000037095 18 6 0.001787608 0.001842793 0.001450290 19 1 -0.000633638 -0.000366087 0.000167027 20 6 -0.002225151 -0.000975674 -0.001573178 21 1 0.000145857 -0.001589926 -0.000026799 22 1 -0.001188653 0.000406184 -0.000637379 23 1 -0.000174777 0.000131733 -0.000270934 24 6 0.000428202 0.000721292 -0.001723383 25 1 0.000170330 0.000105438 -0.000332657 26 1 -0.000888117 0.000479254 0.000830332 27 1 0.000151126 -0.000108823 0.000157728 ------------------------------------------------------------------- Cartesian Forces: Max 0.006371202 RMS 0.001502051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004365501 RMS 0.000633054 Search for a saddle point. Step number 42 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 27 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05307 -0.00399 0.00134 0.00230 0.00429 Eigenvalues --- 0.00775 0.00976 0.01003 0.01347 0.01592 Eigenvalues --- 0.01750 0.01917 0.01998 0.02053 0.02183 Eigenvalues --- 0.02598 0.02634 0.03272 0.03510 0.03648 Eigenvalues --- 0.03733 0.04021 0.04277 0.04543 0.04713 Eigenvalues --- 0.04789 0.04850 0.04967 0.05183 0.05446 Eigenvalues --- 0.05839 0.05952 0.06915 0.08193 0.08891 Eigenvalues --- 0.09318 0.10420 0.10779 0.11211 0.11470 Eigenvalues --- 0.12132 0.12567 0.13958 0.14242 0.14564 Eigenvalues --- 0.15197 0.16142 0.16297 0.17157 0.17439 Eigenvalues --- 0.20403 0.23633 0.24984 0.30161 0.31701 Eigenvalues --- 0.33256 0.33705 0.36270 0.36553 0.38934 Eigenvalues --- 0.40031 0.40080 0.40176 0.40316 0.40563 Eigenvalues --- 0.40642 0.40773 0.40932 0.41174 0.41612 Eigenvalues --- 0.44932 0.50470 0.54160 0.65737 0.78338 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 R26 1 0.56699 0.51588 0.16356 -0.16224 0.13289 D18 D82 D8 D11 D79 1 -0.12535 0.12408 0.12218 -0.11994 -0.11247 RFO step: Lambda0=1.543512919D-07 Lambda=-4.05201672D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05088259 RMS(Int)= 0.00370014 Iteration 2 RMS(Cart)= 0.00361680 RMS(Int)= 0.00146418 Iteration 3 RMS(Cart)= 0.00002299 RMS(Int)= 0.00146405 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00146405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02266 -0.00003 0.00000 0.00097 0.00097 2.02363 R2 2.60589 -0.00105 0.00000 -0.00381 -0.00330 2.60259 R3 2.61549 0.00137 0.00000 0.01092 0.01138 2.62687 R4 2.02327 0.00034 0.00000 0.00017 0.00017 2.02344 R5 2.61457 0.00065 0.00000 -0.00005 0.00002 2.61459 R6 2.02026 -0.00019 0.00000 0.00051 0.00051 2.02076 R7 2.58663 -0.00119 0.00000 -0.01477 -0.01496 2.57167 R8 4.05843 0.00008 0.00000 -0.07022 -0.06972 3.98871 R9 2.01869 0.00066 0.00000 0.00246 0.00246 2.02115 R10 2.56632 0.00437 0.00000 0.03720 0.03804 2.60435 R11 4.07109 0.00004 0.00000 0.06557 0.06693 4.13802 R12 2.74268 -0.00030 0.00000 -0.00602 -0.00444 2.73824 R13 2.73176 0.00345 0.00000 0.01485 0.01633 2.74809 R14 2.62434 0.00260 0.00000 0.03193 0.03249 2.65683 R15 2.25668 0.00163 0.00000 -0.00283 0.00161 2.25829 R16 2.78631 0.00237 0.00000 0.01832 0.02096 2.80728 R17 5.73910 -0.00018 0.00000 -0.07499 -0.07677 5.66233 R18 2.63353 0.00037 0.00000 -0.00668 -0.00649 2.62705 R19 2.25530 0.00126 0.00000 0.00044 0.00273 2.25803 R20 2.79149 0.00152 0.00000 0.01976 0.02066 2.81215 R21 5.63063 0.00056 0.00000 0.07621 0.07549 5.70613 R22 4.45152 -0.00026 0.00000 0.06621 0.06680 4.51832 R23 4.56692 -0.00056 0.00000 0.00727 0.01045 4.57736 R24 2.01607 -0.00011 0.00000 -0.00078 -0.00078 2.01529 R25 2.62876 -0.00094 0.00000 -0.00444 -0.00540 2.62336 R26 6.95336 0.00075 0.00000 0.03700 0.03237 6.98574 R27 2.01590 0.00015 0.00000 0.00143 0.00143 2.01732 R28 6.91383 0.00082 0.00000 0.03154 0.02910 6.94293 R29 2.03283 0.00011 0.00000 0.00692 0.00733 2.04015 R30 2.04720 -0.00090 0.00000 -0.00064 -0.00064 2.04656 R31 2.03550 0.00013 0.00000 -0.00003 -0.00003 2.03548 R32 2.04580 -0.00029 0.00000 0.00142 0.00142 2.04722 R33 2.03630 -0.00065 0.00000 -0.00931 -0.00911 2.02719 R34 2.03472 0.00013 0.00000 0.00028 0.00028 2.03500 A1 2.06070 -0.00025 0.00000 0.00270 0.00217 2.06287 A2 2.08583 -0.00005 0.00000 -0.00784 -0.00816 2.07766 A3 2.12125 0.00033 0.00000 0.00421 0.00489 2.12614 A4 2.06213 0.00053 0.00000 0.00862 0.00833 2.07045 A5 2.12616 -0.00137 0.00000 -0.01822 -0.01789 2.10827 A6 2.08152 0.00080 0.00000 0.00839 0.00823 2.08975 A7 2.10246 -0.00043 0.00000 -0.00730 -0.00736 2.09510 A8 2.18223 0.00054 0.00000 0.00163 0.00138 2.18362 A9 1.71730 0.00034 0.00000 0.01518 0.01462 1.73192 A10 1.91146 -0.00009 0.00000 0.00030 0.00120 1.91266 A11 1.52588 -0.00013 0.00000 0.01306 0.01357 1.53945 A12 1.84164 -0.00042 0.00000 -0.01720 -0.01830 1.82333 A13 2.09135 0.00027 0.00000 0.03148 0.03124 2.12259 A14 2.19747 -0.00084 0.00000 -0.02758 -0.02760 2.16987 A15 1.70277 0.00105 0.00000 0.02085 0.02021 1.72298 A16 1.91739 0.00041 0.00000 -0.00551 -0.00503 1.91236 A17 1.51525 -0.00015 0.00000 -0.00513 -0.00506 1.51019 A18 1.84100 -0.00046 0.00000 -0.00757 -0.00767 1.83333 A19 2.12148 -0.00011 0.00000 -0.00299 -0.00272 2.11876 A20 2.11360 0.00053 0.00000 0.00751 0.00739 2.12099 A21 2.12391 0.00034 0.00000 -0.00168 -0.00056 2.12335 A22 1.85886 -0.00051 0.00000 -0.01144 -0.01229 1.84657 A23 2.17753 0.00055 0.00000 -0.09586 -0.09604 2.08149 A24 2.30033 0.00017 0.00000 0.01302 0.01270 2.31303 A25 2.12613 -0.00056 0.00000 -0.00316 -0.00289 2.12324 A26 1.85205 0.00069 0.00000 0.00886 0.00884 1.86089 A27 2.15437 0.00026 0.00000 0.01551 0.01516 2.16952 A28 2.30489 -0.00013 0.00000 -0.00589 -0.00622 2.29867 A29 1.93544 -0.00065 0.00000 -0.00105 -0.00063 1.93482 A30 1.68255 0.00024 0.00000 -0.02018 -0.02132 1.66124 A31 1.55582 0.00022 0.00000 0.01883 0.01950 1.57532 A32 1.91301 -0.00025 0.00000 -0.01839 -0.01869 1.89432 A33 0.85967 0.00046 0.00000 -0.01553 -0.01544 0.84423 A34 2.08404 -0.00010 0.00000 0.00576 0.00551 2.08954 A35 1.87973 0.00043 0.00000 0.01082 0.01111 1.89084 A36 2.21320 -0.00043 0.00000 -0.00823 -0.00814 2.20507 A37 1.59422 0.00002 0.00000 0.07622 0.07569 1.66991 A38 2.42278 0.00044 0.00000 -0.07407 -0.07383 2.34895 A39 1.67613 0.00040 0.00000 0.00828 0.00719 1.68332 A40 1.91171 -0.00011 0.00000 0.01304 0.01324 1.92495 A41 1.58177 -0.00023 0.00000 0.00523 0.00595 1.58772 A42 0.88123 0.00055 0.00000 -0.01602 -0.01756 0.86367 A43 1.88181 0.00003 0.00000 -0.00618 -0.00609 1.87572 A44 2.08632 -0.00008 0.00000 -0.00660 -0.00699 2.07933 A45 2.19882 0.00004 0.00000 -0.00091 -0.00103 2.19779 A46 2.42336 0.00050 0.00000 0.00160 0.00127 2.42462 A47 1.62028 -0.00049 0.00000 0.00080 0.00103 1.62131 A48 1.92046 0.00005 0.00000 0.01328 0.00892 1.92938 A49 1.93017 0.00018 0.00000 -0.00638 -0.00358 1.92658 A50 1.83459 0.00043 0.00000 -0.00435 -0.00429 1.83031 A51 1.94306 -0.00039 0.00000 -0.00365 -0.00414 1.93892 A52 1.92073 -0.00015 0.00000 -0.00553 -0.00302 1.91770 A53 1.91187 -0.00007 0.00000 0.00659 0.00617 1.91804 A54 1.97826 0.00016 0.00000 -0.01546 -0.01857 1.95969 A55 0.71935 0.00040 0.00000 -0.00018 0.00078 0.72013 A56 2.27037 0.00047 0.00000 -0.05283 -0.05669 2.21368 A57 1.58337 -0.00002 0.00000 -0.02746 -0.02751 1.55587 A58 1.92541 0.00011 0.00000 0.00104 0.00292 1.92833 A59 1.93545 0.00024 0.00000 -0.00001 -0.00398 1.93147 A60 1.83005 -0.00009 0.00000 0.00226 0.00286 1.83291 A61 1.93849 -0.00036 0.00000 -0.01145 -0.01085 1.92764 A62 1.91680 -0.00004 0.00000 -0.00116 -0.00149 1.91531 A63 1.91469 0.00017 0.00000 0.01028 0.01146 1.92616 A64 1.97535 0.00063 0.00000 0.01321 0.01206 1.98742 A65 0.71473 0.00070 0.00000 0.00016 0.00238 0.71711 A66 2.23545 0.00085 0.00000 -0.03841 -0.04523 2.19022 A67 1.57629 0.00029 0.00000 0.01391 0.01680 1.59309 D1 -0.00644 0.00010 0.00000 -0.00153 -0.00168 -0.00812 D2 2.95876 -0.00007 0.00000 -0.00847 -0.00923 2.94954 D3 -2.95928 -0.00008 0.00000 0.00500 0.00575 -2.95353 D4 0.00592 -0.00025 0.00000 -0.00194 -0.00179 0.00413 D5 2.78873 -0.00011 0.00000 -0.00383 -0.00353 2.78520 D6 0.12990 -0.00012 0.00000 0.01027 0.00860 0.13850 D7 -1.88951 -0.00013 0.00000 0.01926 0.01966 -1.86985 D8 -0.54427 0.00005 0.00000 -0.00932 -0.00992 -0.55419 D9 3.08009 0.00004 0.00000 0.00478 0.00221 3.08230 D10 1.06067 0.00003 0.00000 0.01378 0.01327 1.07394 D11 0.51207 0.00061 0.00000 0.03711 0.03796 0.55003 D12 -3.08395 0.00026 0.00000 0.03226 0.03358 -3.05038 D13 -1.07027 0.00015 0.00000 0.02670 0.02705 -1.04322 D14 -2.80781 0.00041 0.00000 0.03008 0.03030 -2.77751 D15 -0.12065 0.00005 0.00000 0.02523 0.02592 -0.09474 D16 1.89303 -0.00006 0.00000 0.01967 0.01939 1.91242 D17 -0.07365 -0.00108 0.00000 0.04537 0.04628 -0.02736 D18 -2.77678 -0.00099 0.00000 0.06004 0.05941 -2.71737 D19 1.88660 -0.00066 0.00000 0.05191 0.05092 1.93753 D20 1.05087 0.00020 0.00000 -0.03701 -0.03713 1.01374 D21 -0.89252 0.00002 0.00000 -0.03705 -0.03700 -0.92952 D22 -3.14147 0.00012 0.00000 -0.04238 -0.04283 3.09889 D23 1.51583 0.00058 0.00000 -0.03965 -0.03971 1.47611 D24 -3.13058 -0.00024 0.00000 -0.04198 -0.04178 3.11083 D25 1.20922 -0.00042 0.00000 -0.04202 -0.04165 1.16757 D26 -1.03973 -0.00033 0.00000 -0.04735 -0.04748 -1.08721 D27 -2.66562 0.00013 0.00000 -0.04462 -0.04436 -2.70998 D28 -1.21858 -0.00040 0.00000 -0.03890 -0.03787 -1.25645 D29 3.12122 -0.00058 0.00000 -0.03894 -0.03774 3.08348 D30 0.87227 -0.00048 0.00000 -0.04428 -0.04357 0.82870 D31 -0.75362 -0.00002 0.00000 -0.04155 -0.04045 -0.79407 D32 0.05015 0.00114 0.00000 0.00229 0.00291 0.05306 D33 2.77488 0.00082 0.00000 0.00676 0.00795 2.78283 D34 -1.89871 0.00060 0.00000 -0.00332 -0.00188 -1.90058 D35 -1.01402 0.00010 0.00000 -0.03677 -0.03718 -1.05119 D36 -3.09972 0.00016 0.00000 -0.04390 -0.04383 3.13963 D37 0.93016 0.00060 0.00000 -0.03833 -0.03843 0.89173 D38 -1.48509 -0.00003 0.00000 0.04136 0.04105 -1.44404 D39 -3.10278 -0.00017 0.00000 -0.06814 -0.06841 3.11199 D40 1.09470 -0.00010 0.00000 -0.07527 -0.07507 1.01962 D41 -1.15861 0.00034 0.00000 -0.06971 -0.06967 -1.22828 D42 2.70933 -0.00029 0.00000 0.00998 0.00981 2.71914 D43 1.26521 -0.00053 0.00000 -0.06070 -0.06156 1.20365 D44 -0.82050 -0.00046 0.00000 -0.06784 -0.06822 -0.88872 D45 -3.07380 -0.00002 0.00000 -0.06227 -0.06282 -3.13662 D46 0.79413 -0.00065 0.00000 0.01742 0.01666 0.81079 D47 -1.02964 -0.00002 0.00000 -0.05604 -0.05631 -1.08595 D48 1.12548 -0.00024 0.00000 -0.06993 -0.07085 1.05464 D49 -3.09239 0.00003 0.00000 -0.05646 -0.05764 3.13316 D50 -1.24821 0.00044 0.00000 0.09776 0.10150 -1.14671 D51 0.90563 0.00010 0.00000 0.09793 0.09993 1.00557 D52 2.96754 0.00035 0.00000 0.10001 0.10298 3.07052 D53 -2.98714 -0.00002 0.00000 -0.00911 -0.01002 -2.99716 D54 0.16689 -0.00003 0.00000 -0.00187 -0.00214 0.16475 D55 2.27203 -0.00043 0.00000 -0.02446 -0.02386 2.24817 D56 1.88257 -0.00013 0.00000 -0.03053 -0.03084 1.85173 D57 -2.78385 0.00024 0.00000 -0.01945 -0.01977 -2.80362 D58 -0.08916 -0.00007 0.00000 -0.00548 -0.00498 -0.09414 D59 -1.24482 -0.00013 0.00000 -0.02208 -0.02156 -1.26639 D60 0.37194 0.00024 0.00000 -0.01101 -0.01050 0.36144 D61 3.06663 -0.00007 0.00000 0.00297 0.00429 3.07092 D62 -2.06903 0.00019 0.00000 -0.11274 -0.11490 -2.18393 D63 2.98062 -0.00010 0.00000 0.01855 0.01871 2.99933 D64 -0.17576 0.00000 0.00000 0.00698 0.00682 -0.16894 D65 -2.29373 -0.00044 0.00000 0.01977 0.02089 -2.27284 D66 -1.85407 -0.00001 0.00000 -0.02624 -0.02560 -1.87966 D67 0.11426 0.00003 0.00000 -0.01045 -0.01003 0.10423 D68 2.78566 0.00004 0.00000 -0.03610 -0.03553 2.75014 D69 1.27061 0.00010 0.00000 -0.03943 -0.03910 1.23150 D70 -3.04425 0.00014 0.00000 -0.02364 -0.02353 -3.06779 D71 -0.37285 0.00015 0.00000 -0.04929 -0.04903 -0.42188 D72 1.95524 0.00040 0.00000 0.14019 0.13953 2.09477 D73 -0.02255 0.00016 0.00000 0.04895 0.04856 0.02601 D74 -1.82668 -0.00026 0.00000 0.03684 0.03759 -1.78909 D75 1.82370 -0.00023 0.00000 0.06670 0.06751 1.89121 D76 -0.92474 -0.00034 0.00000 0.05970 0.06140 -0.86334 D77 1.78851 0.00053 0.00000 0.02311 0.02139 1.80990 D78 -0.01562 0.00010 0.00000 0.01100 0.01042 -0.00520 D79 -2.64842 0.00014 0.00000 0.04086 0.04034 -2.60808 D80 0.88632 0.00002 0.00000 0.03385 0.03423 0.92056 D81 -1.84263 0.00032 0.00000 0.04365 0.04248 -1.80015 D82 2.63642 -0.00011 0.00000 0.03154 0.03151 2.66793 D83 0.00362 -0.00007 0.00000 0.06140 0.06143 0.06505 D84 -2.74482 -0.00019 0.00000 0.05440 0.05532 -2.68950 D85 0.84713 0.00039 0.00000 0.03907 0.03774 0.88487 D86 -0.95700 -0.00004 0.00000 0.02696 0.02677 -0.93023 D87 2.69338 0.00000 0.00000 0.05683 0.05669 2.75007 D88 -0.05506 -0.00012 0.00000 0.04982 0.05058 -0.00448 D89 2.95945 -0.00034 0.00000 0.11418 0.11470 3.07415 D90 -0.54538 -0.00054 0.00000 -0.06106 -0.06142 -0.60681 D91 -1.79291 -0.00004 0.00000 0.07237 0.07228 -1.72063 D92 0.98545 -0.00024 0.00000 -0.10287 -0.10385 0.88160 D93 1.70591 0.00003 0.00000 0.07885 0.07998 1.78588 D94 -1.79892 -0.00017 0.00000 -0.09638 -0.09615 -1.89507 D95 -2.96612 0.00052 0.00000 -0.00079 -0.00085 -2.96697 D96 0.44854 0.00001 0.00000 0.11096 0.11272 0.56126 D97 -1.68432 0.00049 0.00000 -0.00049 -0.00198 -1.68631 D98 1.73034 -0.00002 0.00000 0.11126 0.11159 1.84193 D99 1.77286 0.00038 0.00000 -0.00578 -0.00654 1.76633 D100 -1.09566 -0.00013 0.00000 0.10597 0.10703 -0.98863 D101 0.24137 -0.00053 0.00000 -0.13842 -0.13880 0.10258 D102 -0.05861 -0.00052 0.00000 -0.17036 -0.16663 -0.22523 D103 0.17578 -0.00075 0.00000 -0.08575 -0.08508 0.09070 D104 -1.90492 -0.00052 0.00000 -0.13710 -0.13762 -2.04254 D105 -2.20490 -0.00052 0.00000 -0.16904 -0.16545 -2.37035 D106 -1.97051 -0.00074 0.00000 -0.08443 -0.08391 -2.05442 D107 2.25503 -0.00007 0.00000 -0.13922 -0.14060 2.11443 D108 1.95505 -0.00006 0.00000 -0.17116 -0.16843 1.78662 D109 2.18944 -0.00029 0.00000 -0.08655 -0.08689 2.10255 D110 -0.11039 -0.00011 0.00000 0.10847 0.11057 0.00018 D111 0.21210 0.00038 0.00000 0.18091 0.17549 0.38759 D112 -0.08824 -0.00023 0.00000 0.04739 0.04838 -0.03986 D113 2.03720 -0.00006 0.00000 0.10171 0.10396 2.14116 D114 2.35969 0.00044 0.00000 0.17415 0.16888 2.52857 D115 2.05935 -0.00018 0.00000 0.04064 0.04177 2.10112 D116 -2.12366 -0.00024 0.00000 0.09964 0.10259 -2.02107 D117 -1.80116 0.00026 0.00000 0.17208 0.16751 -1.63366 D118 -2.10151 -0.00036 0.00000 0.03856 0.04040 -2.06111 Item Value Threshold Converged? Maximum Force 0.004366 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.253381 0.001800 NO RMS Displacement 0.051590 0.001200 NO Predicted change in Energy=-2.023466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690826 -0.671827 0.194207 2 1 0 -1.209199 -1.487512 -0.266974 3 6 0 0.686041 -0.700340 0.207894 4 1 0 1.186269 -1.537322 -0.234553 5 6 0 -1.403791 0.468672 0.545289 6 1 0 -1.010416 1.141743 1.277220 7 6 0 1.413993 0.415805 0.580198 8 1 0 1.041248 1.113942 1.299640 9 8 0 2.788209 0.502279 0.521997 10 8 0 -2.758032 0.592222 0.492975 11 6 0 1.172956 1.003758 -2.100411 12 6 0 -1.129039 0.962946 -2.110898 13 8 0 0.024848 0.425361 -2.669582 14 8 0 -2.212335 0.716313 -2.550700 15 8 0 2.264701 0.791528 -2.537628 16 6 0 0.691736 1.808060 -0.947860 17 1 0 1.310183 2.578081 -0.545501 18 6 0 -0.696258 1.783065 -0.947013 19 1 0 -1.336465 2.559967 -0.591823 20 6 0 -3.602509 -0.491240 0.015749 21 1 0 -3.421915 -0.679080 -1.031935 22 1 0 -3.439251 -1.384660 0.605680 23 1 0 -4.610484 -0.138411 0.156113 24 6 0 3.590897 -0.580847 -0.009202 25 1 0 3.465694 -1.474685 0.589969 26 1 0 3.333592 -0.776322 -1.032123 27 1 0 4.608256 -0.234992 0.061726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070860 0.000000 3 C 1.377230 2.106437 0.000000 4 H 2.111019 2.396205 1.070760 0.000000 5 C 1.390078 2.127039 2.418227 3.367577 0.000000 6 H 2.136373 3.055656 2.722993 3.779983 1.069342 7 C 2.400457 3.349844 1.383584 2.128470 2.818496 8 H 2.722322 3.779730 2.147021 3.066591 2.638870 9 O 3.686415 4.534426 2.442143 2.701584 4.192200 10 O 2.441398 2.702166 3.689665 4.541119 1.360870 11 C 3.398019 3.904175 2.910207 3.152569 3.731711 12 C 2.859724 3.067773 3.381987 3.890072 2.715718 13 O 3.149174 3.309756 3.159785 3.336224 3.518278 14 O 3.431681 3.328443 4.244682 4.689767 3.209395 15 O 4.282460 4.734752 3.500818 3.448291 4.802754 16 C 3.060332 3.864966 2.761860 3.456147 2.900808 17 H 3.887558 4.791025 3.421287 4.128994 3.606257 18 C 2.707196 3.379680 3.067876 3.882844 2.110734 19 H 3.388095 4.062489 3.919143 4.824895 2.381401 20 C 2.922731 2.607762 4.297942 4.908088 2.456869 21 H 2.993714 2.476861 4.291029 4.754761 2.806741 22 H 2.869021 2.396922 4.200543 4.703693 2.753467 23 H 3.955971 3.683451 5.326502 5.975945 3.286775 24 C 4.287517 4.891770 2.915407 2.597666 5.133796 25 H 4.251807 4.752803 2.910681 2.424776 5.243140 26 H 4.208413 4.661352 2.924541 2.413760 5.145973 27 H 5.318707 5.959836 3.952428 3.673397 6.072371 6 7 8 9 10 6 H 0.000000 7 C 2.624992 0.000000 8 H 2.051975 1.069547 0.000000 9 O 3.925408 1.378164 2.007668 0.000000 10 O 1.992781 4.176664 3.918855 5.547046 0.000000 11 C 4.024244 2.754895 3.404384 3.120504 4.727333 12 C 3.394906 3.742776 4.045333 4.742276 3.093737 13 O 4.142731 3.534244 4.154748 4.222352 4.215925 14 O 4.034672 4.800321 5.056583 5.873050 3.094696 15 O 5.040050 3.253568 4.040472 3.117536 5.869593 16 C 2.879632 2.189746 2.378070 2.874151 3.931306 17 H 3.281853 2.439961 2.370775 2.762801 4.644614 18 C 2.336066 2.941927 2.917894 3.992483 2.782549 19 H 2.368753 3.679141 3.364839 4.742110 2.658883 20 C 3.313139 5.128999 5.078333 6.487268 1.454228 21 H 3.803015 5.213804 5.345184 6.509682 2.093395 22 H 3.568321 5.176515 5.176820 6.507596 2.093997 23 H 3.981981 6.064761 5.900688 7.435390 2.019624 24 C 5.078807 2.465688 3.329578 1.449015 6.475891 25 H 5.230064 2.789897 3.616982 2.090932 6.558679 26 H 5.280383 2.775897 3.776911 2.085078 6.427030 27 H 5.911201 3.300859 4.009439 2.016926 7.425123 11 12 13 14 15 11 C 0.000000 12 C 2.302381 0.000000 13 O 1.405934 1.390172 0.000000 14 O 3.427183 1.194899 2.259153 0.000000 15 O 1.195035 3.424756 2.273419 4.477687 0.000000 16 C 1.485546 2.319935 2.306712 3.492082 2.456607 17 H 2.216996 3.317972 3.286032 4.460397 2.841030 18 C 2.330581 1.488128 2.308809 2.451176 3.504352 19 H 3.315843 2.213841 3.275179 2.829030 4.458916 20 C 5.433067 3.571463 4.605310 3.158707 6.526055 21 H 5.008635 3.019552 3.972638 2.390994 6.063613 22 H 5.856614 4.269442 5.099363 3.985241 6.866677 23 H 6.312260 4.297998 5.457902 3.715980 7.442392 24 C 3.567991 5.392422 4.561445 6.466787 3.167829 25 H 4.317113 5.860742 5.106296 6.848670 4.044745 26 H 2.996377 4.909571 3.882410 5.940652 2.422236 27 H 4.243892 6.250753 5.376220 7.365474 3.647277 16 17 18 19 20 16 C 0.000000 17 H 1.066444 0.000000 18 C 1.388220 2.195238 0.000000 19 H 2.192197 2.647115 1.067521 0.000000 20 C 4.965468 5.819818 3.813879 3.848892 0.000000 21 H 4.807812 5.765282 3.674041 3.877400 1.079602 22 H 5.447202 6.291714 4.468708 4.627722 1.082991 23 H 5.755089 6.551786 4.497791 4.308115 1.077127 24 C 3.872091 3.932951 4.984704 5.872228 7.194008 25 H 4.564666 4.728682 5.504280 6.382459 7.159356 26 H 3.696693 3.947532 4.774663 5.756225 7.020599 27 H 4.531275 4.377144 5.764372 6.601411 8.214892 21 22 23 24 25 21 H 0.000000 22 H 1.783235 0.000000 23 H 1.765355 1.768342 0.000000 24 C 7.087677 7.102618 8.214970 0.000000 25 H 7.120584 6.905549 8.197470 1.083342 0.000000 26 H 6.756207 6.994561 8.057741 1.072745 1.770972 27 H 8.116462 8.147392 9.219730 1.076878 1.766729 26 27 26 H 0.000000 27 H 1.764741 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.691655 1.250712 -0.706064 2 1 0 1.202944 1.111049 -1.636558 3 6 0 -0.685382 1.271096 -0.716945 4 1 0 -1.192811 1.154629 -1.652614 5 6 0 1.414161 1.174155 0.479027 6 1 0 1.027010 1.617832 1.371639 7 6 0 -1.403919 1.220365 0.464341 8 1 0 -1.024786 1.644871 1.369871 9 8 0 -2.777456 1.132645 0.535301 10 8 0 2.769295 1.083803 0.565147 11 6 0 -1.161053 -1.493504 0.057670 12 6 0 1.140526 -1.484504 -0.002410 13 8 0 -0.018256 -1.817380 -0.694506 14 8 0 2.221325 -1.805698 -0.398002 15 8 0 -2.254944 -1.828566 -0.287647 16 6 0 -0.672126 -0.701847 1.215719 17 1 0 -1.283916 -0.601083 2.083395 18 6 0 0.715623 -0.689582 1.181684 19 1 0 1.362448 -0.633011 2.029043 20 6 0 3.604503 1.025068 -0.623867 21 1 0 3.421270 0.112533 -1.170902 22 1 0 3.434694 1.894074 -1.247457 23 1 0 4.615438 1.032517 -0.252170 24 6 0 -3.589414 1.020293 -0.659581 25 1 0 -3.470765 1.898619 -1.282555 26 1 0 -3.334798 0.134432 -1.208399 27 1 0 -4.603878 0.961578 -0.303095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0421292 0.4932566 0.3900694 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1073.1010441991 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629540024 A.U. after 13 cycles Convg = 0.9697D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002000468 -0.000350625 0.000094681 2 1 -0.000106068 -0.000582392 0.000858286 3 6 -0.004069540 0.003973028 0.000834163 4 1 -0.000242244 0.000378384 0.000379128 5 6 0.006687160 -0.000607703 -0.001263622 6 1 0.001049248 -0.000155248 0.000014741 7 6 0.014351418 0.001133944 -0.004639793 8 1 -0.000600040 -0.001204722 -0.001160405 9 8 -0.009037337 0.001161977 0.004038004 10 8 -0.008200967 -0.002727569 0.001286339 11 6 -0.005082870 -0.000469108 0.002220532 12 6 -0.000016391 -0.000321331 0.000886951 13 8 0.005265220 0.003422688 0.002687318 14 8 0.000483519 0.001021545 0.000344358 15 8 -0.003490863 0.000903400 0.001168367 16 6 0.005296261 -0.004814656 -0.001067755 17 1 0.000576006 -0.000215701 -0.000255735 18 6 -0.001215150 -0.002679008 -0.004526972 19 1 -0.000400271 -0.000894197 0.000657622 20 6 0.001612497 0.002052186 -0.002720120 21 1 -0.000227463 0.000305056 0.002468845 22 1 -0.000292429 0.000453905 -0.000341913 23 1 0.000199064 -0.000128370 -0.000066621 24 6 -0.001412513 -0.000364777 0.001854255 25 1 0.000233061 0.000583925 0.000255550 26 1 0.000826082 0.000083294 -0.003190977 27 1 -0.000184922 0.000042074 -0.000815226 ------------------------------------------------------------------- Cartesian Forces: Max 0.014351418 RMS 0.002961073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008212146 RMS 0.001161971 Search for a saddle point. Step number 43 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05310 -0.00029 0.00133 0.00252 0.00412 Eigenvalues --- 0.00769 0.00983 0.00995 0.01369 0.01577 Eigenvalues --- 0.01752 0.01908 0.02006 0.02063 0.02194 Eigenvalues --- 0.02608 0.02639 0.03290 0.03515 0.03670 Eigenvalues --- 0.03748 0.04029 0.04273 0.04540 0.04732 Eigenvalues --- 0.04803 0.04906 0.04986 0.05204 0.05473 Eigenvalues --- 0.05877 0.06006 0.06930 0.08209 0.08929 Eigenvalues --- 0.09371 0.10557 0.10874 0.11213 0.11474 Eigenvalues --- 0.12170 0.12574 0.14021 0.14343 0.14673 Eigenvalues --- 0.15200 0.16222 0.16424 0.17277 0.17575 Eigenvalues --- 0.20502 0.23859 0.25225 0.30226 0.31686 Eigenvalues --- 0.33365 0.33672 0.36151 0.36423 0.38973 Eigenvalues --- 0.40032 0.40081 0.40177 0.40317 0.40567 Eigenvalues --- 0.40645 0.40773 0.40934 0.41174 0.41625 Eigenvalues --- 0.44962 0.50512 0.54210 0.66176 0.78711 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R26 1 0.56895 0.51264 -0.16432 0.16229 0.12930 D18 D11 D8 D82 D79 1 -0.12919 -0.12338 0.12245 0.12210 -0.11535 RFO step: Lambda0=6.981907840D-05 Lambda=-2.82669518D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.03721472 RMS(Int)= 0.00123761 Iteration 2 RMS(Cart)= 0.00136285 RMS(Int)= 0.00051585 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00051585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02363 0.00013 0.00000 0.00097 0.00097 2.02460 R2 2.60259 0.00035 0.00000 0.00663 0.00734 2.60993 R3 2.62687 -0.00230 0.00000 -0.00711 -0.00677 2.62010 R4 2.02344 -0.00057 0.00000 0.00023 0.00023 2.02368 R5 2.61459 0.00055 0.00000 -0.00108 -0.00068 2.61392 R6 2.02076 0.00030 0.00000 0.00018 0.00018 2.02095 R7 2.57167 0.00591 0.00000 0.01686 0.01792 2.58959 R8 3.98871 -0.00015 0.00000 0.02404 0.02342 4.01213 R9 2.02115 -0.00136 0.00000 -0.00252 -0.00252 2.01863 R10 2.60435 -0.00821 0.00000 -0.02941 -0.02887 2.57548 R11 4.13802 -0.00200 0.00000 0.01786 0.01748 4.15550 R12 2.73824 0.00137 0.00000 0.00372 0.00429 2.74253 R13 2.74809 -0.00246 0.00000 -0.01230 -0.01166 2.73643 R14 2.65683 -0.00528 0.00000 -0.01977 -0.01993 2.63690 R15 2.25829 -0.00264 0.00000 0.00152 0.00160 2.25989 R16 2.80728 -0.00506 0.00000 -0.02273 -0.02246 2.78481 R17 5.66233 0.00009 0.00000 -0.13838 -0.13869 5.52364 R18 2.62705 -0.00055 0.00000 -0.00224 -0.00256 2.62449 R19 2.25803 -0.00054 0.00000 -0.00061 -0.00105 2.25698 R20 2.81215 -0.00327 0.00000 -0.00672 -0.00688 2.80527 R21 5.70613 0.00061 0.00000 -0.06857 -0.06863 5.63750 R22 4.51832 -0.00003 0.00000 -0.03862 -0.03825 4.48007 R23 4.57736 0.00025 0.00000 -0.11394 -0.11361 4.46375 R24 2.01529 0.00008 0.00000 -0.00047 -0.00047 2.01482 R25 2.62336 0.00147 0.00000 0.00005 -0.00037 2.62298 R26 6.98574 -0.00286 0.00000 -0.10497 -0.10550 6.88023 R27 2.01732 -0.00019 0.00000 -0.00038 -0.00038 2.01694 R28 6.94293 -0.00041 0.00000 -0.13552 -0.13600 6.80693 R29 2.04015 -0.00200 0.00000 -0.00659 -0.00606 2.03409 R30 2.04656 -0.00060 0.00000 -0.00024 -0.00024 2.04631 R31 2.03548 -0.00024 0.00000 -0.00020 -0.00020 2.03528 R32 2.04722 -0.00037 0.00000 -0.00160 -0.00160 2.04562 R33 2.02719 0.00177 0.00000 0.00617 0.00642 2.03361 R34 2.03500 -0.00021 0.00000 -0.00058 -0.00058 2.03442 A1 2.06287 0.00041 0.00000 0.00210 0.00189 2.06476 A2 2.07766 0.00072 0.00000 0.00352 0.00332 2.08098 A3 2.12614 -0.00113 0.00000 -0.00300 -0.00267 2.12347 A4 2.07045 -0.00140 0.00000 -0.00720 -0.00749 2.06296 A5 2.10827 0.00295 0.00000 0.01683 0.01717 2.12545 A6 2.08975 -0.00147 0.00000 -0.00619 -0.00647 2.08328 A7 2.09510 -0.00035 0.00000 0.00131 0.00116 2.09626 A8 2.18362 -0.00038 0.00000 0.00197 0.00177 2.18539 A9 1.73192 -0.00001 0.00000 -0.01164 -0.01258 1.71934 A10 1.91266 0.00075 0.00000 -0.00397 -0.00372 1.90894 A11 1.53945 -0.00014 0.00000 0.00264 0.00305 1.54250 A12 1.82333 0.00015 0.00000 0.01152 0.01243 1.83576 A13 2.12259 -0.00155 0.00000 -0.01553 -0.01577 2.10682 A14 2.16987 0.00219 0.00000 0.02054 0.02055 2.19042 A15 1.72298 -0.00131 0.00000 -0.00914 -0.01013 1.71284 A16 1.91236 -0.00059 0.00000 -0.00269 -0.00243 1.90993 A17 1.51019 0.00004 0.00000 -0.01399 -0.01380 1.49639 A18 1.83333 0.00081 0.00000 0.01292 0.01333 1.84666 A19 2.11876 0.00063 0.00000 0.00658 0.00579 2.12454 A20 2.12099 -0.00041 0.00000 0.00446 0.00163 2.12262 A21 2.12335 -0.00071 0.00000 -0.00469 -0.00498 2.11837 A22 1.84657 0.00129 0.00000 0.00671 0.00689 1.85346 A23 2.08149 -0.00023 0.00000 -0.02388 -0.02411 2.05737 A24 2.31303 -0.00057 0.00000 -0.00180 -0.00175 2.31129 A25 2.12324 0.00136 0.00000 -0.00136 -0.00178 2.12146 A26 1.86089 -0.00136 0.00000 -0.00374 -0.00327 1.85761 A27 2.16952 0.00100 0.00000 0.03708 0.03738 2.20690 A28 2.29867 0.00001 0.00000 0.00527 0.00520 2.30387 A29 1.93482 0.00096 0.00000 0.00097 0.00056 1.93538 A30 1.66124 0.00045 0.00000 -0.00114 -0.00166 1.65958 A31 1.57532 -0.00077 0.00000 -0.01367 -0.01347 1.56185 A32 1.89432 0.00058 0.00000 0.00711 0.00717 1.90149 A33 0.84423 -0.00008 0.00000 0.00787 0.00783 0.85206 A34 2.08954 0.00024 0.00000 0.00362 0.00370 2.09325 A35 1.89084 -0.00097 0.00000 -0.00104 -0.00108 1.88976 A36 2.20507 0.00067 0.00000 0.00167 0.00168 2.20675 A37 1.66991 -0.00039 0.00000 0.01311 0.01312 1.68303 A38 2.34895 -0.00017 0.00000 -0.01241 -0.01252 2.33643 A39 1.68332 0.00006 0.00000 0.02763 0.02699 1.71031 A40 1.92495 0.00015 0.00000 -0.00281 -0.00255 1.92240 A41 1.58772 -0.00026 0.00000 -0.02444 -0.02444 1.56328 A42 0.86367 0.00011 0.00000 0.01023 0.00980 0.87347 A43 1.87572 0.00012 0.00000 -0.00179 -0.00203 1.87369 A44 2.07933 -0.00019 0.00000 0.00111 0.00154 2.08087 A45 2.19779 0.00009 0.00000 0.00308 0.00301 2.20080 A46 2.42462 0.00046 0.00000 0.01398 0.01426 2.43888 A47 1.62131 -0.00053 0.00000 -0.02184 -0.02218 1.59913 A48 1.92938 0.00034 0.00000 0.00710 0.00661 1.93599 A49 1.92658 0.00031 0.00000 0.00254 0.00177 1.92836 A50 1.83031 -0.00042 0.00000 -0.00069 0.00040 1.83071 A51 1.93892 -0.00050 0.00000 -0.00718 -0.00646 1.93246 A52 1.91770 0.00030 0.00000 0.00260 0.00207 1.91977 A53 1.91804 -0.00002 0.00000 -0.00396 -0.00402 1.91402 A54 1.95969 0.00032 0.00000 0.05290 0.05185 2.01154 A55 0.72013 -0.00072 0.00000 0.02160 0.02161 0.74174 A56 2.21368 -0.00003 0.00000 0.05106 0.04992 2.26360 A57 1.55587 0.00083 0.00000 0.04186 0.04112 1.59698 A58 1.92833 -0.00027 0.00000 -0.00282 -0.00287 1.92545 A59 1.93147 0.00009 0.00000 -0.00052 -0.00105 1.93042 A60 1.83291 0.00023 0.00000 -0.00246 -0.00211 1.83080 A61 1.92764 0.00049 0.00000 0.01045 0.01067 1.93831 A62 1.91531 0.00012 0.00000 0.00400 0.00397 1.91928 A63 1.92616 -0.00069 0.00000 -0.00941 -0.00940 1.91675 A64 1.98742 -0.00152 0.00000 0.02782 0.02738 2.01480 A65 0.71711 -0.00120 0.00000 0.00914 0.00953 0.72663 A66 2.19022 -0.00153 0.00000 0.00959 0.00813 2.19835 A67 1.59309 -0.00097 0.00000 0.02855 0.02838 1.62147 D1 -0.00812 -0.00014 0.00000 0.00573 0.00576 -0.00236 D2 2.94954 0.00023 0.00000 0.02627 0.02625 2.97579 D3 -2.95353 -0.00029 0.00000 -0.01012 -0.01013 -2.96366 D4 0.00413 0.00008 0.00000 0.01042 0.01036 0.01450 D5 2.78520 -0.00039 0.00000 -0.01071 -0.01074 2.77446 D6 0.13850 -0.00063 0.00000 -0.00788 -0.00773 0.13077 D7 -1.86985 -0.00063 0.00000 -0.01421 -0.01435 -1.88420 D8 -0.55419 -0.00028 0.00000 0.00511 0.00513 -0.54906 D9 3.08230 -0.00052 0.00000 0.00794 0.00814 3.09043 D10 1.07394 -0.00051 0.00000 0.00161 0.00152 1.07546 D11 0.55003 -0.00069 0.00000 -0.02540 -0.02538 0.52465 D12 -3.05038 -0.00071 0.00000 -0.01990 -0.01977 -3.07014 D13 -1.04322 0.00034 0.00000 -0.00056 -0.00053 -1.04375 D14 -2.77751 -0.00030 0.00000 -0.00470 -0.00472 -2.78223 D15 -0.09474 -0.00033 0.00000 0.00080 0.00089 -0.09384 D16 1.91242 0.00072 0.00000 0.02014 0.02013 1.93255 D17 -0.02736 -0.00095 0.00000 -0.07908 -0.07969 -0.10705 D18 -2.71737 -0.00094 0.00000 -0.07759 -0.07796 -2.79532 D19 1.93753 -0.00106 0.00000 -0.08365 -0.08485 1.85268 D20 1.01374 0.00009 0.00000 -0.02384 -0.02388 0.98986 D21 -0.92952 -0.00010 0.00000 -0.03331 -0.03297 -0.96249 D22 3.09889 -0.00013 0.00000 -0.02383 -0.02387 3.07502 D23 1.47611 0.00036 0.00000 -0.01571 -0.01515 1.46096 D24 3.11083 -0.00029 0.00000 -0.02275 -0.02292 3.08791 D25 1.16757 -0.00048 0.00000 -0.03221 -0.03201 1.13556 D26 -1.08721 -0.00051 0.00000 -0.02273 -0.02290 -1.11011 D27 -2.70998 -0.00002 0.00000 -0.01461 -0.01419 -2.72417 D28 -1.25645 0.00046 0.00000 -0.02548 -0.02516 -1.28161 D29 3.08348 0.00027 0.00000 -0.03495 -0.03426 3.04923 D30 0.82870 0.00024 0.00000 -0.02546 -0.02515 0.80355 D31 -0.79407 0.00073 0.00000 -0.01734 -0.01644 -0.81051 D32 0.05306 0.00026 0.00000 0.07132 0.07138 0.12444 D33 2.78283 -0.00009 0.00000 0.07243 0.07259 2.85542 D34 -1.90058 0.00009 0.00000 0.06103 0.06155 -1.83903 D35 -1.05119 -0.00109 0.00000 -0.03952 -0.03934 -1.09053 D36 3.13963 -0.00127 0.00000 -0.04163 -0.04160 3.09803 D37 0.89173 -0.00183 0.00000 -0.03946 -0.03952 0.85220 D38 -1.44404 -0.00109 0.00000 -0.01265 -0.01303 -1.45708 D39 3.11199 0.00050 0.00000 -0.02159 -0.02147 3.09053 D40 1.01962 0.00031 0.00000 -0.02370 -0.02373 0.99590 D41 -1.22828 -0.00024 0.00000 -0.02154 -0.02165 -1.24993 D42 2.71914 0.00050 0.00000 0.00527 0.00484 2.72398 D43 1.20365 0.00107 0.00000 -0.01551 -0.01556 1.18808 D44 -0.88872 0.00089 0.00000 -0.01762 -0.01782 -0.90654 D45 -3.13662 0.00034 0.00000 -0.01546 -0.01575 3.13081 D46 0.81079 0.00108 0.00000 0.01136 0.01074 0.82153 D47 -1.08595 -0.00067 0.00000 -0.08323 -0.08294 -1.16888 D48 1.05464 -0.00017 0.00000 -0.07226 -0.07208 0.98255 D49 3.13316 -0.00081 0.00000 -0.08513 -0.08498 3.04819 D50 -1.14671 0.00096 0.00000 0.12359 0.12223 -1.02448 D51 1.00557 0.00077 0.00000 0.12112 0.11982 1.12538 D52 3.07052 0.00066 0.00000 0.11733 0.11619 -3.09648 D53 -2.99716 0.00032 0.00000 0.00748 0.00714 -2.99002 D54 0.16475 -0.00007 0.00000 -0.00234 -0.00243 0.16233 D55 2.24817 0.00095 0.00000 0.00996 0.00974 2.25791 D56 1.85173 0.00073 0.00000 0.00248 0.00228 1.85401 D57 -2.80362 0.00012 0.00000 -0.01356 -0.01385 -2.81747 D58 -0.09414 0.00014 0.00000 -0.00449 -0.00455 -0.09869 D59 -1.26639 0.00027 0.00000 -0.00884 -0.00876 -1.27515 D60 0.36144 -0.00034 0.00000 -0.02489 -0.02489 0.33656 D61 3.07092 -0.00032 0.00000 -0.01581 -0.01559 3.05533 D62 -2.18393 -0.00048 0.00000 -0.05054 -0.05018 -2.23411 D63 2.99933 -0.00028 0.00000 0.00263 0.00297 3.00230 D64 -0.16894 0.00020 0.00000 0.00854 0.00867 -0.16027 D65 -2.27284 0.00012 0.00000 0.02780 0.02775 -2.24509 D66 -1.87966 -0.00040 0.00000 -0.01849 -0.01869 -1.89835 D67 0.10423 -0.00019 0.00000 -0.01114 -0.01124 0.09299 D68 2.75014 -0.00010 0.00000 -0.00613 -0.00603 2.74411 D69 1.23150 0.00017 0.00000 -0.01192 -0.01232 1.21918 D70 -3.06779 0.00038 0.00000 -0.00457 -0.00488 -3.07267 D71 -0.42188 0.00046 0.00000 0.00044 0.00034 -0.42154 D72 2.09477 -0.00033 0.00000 0.03626 0.03524 2.13001 D73 0.02601 -0.00030 0.00000 0.03732 0.03732 0.06332 D74 -1.78909 -0.00048 0.00000 0.00769 0.00840 -1.78070 D75 1.89121 -0.00046 0.00000 0.00311 0.00342 1.89463 D76 -0.86334 -0.00043 0.00000 0.03073 0.03129 -0.83205 D77 1.80990 0.00005 0.00000 0.03852 0.03794 1.84784 D78 -0.00520 -0.00013 0.00000 0.00889 0.00902 0.00382 D79 -2.60808 -0.00012 0.00000 0.00431 0.00404 -2.60405 D80 0.92056 -0.00009 0.00000 0.03193 0.03191 0.95246 D81 -1.80015 -0.00010 0.00000 0.04890 0.04857 -1.75159 D82 2.66793 -0.00028 0.00000 0.01927 0.01965 2.68758 D83 0.06505 -0.00027 0.00000 0.01469 0.01467 0.07972 D84 -2.68950 -0.00024 0.00000 0.04231 0.04254 -2.64696 D85 0.88487 0.00025 0.00000 0.06108 0.06043 0.94530 D86 -0.93023 0.00006 0.00000 0.03145 0.03151 -0.89872 D87 2.75007 0.00008 0.00000 0.02687 0.02654 2.77661 D88 -0.00448 0.00011 0.00000 0.05449 0.05441 0.04993 D89 3.07415 0.00054 0.00000 0.04632 0.04582 3.11997 D90 -0.60681 0.00123 0.00000 -0.01034 -0.01027 -0.61707 D91 -1.72063 -0.00017 0.00000 0.01744 0.01743 -1.70320 D92 0.88160 0.00052 0.00000 -0.03922 -0.03866 0.84294 D93 1.78588 -0.00065 0.00000 0.00800 0.00825 1.79413 D94 -1.89507 0.00005 0.00000 -0.04866 -0.04784 -1.94292 D95 -2.96697 0.00010 0.00000 0.01522 0.01587 -2.95111 D96 0.56126 0.00072 0.00000 0.04025 0.03914 0.60040 D97 -1.68631 -0.00002 0.00000 0.00731 0.00763 -1.67867 D98 1.84193 0.00060 0.00000 0.03234 0.03090 1.87283 D99 1.76633 -0.00002 0.00000 0.02802 0.02851 1.79484 D100 -0.98863 0.00059 0.00000 0.05306 0.05178 -0.93685 D101 0.10258 0.00032 0.00000 -0.07242 -0.07343 0.02915 D102 -0.22523 0.00029 0.00000 -0.09600 -0.09785 -0.32308 D103 0.09070 0.00051 0.00000 -0.05535 -0.05631 0.03438 D104 -2.04254 0.00004 0.00000 -0.07565 -0.07581 -2.11835 D105 -2.37035 0.00001 0.00000 -0.09923 -0.10023 -2.47058 D106 -2.05442 0.00023 0.00000 -0.05858 -0.05869 -2.11311 D107 2.11443 0.00019 0.00000 -0.06764 -0.06787 2.04656 D108 1.78662 0.00016 0.00000 -0.09122 -0.09229 1.69433 D109 2.10255 0.00038 0.00000 -0.05057 -0.05076 2.05180 D110 0.00018 0.00015 0.00000 0.05337 0.05371 0.05389 D111 0.38759 -0.00100 0.00000 0.08756 0.08783 0.47542 D112 -0.03986 0.00065 0.00000 0.03654 0.03690 -0.00296 D113 2.14116 0.00021 0.00000 0.05662 0.05670 2.19786 D114 2.52857 -0.00094 0.00000 0.09081 0.09082 2.61939 D115 2.10112 0.00071 0.00000 0.03979 0.03990 2.14102 D116 -2.02107 0.00023 0.00000 0.06232 0.06246 -1.95860 D117 -1.63366 -0.00092 0.00000 0.09651 0.09659 -1.53707 D118 -2.06111 0.00073 0.00000 0.04550 0.04566 -2.01545 Item Value Threshold Converged? Maximum Force 0.008212 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.193246 0.001800 NO RMS Displacement 0.037261 0.001200 NO Predicted change in Energy=-1.583327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703493 -0.679275 0.226324 2 1 0 -1.226820 -1.505931 -0.210264 3 6 0 0.677374 -0.705450 0.227569 4 1 0 1.167827 -1.552777 -0.206347 5 6 0 -1.410174 0.461579 0.574787 6 1 0 -1.007755 1.143120 1.293995 7 6 0 1.426573 0.398612 0.592340 8 1 0 1.050813 1.102418 1.302650 9 8 0 2.786060 0.482951 0.546115 10 8 0 -2.774510 0.586132 0.544180 11 6 0 1.190089 1.014441 -2.081000 12 6 0 -1.100853 0.926387 -2.122664 13 8 0 0.072042 0.421201 -2.668490 14 8 0 -2.170297 0.656535 -2.580836 15 8 0 2.290369 0.833035 -2.512980 16 6 0 0.687476 1.795400 -0.936815 17 1 0 1.290776 2.564916 -0.511792 18 6 0 -0.699709 1.750834 -0.955159 19 1 0 -1.358061 2.514878 -0.605907 20 6 0 -3.620313 -0.458832 0.006100 21 1 0 -3.371635 -0.663995 -1.020884 22 1 0 -3.541513 -1.356784 0.606153 23 1 0 -4.621016 -0.065994 0.071301 24 6 0 3.595837 -0.563702 -0.049713 25 1 0 3.531649 -1.469791 0.539083 26 1 0 3.295330 -0.741900 -1.067565 27 1 0 4.602038 -0.181502 -0.027727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071373 0.000000 3 C 1.381116 2.111498 0.000000 4 H 2.109988 2.395109 1.070883 0.000000 5 C 1.386496 2.126268 2.416686 3.363612 0.000000 6 H 2.133922 3.054219 2.719216 3.775188 1.069439 7 C 2.415158 3.363324 1.383224 2.124328 2.837499 8 H 2.722223 3.778889 2.136268 3.056276 2.645168 9 O 3.691885 4.542132 2.441377 2.707224 4.196386 10 O 2.447734 2.709476 3.699180 4.547554 1.370352 11 C 3.431919 3.961487 2.924105 3.178903 3.757689 12 C 2.872941 3.096662 3.368765 3.868519 2.754627 13 O 3.192562 3.382863 3.165901 3.340582 3.566152 14 O 3.437448 3.344551 4.225088 4.654281 3.251730 15 O 4.330598 4.810809 3.532605 3.503249 4.833870 16 C 3.067850 3.884738 2.758648 3.460434 2.909322 17 H 3.879008 4.795936 3.408549 4.130836 3.591630 18 C 2.702100 3.382194 3.054265 3.868108 2.123128 19 H 3.365068 4.042359 3.899768 4.804746 2.369133 20 C 2.933417 2.621457 4.310450 4.916110 2.460748 21 H 2.945292 2.442579 4.237314 4.696821 2.767745 22 H 2.942388 2.458980 4.285623 4.782934 2.801791 23 H 3.968266 3.697738 5.339125 5.983170 3.292619 24 C 4.309732 4.916462 2.935031 2.626411 5.147946 25 H 4.319625 4.817246 2.971220 2.479961 5.305947 26 H 4.203410 4.665678 2.921026 2.434232 5.127128 27 H 5.334883 5.980219 3.967705 3.702175 6.076452 6 7 8 9 10 6 H 0.000000 7 C 2.640561 0.000000 8 H 2.058988 1.068213 0.000000 9 O 3.922777 1.362885 1.991775 0.000000 10 O 1.998470 4.205541 3.933817 5.561527 0.000000 11 C 4.029599 2.753528 3.387658 3.119509 4.774209 12 C 3.424792 3.746689 4.048880 4.735727 3.166853 13 O 4.169942 3.531045 4.146324 4.207540 4.295499 14 O 4.074627 4.803441 5.065158 5.862885 3.183671 15 O 5.046467 3.252365 4.020957 3.118706 5.921164 16 C 2.876767 2.198998 2.372223 2.885421 3.954873 17 H 3.250479 2.435246 2.342794 2.773017 4.642974 18 C 2.350085 2.957081 2.929585 4.001491 2.812356 19 H 2.369401 3.697102 3.382353 4.757060 2.655012 20 C 3.324212 5.152664 5.092932 6.497706 1.448055 21 H 3.769915 5.172468 5.298780 6.456638 2.090168 22 H 3.625269 5.269106 5.255686 6.589871 2.089751 23 H 4.001574 6.087748 5.920392 7.442551 2.014564 24 C 5.090369 2.458453 3.328963 1.451287 6.500473 25 H 5.291823 2.815158 3.654291 2.090252 6.632834 26 H 5.258023 2.747418 3.749305 2.088918 6.419062 27 H 5.913658 3.287035 4.003693 2.017070 7.438401 11 12 13 14 15 11 C 0.000000 12 C 2.293013 0.000000 13 O 1.395388 1.388820 0.000000 14 O 3.416157 1.194341 2.256357 0.000000 15 O 1.195881 3.414886 2.261585 4.464672 0.000000 16 C 1.473661 2.315069 2.294751 3.488078 2.445344 17 H 2.208285 3.316561 3.276000 4.461153 2.829019 18 C 2.319726 1.484487 2.301962 2.450092 3.494242 19 H 3.304585 2.211338 3.268475 2.830815 4.447085 20 C 5.446696 3.577450 4.643423 3.168412 6.553690 21 H 4.974970 2.983235 3.968775 2.370752 6.043653 22 H 5.935618 4.314642 5.190597 4.011307 6.966717 23 H 6.290364 4.264956 5.456062 3.682649 7.433304 24 C 3.521972 5.345689 4.499462 6.414348 3.118141 25 H 4.303388 5.855480 5.082644 6.838666 4.019810 26 H 2.922982 4.819009 3.782242 5.841121 2.362116 27 H 4.157837 6.175690 5.278044 7.285958 3.542539 16 17 18 19 20 16 C 0.000000 17 H 1.066194 0.000000 18 C 1.388022 2.195753 0.000000 19 H 2.193484 2.650981 1.067318 0.000000 20 C 4.952545 5.790515 3.786367 3.786198 0.000000 21 H 4.746797 5.694130 3.602071 3.785753 1.076396 22 H 5.495576 6.323017 4.491195 4.607203 1.082862 23 H 5.714996 6.496997 4.441974 4.215019 1.077023 24 C 3.848490 3.913448 4.962724 5.859020 7.217128 25 H 4.574830 4.733362 5.523548 6.410762 7.242698 26 H 3.640863 3.906681 4.710276 5.698578 7.004214 27 H 4.478658 4.329156 5.718616 6.567157 8.227097 21 22 23 24 25 21 H 0.000000 22 H 1.776531 0.000000 23 H 1.763923 1.765654 0.000000 24 C 7.035546 7.211165 8.232802 0.000000 25 H 7.123071 7.074382 8.285856 1.082497 0.000000 26 H 6.667584 7.065539 8.026357 1.076141 1.779604 27 H 8.049759 8.252303 9.224309 1.076569 1.768246 26 27 26 H 0.000000 27 H 1.761474 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.726306 1.257728 -0.714193 2 1 0 1.242708 1.127021 -1.643755 3 6 0 -0.654523 1.281067 -0.729860 4 1 0 -1.151858 1.169645 -1.671685 5 6 0 1.439639 1.185923 0.472555 6 1 0 1.046905 1.630747 1.362269 7 6 0 -1.396887 1.251112 0.436892 8 1 0 -1.011536 1.672503 1.339672 9 8 0 -2.756588 1.191675 0.508549 10 8 0 2.803860 1.101346 0.570609 11 6 0 -1.188475 -1.473105 0.094655 12 6 0 1.101639 -1.503801 -0.016430 13 8 0 -0.078480 -1.831435 -0.671255 14 8 0 2.165270 -1.851432 -0.433914 15 8 0 -2.293918 -1.805858 -0.217439 16 6 0 -0.671285 -0.672050 1.218266 17 1 0 -1.267925 -0.531793 2.090688 18 6 0 0.715497 -0.687182 1.161588 19 1 0 1.379575 -0.628225 1.995070 20 6 0 3.641050 0.947327 -0.600824 21 1 0 3.380510 0.055921 -1.145014 22 1 0 3.566660 1.820263 -1.237249 23 1 0 4.643388 0.863933 -0.215671 24 6 0 -3.575515 0.999802 -0.674150 25 1 0 -3.507070 1.863603 -1.322965 26 1 0 -3.286738 0.102462 -1.193254 27 1 0 -4.580456 0.898629 -0.301513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0389539 0.4924462 0.3881501 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.3368982776 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630431684 A.U. after 13 cycles Convg = 0.9038D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842771 0.000684135 0.000604453 2 1 0.000363910 -0.000025220 0.000414537 3 6 -0.001292073 0.000566701 0.000370538 4 1 0.000022260 0.000075423 -0.000079563 5 6 -0.001407949 -0.001631468 -0.000553387 6 1 0.000472813 0.000383785 -0.000834206 7 6 0.000837446 -0.000680214 -0.000347808 8 1 -0.001018230 0.000094330 -0.000401484 9 8 -0.000528165 -0.000055818 0.001054495 10 8 0.002246763 0.000763961 0.001659419 11 6 0.001462865 -0.000781775 -0.001498374 12 6 -0.000323967 -0.001518221 -0.000088776 13 8 0.000344635 -0.000020866 0.000043063 14 8 -0.000819133 0.001002026 0.000464002 15 8 -0.001481573 0.000810584 0.001380312 16 6 0.000823108 -0.000092081 0.001440247 17 1 0.000327750 0.000141810 -0.000545794 18 6 0.000196598 0.001065087 -0.001213386 19 1 -0.000356639 -0.000500242 0.000443573 20 6 -0.000099201 -0.001049851 -0.000920478 21 1 -0.000559410 0.000613415 -0.000089274 22 1 0.000223678 0.000241685 0.000078423 23 1 -0.000041556 -0.000224750 -0.000406174 24 6 -0.001154411 0.000512673 -0.000946256 25 1 -0.000204347 0.000269520 -0.000099063 26 1 0.001066959 -0.000382997 0.000145343 27 1 0.000055098 -0.000261631 -0.000074381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246763 RMS 0.000784510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001667258 RMS 0.000336813 Search for a saddle point. Step number 44 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05334 0.00010 0.00145 0.00255 0.00410 Eigenvalues --- 0.00766 0.00989 0.00993 0.01372 0.01562 Eigenvalues --- 0.01756 0.01916 0.02009 0.02091 0.02200 Eigenvalues --- 0.02609 0.02644 0.03291 0.03542 0.03676 Eigenvalues --- 0.03748 0.04034 0.04288 0.04556 0.04738 Eigenvalues --- 0.04810 0.04921 0.05002 0.05198 0.05475 Eigenvalues --- 0.05863 0.06028 0.06942 0.08215 0.08922 Eigenvalues --- 0.09426 0.10609 0.10873 0.11229 0.11495 Eigenvalues --- 0.12210 0.12610 0.14079 0.14373 0.14728 Eigenvalues --- 0.15348 0.16243 0.16607 0.17353 0.17574 Eigenvalues --- 0.20511 0.23903 0.25389 0.30250 0.31692 Eigenvalues --- 0.33470 0.33880 0.36146 0.36411 0.38974 Eigenvalues --- 0.40035 0.40081 0.40177 0.40321 0.40571 Eigenvalues --- 0.40650 0.40774 0.40938 0.41181 0.41617 Eigenvalues --- 0.44980 0.50527 0.54218 0.66490 0.78916 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D18 1 0.56862 0.51248 -0.16397 0.16156 -0.13268 D11 D8 D82 R26 D33 1 -0.12478 0.12320 0.12273 0.12065 0.11555 RFO step: Lambda0=3.006408602D-07 Lambda=-5.41545808D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02761781 RMS(Int)= 0.00124141 Iteration 2 RMS(Cart)= 0.00106491 RMS(Int)= 0.00052508 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00052507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02460 -0.00033 0.00000 -0.00082 -0.00082 2.02378 R2 2.60993 -0.00146 0.00000 -0.00408 -0.00404 2.60589 R3 2.62010 -0.00090 0.00000 -0.00405 -0.00403 2.61607 R4 2.02368 -0.00002 0.00000 0.00002 0.00002 2.02370 R5 2.61392 -0.00072 0.00000 -0.00003 0.00000 2.61391 R6 2.02095 -0.00014 0.00000 -0.00098 -0.00098 2.01996 R7 2.58959 -0.00130 0.00000 -0.00938 -0.00952 2.58007 R8 4.01213 0.00012 0.00000 0.03513 0.03543 4.04756 R9 2.01863 0.00015 0.00000 0.00048 0.00048 2.01911 R10 2.57548 -0.00051 0.00000 -0.00132 -0.00135 2.57413 R11 4.15550 -0.00021 0.00000 -0.04724 -0.04661 4.10889 R12 2.74253 0.00032 0.00000 -0.00131 -0.00082 2.74172 R13 2.73643 0.00139 0.00000 0.00489 0.00557 2.74200 R14 2.63690 0.00027 0.00000 -0.00363 -0.00331 2.63359 R15 2.25989 -0.00167 0.00000 -0.00689 -0.00527 2.25462 R16 2.78481 0.00032 0.00000 0.00563 0.00632 2.79114 R17 5.52364 -0.00024 0.00000 -0.01375 -0.01410 5.50953 R18 2.62449 0.00054 0.00000 0.00316 0.00347 2.62796 R19 2.25698 0.00005 0.00000 -0.00179 -0.00096 2.25602 R20 2.80527 0.00027 0.00000 -0.00669 -0.00641 2.79887 R21 5.63750 -0.00014 0.00000 -0.06900 -0.06917 5.56833 R22 4.48007 -0.00042 0.00000 -0.08251 -0.08218 4.39789 R23 4.46375 0.00014 0.00000 -0.04964 -0.04871 4.41504 R24 2.01482 0.00007 0.00000 0.00097 0.00097 2.01579 R25 2.62298 0.00007 0.00000 0.00414 0.00371 2.62669 R26 6.88023 -0.00039 0.00000 -0.06590 -0.06757 6.81266 R27 2.01694 0.00001 0.00000 -0.00059 -0.00059 2.01635 R28 6.80693 -0.00002 0.00000 -0.03721 -0.03831 6.76862 R29 2.03409 -0.00039 0.00000 -0.00040 -0.00013 2.03396 R30 2.04631 -0.00014 0.00000 -0.00105 -0.00105 2.04527 R31 2.03528 -0.00007 0.00000 -0.00014 -0.00014 2.03514 R32 2.04562 -0.00027 0.00000 -0.00064 -0.00064 2.04499 R33 2.03361 -0.00056 0.00000 -0.00019 -0.00018 2.03344 R34 2.03442 -0.00004 0.00000 0.00026 0.00026 2.03468 A1 2.06476 -0.00020 0.00000 0.00072 0.00057 2.06534 A2 2.08098 0.00032 0.00000 0.00349 0.00343 2.08441 A3 2.12347 -0.00009 0.00000 -0.00240 -0.00229 2.12118 A4 2.06296 0.00003 0.00000 0.00224 0.00214 2.06511 A5 2.12545 0.00003 0.00000 -0.00269 -0.00255 2.12290 A6 2.08328 -0.00004 0.00000 0.00084 0.00076 2.08405 A7 2.09626 -0.00022 0.00000 -0.00419 -0.00428 2.09198 A8 2.18539 0.00025 0.00000 0.00764 0.00733 2.19272 A9 1.71934 0.00058 0.00000 0.00049 0.00046 1.71980 A10 1.90894 0.00007 0.00000 0.00022 0.00072 1.90966 A11 1.54250 -0.00064 0.00000 -0.02638 -0.02645 1.51605 A12 1.83576 -0.00033 0.00000 0.01355 0.01316 1.84892 A13 2.10682 -0.00037 0.00000 -0.00966 -0.00967 2.09714 A14 2.19042 0.00008 0.00000 0.00207 0.00192 2.19234 A15 1.71284 0.00054 0.00000 0.00536 0.00533 1.71818 A16 1.90993 0.00031 0.00000 0.00175 0.00191 1.91184 A17 1.49639 -0.00033 0.00000 0.00321 0.00332 1.49971 A18 1.84666 -0.00039 0.00000 0.00380 0.00351 1.85017 A19 2.12454 -0.00007 0.00000 -0.00345 -0.00329 2.12125 A20 2.12262 0.00000 0.00000 0.00077 0.00062 2.12324 A21 2.11837 0.00064 0.00000 0.00464 0.00514 2.12351 A22 1.85346 0.00013 0.00000 0.00355 0.00323 1.85669 A23 2.05737 -0.00008 0.00000 0.05168 0.05173 2.10910 A24 2.31129 -0.00077 0.00000 -0.00818 -0.00835 2.30294 A25 2.12146 0.00074 0.00000 0.00385 0.00407 2.12554 A26 1.85761 -0.00002 0.00000 0.00130 0.00131 1.85892 A27 2.20690 0.00003 0.00000 -0.00129 -0.00136 2.20554 A28 2.30387 -0.00072 0.00000 -0.00493 -0.00521 2.29866 A29 1.93538 -0.00016 0.00000 -0.00276 -0.00273 1.93265 A30 1.65958 0.00024 0.00000 0.02055 0.02010 1.67968 A31 1.56185 0.00013 0.00000 0.00123 0.00175 1.56360 A32 1.90149 -0.00036 0.00000 0.00496 0.00466 1.90615 A33 0.85206 0.00021 0.00000 0.01803 0.01805 0.87011 A34 2.09325 -0.00007 0.00000 -0.00743 -0.00783 2.08542 A35 1.88976 -0.00006 0.00000 -0.00660 -0.00632 1.88344 A36 2.20675 0.00013 0.00000 0.00218 0.00202 2.20876 A37 1.68303 -0.00002 0.00000 -0.03414 -0.03445 1.64858 A38 2.33643 -0.00013 0.00000 0.04051 0.04060 2.37702 A39 1.71031 0.00006 0.00000 -0.00655 -0.00688 1.70344 A40 1.92240 -0.00028 0.00000 -0.00795 -0.00784 1.91456 A41 1.56328 -0.00002 0.00000 -0.00496 -0.00471 1.55857 A42 0.87347 0.00016 0.00000 0.01384 0.01335 0.88683 A43 1.87369 0.00012 0.00000 0.00342 0.00342 1.87711 A44 2.08087 -0.00004 0.00000 0.00143 0.00117 2.08203 A45 2.20080 0.00004 0.00000 0.00535 0.00537 2.20617 A46 2.43888 0.00001 0.00000 0.00514 0.00508 2.44396 A47 1.59913 -0.00012 0.00000 -0.01006 -0.01007 1.58906 A48 1.93599 0.00013 0.00000 0.00048 -0.00051 1.93548 A49 1.92836 -0.00031 0.00000 -0.00358 -0.00276 1.92560 A50 1.83071 0.00033 0.00000 -0.00057 -0.00077 1.82994 A51 1.93246 0.00024 0.00000 0.00688 0.00660 1.93906 A52 1.91977 -0.00053 0.00000 -0.00474 -0.00400 1.91577 A53 1.91402 0.00013 0.00000 0.00104 0.00096 1.91498 A54 2.01154 -0.00013 0.00000 0.02043 0.01948 2.03102 A55 0.74174 -0.00010 0.00000 0.00129 0.00159 0.74333 A56 2.26360 -0.00032 0.00000 0.04302 0.04194 2.30554 A57 1.59698 -0.00018 0.00000 0.01992 0.02015 1.61713 A58 1.92545 -0.00026 0.00000 -0.00357 -0.00266 1.92279 A59 1.93042 0.00054 0.00000 0.00962 0.00825 1.93867 A60 1.83080 -0.00002 0.00000 -0.00014 -0.00018 1.83062 A61 1.93831 -0.00009 0.00000 -0.00106 -0.00108 1.93723 A62 1.91928 0.00007 0.00000 -0.00245 -0.00258 1.91670 A63 1.91675 -0.00024 0.00000 -0.00240 -0.00177 1.91498 A64 2.01480 -0.00033 0.00000 0.01178 0.01134 2.02614 A65 0.72663 -0.00037 0.00000 0.00773 0.00856 0.73519 A66 2.19835 -0.00070 0.00000 0.05045 0.04905 2.24740 A67 1.62147 -0.00043 0.00000 -0.00130 -0.00045 1.62102 D1 -0.00236 0.00016 0.00000 0.00313 0.00304 0.00067 D2 2.97579 0.00030 0.00000 0.00604 0.00567 2.98146 D3 -2.96366 0.00000 0.00000 -0.00880 -0.00861 -2.97227 D4 0.01450 0.00015 0.00000 -0.00589 -0.00597 0.00852 D5 2.77446 0.00018 0.00000 0.01246 0.01247 2.78693 D6 0.13077 -0.00008 0.00000 0.00331 0.00282 0.13359 D7 -1.88420 -0.00026 0.00000 -0.01888 -0.01887 -1.90307 D8 -0.54906 0.00029 0.00000 0.02420 0.02395 -0.52511 D9 3.09043 0.00003 0.00000 0.01506 0.01430 3.10473 D10 1.07546 -0.00015 0.00000 -0.00713 -0.00739 1.06807 D11 0.52465 -0.00025 0.00000 -0.00602 -0.00583 0.51882 D12 -3.07014 -0.00011 0.00000 -0.02233 -0.02175 -3.09189 D13 -1.04375 -0.00013 0.00000 -0.01160 -0.01143 -1.05518 D14 -2.78223 -0.00009 0.00000 -0.00296 -0.00305 -2.78528 D15 -0.09384 0.00004 0.00000 -0.01926 -0.01896 -0.11280 D16 1.93255 0.00003 0.00000 -0.00854 -0.00864 1.92390 D17 -0.10705 -0.00068 0.00000 -0.05934 -0.05905 -0.16610 D18 -2.79532 -0.00084 0.00000 -0.06631 -0.06640 -2.86172 D19 1.85268 -0.00004 0.00000 -0.04237 -0.04233 1.81035 D20 0.98986 0.00020 0.00000 0.02227 0.02235 1.01220 D21 -0.96249 0.00012 0.00000 0.02382 0.02393 -0.93856 D22 3.07502 0.00017 0.00000 0.02247 0.02236 3.09738 D23 1.46096 0.00032 0.00000 0.03205 0.03209 1.49305 D24 3.08791 -0.00009 0.00000 0.01392 0.01409 3.10200 D25 1.13556 -0.00016 0.00000 0.01546 0.01567 1.15124 D26 -1.11011 -0.00012 0.00000 0.01412 0.01410 -1.09601 D27 -2.72417 0.00003 0.00000 0.02370 0.02384 -2.70034 D28 -1.28161 -0.00021 0.00000 0.00772 0.00814 -1.27348 D29 3.04923 -0.00029 0.00000 0.00927 0.00972 3.05895 D30 0.80355 -0.00025 0.00000 0.00792 0.00815 0.81170 D31 -0.81051 -0.00010 0.00000 0.01750 0.01788 -0.79263 D32 0.12444 0.00060 0.00000 0.03668 0.03662 0.16106 D33 2.85542 0.00058 0.00000 0.01933 0.01952 2.87494 D34 -1.83903 0.00017 0.00000 0.02473 0.02499 -1.81404 D35 -1.09053 -0.00009 0.00000 0.02530 0.02512 -1.06540 D36 3.09803 -0.00004 0.00000 0.03180 0.03185 3.12988 D37 0.85220 -0.00014 0.00000 0.02758 0.02764 0.87984 D38 -1.45708 -0.00021 0.00000 -0.01759 -0.01750 -1.47458 D39 3.09053 0.00032 0.00000 0.03468 0.03448 3.12500 D40 0.99590 0.00037 0.00000 0.04118 0.04120 1.03710 D41 -1.24993 0.00027 0.00000 0.03697 0.03699 -1.21294 D42 2.72398 0.00020 0.00000 -0.00821 -0.00815 2.71583 D43 1.18808 0.00010 0.00000 0.03191 0.03150 1.21959 D44 -0.90654 0.00015 0.00000 0.03841 0.03823 -0.86831 D45 3.13081 0.00005 0.00000 0.03419 0.03402 -3.11836 D46 0.82153 -0.00002 0.00000 -0.01098 -0.01112 0.81041 D47 -1.16888 0.00004 0.00000 0.02359 0.02308 -1.14581 D48 0.98255 0.00011 0.00000 0.02640 0.02555 1.00810 D49 3.04819 0.00010 0.00000 0.02834 0.02754 3.07573 D50 -1.02448 -0.00026 0.00000 -0.03336 -0.03213 -1.05661 D51 1.12538 -0.00009 0.00000 -0.02676 -0.02599 1.09940 D52 -3.09648 0.00011 0.00000 -0.02765 -0.02667 -3.12315 D53 -2.99002 -0.00020 0.00000 0.00796 0.00769 -2.98232 D54 0.16233 -0.00010 0.00000 0.00645 0.00641 0.16873 D55 2.25791 -0.00028 0.00000 0.00778 0.00735 2.26526 D56 1.85401 -0.00028 0.00000 0.00639 0.00607 1.86008 D57 -2.81747 -0.00001 0.00000 0.01889 0.01869 -2.79878 D58 -0.09869 0.00003 0.00000 -0.00549 -0.00534 -0.10404 D59 -1.27515 -0.00017 0.00000 0.00451 0.00446 -1.27068 D60 0.33656 0.00010 0.00000 0.01701 0.01708 0.35364 D61 3.05533 0.00013 0.00000 -0.00738 -0.00695 3.04838 D62 -2.23411 0.00012 0.00000 0.07645 0.07599 -2.15813 D63 3.00230 -0.00006 0.00000 -0.01453 -0.01455 2.98775 D64 -0.16027 0.00012 0.00000 -0.00497 -0.00509 -0.16536 D65 -2.24509 0.00015 0.00000 -0.02446 -0.02400 -2.26909 D66 -1.89835 0.00016 0.00000 0.01183 0.01205 -1.88630 D67 0.09299 -0.00008 0.00000 0.00154 0.00173 0.09472 D68 2.74411 0.00016 0.00000 0.02106 0.02123 2.76534 D69 1.21918 0.00040 0.00000 0.02296 0.02299 1.24218 D70 -3.07267 0.00016 0.00000 0.01267 0.01268 -3.05999 D71 -0.42154 0.00040 0.00000 0.03219 0.03217 -0.38937 D72 2.13001 -0.00036 0.00000 -0.07068 -0.07093 2.05909 D73 0.06332 -0.00007 0.00000 -0.02966 -0.02969 0.03363 D74 -1.78070 -0.00007 0.00000 -0.02035 -0.02005 -1.80075 D75 1.89463 -0.00031 0.00000 -0.04013 -0.03975 1.85487 D76 -0.83205 0.00003 0.00000 -0.03993 -0.03932 -0.87138 D77 1.84784 0.00003 0.00000 -0.00709 -0.00763 1.84021 D78 0.00382 0.00002 0.00000 0.00222 0.00201 0.00582 D79 -2.60405 -0.00021 0.00000 -0.01755 -0.01769 -2.62174 D80 0.95246 0.00013 0.00000 -0.01736 -0.01727 0.93520 D81 -1.75159 0.00000 0.00000 -0.03670 -0.03712 -1.78871 D82 2.68758 -0.00001 0.00000 -0.02739 -0.02748 2.66010 D83 0.07972 -0.00025 0.00000 -0.04716 -0.04719 0.03253 D84 -2.64696 0.00010 0.00000 -0.04697 -0.04676 -2.69372 D85 0.94530 -0.00007 0.00000 -0.01316 -0.01346 0.93185 D86 -0.89872 -0.00008 0.00000 -0.00385 -0.00382 -0.90254 D87 2.77661 -0.00032 0.00000 -0.02362 -0.02352 2.75308 D88 0.04993 0.00002 0.00000 -0.02343 -0.02310 0.02684 D89 3.11997 0.00007 0.00000 -0.06417 -0.06348 3.05649 D90 -0.61707 -0.00004 0.00000 0.03595 0.03520 -0.58188 D91 -1.70320 0.00030 0.00000 -0.02824 -0.02794 -1.73115 D92 0.84294 0.00019 0.00000 0.07188 0.07073 0.91367 D93 1.79413 0.00032 0.00000 -0.04863 -0.04810 1.74602 D94 -1.94292 0.00021 0.00000 0.05149 0.05057 -1.89234 D95 -2.95111 -0.00031 0.00000 0.00956 0.00945 -2.94165 D96 0.60040 -0.00014 0.00000 -0.05691 -0.05595 0.54445 D97 -1.67867 -0.00065 0.00000 0.00811 0.00767 -1.67101 D98 1.87283 -0.00048 0.00000 -0.05837 -0.05774 1.81509 D99 1.79484 -0.00039 0.00000 0.00681 0.00657 1.80140 D100 -0.93685 -0.00022 0.00000 -0.05966 -0.05884 -0.99568 D101 0.02915 0.00000 0.00000 0.06681 0.06699 0.09614 D102 -0.32308 -0.00014 0.00000 0.07595 0.07722 -0.24586 D103 0.03438 -0.00013 0.00000 0.03267 0.03288 0.06726 D104 -2.11835 0.00014 0.00000 0.06623 0.06624 -2.05211 D105 -2.47058 0.00000 0.00000 0.07537 0.07646 -2.39411 D106 -2.11311 0.00000 0.00000 0.03209 0.03212 -2.08099 D107 2.04656 0.00017 0.00000 0.06356 0.06337 2.10993 D108 1.69433 0.00003 0.00000 0.07270 0.07360 1.76793 D109 2.05180 0.00004 0.00000 0.02942 0.02926 2.08105 D110 0.05389 0.00009 0.00000 -0.06283 -0.06259 -0.00870 D111 0.47542 -0.00028 0.00000 -0.08100 -0.08335 0.39206 D112 -0.00296 0.00012 0.00000 -0.02785 -0.02741 -0.03037 D113 2.19786 0.00006 0.00000 -0.06138 -0.06095 2.13691 D114 2.61939 -0.00030 0.00000 -0.07955 -0.08171 2.53768 D115 2.14102 0.00009 0.00000 -0.02640 -0.02577 2.11524 D116 -1.95860 -0.00006 0.00000 -0.06680 -0.06610 -2.02470 D117 -1.53707 -0.00043 0.00000 -0.08497 -0.08686 -1.62394 D118 -2.01545 -0.00003 0.00000 -0.03182 -0.03093 -2.04637 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.152610 0.001800 NO RMS Displacement 0.027711 0.001200 NO Predicted change in Energy=-3.205265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697990 -0.691207 0.235562 2 1 0 -1.217046 -1.526721 -0.187995 3 6 0 0.680884 -0.708187 0.234147 4 1 0 1.178108 -1.556001 -0.191056 5 6 0 -1.407733 0.445544 0.582732 6 1 0 -0.993153 1.138704 1.282903 7 6 0 1.420486 0.405609 0.588762 8 1 0 1.028288 1.109153 1.290783 9 8 0 2.779405 0.496286 0.563654 10 8 0 -2.767518 0.567969 0.573803 11 6 0 1.174020 0.977304 -2.098183 12 6 0 -1.116473 0.937744 -2.117875 13 8 0 0.041379 0.404405 -2.673621 14 8 0 -2.196420 0.703707 -2.569743 15 8 0 2.266190 0.782780 -2.537267 16 6 0 0.700191 1.768626 -0.944562 17 1 0 1.322547 2.536509 -0.543445 18 6 0 -0.689636 1.751046 -0.955983 19 1 0 -1.335652 2.517063 -0.589398 20 6 0 -3.620130 -0.452568 -0.006687 21 1 0 -3.404591 -0.583238 -1.053085 22 1 0 -3.511767 -1.384562 0.532790 23 1 0 -4.622101 -0.076849 0.114617 24 6 0 3.598088 -0.539101 -0.038598 25 1 0 3.507707 -1.459876 0.522717 26 1 0 3.334348 -0.689429 -1.070937 27 1 0 4.606675 -0.168207 0.028416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070937 0.000000 3 C 1.378979 2.109584 0.000000 4 H 2.109411 2.395335 1.070896 0.000000 5 C 1.384364 2.126079 2.411416 3.360283 0.000000 6 H 2.128995 3.052567 2.704310 3.761432 1.068919 7 C 2.411575 3.360629 1.383222 2.124801 2.828507 8 H 2.708287 3.765122 2.130702 3.053087 2.622196 9 O 3.689181 4.541933 2.441950 2.710281 4.187489 10 O 2.445992 2.715147 3.692616 4.545791 1.365314 11 C 3.425597 3.954258 2.919559 3.170928 3.759723 12 C 2.892625 3.131795 3.386974 3.898269 2.760503 13 O 3.195368 3.389870 3.178356 3.361321 3.564471 14 O 3.472868 3.406861 4.258418 4.706578 3.259873 15 O 4.318284 4.794352 3.523764 3.486908 4.831752 16 C 3.065677 3.886837 2.743051 3.442284 2.920020 17 H 3.886845 4.804760 3.397709 4.110192 3.618679 18 C 2.717434 3.407598 3.056560 3.874293 2.141878 19 H 3.373450 4.065389 3.891899 4.802866 2.381234 20 C 2.941859 2.638463 4.315329 4.926930 2.459415 21 H 2.999660 2.534540 4.285287 4.763454 2.778800 22 H 2.913147 2.409457 4.257346 4.748502 2.789039 23 H 3.973753 3.713233 5.341772 5.993642 3.290013 24 C 4.307503 4.917645 2.934801 2.629379 5.139438 25 H 4.284997 4.778376 2.939258 2.438390 5.272170 26 H 4.238713 4.711245 2.957104 2.484856 5.148797 27 H 5.334408 5.983989 3.968090 3.705295 6.071001 6 7 8 9 10 6 H 0.000000 7 C 2.616278 0.000000 8 H 2.021673 1.068469 0.000000 9 O 3.893869 1.362173 1.992670 0.000000 10 O 1.994224 4.191176 3.900651 5.547395 0.000000 11 C 4.019257 2.758124 3.394659 3.145475 4.779412 12 C 3.408942 3.747694 4.030923 4.750089 3.179279 13 O 4.154941 3.541903 4.145740 4.240893 4.296792 14 O 4.059551 4.811135 5.046463 5.883879 3.197884 15 O 5.034252 3.260296 4.036445 3.156133 5.921411 16 C 2.868068 2.174332 2.353576 2.866477 3.971399 17 H 3.263720 2.414998 2.342718 2.740549 4.674615 18 C 2.340874 2.940927 2.900215 3.989732 2.838575 19 H 2.350040 3.666414 3.332493 4.727236 2.683700 20 C 3.331096 5.147702 5.072494 6.494587 1.451004 21 H 3.773189 5.191805 5.292289 6.482362 2.092344 22 H 3.643207 5.247376 5.235004 6.566383 2.089967 23 H 4.001465 6.080331 5.892102 7.437231 2.016462 24 C 5.063683 2.455201 3.329845 1.450853 6.490113 25 H 5.252452 2.800159 3.652034 2.087743 6.594938 26 H 5.254512 2.759815 3.759060 2.094223 6.443522 27 H 5.885561 3.285583 4.003757 2.016667 7.430890 11 12 13 14 15 11 C 0.000000 12 C 2.290919 0.000000 13 O 1.393635 1.390656 0.000000 14 O 3.414248 1.193835 2.260114 0.000000 15 O 1.193093 3.412083 2.260873 4.463429 0.000000 16 C 1.477005 2.316743 2.298864 3.487925 2.441506 17 H 2.206896 3.314167 3.274891 4.455129 2.818040 18 C 2.318730 1.481096 2.301762 2.443673 3.489256 19 H 3.308435 2.208740 3.271624 2.819742 4.446931 20 C 5.422431 3.557862 4.610161 3.151694 6.525234 21 H 4.948858 2.946633 3.933991 2.327264 6.018850 22 H 5.870010 4.261052 5.109434 3.964431 6.892561 23 H 6.293070 4.278183 5.454715 3.701213 7.431016 24 C 3.523844 5.360182 4.525895 6.444190 3.124846 25 H 4.272594 5.839894 5.070262 6.839698 3.991788 26 H 2.915519 4.853203 3.822135 5.897172 2.336340 27 H 4.197349 6.211612 5.335805 7.334355 3.600691 16 17 18 19 20 16 C 0.000000 17 H 1.066708 0.000000 18 C 1.389985 2.199095 0.000000 19 H 2.197944 2.658667 1.067007 0.000000 20 C 4.947574 5.801099 3.787463 3.791715 0.000000 21 H 4.732047 5.686685 3.581800 3.755979 1.076327 22 H 5.464956 6.316935 4.473578 4.606241 1.082308 23 H 5.731878 6.526984 4.466728 4.245558 1.076952 24 C 3.813683 3.859058 4.946811 5.829692 7.218807 25 H 4.523083 4.677897 5.487647 6.364823 7.218102 26 H 3.605105 3.838263 4.707609 5.685277 7.039424 27 H 4.467508 4.292785 5.718696 6.550086 8.231793 21 22 23 24 25 21 H 0.000000 22 H 1.780058 0.000000 23 H 1.761331 1.765736 0.000000 24 C 7.075920 7.182710 8.234601 0.000000 25 H 7.143635 7.019885 8.256700 1.082161 0.000000 26 H 6.739799 7.065723 8.067581 1.076048 1.778588 27 H 8.094583 8.224537 9.229631 1.076708 1.766486 26 27 26 H 0.000000 27 H 1.760416 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.709916 1.264844 -0.730310 2 1 0 1.221865 1.143984 -1.663159 3 6 0 -0.668995 1.276733 -0.737215 4 1 0 -1.173357 1.163997 -1.675153 5 6 0 1.427564 1.205802 0.452043 6 1 0 1.021484 1.634458 1.343076 7 6 0 -1.400687 1.240317 0.436073 8 1 0 -0.999959 1.662829 1.331911 9 8 0 -2.759314 1.193593 0.522456 10 8 0 2.787805 1.148828 0.554911 11 6 0 -1.171597 -1.483740 0.069631 12 6 0 1.118474 -1.501470 0.009871 13 8 0 -0.045987 -1.839265 -0.671194 14 8 0 2.193906 -1.854243 -0.369916 15 8 0 -2.267916 -1.825921 -0.253583 16 6 0 -0.685458 -0.665871 1.199366 17 1 0 -1.301188 -0.542846 2.061694 18 6 0 0.704147 -0.678290 1.169334 19 1 0 1.356473 -0.594073 2.009501 20 6 0 3.631256 0.940551 -0.607252 21 1 0 3.407302 0.000167 -1.080541 22 1 0 3.522544 1.762517 -1.302913 23 1 0 4.635859 0.923030 -0.219577 24 6 0 -3.587326 0.978921 -0.649418 25 1 0 -3.497087 1.816600 -1.328551 26 1 0 -3.332007 0.055775 -1.139820 27 1 0 -4.593631 0.922849 -0.270594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0351937 0.4936523 0.3876141 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.2679377084 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630680990 A.U. after 13 cycles Convg = 0.5441D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275553 -0.000480513 -0.000297752 2 1 -0.000028729 -0.000057146 0.000007018 3 6 0.000352796 -0.000471389 -0.000132374 4 1 -0.000018948 -0.000015058 -0.000074804 5 6 0.000441302 0.000354953 0.000354486 6 1 -0.000338707 -0.000005344 0.000171958 7 6 -0.001098172 0.000577259 0.000142355 8 1 0.000089506 -0.000039965 0.000180078 9 8 0.000776818 0.000220184 -0.000436594 10 8 -0.000255504 0.000204554 -0.000014252 11 6 -0.002055255 0.000912509 0.001238954 12 6 0.000610488 0.000582541 0.000549922 13 8 -0.000320607 -0.000031685 0.000143627 14 8 -0.001443542 -0.000544600 -0.000982767 15 8 0.002752267 -0.000704644 -0.001256229 16 6 -0.001040036 -0.000252442 0.000202863 17 1 -0.000051920 0.000033526 -0.000188232 18 6 0.001509487 0.000227631 -0.000330309 19 1 -0.000106646 -0.000062439 0.000038831 20 6 -0.000200866 0.000020224 -0.000416190 21 1 0.000415669 0.000118706 0.000650487 22 1 -0.000159540 -0.000107860 -0.000154469 23 1 -0.000100951 -0.000150231 0.000159283 24 6 0.000345183 -0.000282996 -0.000011994 25 1 0.000140984 -0.000169858 -0.000075424 26 1 -0.000054026 0.000286195 0.000471270 27 1 0.000114501 -0.000162111 0.000060260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752267 RMS 0.000607235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002569465 RMS 0.000264682 Search for a saddle point. Step number 45 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05359 0.00035 0.00146 0.00232 0.00269 Eigenvalues --- 0.00742 0.00904 0.00996 0.01356 0.01566 Eigenvalues --- 0.01730 0.01919 0.01996 0.02039 0.02187 Eigenvalues --- 0.02592 0.02618 0.03290 0.03533 0.03653 Eigenvalues --- 0.03744 0.04038 0.04298 0.04542 0.04698 Eigenvalues --- 0.04796 0.04918 0.04986 0.05192 0.05473 Eigenvalues --- 0.05783 0.06004 0.06934 0.08201 0.08909 Eigenvalues --- 0.09450 0.10514 0.10811 0.11256 0.11522 Eigenvalues --- 0.12211 0.12622 0.14081 0.14344 0.14666 Eigenvalues --- 0.15391 0.16214 0.16602 0.17349 0.17508 Eigenvalues --- 0.20493 0.23811 0.25389 0.30256 0.31724 Eigenvalues --- 0.33466 0.34005 0.36231 0.36472 0.38965 Eigenvalues --- 0.40035 0.40079 0.40177 0.40322 0.40572 Eigenvalues --- 0.40650 0.40774 0.40939 0.41185 0.41614 Eigenvalues --- 0.44974 0.50494 0.54210 0.66343 0.78808 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D18 1 0.56818 0.51382 -0.16452 0.15998 -0.13730 D11 D82 D8 R26 D33 1 -0.12641 0.12351 0.12251 0.11906 0.11885 RFO step: Lambda0=3.115633008D-06 Lambda=-1.35720902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02344847 RMS(Int)= 0.00059069 Iteration 2 RMS(Cart)= 0.00060191 RMS(Int)= 0.00025765 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00025765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02378 0.00006 0.00000 -0.00007 -0.00007 2.02371 R2 2.60589 0.00034 0.00000 0.00071 0.00090 2.60680 R3 2.61607 0.00052 0.00000 0.00236 0.00252 2.61859 R4 2.02370 0.00003 0.00000 -0.00019 -0.00019 2.02352 R5 2.61391 0.00046 0.00000 0.00585 0.00589 2.61980 R6 2.01996 -0.00002 0.00000 -0.00037 -0.00037 2.01959 R7 2.58007 0.00033 0.00000 0.00182 0.00187 2.58194 R8 4.04756 0.00025 0.00000 0.03777 0.03771 4.08528 R9 2.01911 0.00006 0.00000 0.00051 0.00051 2.01962 R10 2.57413 0.00093 0.00000 0.00644 0.00679 2.58092 R11 4.10889 -0.00011 0.00000 -0.04649 -0.04642 4.06247 R12 2.74172 0.00012 0.00000 0.00224 0.00263 2.74435 R13 2.74200 0.00011 0.00000 -0.00057 -0.00040 2.74160 R14 2.63359 0.00031 0.00000 -0.00426 -0.00425 2.62934 R15 2.25462 0.00257 0.00000 0.00520 0.00609 2.26070 R16 2.79114 -0.00014 0.00000 0.00100 0.00141 2.79255 R17 5.50953 0.00045 0.00000 0.06050 0.05992 5.56946 R18 2.62796 -0.00006 0.00000 0.00296 0.00296 2.63092 R19 2.25602 0.00147 0.00000 0.00402 0.00424 2.26026 R20 2.79887 0.00011 0.00000 -0.00408 -0.00395 2.79491 R21 5.56833 0.00001 0.00000 -0.02705 -0.02715 5.54119 R22 4.39789 -0.00007 0.00000 -0.01958 -0.01952 4.37837 R23 4.41504 -0.00031 0.00000 0.01905 0.01978 4.43482 R24 2.01579 -0.00008 0.00000 0.00044 0.00044 2.01622 R25 2.62669 -0.00043 0.00000 -0.00044 -0.00063 2.62606 R26 6.81266 0.00048 0.00000 0.00743 0.00659 6.81925 R27 2.01635 0.00003 0.00000 -0.00012 -0.00012 2.01623 R28 6.76862 0.00026 0.00000 0.00061 0.00038 6.76900 R29 2.03396 -0.00035 0.00000 -0.00355 -0.00345 2.03051 R30 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 R31 2.03514 0.00006 0.00000 0.00013 0.00013 2.03528 R32 2.04499 0.00009 0.00000 0.00028 0.00028 2.04527 R33 2.03344 -0.00021 0.00000 -0.00069 -0.00060 2.03284 R34 2.03468 0.00006 0.00000 0.00027 0.00027 2.03495 A1 2.06534 0.00007 0.00000 0.00186 0.00172 2.06706 A2 2.08441 0.00009 0.00000 0.00226 0.00216 2.08656 A3 2.12118 -0.00016 0.00000 -0.00329 -0.00309 2.11809 A4 2.06511 0.00004 0.00000 0.00040 0.00033 2.06544 A5 2.12290 -0.00014 0.00000 -0.00228 -0.00221 2.12068 A6 2.08405 0.00009 0.00000 0.00135 0.00132 2.08537 A7 2.09198 0.00014 0.00000 0.00659 0.00662 2.09860 A8 2.19272 -0.00005 0.00000 -0.00003 0.00001 2.19272 A9 1.71980 -0.00012 0.00000 -0.00802 -0.00813 1.71167 A10 1.90966 -0.00012 0.00000 -0.00607 -0.00602 1.90364 A11 1.51605 0.00014 0.00000 0.00289 0.00293 1.51899 A12 1.84892 0.00008 0.00000 0.00558 0.00541 1.85433 A13 2.09714 0.00008 0.00000 -0.00402 -0.00416 2.09298 A14 2.19234 -0.00011 0.00000 -0.00035 -0.00032 2.19202 A15 1.71818 -0.00001 0.00000 0.00056 0.00035 1.71853 A16 1.91184 0.00000 0.00000 -0.00403 -0.00404 1.90780 A17 1.49971 0.00010 0.00000 0.01889 0.01897 1.51868 A18 1.85017 0.00003 0.00000 0.00136 0.00134 1.85151 A19 2.12125 0.00000 0.00000 0.00272 0.00275 2.12400 A20 2.12324 -0.00013 0.00000 0.00065 0.00060 2.12385 A21 2.12351 -0.00022 0.00000 0.00016 0.00038 2.12389 A22 1.85669 -0.00022 0.00000 -0.00081 -0.00090 1.85579 A23 2.10910 0.00018 0.00000 0.04711 0.04701 2.15611 A24 2.30294 0.00044 0.00000 0.00064 0.00050 2.30344 A25 2.12554 -0.00030 0.00000 -0.00465 -0.00466 2.12088 A26 1.85892 -0.00027 0.00000 -0.00423 -0.00420 1.85472 A27 2.20554 0.00006 0.00000 -0.01532 -0.01553 2.19002 A28 2.29866 0.00057 0.00000 0.00888 0.00885 2.30750 A29 1.93265 0.00015 0.00000 0.00298 0.00300 1.93565 A30 1.67968 -0.00005 0.00000 0.01081 0.01050 1.69018 A31 1.56360 0.00003 0.00000 0.00005 0.00017 1.56377 A32 1.90615 0.00007 0.00000 0.00621 0.00624 1.91238 A33 0.87011 -0.00001 0.00000 0.00382 0.00390 0.87400 A34 2.08542 -0.00004 0.00000 -0.00411 -0.00418 2.08124 A35 1.88344 0.00013 0.00000 -0.00195 -0.00194 1.88150 A36 2.20876 -0.00012 0.00000 -0.00195 -0.00196 2.20680 A37 1.64858 -0.00006 0.00000 -0.02871 -0.02877 1.61981 A38 2.37702 0.00019 0.00000 0.03329 0.03331 2.41033 A39 1.70344 -0.00010 0.00000 -0.00657 -0.00668 1.69676 A40 1.91456 0.00008 0.00000 -0.00648 -0.00658 1.90798 A41 1.55857 -0.00003 0.00000 0.00303 0.00317 1.56175 A42 0.88683 -0.00008 0.00000 0.00313 0.00297 0.88980 A43 1.87711 0.00019 0.00000 0.00375 0.00376 1.88087 A44 2.08203 -0.00013 0.00000 0.00067 0.00063 2.08267 A45 2.20617 -0.00006 0.00000 0.00027 0.00027 2.20644 A46 2.44396 0.00008 0.00000 -0.00690 -0.00702 2.43694 A47 1.58906 -0.00004 0.00000 0.00609 0.00617 1.59523 A48 1.93548 -0.00001 0.00000 -0.00799 -0.00839 1.92709 A49 1.92560 0.00014 0.00000 0.00416 0.00439 1.93000 A50 1.82994 0.00002 0.00000 0.00206 0.00209 1.83203 A51 1.93906 -0.00019 0.00000 -0.00148 -0.00159 1.93747 A52 1.91577 0.00015 0.00000 0.00695 0.00725 1.92302 A53 1.91498 -0.00010 0.00000 -0.00344 -0.00348 1.91150 A54 2.03102 0.00016 0.00000 0.01210 0.01178 2.04280 A55 0.74333 0.00041 0.00000 0.00135 0.00145 0.74478 A56 2.30554 0.00052 0.00000 0.02545 0.02516 2.33070 A57 1.61713 0.00016 0.00000 0.01508 0.01504 1.63217 A58 1.92279 0.00018 0.00000 0.00376 0.00401 1.92681 A59 1.93867 -0.00020 0.00000 -0.00509 -0.00575 1.93292 A60 1.83062 0.00013 0.00000 0.00141 0.00158 1.83220 A61 1.93723 -0.00005 0.00000 -0.00061 -0.00054 1.93669 A62 1.91670 -0.00009 0.00000 -0.00207 -0.00213 1.91457 A63 1.91498 0.00005 0.00000 0.00272 0.00295 1.91794 A64 2.02614 0.00016 0.00000 -0.00383 -0.00397 2.02217 A65 0.73519 0.00050 0.00000 0.00072 0.00112 0.73631 A66 2.24740 0.00058 0.00000 0.02376 0.02257 2.26997 A67 1.62102 0.00022 0.00000 -0.00736 -0.00689 1.61413 D1 0.00067 -0.00001 0.00000 -0.00477 -0.00478 -0.00411 D2 2.98146 -0.00005 0.00000 -0.00844 -0.00863 2.97284 D3 -2.97227 -0.00002 0.00000 -0.01067 -0.01045 -2.98272 D4 0.00852 -0.00006 0.00000 -0.01433 -0.01430 -0.00578 D5 2.78693 -0.00011 0.00000 -0.00478 -0.00471 2.78222 D6 0.13359 -0.00001 0.00000 -0.00457 -0.00485 0.12874 D7 -1.90307 0.00001 0.00000 -0.00498 -0.00497 -1.90804 D8 -0.52511 -0.00011 0.00000 0.00113 0.00098 -0.52414 D9 3.10473 -0.00001 0.00000 0.00134 0.00084 3.10557 D10 1.06807 0.00001 0.00000 0.00093 0.00072 1.06879 D11 0.51882 0.00007 0.00000 0.01224 0.01239 0.53121 D12 -3.09189 -0.00003 0.00000 -0.01163 -0.01121 -3.10310 D13 -1.05518 -0.00005 0.00000 -0.00950 -0.00928 -1.06446 D14 -2.78528 0.00002 0.00000 0.00845 0.00841 -2.77687 D15 -0.11280 -0.00007 0.00000 -0.01542 -0.01519 -0.12800 D16 1.92390 -0.00010 0.00000 -0.01329 -0.01326 1.91064 D17 -0.16610 0.00004 0.00000 -0.00600 -0.00582 -0.17192 D18 -2.86172 0.00007 0.00000 -0.00865 -0.00877 -2.87050 D19 1.81035 -0.00008 0.00000 -0.01204 -0.01214 1.79821 D20 1.01220 0.00003 0.00000 0.01782 0.01780 1.03001 D21 -0.93856 -0.00016 0.00000 0.01843 0.01842 -0.92014 D22 3.09738 -0.00011 0.00000 0.01853 0.01849 3.11587 D23 1.49305 -0.00009 0.00000 0.01327 0.01324 1.50629 D24 3.10200 0.00019 0.00000 0.02471 0.02472 3.12672 D25 1.15124 0.00000 0.00000 0.02533 0.02533 1.17657 D26 -1.09601 0.00005 0.00000 0.02543 0.02540 -1.07060 D27 -2.70034 0.00008 0.00000 0.02017 0.02016 -2.68018 D28 -1.27348 0.00011 0.00000 0.01945 0.01953 -1.25395 D29 3.05895 -0.00009 0.00000 0.02006 0.02014 3.07909 D30 0.81170 -0.00003 0.00000 0.02016 0.02022 0.83192 D31 -0.79263 -0.00001 0.00000 0.01490 0.01497 -0.77766 D32 0.16106 -0.00011 0.00000 -0.01270 -0.01269 0.14838 D33 2.87494 -0.00018 0.00000 -0.03458 -0.03436 2.84057 D34 -1.81404 -0.00006 0.00000 -0.01448 -0.01418 -1.82823 D35 -1.06540 0.00005 0.00000 0.02521 0.02515 -1.04026 D36 3.12988 0.00009 0.00000 0.02876 0.02875 -3.12456 D37 0.87984 0.00019 0.00000 0.02917 0.02911 0.90895 D38 -1.47458 -0.00002 0.00000 -0.00933 -0.00936 -1.48393 D39 3.12500 -0.00005 0.00000 0.02681 0.02677 -3.13141 D40 1.03710 -0.00001 0.00000 0.03036 0.03037 1.06748 D41 -1.21294 0.00009 0.00000 0.03077 0.03074 -1.18220 D42 2.71583 -0.00012 0.00000 -0.00773 -0.00773 2.70810 D43 1.21959 -0.00007 0.00000 0.02569 0.02556 1.24515 D44 -0.86831 -0.00003 0.00000 0.02925 0.02916 -0.83915 D45 -3.11836 0.00007 0.00000 0.02966 0.02952 -3.08883 D46 0.81041 -0.00014 0.00000 -0.00884 -0.00894 0.80147 D47 -1.14581 0.00012 0.00000 0.03392 0.03388 -1.11193 D48 1.00810 0.00004 0.00000 0.03226 0.03201 1.04012 D49 3.07573 0.00007 0.00000 0.03370 0.03350 3.10923 D50 -1.05661 0.00007 0.00000 -0.03523 -0.03473 -1.09134 D51 1.09940 -0.00008 0.00000 -0.03977 -0.03953 1.05987 D52 -3.12315 -0.00012 0.00000 -0.04059 -0.04025 3.11979 D53 -2.98232 0.00010 0.00000 -0.00131 -0.00155 -2.98387 D54 0.16873 0.00006 0.00000 0.00008 0.00000 0.16873 D55 2.26526 0.00010 0.00000 0.00138 0.00138 2.26663 D56 1.86008 0.00006 0.00000 0.01427 0.01429 1.87437 D57 -2.79878 0.00006 0.00000 0.01994 0.01985 -2.77893 D58 -0.10404 -0.00002 0.00000 0.00377 0.00387 -0.10017 D59 -1.27068 0.00002 0.00000 0.01586 0.01606 -1.25462 D60 0.35364 0.00002 0.00000 0.02153 0.02162 0.37526 D61 3.04838 -0.00007 0.00000 0.00537 0.00564 3.05402 D62 -2.15813 0.00015 0.00000 0.04811 0.04784 -2.11029 D63 2.98775 -0.00005 0.00000 -0.00270 -0.00262 2.98513 D64 -0.16536 -0.00005 0.00000 -0.00332 -0.00331 -0.16866 D65 -2.26909 0.00006 0.00000 -0.00519 -0.00508 -2.27417 D66 -1.88630 -0.00007 0.00000 0.01400 0.01421 -1.87209 D67 0.09472 0.00003 0.00000 0.00538 0.00543 0.10015 D68 2.76534 0.00004 0.00000 0.01413 0.01424 2.77958 D69 1.24218 -0.00008 0.00000 0.01315 0.01328 1.25545 D70 -3.05999 0.00002 0.00000 0.00453 0.00449 -3.05549 D71 -0.38937 0.00003 0.00000 0.01328 0.01330 -0.37606 D72 2.05909 -0.00015 0.00000 -0.04559 -0.04576 2.01333 D73 0.03363 -0.00001 0.00000 -0.02835 -0.02830 0.00533 D74 -1.80075 -0.00002 0.00000 -0.01981 -0.01959 -1.82034 D75 1.85487 -0.00001 0.00000 -0.02960 -0.02944 1.82543 D76 -0.87138 0.00006 0.00000 -0.02876 -0.02841 -0.89979 D77 1.84021 0.00002 0.00000 -0.01432 -0.01458 1.82563 D78 0.00582 0.00001 0.00000 -0.00577 -0.00587 -0.00004 D79 -2.62174 0.00001 0.00000 -0.01557 -0.01572 -2.63746 D80 0.93520 0.00009 0.00000 -0.01473 -0.01469 0.92050 D81 -1.78871 -0.00004 0.00000 -0.03266 -0.03277 -1.82148 D82 2.66010 -0.00005 0.00000 -0.02411 -0.02406 2.63604 D83 0.03253 -0.00005 0.00000 -0.03391 -0.03391 -0.00138 D84 -2.69372 0.00003 0.00000 -0.03307 -0.03288 -2.72660 D85 0.93185 -0.00003 0.00000 -0.02889 -0.02913 0.90271 D86 -0.90254 -0.00004 0.00000 -0.02034 -0.02042 -0.92295 D87 2.75308 -0.00003 0.00000 -0.03014 -0.03027 2.72281 D88 0.02684 0.00004 0.00000 -0.02930 -0.02925 -0.00241 D89 3.05649 -0.00002 0.00000 -0.05623 -0.05595 3.00054 D90 -0.58188 -0.00006 0.00000 0.01679 0.01671 -0.56516 D91 -1.73115 0.00008 0.00000 -0.03117 -0.03095 -1.76210 D92 0.91367 0.00003 0.00000 0.04186 0.04172 0.95539 D93 1.74602 0.00010 0.00000 -0.03438 -0.03391 1.71211 D94 -1.89234 0.00005 0.00000 0.03864 0.03875 -1.85359 D95 -2.94165 0.00000 0.00000 -0.00409 -0.00412 -2.94577 D96 0.54445 0.00000 0.00000 -0.03627 -0.03607 0.50838 D97 -1.67101 -0.00006 0.00000 -0.00379 -0.00410 -1.67511 D98 1.81509 -0.00006 0.00000 -0.03598 -0.03606 1.77904 D99 1.80140 0.00001 0.00000 -0.00316 -0.00333 1.79807 D100 -0.99568 0.00001 0.00000 -0.03535 -0.03528 -1.03096 D101 0.09614 0.00002 0.00000 0.04353 0.04344 0.13958 D102 -0.24586 -0.00023 0.00000 0.04833 0.04870 -0.19716 D103 0.06726 0.00007 0.00000 0.02721 0.02721 0.09447 D104 -2.05211 -0.00001 0.00000 0.04491 0.04484 -2.00727 D105 -2.39411 -0.00026 0.00000 0.04971 0.05010 -2.34401 D106 -2.08099 0.00003 0.00000 0.02859 0.02861 -2.05238 D107 2.10993 0.00013 0.00000 0.04553 0.04538 2.15531 D108 1.76793 -0.00012 0.00000 0.05033 0.05064 1.81857 D109 2.08105 0.00018 0.00000 0.02921 0.02915 2.11020 D110 -0.00870 -0.00016 0.00000 -0.04615 -0.04558 -0.05428 D111 0.39206 0.00036 0.00000 -0.07435 -0.07536 0.31670 D112 -0.03037 -0.00014 0.00000 -0.02274 -0.02234 -0.05271 D113 2.13691 -0.00011 0.00000 -0.04536 -0.04486 2.09205 D114 2.53768 0.00041 0.00000 -0.07356 -0.07465 2.46303 D115 2.11524 -0.00009 0.00000 -0.02195 -0.02163 2.09361 D116 -2.02470 -0.00023 0.00000 -0.04654 -0.04592 -2.07062 D117 -1.62394 0.00029 0.00000 -0.07474 -0.07570 -1.69964 D118 -2.04637 -0.00021 0.00000 -0.02313 -0.02268 -2.06906 Item Value Threshold Converged? Maximum Force 0.002569 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.112844 0.001800 NO RMS Displacement 0.023444 0.001200 NO Predicted change in Energy=-7.488502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695789 -0.695019 0.226520 2 1 0 -1.212848 -1.529767 -0.200888 3 6 0 0.683628 -0.704721 0.222408 4 1 0 1.184757 -1.549036 -0.204921 5 6 0 -1.407854 0.436938 0.589563 6 1 0 -0.998390 1.127018 1.295462 7 6 0 1.417079 0.417867 0.574226 8 1 0 1.021714 1.111963 1.284238 9 8 0 2.779341 0.514379 0.558672 10 8 0 -2.768951 0.556094 0.586719 11 6 0 1.155155 0.946655 -2.111616 12 6 0 -1.137517 0.962401 -2.115094 13 8 0 0.006387 0.401639 -2.676629 14 8 0 -2.224378 0.750361 -2.567170 15 8 0 2.242152 0.723065 -2.558395 16 6 0 0.708035 1.751375 -0.955648 17 1 0 1.346942 2.516189 -0.574575 18 6 0 -0.681578 1.761398 -0.957001 19 1 0 -1.309821 2.535033 -0.576000 20 6 0 -3.621290 -0.455805 -0.008581 21 1 0 -3.427013 -0.536914 -1.062256 22 1 0 -3.483134 -1.408572 0.485928 23 1 0 -4.626257 -0.106188 0.158115 24 6 0 3.611690 -0.528601 -0.014400 25 1 0 3.498731 -1.449870 0.542284 26 1 0 3.376680 -0.675687 -1.053790 27 1 0 4.620632 -0.165691 0.085281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070902 0.000000 3 C 1.379457 2.111043 0.000000 4 H 2.109962 2.397686 1.070798 0.000000 5 C 1.385700 2.128561 2.410910 3.361091 0.000000 6 H 2.134016 3.056724 2.708486 3.765441 1.068720 7 C 2.413219 3.363123 1.386337 2.128322 2.825039 8 H 2.708093 3.765316 2.131226 3.053702 2.615536 9 O 3.694523 4.548960 2.447711 2.717252 4.188025 10 O 2.448066 2.718933 3.693599 4.548634 1.366306 11 C 3.404111 3.923135 2.897766 3.140834 3.758350 12 C 2.902640 3.143367 3.399967 3.917784 2.768459 13 O 3.181821 3.368405 3.176019 3.361998 3.559401 14 O 3.497201 3.438237 4.284333 4.742326 3.275655 15 O 4.289313 4.750802 3.492911 3.437931 4.828462 16 C 3.058282 3.876255 2.724118 3.418124 2.931281 17 H 3.889262 4.802284 3.383700 4.085218 3.642445 18 C 2.726703 3.418438 3.055574 3.873991 2.161835 19 H 3.384422 4.083224 3.886811 4.800026 2.402114 20 C 2.944665 2.644044 4.318291 4.932727 2.460502 21 H 3.024157 2.574925 4.309975 4.798733 2.784582 22 H 2.888900 2.374995 4.234000 4.720827 2.779108 23 H 3.974919 3.715753 5.343899 5.998457 3.292302 24 C 4.317420 4.930850 2.942897 2.639619 5.147121 25 H 4.273582 4.770499 2.929569 2.433644 5.257076 26 H 4.269025 4.745594 2.980277 2.507558 5.179798 27 H 5.344574 5.997673 3.976098 3.715252 6.079482 6 7 8 9 10 6 H 0.000000 7 C 2.618696 0.000000 8 H 2.020191 1.068738 0.000000 9 O 3.897363 1.365765 1.993190 0.000000 10 O 1.990768 4.188330 3.894183 5.548519 0.000000 11 C 4.034659 2.749904 3.402493 3.155199 4.778301 12 C 3.417360 3.748989 4.029901 4.763562 3.182209 13 O 4.160921 3.543780 4.150170 4.262530 4.286700 14 O 4.069994 4.820699 5.049873 5.904557 3.206450 15 O 5.051386 3.253798 4.050498 3.169894 5.918680 16 C 2.892958 2.149768 2.350389 2.848445 3.987107 17 H 3.305665 2.393245 2.352192 2.709845 4.704376 18 C 2.361440 2.924738 2.888965 3.978729 2.862334 19 H 2.362598 3.638873 3.304795 4.700189 2.719775 20 C 3.329484 5.146663 5.068212 6.498547 1.450795 21 H 3.771699 5.201433 5.293014 6.500112 2.084906 22 H 3.641224 5.230274 5.223414 6.551460 2.092876 23 H 3.996970 6.080271 5.886563 7.442340 2.017896 24 C 5.070468 2.461422 3.329547 1.452247 6.500037 25 H 5.237530 2.796915 3.639931 2.091904 6.581010 26 H 5.282989 2.772423 3.769341 2.091197 6.478992 27 H 5.891438 3.292774 4.002763 2.019145 7.441663 11 12 13 14 15 11 C 0.000000 12 C 2.292729 0.000000 13 O 1.391385 1.392225 0.000000 14 O 3.415744 1.196077 2.260509 0.000000 15 O 1.196313 3.417010 2.261844 4.466622 0.000000 16 C 1.477753 2.317943 2.296927 3.492575 2.445349 17 H 2.205156 3.310588 3.269104 4.454539 2.819970 18 C 2.317440 1.479005 2.297685 2.448484 3.491531 19 H 3.310162 2.207186 3.270537 2.825992 4.453047 20 C 5.404081 3.552159 4.584074 3.154772 6.501634 21 H 4.929340 2.932269 3.908364 2.316932 5.997116 22 H 5.814470 4.229509 5.045333 3.945487 6.825737 23 H 6.299594 4.298914 5.454819 3.732275 7.432504 24 C 3.550952 5.402867 4.577229 6.497082 3.148684 25 H 4.275379 5.863062 5.097642 6.874860 3.989342 26 H 2.947229 4.918097 3.892700 5.974595 2.346806 27 H 4.251258 6.266620 5.407520 7.397893 3.665525 16 17 18 19 20 16 C 0.000000 17 H 1.066939 0.000000 18 C 1.389649 2.197920 0.000000 19 H 2.197725 2.656831 1.066941 0.000000 20 C 4.950923 5.816910 3.802289 3.822299 0.000000 21 H 4.727182 5.687699 3.582000 3.762420 1.074502 22 H 5.443281 6.313324 4.469840 4.626338 1.082308 23 H 5.757228 6.564511 4.504648 4.302758 1.077022 24 C 3.809915 3.835834 4.956283 5.824304 7.233349 25 H 4.503305 4.648354 5.480427 6.344461 7.210154 26 H 3.608591 3.812814 4.734787 5.700903 7.079011 27 H 4.479631 4.283099 5.737024 6.549922 8.247561 21 22 23 24 25 21 H 0.000000 22 H 1.777586 0.000000 23 H 1.764375 1.763631 0.000000 24 C 7.116278 7.166673 8.250573 0.000000 25 H 7.167563 6.982215 8.244301 1.082309 0.000000 26 H 6.805113 7.068586 8.114188 1.075730 1.778119 27 H 8.137520 8.208307 9.247367 1.076849 1.765398 26 27 26 H 0.000000 27 H 1.762099 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.693283 1.260326 -0.741898 2 1 0 1.202278 1.134623 -1.675682 3 6 0 -0.686174 1.259470 -0.740447 4 1 0 -1.195406 1.136873 -1.674396 5 6 0 1.415634 1.226749 0.440154 6 1 0 1.013804 1.663204 1.329087 7 6 0 -1.409391 1.218209 0.441578 8 1 0 -1.006379 1.657325 1.328685 9 8 0 -2.770850 1.171274 0.539254 10 8 0 2.777653 1.184675 0.539783 11 6 0 -1.150499 -1.490704 0.045680 12 6 0 1.142208 -1.498882 0.039486 13 8 0 -0.007810 -1.842366 -0.666042 14 8 0 2.226042 -1.854667 -0.320129 15 8 0 -2.240521 -1.837970 -0.304208 16 6 0 -0.693598 -0.667714 1.184839 17 1 0 -1.325140 -0.562496 2.038328 18 6 0 0.696041 -0.672118 1.181787 19 1 0 1.331674 -0.569715 2.032579 20 6 0 3.619998 0.959527 -0.619773 21 1 0 3.422167 -0.007369 -1.044662 22 1 0 3.475362 1.742484 -1.352882 23 1 0 4.628261 1.000736 -0.243364 24 6 0 -3.613326 0.977173 -0.627615 25 1 0 -3.506425 1.808344 -1.312538 26 1 0 -3.382389 0.045735 -1.113709 27 1 0 -4.618969 0.950465 -0.243464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0331163 0.4928593 0.3866690 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.5143652244 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630657654 A.U. after 13 cycles Convg = 0.9719D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131798 0.000668939 0.000626027 2 1 0.000002950 0.000118606 -0.000020133 3 6 -0.000510079 -0.000018505 0.000282849 4 1 0.000148785 0.000023740 -0.000184471 5 6 -0.001756534 0.000225034 -0.001057717 6 1 0.000590102 0.000012053 -0.000429149 7 6 -0.000257658 -0.000501983 -0.000081725 8 1 -0.000100438 0.000262018 -0.000190393 9 8 0.000207446 -0.000550731 -0.000109954 10 8 0.001527073 0.000037538 0.000722617 11 6 0.002763062 -0.000565094 -0.001763344 12 6 -0.001269618 -0.000892687 -0.000919486 13 8 -0.000077799 -0.000593095 -0.000764654 14 8 0.001919887 0.000769172 0.001202719 15 8 -0.002590875 0.000431511 0.001210023 16 6 0.001107249 0.000048474 0.001254286 17 1 -0.000160520 0.000180788 -0.000021354 18 6 -0.001633137 -0.000007740 0.001026824 19 1 0.000060424 0.000078818 0.000024513 20 6 -0.000015586 -0.000349992 0.000119283 21 1 -0.000232345 -0.000298330 -0.000698519 22 1 0.000041032 0.000051753 0.000247923 23 1 0.000080022 0.000218238 -0.000311969 24 6 -0.000885045 0.000308137 -0.000267124 25 1 -0.000142822 0.000064537 0.000134082 26 1 0.000131468 0.000114903 -0.000024674 27 1 -0.000078841 0.000163900 -0.000006477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763062 RMS 0.000777417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002432747 RMS 0.000317071 Search for a saddle point. Step number 46 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 32 34 35 38 39 40 41 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05379 0.00033 0.00099 0.00155 0.00244 Eigenvalues --- 0.00730 0.00874 0.00997 0.01341 0.01585 Eigenvalues --- 0.01713 0.01913 0.01991 0.02008 0.02168 Eigenvalues --- 0.02599 0.02603 0.03273 0.03538 0.03650 Eigenvalues --- 0.03741 0.04060 0.04301 0.04540 0.04685 Eigenvalues --- 0.04791 0.04900 0.04990 0.05192 0.05480 Eigenvalues --- 0.05769 0.05982 0.06939 0.08196 0.08887 Eigenvalues --- 0.09452 0.10459 0.10770 0.11257 0.11523 Eigenvalues --- 0.12199 0.12622 0.14091 0.14301 0.14639 Eigenvalues --- 0.15378 0.16186 0.16544 0.17359 0.17459 Eigenvalues --- 0.20463 0.23729 0.25415 0.30264 0.31750 Eigenvalues --- 0.33411 0.34096 0.36270 0.36518 0.38958 Eigenvalues --- 0.40035 0.40076 0.40177 0.40321 0.40572 Eigenvalues --- 0.40651 0.40774 0.40938 0.41187 0.41611 Eigenvalues --- 0.44962 0.50468 0.54193 0.66223 0.78741 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D11 1 0.55584 0.52879 -0.16632 0.15765 -0.12976 D82 D33 D18 D8 D84 1 0.12822 0.12799 -0.12775 0.11921 0.11423 RFO step: Lambda0=1.637575814D-05 Lambda=-1.39394123D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01058773 RMS(Int)= 0.00018190 Iteration 2 RMS(Cart)= 0.00017578 RMS(Int)= 0.00006716 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02371 -0.00009 0.00000 0.00006 0.00006 2.02378 R2 2.60680 -0.00084 0.00000 -0.00094 -0.00091 2.60589 R3 2.61859 -0.00033 0.00000 -0.00222 -0.00219 2.61640 R4 2.02352 0.00012 0.00000 0.00025 0.00025 2.02376 R5 2.61980 -0.00060 0.00000 -0.00406 -0.00406 2.61574 R6 2.01959 -0.00005 0.00000 -0.00013 -0.00013 2.01946 R7 2.58194 -0.00115 0.00000 -0.00484 -0.00476 2.57719 R8 4.08528 -0.00075 0.00000 -0.00858 -0.00854 4.07673 R9 2.01962 0.00008 0.00000 -0.00013 -0.00013 2.01949 R10 2.58092 -0.00031 0.00000 -0.00136 -0.00133 2.57959 R11 4.06247 -0.00022 0.00000 0.01558 0.01560 4.07807 R12 2.74435 -0.00053 0.00000 -0.00214 -0.00208 2.74227 R13 2.74160 0.00057 0.00000 0.00202 0.00208 2.74368 R14 2.62934 0.00032 0.00000 0.00367 0.00369 2.63303 R15 2.26070 -0.00243 0.00000 -0.00369 -0.00353 2.25717 R16 2.79255 0.00092 0.00000 0.00309 0.00316 2.79571 R17 5.56946 -0.00059 0.00000 -0.00657 -0.00667 5.56278 R18 2.63092 0.00034 0.00000 -0.00069 -0.00068 2.63024 R19 2.26026 -0.00201 0.00000 -0.00213 -0.00196 2.25830 R20 2.79491 0.00050 0.00000 0.00213 0.00221 2.79712 R21 5.54119 -0.00019 0.00000 -0.00806 -0.00813 5.53305 R22 4.37837 0.00019 0.00000 -0.00244 -0.00240 4.37597 R23 4.43482 0.00034 0.00000 0.00854 0.00865 4.44347 R24 2.01622 0.00003 0.00000 -0.00016 -0.00016 2.01606 R25 2.62606 0.00037 0.00000 -0.00004 -0.00009 2.62597 R26 6.81925 -0.00045 0.00000 0.01317 0.01305 6.83230 R27 2.01623 0.00003 0.00000 -0.00008 -0.00008 2.01614 R28 6.76900 -0.00032 0.00000 -0.01226 -0.01240 6.75660 R29 2.03051 0.00035 0.00000 0.00218 0.00216 2.03267 R30 2.04527 0.00007 0.00000 -0.00009 -0.00009 2.04518 R31 2.03528 -0.00005 0.00000 -0.00013 -0.00013 2.03515 R32 2.04527 0.00003 0.00000 -0.00010 -0.00010 2.04517 R33 2.03284 -0.00023 0.00000 -0.00033 -0.00031 2.03253 R34 2.03495 -0.00002 0.00000 0.00004 0.00004 2.03499 A1 2.06706 -0.00012 0.00000 -0.00119 -0.00122 2.06584 A2 2.08656 -0.00027 0.00000 -0.00216 -0.00218 2.08439 A3 2.11809 0.00039 0.00000 0.00293 0.00297 2.12106 A4 2.06544 0.00021 0.00000 0.00046 0.00045 2.06589 A5 2.12068 -0.00021 0.00000 -0.00069 -0.00069 2.12000 A6 2.08537 0.00000 0.00000 0.00004 0.00004 2.08540 A7 2.09860 -0.00024 0.00000 -0.00468 -0.00467 2.09393 A8 2.19272 0.00008 0.00000 0.00121 0.00120 2.19392 A9 1.71167 0.00020 0.00000 0.00504 0.00500 1.71667 A10 1.90364 0.00018 0.00000 0.00504 0.00504 1.90869 A11 1.51899 -0.00032 0.00000 -0.01017 -0.01015 1.50884 A12 1.85433 -0.00001 0.00000 -0.00050 -0.00052 1.85381 A13 2.09298 0.00005 0.00000 0.00205 0.00204 2.09502 A14 2.19202 -0.00016 0.00000 -0.00057 -0.00056 2.19146 A15 1.71853 0.00026 0.00000 0.00288 0.00285 1.72138 A16 1.90780 0.00013 0.00000 0.00275 0.00272 1.91052 A17 1.51868 -0.00024 0.00000 -0.00966 -0.00964 1.50904 A18 1.85151 -0.00009 0.00000 -0.00343 -0.00346 1.84805 A19 2.12400 -0.00004 0.00000 -0.00186 -0.00184 2.12216 A20 2.12385 0.00015 0.00000 -0.00148 -0.00157 2.12228 A21 2.12389 0.00012 0.00000 0.00036 0.00041 2.12430 A22 1.85579 0.00024 0.00000 0.00043 0.00042 1.85621 A23 2.15611 -0.00023 0.00000 -0.01930 -0.01933 2.13678 A24 2.30344 -0.00036 0.00000 -0.00081 -0.00085 2.30259 A25 2.12088 0.00025 0.00000 0.00260 0.00262 2.12350 A26 1.85472 0.00053 0.00000 0.00317 0.00317 1.85789 A27 2.19002 -0.00021 0.00000 -0.00146 -0.00147 2.18854 A28 2.30750 -0.00078 0.00000 -0.00575 -0.00577 2.30174 A29 1.93565 -0.00043 0.00000 -0.00273 -0.00273 1.93292 A30 1.69018 0.00005 0.00000 -0.00372 -0.00376 1.68642 A31 1.56377 0.00011 0.00000 0.00090 0.00092 1.56469 A32 1.91238 -0.00012 0.00000 -0.00122 -0.00123 1.91115 A33 0.87400 -0.00001 0.00000 -0.00254 -0.00253 0.87147 A34 2.08124 0.00002 0.00000 0.00041 0.00039 2.08163 A35 1.88150 -0.00008 0.00000 0.00020 0.00021 1.88170 A36 2.20680 0.00005 0.00000 0.00122 0.00123 2.20803 A37 1.61981 0.00015 0.00000 0.01065 0.01064 1.63045 A38 2.41033 -0.00021 0.00000 -0.01230 -0.01232 2.39801 A39 1.69676 0.00015 0.00000 0.00118 0.00114 1.69790 A40 1.90798 -0.00013 0.00000 0.00080 0.00081 1.90879 A41 1.56175 0.00000 0.00000 -0.00372 -0.00370 1.55805 A42 0.88980 0.00009 0.00000 -0.00216 -0.00223 0.88757 A43 1.88087 -0.00025 0.00000 -0.00139 -0.00139 1.87948 A44 2.08267 0.00016 0.00000 0.00097 0.00097 2.08364 A45 2.20644 0.00010 0.00000 0.00155 0.00156 2.20799 A46 2.43694 -0.00020 0.00000 -0.00320 -0.00324 2.43370 A47 1.59523 0.00010 0.00000 0.00058 0.00059 1.59582 A48 1.92709 -0.00003 0.00000 0.00464 0.00434 1.93143 A49 1.93000 -0.00016 0.00000 -0.00306 -0.00297 1.92703 A50 1.83203 0.00007 0.00000 -0.00150 -0.00141 1.83062 A51 1.93747 0.00029 0.00000 0.00261 0.00265 1.94012 A52 1.92302 -0.00030 0.00000 -0.00562 -0.00551 1.91751 A53 1.91150 0.00010 0.00000 0.00263 0.00261 1.91411 A54 2.04280 -0.00015 0.00000 0.00100 0.00089 2.04369 A55 0.74478 -0.00043 0.00000 0.00077 0.00084 0.74562 A56 2.33070 -0.00065 0.00000 -0.00998 -0.01030 2.32040 A57 1.63217 -0.00027 0.00000 -0.00169 -0.00166 1.63051 A58 1.92681 -0.00017 0.00000 -0.00160 -0.00154 1.92526 A59 1.93292 0.00026 0.00000 0.00559 0.00549 1.93842 A60 1.83220 -0.00021 0.00000 -0.00109 -0.00108 1.83112 A61 1.93669 0.00009 0.00000 -0.00100 -0.00101 1.93568 A62 1.91457 0.00008 0.00000 0.00012 0.00011 1.91468 A63 1.91794 -0.00007 0.00000 -0.00207 -0.00201 1.91593 A64 2.02217 -0.00005 0.00000 -0.00554 -0.00557 2.01661 A65 0.73631 -0.00030 0.00000 -0.00231 -0.00224 0.73407 A66 2.26997 -0.00045 0.00000 -0.01632 -0.01644 2.25354 A67 1.61413 -0.00024 0.00000 -0.00436 -0.00429 1.60984 D1 -0.00411 0.00013 0.00000 0.00442 0.00441 0.00030 D2 2.97284 0.00010 0.00000 0.00308 0.00303 2.97587 D3 -2.98272 0.00016 0.00000 0.00754 0.00757 -2.97515 D4 -0.00578 0.00013 0.00000 0.00621 0.00620 0.00042 D5 2.78222 0.00024 0.00000 0.00965 0.00965 2.79187 D6 0.12874 0.00014 0.00000 0.00437 0.00432 0.13306 D7 -1.90804 -0.00006 0.00000 0.00001 0.00000 -1.90804 D8 -0.52414 0.00022 0.00000 0.00659 0.00654 -0.51759 D9 3.10557 0.00013 0.00000 0.00130 0.00121 3.10678 D10 1.06879 -0.00007 0.00000 -0.00306 -0.00311 1.06568 D11 0.53121 -0.00007 0.00000 -0.00551 -0.00549 0.52573 D12 -3.10310 0.00003 0.00000 0.00611 0.00621 -3.09689 D13 -1.06446 0.00005 0.00000 0.00374 0.00378 -1.06068 D14 -2.77687 -0.00008 0.00000 -0.00682 -0.00684 -2.78371 D15 -0.12800 0.00002 0.00000 0.00480 0.00485 -0.12314 D16 1.91064 0.00004 0.00000 0.00243 0.00242 1.91307 D17 -0.17192 -0.00018 0.00000 -0.00956 -0.00956 -0.18149 D18 -2.87050 -0.00017 0.00000 -0.01217 -0.01223 -2.88273 D19 1.79821 0.00013 0.00000 -0.00233 -0.00239 1.79582 D20 1.03001 0.00001 0.00000 -0.00454 -0.00454 1.02547 D21 -0.92014 0.00026 0.00000 -0.00374 -0.00372 -0.92386 D22 3.11587 0.00018 0.00000 -0.00401 -0.00401 3.11186 D23 1.50629 0.00006 0.00000 -0.00786 -0.00788 1.49841 D24 3.12672 -0.00027 0.00000 -0.01051 -0.01052 3.11620 D25 1.17657 -0.00002 0.00000 -0.00972 -0.00971 1.16686 D26 -1.07060 -0.00010 0.00000 -0.00998 -0.00999 -1.08059 D27 -2.68018 -0.00022 0.00000 -0.01383 -0.01387 -2.69405 D28 -1.25395 -0.00018 0.00000 -0.00824 -0.00821 -1.26216 D29 3.07909 0.00007 0.00000 -0.00744 -0.00740 3.07169 D30 0.83192 -0.00001 0.00000 -0.00771 -0.00769 0.82423 D31 -0.77766 -0.00013 0.00000 -0.01156 -0.01156 -0.78922 D32 0.14838 0.00013 0.00000 -0.00224 -0.00227 0.14611 D33 2.84057 0.00021 0.00000 0.00831 0.00835 2.84892 D34 -1.82823 -0.00004 0.00000 -0.00275 -0.00272 -1.83095 D35 -1.04026 0.00002 0.00000 -0.00889 -0.00891 -1.04916 D36 -3.12456 -0.00002 0.00000 -0.00920 -0.00920 -3.13376 D37 0.90895 -0.00009 0.00000 -0.01060 -0.01062 0.89833 D38 -1.48393 0.00009 0.00000 0.00412 0.00412 -1.47981 D39 -3.13141 -0.00001 0.00000 -0.00967 -0.00967 -3.14108 D40 1.06748 -0.00005 0.00000 -0.00998 -0.00996 1.05751 D41 -1.18220 -0.00011 0.00000 -0.01138 -0.01138 -1.19358 D42 2.70810 0.00006 0.00000 0.00334 0.00336 2.71146 D43 1.24515 -0.00008 0.00000 -0.00960 -0.00963 1.23551 D44 -0.83915 -0.00011 0.00000 -0.00991 -0.00993 -0.84908 D45 -3.08883 -0.00018 0.00000 -0.01131 -0.01135 -3.10018 D46 0.80147 0.00000 0.00000 0.00341 0.00339 0.80486 D47 -1.11193 -0.00008 0.00000 -0.00674 -0.00678 -1.11871 D48 1.04012 0.00009 0.00000 -0.00525 -0.00534 1.03478 D49 3.10923 0.00003 0.00000 -0.00547 -0.00554 3.10369 D50 -1.09134 -0.00008 0.00000 0.03244 0.03254 -1.05880 D51 1.05987 0.00016 0.00000 0.03686 0.03687 1.09673 D52 3.11979 0.00025 0.00000 0.03758 0.03766 -3.12574 D53 -2.98387 -0.00022 0.00000 0.00168 0.00165 -2.98222 D54 0.16873 -0.00003 0.00000 0.00260 0.00259 0.17132 D55 2.26663 -0.00027 0.00000 0.00000 0.00001 2.26664 D56 1.87437 -0.00018 0.00000 -0.00697 -0.00699 1.86738 D57 -2.77893 -0.00003 0.00000 -0.00799 -0.00800 -2.78693 D58 -0.10017 -0.00005 0.00000 -0.00422 -0.00421 -0.10438 D59 -1.25462 0.00003 0.00000 -0.00593 -0.00592 -1.26054 D60 0.37526 0.00018 0.00000 -0.00695 -0.00693 0.36833 D61 3.05402 0.00016 0.00000 -0.00318 -0.00314 3.05088 D62 -2.11029 -0.00012 0.00000 -0.01829 -0.01831 -2.12860 D63 2.98513 0.00007 0.00000 -0.00179 -0.00180 2.98334 D64 -0.16866 0.00003 0.00000 -0.00042 -0.00042 -0.16909 D65 -2.27417 -0.00004 0.00000 0.00153 0.00162 -2.27255 D66 -1.87209 0.00012 0.00000 -0.00303 -0.00303 -1.87512 D67 0.10015 -0.00004 0.00000 -0.00208 -0.00207 0.09808 D68 2.77958 0.00000 0.00000 0.00044 0.00045 2.78003 D69 1.25545 0.00009 0.00000 -0.00136 -0.00136 1.25409 D70 -3.05549 -0.00007 0.00000 -0.00040 -0.00040 -3.05590 D71 -0.37606 -0.00003 0.00000 0.00211 0.00212 -0.37395 D72 2.01333 0.00029 0.00000 0.03252 0.03251 2.04584 D73 0.00533 0.00010 0.00000 0.00972 0.00971 0.01504 D74 -1.82034 0.00009 0.00000 0.00865 0.00868 -1.81165 D75 1.82543 0.00004 0.00000 0.00619 0.00622 1.83166 D76 -0.89979 0.00001 0.00000 0.01071 0.01078 -0.88901 D77 1.82563 0.00006 0.00000 0.00504 0.00499 1.83062 D78 -0.00004 0.00006 0.00000 0.00398 0.00396 0.00392 D79 -2.63746 0.00001 0.00000 0.00152 0.00150 -2.63595 D80 0.92050 -0.00002 0.00000 0.00603 0.00606 0.92656 D81 -1.82148 0.00002 0.00000 0.00885 0.00882 -1.81266 D82 2.63604 0.00002 0.00000 0.00779 0.00779 2.64383 D83 -0.00138 -0.00003 0.00000 0.00533 0.00533 0.00395 D84 -2.72660 -0.00007 0.00000 0.00984 0.00989 -2.71671 D85 0.90271 0.00004 0.00000 0.00971 0.00964 0.91235 D86 -0.92295 0.00004 0.00000 0.00864 0.00861 -0.91434 D87 2.72281 -0.00001 0.00000 0.00619 0.00615 2.72897 D88 -0.00241 -0.00005 0.00000 0.01070 0.01071 0.00830 D89 3.00054 -0.00009 0.00000 0.02100 0.02105 3.02159 D90 -0.56516 -0.00002 0.00000 -0.00757 -0.00761 -0.57277 D91 -1.76210 -0.00008 0.00000 0.01299 0.01303 -1.74907 D92 0.95539 -0.00001 0.00000 -0.01558 -0.01563 0.93976 D93 1.71211 -0.00011 0.00000 0.01219 0.01228 1.72439 D94 -1.85359 -0.00003 0.00000 -0.01637 -0.01639 -1.86997 D95 -2.94577 -0.00011 0.00000 -0.00846 -0.00852 -2.95429 D96 0.50838 -0.00010 0.00000 0.02309 0.02310 0.53148 D97 -1.67511 0.00001 0.00000 -0.00622 -0.00629 -1.68140 D98 1.77904 0.00003 0.00000 0.02534 0.02532 1.80436 D99 1.79807 -0.00004 0.00000 -0.00310 -0.00314 1.79493 D100 -1.03096 -0.00003 0.00000 0.02846 0.02847 -1.00249 D101 0.13958 -0.00007 0.00000 -0.03418 -0.03433 0.10525 D102 -0.19716 0.00019 0.00000 -0.04833 -0.04813 -0.24528 D103 0.09447 -0.00012 0.00000 -0.02161 -0.02168 0.07279 D104 -2.00727 -0.00005 0.00000 -0.03533 -0.03544 -2.04271 D105 -2.34401 0.00021 0.00000 -0.04947 -0.04923 -2.39324 D106 -2.05238 -0.00010 0.00000 -0.02275 -0.02279 -2.07517 D107 2.15531 -0.00017 0.00000 -0.03660 -0.03676 2.11855 D108 1.81857 0.00008 0.00000 -0.05075 -0.05056 1.76802 D109 2.11020 -0.00023 0.00000 -0.02402 -0.02411 2.08609 D110 -0.05428 0.00005 0.00000 0.01577 0.01585 -0.03843 D111 0.31670 -0.00034 0.00000 0.02448 0.02427 0.34097 D112 -0.05271 0.00000 0.00000 0.00628 0.00635 -0.04636 D113 2.09205 0.00009 0.00000 0.01696 0.01703 2.10908 D114 2.46303 -0.00031 0.00000 0.02566 0.02545 2.48848 D115 2.09361 0.00003 0.00000 0.00747 0.00753 2.10115 D116 -2.07062 0.00019 0.00000 0.01507 0.01516 -2.05546 D117 -1.69964 -0.00020 0.00000 0.02377 0.02358 -1.67606 D118 -2.06906 0.00014 0.00000 0.00558 0.00566 -2.06339 Item Value Threshold Converged? Maximum Force 0.002433 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.065175 0.001800 NO RMS Displacement 0.010618 0.001200 NO Predicted change in Energy=-6.351522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695031 -0.694655 0.233914 2 1 0 -1.212872 -1.530608 -0.190265 3 6 0 0.683883 -0.706747 0.228328 4 1 0 1.183574 -1.551468 -0.200212 5 6 0 -1.407687 0.437967 0.589222 6 1 0 -0.992212 1.133391 1.286202 7 6 0 1.417713 0.413489 0.578392 8 1 0 1.023360 1.112151 1.284372 9 8 0 2.779158 0.509959 0.554846 10 8 0 -2.766315 0.556481 0.587687 11 6 0 1.159813 0.959062 -2.108282 12 6 0 -1.132061 0.955198 -2.114664 13 8 0 0.015487 0.402269 -2.675637 14 8 0 -2.217594 0.738352 -2.564901 15 8 0 2.247965 0.746887 -2.552814 16 6 0 0.703694 1.758942 -0.950331 17 1 0 1.337629 2.524747 -0.563226 18 6 0 -0.685900 1.759946 -0.955253 19 1 0 -1.321437 2.528233 -0.575654 20 6 0 -3.617600 -0.456331 -0.010243 21 1 0 -3.403600 -0.561057 -1.059171 22 1 0 -3.503081 -1.399556 0.507927 23 1 0 -4.620958 -0.088656 0.123626 24 6 0 3.605285 -0.533351 -0.023818 25 1 0 3.498722 -1.452000 0.538327 26 1 0 3.363511 -0.687495 -1.060462 27 1 0 4.614658 -0.168644 0.064543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070936 0.000000 3 C 1.378978 2.109892 0.000000 4 H 2.109917 2.396558 1.070930 0.000000 5 C 1.384541 2.126226 2.411488 3.360906 0.000000 6 H 2.130112 3.053773 2.704533 3.761906 1.068650 7 C 2.410464 3.360108 1.384190 2.126523 2.825527 8 H 2.705712 3.762906 2.130461 3.053608 2.616820 9 O 3.691082 4.544822 2.444825 2.713942 4.187605 10 O 2.445550 2.715573 3.691714 4.545972 1.363789 11 C 3.414836 3.937878 2.908810 3.153419 3.760336 12 C 2.903244 3.144690 3.398430 3.912885 2.766676 13 O 3.189602 3.379638 3.179573 3.362922 3.561742 14 O 3.493576 3.434610 4.278903 4.733178 3.270271 15 O 4.301757 4.769278 3.506302 3.456891 4.830280 16 C 3.062516 3.882276 2.732993 3.428086 2.927990 17 H 3.889946 4.805211 3.390648 4.095245 3.635869 18 C 2.727502 3.419159 3.059696 3.876916 2.157315 19 H 3.381537 4.078541 3.890089 4.802082 2.394491 20 C 2.942418 2.639924 4.315366 4.928153 2.458220 21 H 3.004374 2.548395 4.287936 4.770838 2.774692 22 H 2.908112 2.397854 4.253096 4.742286 2.788150 23 H 3.973953 3.713866 5.341754 5.994771 3.289259 24 C 4.311051 4.923095 2.937386 2.632937 5.142875 25 H 4.272447 4.768243 2.928280 2.432127 5.258081 26 H 4.259955 4.734064 2.973509 2.497719 5.172276 27 H 5.338367 5.989989 3.970815 3.708723 6.075516 6 7 8 9 10 6 H 0.000000 7 C 2.612851 0.000000 8 H 2.015685 1.068667 0.000000 9 O 3.891886 1.365062 1.994410 0.000000 10 O 1.992032 4.186482 3.893042 5.545766 0.000000 11 C 4.022949 2.753612 3.398846 3.149003 4.779624 12 C 3.408401 3.747979 4.027893 4.756276 3.183153 13 O 4.152850 3.543313 4.147458 4.252704 4.290861 14 O 4.060617 4.816771 5.045831 5.895127 3.205149 15 O 5.038469 3.256520 4.044387 3.161621 5.919629 16 C 2.875672 2.158022 2.348280 2.851853 3.981504 17 H 3.283962 2.401481 2.346872 2.717988 4.694787 18 C 2.347449 2.930904 2.890870 3.981142 2.856067 19 H 2.349570 3.647863 3.311051 4.708114 2.707183 20 C 3.331764 5.143682 5.067019 6.493964 1.451894 21 H 3.766526 5.184247 5.281079 6.479092 2.089776 22 H 3.650479 5.244647 5.234521 6.566200 2.091714 23 H 4.001597 6.076554 5.886221 7.436801 2.017735 24 C 5.062722 2.458584 3.329470 1.451149 6.492993 25 H 5.235652 2.795041 3.641273 2.089816 6.579296 26 H 5.272075 2.772027 3.770049 2.093939 6.468279 27 H 5.884278 3.289889 4.003228 2.017414 7.434934 11 12 13 14 15 11 C 0.000000 12 C 2.291887 0.000000 13 O 1.393339 1.391865 0.000000 14 O 3.415274 1.195038 2.260944 0.000000 15 O 1.194446 3.414666 2.262256 4.465583 0.000000 16 C 1.479427 2.317688 2.300190 3.490325 2.444786 17 H 2.206850 3.312071 3.273416 4.453933 2.819212 18 C 2.318954 1.480173 2.301076 2.445548 3.490852 19 H 3.311774 2.208813 3.273685 2.822033 4.452301 20 C 5.406365 3.549494 4.587030 3.148581 6.505171 21 H 4.923021 2.927966 3.902707 2.315664 5.990148 22 H 5.843819 4.247892 5.075626 3.957954 6.859292 23 H 6.284619 4.274573 5.438153 3.699767 7.419135 24 C 3.542967 5.387937 4.560063 6.479217 3.142793 25 H 4.276477 5.854666 5.089283 6.863231 3.994327 26 H 2.943698 4.901015 3.873711 5.953580 2.351385 27 H 4.234246 6.247939 5.383948 7.376739 3.645543 16 17 18 19 20 16 C 0.000000 17 H 1.066855 0.000000 18 C 1.389603 2.198470 0.000000 19 H 2.198487 2.659097 1.066896 0.000000 20 C 4.946189 5.809209 3.794706 3.807845 0.000000 21 H 4.718486 5.678679 3.575437 3.756715 1.075645 22 H 5.458900 6.322973 4.478824 4.621823 1.082261 23 H 5.737501 6.542659 4.479508 4.268950 1.076955 24 C 3.812120 3.845151 4.953892 5.826698 7.223309 25 H 4.509815 4.658139 5.482558 6.349578 7.206548 26 H 3.615495 3.830135 4.732733 5.703041 7.063449 27 H 4.476739 4.288049 5.731959 6.551352 8.237623 21 22 23 24 25 21 H 0.000000 22 H 1.780104 0.000000 23 H 1.761854 1.765161 0.000000 24 C 7.084998 7.180664 8.239573 0.000000 25 H 7.140576 7.002066 8.243779 1.082256 0.000000 26 H 6.768292 7.079333 8.093974 1.075567 1.777322 27 H 8.106120 8.222495 9.236151 1.076871 1.765442 26 27 26 H 0.000000 27 H 1.760741 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.697393 1.266878 -0.735904 2 1 0 1.207421 1.146198 -1.669826 3 6 0 -0.681582 1.268590 -0.737984 4 1 0 -1.189132 1.148894 -1.673375 5 6 0 1.419550 1.220665 0.444481 6 1 0 1.012197 1.645246 1.336562 7 6 0 -1.405971 1.224652 0.440707 8 1 0 -1.003460 1.654911 1.332285 9 8 0 -2.766810 1.173031 0.534753 10 8 0 2.778946 1.176632 0.544608 11 6 0 -1.156965 -1.490072 0.052568 12 6 0 1.134772 -1.499649 0.028200 13 8 0 -0.019214 -1.840512 -0.671384 14 8 0 2.216641 -1.853512 -0.335748 15 8 0 -2.248645 -1.835516 -0.287437 16 6 0 -0.689858 -0.668008 1.190428 17 1 0 -1.316636 -0.558509 2.046780 18 6 0 0.699671 -0.675928 1.178454 19 1 0 1.342301 -0.577024 2.024333 20 6 0 3.620361 0.950790 -0.616861 21 1 0 3.400697 -0.001970 -1.065202 22 1 0 3.501751 1.755272 -1.331024 23 1 0 4.626863 0.951608 -0.233735 24 6 0 -3.602868 0.979116 -0.635391 25 1 0 -3.500027 1.816329 -1.313460 26 1 0 -3.367059 0.053521 -1.129873 27 1 0 -4.609261 0.942318 -0.253983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0331578 0.4934613 0.3871524 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.7965482737 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630708665 A.U. after 12 cycles Convg = 0.7250D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482617 -0.000201169 -0.000282092 2 1 -0.000009761 -0.000050917 0.000056893 3 6 0.000096140 0.000074904 -0.000185702 4 1 0.000008596 0.000013515 0.000021316 5 6 0.000781709 0.000168917 0.000184838 6 1 -0.000176238 -0.000055586 0.000211235 7 6 0.000234535 0.000181303 0.000070552 8 1 0.000182204 0.000003726 0.000084286 9 8 0.000059646 -0.000159004 -0.000230575 10 8 -0.000620701 -0.000123208 -0.000197992 11 6 -0.000185035 0.000092626 0.000416565 12 6 -0.000335146 0.000115673 0.000044401 13 8 0.000117825 0.000366421 0.000214828 14 8 0.000299065 -0.000005310 0.000011654 15 8 0.000024359 -0.000163628 -0.000092526 16 6 -0.000077769 -0.000240010 -0.000461692 17 1 -0.000092521 0.000025107 0.000059945 18 6 0.000390176 -0.000436379 -0.000255935 19 1 0.000010693 0.000052119 -0.000100203 20 6 -0.000154422 0.000290546 -0.000101668 21 1 0.000167602 -0.000208640 0.000277523 22 1 -0.000015034 -0.000005669 -0.000062925 23 1 -0.000014056 -0.000022986 0.000084474 24 6 0.000147641 -0.000079590 0.000242894 25 1 -0.000028652 -0.000065233 0.000090007 26 1 -0.000323884 0.000415258 -0.000100067 27 1 -0.000004355 0.000017212 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781709 RMS 0.000218244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000506123 RMS 0.000091146 Search for a saddle point. Step number 47 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05371 -0.00080 0.00127 0.00179 0.00255 Eigenvalues --- 0.00736 0.00884 0.01001 0.01352 0.01577 Eigenvalues --- 0.01709 0.01911 0.01990 0.02009 0.02167 Eigenvalues --- 0.02599 0.02615 0.03277 0.03550 0.03657 Eigenvalues --- 0.03744 0.04064 0.04309 0.04568 0.04687 Eigenvalues --- 0.04791 0.04912 0.05011 0.05209 0.05489 Eigenvalues --- 0.05779 0.05997 0.06955 0.08198 0.08915 Eigenvalues --- 0.09465 0.10493 0.10801 0.11257 0.11524 Eigenvalues --- 0.12208 0.12628 0.14100 0.14326 0.14661 Eigenvalues --- 0.15387 0.16214 0.16577 0.17378 0.17497 Eigenvalues --- 0.20490 0.23798 0.25479 0.30278 0.31741 Eigenvalues --- 0.33415 0.34101 0.36252 0.36496 0.38979 Eigenvalues --- 0.40036 0.40076 0.40177 0.40322 0.40572 Eigenvalues --- 0.40651 0.40774 0.40939 0.41186 0.41619 Eigenvalues --- 0.44968 0.50481 0.54206 0.66315 0.78797 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D11 1 0.55578 0.52815 -0.16667 0.15687 -0.13076 D82 D18 D33 D8 R26 1 0.12894 -0.12729 0.12580 0.11853 0.11707 RFO step: Lambda0=2.462323623D-09 Lambda=-8.17830459D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03821735 RMS(Int)= 0.00369997 Iteration 2 RMS(Cart)= 0.00306424 RMS(Int)= 0.00136972 Iteration 3 RMS(Cart)= 0.00002731 RMS(Int)= 0.00136944 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00136944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02378 0.00002 0.00000 0.00013 0.00013 2.02390 R2 2.60589 0.00033 0.00000 0.00443 0.00488 2.61077 R3 2.61640 0.00007 0.00000 0.00176 0.00205 2.61845 R4 2.02376 -0.00002 0.00000 -0.00031 -0.00031 2.02345 R5 2.61574 0.00020 0.00000 0.00486 0.00504 2.62078 R6 2.01946 0.00003 0.00000 0.00043 0.00043 2.01988 R7 2.57719 0.00051 0.00000 0.01379 0.01516 2.59235 R8 4.07673 0.00009 0.00000 -0.00175 -0.00048 4.07626 R9 2.01949 -0.00001 0.00000 0.00016 0.00016 2.01964 R10 2.57959 -0.00004 0.00000 0.00202 0.00241 2.58200 R11 4.07807 0.00003 0.00000 0.00745 0.00828 4.08635 R12 2.74227 -0.00021 0.00000 0.00142 0.00271 2.74499 R13 2.74368 -0.00020 0.00000 -0.00204 -0.00059 2.74309 R14 2.63303 -0.00025 0.00000 -0.00193 -0.00142 2.63160 R15 2.25717 0.00008 0.00000 0.00435 0.00817 2.26534 R16 2.79571 -0.00042 0.00000 -0.01384 -0.01216 2.78355 R17 5.56278 -0.00004 0.00000 -0.02283 -0.02439 5.53840 R18 2.63024 -0.00017 0.00000 -0.00166 -0.00124 2.62901 R19 2.25830 -0.00023 0.00000 0.00221 0.00569 2.26398 R20 2.79712 -0.00030 0.00000 -0.00303 -0.00125 2.79587 R21 5.53305 0.00001 0.00000 -0.02527 -0.02623 5.50682 R22 4.37597 0.00007 0.00000 0.03931 0.04041 4.41638 R23 4.44347 -0.00005 0.00000 0.03866 0.04040 4.48388 R24 2.01606 -0.00002 0.00000 -0.00029 -0.00029 2.01577 R25 2.62597 -0.00012 0.00000 -0.00655 -0.00757 2.61840 R26 6.83230 -0.00013 0.00000 0.02081 0.01755 6.84984 R27 2.01614 0.00000 0.00000 0.00035 0.00035 2.01649 R28 6.75660 0.00008 0.00000 -0.05758 -0.06126 6.69534 R29 2.03267 -0.00014 0.00000 -0.00415 -0.00457 2.02810 R30 2.04518 -0.00003 0.00000 0.00002 0.00002 2.04519 R31 2.03515 0.00002 0.00000 -0.00046 -0.00046 2.03469 R32 2.04517 0.00010 0.00000 0.00005 0.00005 2.04522 R33 2.03253 0.00010 0.00000 0.00107 0.00105 2.03358 R34 2.03499 0.00000 0.00000 -0.00055 -0.00055 2.03444 A1 2.06584 0.00005 0.00000 0.00214 0.00179 2.06763 A2 2.08439 0.00007 0.00000 0.00401 0.00374 2.08813 A3 2.12106 -0.00012 0.00000 -0.00438 -0.00386 2.11720 A4 2.06589 -0.00005 0.00000 -0.00328 -0.00357 2.06232 A5 2.12000 0.00014 0.00000 0.00784 0.00825 2.12825 A6 2.08540 -0.00009 0.00000 -0.00264 -0.00290 2.08251 A7 2.09393 0.00009 0.00000 0.01148 0.01143 2.10537 A8 2.19392 -0.00006 0.00000 -0.00614 -0.00654 2.18739 A9 1.71667 -0.00013 0.00000 -0.00604 -0.00708 1.70958 A10 1.90869 -0.00004 0.00000 -0.00813 -0.00771 1.90098 A11 1.50884 0.00016 0.00000 0.02064 0.02121 1.53005 A12 1.85381 0.00005 0.00000 -0.00343 -0.00288 1.85093 A13 2.09502 0.00004 0.00000 0.00005 0.00004 2.09506 A14 2.19146 0.00002 0.00000 -0.00140 -0.00142 2.19005 A15 1.72138 -0.00020 0.00000 -0.00067 -0.00140 1.71998 A16 1.91052 -0.00006 0.00000 0.00030 0.00062 1.91114 A17 1.50904 0.00009 0.00000 0.00407 0.00455 1.51358 A18 1.84805 0.00014 0.00000 -0.00027 -0.00054 1.84750 A19 2.12216 0.00004 0.00000 0.00207 0.00255 2.12471 A20 2.12228 -0.00005 0.00000 -0.00619 -0.00803 2.11425 A21 2.12430 -0.00010 0.00000 0.00144 0.00217 2.12647 A22 1.85621 -0.00006 0.00000 -0.00312 -0.00362 1.85260 A23 2.13678 0.00003 0.00000 -0.05496 -0.05515 2.08163 A24 2.30259 0.00016 0.00000 0.00176 0.00150 2.30410 A25 2.12350 0.00001 0.00000 0.00084 0.00127 2.12477 A26 1.85789 -0.00019 0.00000 -0.00693 -0.00713 1.85075 A27 2.18854 0.00005 0.00000 -0.00710 -0.00694 2.18160 A28 2.30174 0.00018 0.00000 0.00612 0.00589 2.30762 A29 1.93292 0.00016 0.00000 0.00530 0.00550 1.93842 A30 1.68642 -0.00005 0.00000 -0.00786 -0.00901 1.67741 A31 1.56469 -0.00003 0.00000 0.00024 0.00100 1.56569 A32 1.91115 0.00009 0.00000 0.00260 0.00254 1.91369 A33 0.87147 -0.00007 0.00000 -0.01539 -0.01559 0.85588 A34 2.08163 0.00001 0.00000 0.00162 0.00120 2.08282 A35 1.88170 0.00000 0.00000 0.00366 0.00413 1.88583 A36 2.20803 -0.00001 0.00000 -0.00308 -0.00302 2.20501 A37 1.63045 0.00001 0.00000 0.04324 0.04309 1.67354 A38 2.39801 0.00000 0.00000 -0.04308 -0.04312 2.35489 A39 1.69790 -0.00006 0.00000 0.01486 0.01378 1.71168 A40 1.90879 0.00007 0.00000 0.00233 0.00283 1.91163 A41 1.55805 0.00002 0.00000 -0.00684 -0.00650 1.55154 A42 0.88757 -0.00004 0.00000 -0.01355 -0.01488 0.87269 A43 1.87948 0.00009 0.00000 0.00258 0.00250 1.88198 A44 2.08364 -0.00007 0.00000 -0.00588 -0.00595 2.07769 A45 2.20799 -0.00005 0.00000 -0.00130 -0.00117 2.20682 A46 2.43370 0.00005 0.00000 -0.01991 -0.02022 2.41347 A47 1.59582 0.00000 0.00000 0.01630 0.01619 1.61201 A48 1.93143 -0.00003 0.00000 -0.00088 -0.00638 1.92505 A49 1.92703 0.00005 0.00000 -0.00108 0.00085 1.92788 A50 1.83062 -0.00002 0.00000 0.00610 0.00764 1.83826 A51 1.94012 -0.00011 0.00000 -0.01028 -0.00892 1.93120 A52 1.91751 0.00014 0.00000 0.00764 0.00872 1.92624 A53 1.91411 -0.00003 0.00000 -0.00043 -0.00091 1.91320 A54 2.04369 0.00007 0.00000 0.02815 0.02557 2.06925 A55 0.74562 -0.00008 0.00000 0.01256 0.01395 0.75957 A56 2.32040 0.00004 0.00000 -0.01798 -0.02538 2.29502 A57 1.63051 0.00013 0.00000 0.01848 0.02032 1.65083 A58 1.92526 0.00004 0.00000 -0.00004 0.00189 1.92715 A59 1.93842 -0.00016 0.00000 -0.00518 -0.00837 1.93005 A60 1.83112 0.00002 0.00000 0.00463 0.00474 1.83587 A61 1.93568 0.00005 0.00000 -0.00205 -0.00198 1.93370 A62 1.91468 -0.00001 0.00000 0.00154 0.00125 1.91593 A63 1.91593 0.00005 0.00000 0.00152 0.00290 1.91883 A64 2.01661 0.00008 0.00000 -0.00453 -0.00546 2.01115 A65 0.73407 -0.00002 0.00000 -0.00406 -0.00236 0.73170 A66 2.25354 0.00013 0.00000 -0.05642 -0.06049 2.19305 A67 1.60984 0.00014 0.00000 0.00249 0.00443 1.61427 D1 0.00030 -0.00001 0.00000 0.00148 0.00146 0.00176 D2 2.97587 0.00000 0.00000 0.01449 0.01406 2.98993 D3 -2.97515 -0.00003 0.00000 -0.01117 -0.01096 -2.98611 D4 0.00042 -0.00001 0.00000 0.00184 0.00163 0.00206 D5 2.79187 -0.00010 0.00000 -0.03152 -0.03169 2.76018 D6 0.13306 -0.00005 0.00000 -0.02238 -0.02264 0.11042 D7 -1.90804 0.00002 0.00000 -0.00920 -0.00926 -1.91730 D8 -0.51759 -0.00009 0.00000 -0.01892 -0.01932 -0.53691 D9 3.10678 -0.00004 0.00000 -0.00979 -0.01027 3.09651 D10 1.06568 0.00004 0.00000 0.00339 0.00311 1.06879 D11 0.52573 -0.00001 0.00000 0.01127 0.01151 0.53724 D12 -3.09689 -0.00003 0.00000 0.00860 0.00971 -3.08718 D13 -1.06068 -0.00001 0.00000 0.00690 0.00702 -1.05367 D14 -2.78371 0.00000 0.00000 0.02438 0.02421 -2.75950 D15 -0.12314 -0.00002 0.00000 0.02171 0.02240 -0.10074 D16 1.91307 0.00001 0.00000 0.02001 0.01971 1.93277 D17 -0.18149 0.00012 0.00000 0.00353 0.00253 -0.17896 D18 -2.88273 0.00013 0.00000 0.00728 0.00618 -2.87655 D19 1.79582 -0.00005 0.00000 -0.01177 -0.01380 1.78202 D20 1.02547 -0.00002 0.00000 -0.01906 -0.01901 1.00646 D21 -0.92386 -0.00012 0.00000 -0.02891 -0.02857 -0.95243 D22 3.11186 -0.00009 0.00000 -0.02509 -0.02518 3.08668 D23 1.49841 -0.00008 0.00000 -0.05235 -0.05253 1.44588 D24 3.11620 0.00009 0.00000 -0.00477 -0.00475 3.11145 D25 1.16686 0.00000 0.00000 -0.01463 -0.01430 1.15256 D26 -1.08059 0.00002 0.00000 -0.01081 -0.01091 -1.09151 D27 -2.69405 0.00003 0.00000 -0.03806 -0.03827 -2.73231 D28 -1.26216 0.00009 0.00000 -0.00746 -0.00679 -1.26896 D29 3.07169 0.00000 0.00000 -0.01731 -0.01635 3.05534 D30 0.82423 0.00002 0.00000 -0.01349 -0.01296 0.81127 D31 -0.78922 0.00003 0.00000 -0.04075 -0.04031 -0.82953 D32 0.14611 -0.00015 0.00000 -0.01434 -0.01461 0.13150 D33 2.84892 -0.00014 0.00000 -0.01678 -0.01632 2.83260 D34 -1.83095 -0.00001 0.00000 -0.01230 -0.01132 -1.84227 D35 -1.04916 -0.00002 0.00000 -0.03306 -0.03325 -1.08241 D36 -3.13376 -0.00003 0.00000 -0.03426 -0.03407 3.11536 D37 0.89833 -0.00002 0.00000 -0.03172 -0.03192 0.86641 D38 -1.47981 0.00002 0.00000 0.02330 0.02350 -1.45632 D39 -3.14108 -0.00008 0.00000 -0.03367 -0.03391 3.10820 D40 1.05751 -0.00008 0.00000 -0.03488 -0.03473 1.02279 D41 -1.19358 -0.00008 0.00000 -0.03233 -0.03257 -1.22616 D42 2.71146 -0.00003 0.00000 0.02269 0.02285 2.73430 D43 1.23551 -0.00004 0.00000 -0.03511 -0.03581 1.19971 D44 -0.84908 -0.00005 0.00000 -0.03632 -0.03663 -0.88571 D45 -3.10018 -0.00004 0.00000 -0.03377 -0.03448 -3.13465 D46 0.80486 0.00000 0.00000 0.02125 0.02095 0.82581 D47 -1.11871 -0.00004 0.00000 -0.05899 -0.05992 -1.17863 D48 1.03478 -0.00005 0.00000 -0.06524 -0.06692 0.96785 D49 3.10369 -0.00005 0.00000 -0.06339 -0.06503 3.03866 D50 -1.05880 0.00013 0.00000 0.13660 0.13661 -0.92218 D51 1.09673 0.00001 0.00000 0.12212 0.12148 1.21821 D52 -3.12574 0.00000 0.00000 0.12451 0.12516 -3.00057 D53 -2.98222 0.00003 0.00000 0.00098 0.00069 -2.98153 D54 0.17132 -0.00001 0.00000 -0.00570 -0.00541 0.16592 D55 2.26664 0.00006 0.00000 -0.01581 -0.01647 2.25017 D56 1.86738 0.00011 0.00000 0.00041 -0.00015 1.86724 D57 -2.78693 0.00004 0.00000 -0.00354 -0.00394 -2.79087 D58 -0.10438 0.00004 0.00000 -0.00023 -0.00036 -0.10475 D59 -1.26054 0.00006 0.00000 -0.00721 -0.00712 -1.26766 D60 0.36833 -0.00001 0.00000 -0.01116 -0.01091 0.35742 D61 3.05088 -0.00001 0.00000 -0.00785 -0.00734 3.04354 D62 -2.12860 0.00000 0.00000 -0.11474 -0.11550 -2.24411 D63 2.98334 -0.00001 0.00000 0.00761 0.00749 2.99083 D64 -0.16909 0.00001 0.00000 0.00979 0.00939 -0.15970 D65 -2.27255 0.00000 0.00000 0.04327 0.04475 -2.22780 D66 -1.87512 -0.00007 0.00000 -0.01914 -0.01906 -1.89418 D67 0.09808 0.00000 0.00000 -0.00995 -0.00966 0.08842 D68 2.78003 -0.00004 0.00000 -0.01876 -0.01836 2.76167 D69 1.25409 -0.00005 0.00000 -0.01671 -0.01693 1.23716 D70 -3.05590 0.00002 0.00000 -0.00752 -0.00753 -3.06342 D71 -0.37395 -0.00002 0.00000 -0.01633 -0.01623 -0.39017 D72 2.04584 0.00002 0.00000 0.13872 0.13936 2.18520 D73 0.01504 0.00000 0.00000 0.03146 0.03154 0.04658 D74 -1.81165 0.00000 0.00000 0.01237 0.01344 -1.79821 D75 1.83166 0.00005 0.00000 0.02342 0.02447 1.85613 D76 -0.88901 0.00001 0.00000 0.04103 0.04252 -0.84649 D77 1.83062 -0.00003 0.00000 0.02521 0.02416 1.85478 D78 0.00392 -0.00003 0.00000 0.00612 0.00607 0.00999 D79 -2.63595 0.00003 0.00000 0.01717 0.01710 -2.61886 D80 0.92656 -0.00002 0.00000 0.03478 0.03514 0.96170 D81 -1.81266 -0.00003 0.00000 0.03063 0.02970 -1.78296 D82 2.64383 -0.00002 0.00000 0.01154 0.01160 2.65543 D83 0.00395 0.00003 0.00000 0.02260 0.02263 0.02659 D84 -2.71671 -0.00001 0.00000 0.04020 0.04068 -2.67604 D85 0.91235 -0.00002 0.00000 0.02858 0.02726 0.93961 D86 -0.91434 -0.00001 0.00000 0.00949 0.00916 -0.90518 D87 2.72897 0.00004 0.00000 0.02055 0.02019 2.74916 D88 0.00830 0.00000 0.00000 0.03815 0.03824 0.04654 D89 3.02159 0.00001 0.00000 0.09097 0.09137 3.11296 D90 -0.57277 0.00005 0.00000 -0.05572 -0.05688 -0.62965 D91 -1.74907 -0.00005 0.00000 0.05303 0.05319 -1.69588 D92 0.93976 -0.00001 0.00000 -0.09367 -0.09507 0.84469 D93 1.72439 -0.00005 0.00000 0.05630 0.05708 1.78147 D94 -1.86997 -0.00001 0.00000 -0.09039 -0.09117 -1.96115 D95 -2.95429 0.00003 0.00000 -0.04999 -0.04961 -3.00390 D96 0.53148 0.00009 0.00000 0.09954 0.09949 0.63097 D97 -1.68140 0.00004 0.00000 -0.04128 -0.04116 -1.72256 D98 1.80436 0.00009 0.00000 0.10826 0.10795 1.91231 D99 1.79493 0.00002 0.00000 -0.02713 -0.02665 1.76828 D100 -1.00249 0.00007 0.00000 0.12241 0.12246 -0.88003 D101 0.10525 -0.00005 0.00000 -0.15677 -0.15901 -0.05376 D102 -0.24528 -0.00002 0.00000 -0.22586 -0.22239 -0.46767 D103 0.07279 0.00001 0.00000 -0.08953 -0.09006 -0.01727 D104 -2.04271 -0.00003 0.00000 -0.14755 -0.14950 -2.19221 D105 -2.39324 0.00001 0.00000 -0.21664 -0.21288 -2.60612 D106 -2.07517 0.00004 0.00000 -0.08031 -0.08055 -2.15571 D107 2.11855 -0.00002 0.00000 -0.14537 -0.14829 1.97026 D108 1.76802 0.00002 0.00000 -0.21446 -0.21167 1.55635 D109 2.08609 0.00005 0.00000 -0.07813 -0.07934 2.00675 D110 -0.03843 -0.00002 0.00000 0.10115 0.10216 0.06373 D111 0.34097 -0.00002 0.00000 0.14980 0.14460 0.48557 D112 -0.04636 -0.00002 0.00000 0.04734 0.04832 0.00196 D113 2.10908 -0.00004 0.00000 0.09600 0.09733 2.20641 D114 2.48848 -0.00004 0.00000 0.14465 0.13977 2.62824 D115 2.10115 -0.00004 0.00000 0.04219 0.04349 2.14464 D116 -2.05546 0.00001 0.00000 0.09761 0.09953 -1.95592 D117 -1.67606 0.00002 0.00000 0.14626 0.14197 -1.53409 D118 -2.06339 0.00001 0.00000 0.04380 0.04570 -2.01770 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.241578 0.001800 NO RMS Displacement 0.039001 0.001200 NO Predicted change in Energy=-3.424560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703907 -0.692366 0.242160 2 1 0 -1.224893 -1.532690 -0.169516 3 6 0 0.677553 -0.703511 0.229800 4 1 0 1.172316 -1.553523 -0.193554 5 6 0 -1.411572 0.442885 0.603232 6 1 0 -1.007338 1.134441 1.310933 7 6 0 1.423410 0.412632 0.578083 8 1 0 1.043901 1.106747 1.296695 9 8 0 2.786159 0.501176 0.533911 10 8 0 -2.778240 0.561364 0.596339 11 6 0 1.176108 0.994637 -2.090939 12 6 0 -1.118237 0.943256 -2.117378 13 8 0 0.046859 0.423933 -2.672648 14 8 0 -2.197729 0.701775 -2.577493 15 8 0 2.275848 0.810074 -2.530887 16 6 0 0.693662 1.772319 -0.936748 17 1 0 1.309073 2.544197 -0.532614 18 6 0 -0.691672 1.750999 -0.953527 19 1 0 -1.341828 2.512914 -0.585496 20 6 0 -3.616774 -0.455670 -0.011596 21 1 0 -3.299097 -0.646934 -1.018725 22 1 0 -3.594072 -1.364929 0.574954 23 1 0 -4.612260 -0.045467 -0.004212 24 6 0 3.601639 -0.549861 -0.049456 25 1 0 3.548057 -1.447511 0.552780 26 1 0 3.294229 -0.749704 -1.061191 27 1 0 4.606912 -0.164678 -0.040455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071003 0.000000 3 C 1.381561 2.113361 0.000000 4 H 2.109894 2.397421 1.070766 0.000000 5 C 1.385625 2.129527 2.412078 3.361100 0.000000 6 H 2.138123 3.058210 2.717678 3.773530 1.068876 7 C 2.420608 3.369969 1.386859 2.127026 2.835255 8 H 2.720972 3.776749 2.132958 3.051946 2.636465 9 O 3.700030 4.551918 2.447442 2.712099 4.198708 10 O 2.449518 2.717440 3.698211 4.550118 1.371811 11 C 3.438574 3.980459 2.918577 3.176981 3.776120 12 C 2.900750 3.152118 3.383186 3.896363 2.781751 13 O 3.210277 3.422192 3.176965 3.364951 3.585913 14 O 3.482180 3.426018 4.257108 4.703907 3.286652 15 O 4.338900 4.829058 3.530846 3.502499 4.853308 16 C 3.068827 3.897767 2.736938 3.441319 2.927618 17 H 3.889436 4.813921 3.395247 4.113998 3.620438 18 C 2.720267 3.417838 3.049534 3.869352 2.157063 19 H 3.371318 4.068615 3.884328 4.796922 2.388088 20 C 2.933464 2.627928 4.308241 4.916684 2.459335 21 H 2.885638 2.409988 4.168425 4.636416 2.716837 22 H 2.985991 2.489053 4.336287 4.831628 2.834130 23 H 3.969181 3.703162 5.335720 5.980920 3.294219 24 C 4.317763 4.927046 2.941406 2.632435 5.152070 25 H 4.329657 4.828045 2.982892 2.492468 5.307924 26 H 4.205604 4.672325 2.918181 2.429287 5.131972 27 H 5.344448 5.991499 3.975328 3.707934 6.083224 6 7 8 9 10 6 H 0.000000 7 C 2.639434 0.000000 8 H 2.051475 1.068750 0.000000 9 O 3.923698 1.366337 1.996001 0.000000 10 O 1.993779 4.204321 3.923863 5.565074 0.000000 11 C 4.044715 2.742913 3.392066 3.118590 4.800631 12 C 3.435429 3.742599 4.044436 4.740156 3.204014 13 O 4.181515 3.530195 4.149218 4.218027 4.322770 14 O 4.089510 4.811852 5.067692 5.878793 3.229538 15 O 5.064000 3.248123 4.031884 3.122310 5.948546 16 C 2.890045 2.162405 2.356676 2.856079 3.983826 17 H 3.279000 2.406303 2.341570 2.737370 4.681056 18 C 2.368030 2.934387 2.913893 3.983696 2.858510 19 H 2.368230 3.662191 3.348380 4.726568 2.696027 20 C 3.329669 5.148313 5.086714 6.496975 1.451579 21 H 3.721931 5.096524 5.224768 6.384292 2.083197 22 H 3.671472 5.323049 5.304798 6.647659 2.092043 23 H 4.014629 6.080973 5.917103 7.438077 2.023001 24 C 5.092170 2.462697 3.331441 1.452584 6.508051 25 H 5.290831 2.823986 3.653552 2.092420 6.637733 26 H 5.261222 2.745580 3.751002 2.089781 6.429711 27 H 5.918932 3.294019 4.012423 2.021979 7.448027 11 12 13 14 15 11 C 0.000000 12 C 2.295073 0.000000 13 O 1.392584 1.391211 0.000000 14 O 3.421298 1.198049 2.263719 0.000000 15 O 1.198768 3.421774 2.266626 4.475130 0.000000 16 C 1.472991 2.316077 2.291255 3.492600 2.443462 17 H 2.201635 3.311545 3.266259 4.457994 2.816901 18 C 2.313956 1.479513 2.293885 2.450785 3.489925 19 H 3.303260 2.204651 3.263204 2.825039 4.446548 20 C 5.422064 3.554434 4.612711 3.152333 6.532375 21 H 4.885884 2.914085 3.882993 2.337046 5.957308 22 H 5.952239 4.325058 5.196472 4.019821 6.988050 23 H 6.240308 4.201338 5.389645 3.606953 7.386614 24 C 3.526518 5.364973 4.523922 6.449049 3.124843 25 H 4.310392 5.883860 5.115083 6.887096 4.027929 26 H 2.930793 4.842676 3.810464 5.879419 2.372765 27 H 4.161600 6.190191 5.298017 7.313716 3.547711 16 17 18 19 20 16 C 0.000000 17 H 1.066701 0.000000 18 C 1.385599 2.193014 0.000000 19 H 2.194329 2.651613 1.067082 0.000000 20 C 4.939606 5.790910 3.783233 3.783812 0.000000 21 H 4.669222 5.626265 3.543022 3.742089 1.073224 22 H 5.523788 6.367794 4.524289 4.632161 1.082269 23 H 5.685664 6.484424 4.415824 4.192723 1.076714 24 C 3.825721 3.881043 4.954172 5.840017 7.219127 25 H 4.553413 4.703707 5.520392 6.394655 7.255141 26 H 3.624781 3.882013 4.706646 5.688936 6.996433 27 H 4.457446 4.296041 5.707759 6.546303 8.228883 21 22 23 24 25 21 H 0.000000 22 H 1.772665 0.000000 23 H 1.765049 1.764404 0.000000 24 C 6.969151 7.268595 8.229495 0.000000 25 H 7.070649 7.142640 8.298598 1.082283 0.000000 26 H 6.594264 7.106628 8.007854 1.076125 1.776588 27 H 7.980887 8.311165 9.220013 1.076578 1.766002 26 27 26 H 0.000000 27 H 1.762751 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.723107 1.272651 -0.725326 2 1 0 1.236732 1.167035 -1.659179 3 6 0 -0.658425 1.279847 -0.730767 4 1 0 -1.160637 1.177600 -1.670910 5 6 0 1.438162 1.216650 0.460219 6 1 0 1.044595 1.650010 1.354534 7 6 0 -1.396981 1.234143 0.442188 8 1 0 -1.006726 1.668369 1.337384 9 8 0 -2.759942 1.177197 0.519456 10 8 0 2.804939 1.154867 0.560068 11 6 0 -1.181551 -1.475707 0.076298 12 6 0 1.112144 -1.507934 0.003610 13 8 0 -0.061140 -1.839800 -0.666270 14 8 0 2.185173 -1.869631 -0.387677 15 8 0 -2.287177 -1.814211 -0.240010 16 6 0 -0.682708 -0.661764 1.198062 17 1 0 -1.291022 -0.538839 2.065642 18 6 0 0.702248 -0.685303 1.163016 19 1 0 1.358922 -0.606654 2.000428 20 6 0 3.633177 0.921695 -0.609007 21 1 0 3.302445 0.043928 -1.130498 22 1 0 3.615455 1.783686 -1.263197 23 1 0 4.629735 0.777746 -0.227608 24 6 0 -3.585365 0.996693 -0.662109 25 1 0 -3.526582 1.868634 -1.300544 26 1 0 -3.291142 0.110738 -1.197424 27 1 0 -4.589447 0.884543 -0.290274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0340188 0.4923615 0.3867114 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.1961181678 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630237110 A.U. after 13 cycles Convg = 0.4170D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003395506 0.001812122 0.002007006 2 1 0.000160844 0.000419587 -0.000222830 3 6 -0.000285253 -0.000055822 0.000940078 4 1 0.000154036 0.000068900 -0.000482999 5 6 -0.005788148 -0.000741668 -0.001048321 6 1 0.001293847 0.000166962 -0.001079864 7 6 -0.000690531 -0.002446602 -0.000230859 8 1 -0.000251724 0.000549032 -0.000539996 9 8 -0.000433756 -0.000657803 0.000611500 10 8 0.004067652 -0.000569026 0.000378258 11 6 0.006554061 -0.001134350 -0.004174255 12 6 -0.002878344 -0.001379877 -0.002343058 13 8 -0.000152816 -0.002408507 -0.002263214 14 8 0.005654509 0.001349762 0.002789693 15 8 -0.007314481 0.000459531 0.002815313 16 6 0.002995603 0.001587830 0.002314667 17 1 -0.000043659 0.000112516 -0.000029855 18 6 -0.005236847 0.001618862 0.002057723 19 1 0.000182089 0.000089328 0.000409749 20 6 0.001416005 -0.000412004 0.001134452 21 1 -0.001892040 -0.000057725 -0.002397648 22 1 0.000556972 0.000223055 0.000654514 23 1 0.000291607 0.000439294 -0.000538619 24 6 -0.002346534 0.000257111 -0.000829705 25 1 -0.000522507 0.000275830 0.000386799 26 1 0.001374256 0.000005761 -0.000178004 27 1 -0.000260349 0.000427900 -0.000140525 ------------------------------------------------------------------- Cartesian Forces: Max 0.007314481 RMS 0.002077178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006313254 RMS 0.000874167 Search for a saddle point. Step number 48 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 44 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05367 -0.00036 0.00122 0.00166 0.00229 Eigenvalues --- 0.00717 0.00881 0.01000 0.01381 0.01558 Eigenvalues --- 0.01700 0.01908 0.01989 0.02021 0.02176 Eigenvalues --- 0.02611 0.02628 0.03284 0.03562 0.03671 Eigenvalues --- 0.03764 0.04085 0.04308 0.04574 0.04695 Eigenvalues --- 0.04798 0.04947 0.05048 0.05220 0.05512 Eigenvalues --- 0.05789 0.06066 0.06979 0.08221 0.08988 Eigenvalues --- 0.09480 0.10600 0.10921 0.11246 0.11520 Eigenvalues --- 0.12236 0.12642 0.14121 0.14399 0.14767 Eigenvalues --- 0.15436 0.16310 0.16698 0.17417 0.17612 Eigenvalues --- 0.20597 0.24013 0.25563 0.30328 0.31701 Eigenvalues --- 0.33440 0.34053 0.36130 0.36380 0.38999 Eigenvalues --- 0.40036 0.40078 0.40178 0.40324 0.40572 Eigenvalues --- 0.40652 0.40774 0.40941 0.41184 0.41618 Eigenvalues --- 0.45007 0.50513 0.54239 0.66910 0.79109 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D11 1 0.55659 0.52509 -0.16647 0.15688 -0.13171 D82 D18 D33 D8 R26 1 0.12827 -0.12783 0.12525 0.12052 0.11606 RFO step: Lambda0=1.331975492D-05 Lambda=-9.72747229D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.03798427 RMS(Int)= 0.00126684 Iteration 2 RMS(Cart)= 0.00146040 RMS(Int)= 0.00050650 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00050649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02390 -0.00032 0.00000 -0.00018 -0.00018 2.02372 R2 2.61077 -0.00231 0.00000 -0.00576 -0.00529 2.60548 R3 2.61845 -0.00068 0.00000 -0.00649 -0.00636 2.61209 R4 2.02345 0.00021 0.00000 0.00059 0.00059 2.02404 R5 2.62078 -0.00227 0.00000 -0.00791 -0.00754 2.61324 R6 2.01988 -0.00012 0.00000 -0.00138 -0.00138 2.01851 R7 2.59235 -0.00400 0.00000 -0.02792 -0.02700 2.56534 R8 4.07626 -0.00064 0.00000 0.07266 0.07253 4.14879 R9 2.01964 0.00008 0.00000 0.00033 0.00033 2.01998 R10 2.58200 -0.00158 0.00000 -0.00135 -0.00124 2.58076 R11 4.08635 0.00044 0.00000 -0.05468 -0.05501 4.03135 R12 2.74499 -0.00080 0.00000 -0.00932 -0.00931 2.73567 R13 2.74309 0.00026 0.00000 0.00303 0.00435 2.74743 R14 2.63160 0.00078 0.00000 -0.00009 -0.00026 2.63134 R15 2.26534 -0.00631 0.00000 -0.01492 -0.01485 2.25050 R16 2.78355 0.00262 0.00000 0.02290 0.02313 2.80668 R17 5.53840 -0.00131 0.00000 0.03541 0.03539 5.57379 R18 2.62901 0.00079 0.00000 0.00312 0.00289 2.63190 R19 2.26398 -0.00501 0.00000 -0.01052 -0.00983 2.25416 R20 2.79587 0.00148 0.00000 -0.00008 0.00008 2.79596 R21 5.50682 -0.00059 0.00000 -0.16789 -0.16876 5.33806 R22 4.41638 0.00067 0.00000 -0.10478 -0.10373 4.31265 R23 4.48388 0.00096 0.00000 0.01896 0.01935 4.50322 R24 2.01577 0.00004 0.00000 0.00087 0.00087 2.01664 R25 2.61840 0.00134 0.00000 0.00744 0.00721 2.62562 R26 6.84984 -0.00086 0.00000 -0.02794 -0.02826 6.82159 R27 2.01649 0.00009 0.00000 -0.00099 -0.00099 2.01550 R28 6.69534 -0.00124 0.00000 -0.11367 -0.11500 6.58034 R29 2.02810 0.00096 0.00000 0.00601 0.00659 2.03469 R30 2.04519 0.00018 0.00000 -0.00031 -0.00031 2.04488 R31 2.03469 -0.00011 0.00000 -0.00034 -0.00034 2.03435 R32 2.04522 0.00001 0.00000 -0.00011 -0.00011 2.04511 R33 2.03358 -0.00057 0.00000 -0.00010 -0.00005 2.03353 R34 2.03444 -0.00009 0.00000 0.00069 0.00069 2.03513 A1 2.06763 -0.00058 0.00000 -0.00378 -0.00401 2.06361 A2 2.08813 -0.00073 0.00000 -0.00765 -0.00782 2.08031 A3 2.11720 0.00129 0.00000 0.01333 0.01363 2.13084 A4 2.06232 0.00042 0.00000 0.00254 0.00223 2.06456 A5 2.12825 -0.00070 0.00000 -0.00689 -0.00634 2.12191 A6 2.08251 0.00025 0.00000 0.00315 0.00283 2.08534 A7 2.10537 -0.00069 0.00000 -0.01437 -0.01482 2.09054 A8 2.18739 0.00034 0.00000 0.00912 0.00825 2.19563 A9 1.70958 0.00059 0.00000 0.00390 0.00286 1.71244 A10 1.90098 0.00048 0.00000 0.01370 0.01469 1.91567 A11 1.53005 -0.00074 0.00000 -0.05195 -0.05206 1.47799 A12 1.85093 -0.00039 0.00000 0.02099 0.02199 1.87292 A13 2.09506 0.00027 0.00000 0.00003 0.00004 2.09510 A14 2.19005 -0.00047 0.00000 -0.00217 -0.00199 2.18806 A15 1.71998 0.00099 0.00000 0.01493 0.01438 1.73436 A16 1.91114 0.00021 0.00000 -0.00229 -0.00237 1.90877 A17 1.51358 -0.00064 0.00000 0.00259 0.00274 1.51632 A18 1.84750 -0.00045 0.00000 -0.00855 -0.00848 1.83903 A19 2.12471 -0.00030 0.00000 -0.00621 -0.00609 2.11862 A20 2.11425 0.00073 0.00000 0.00104 -0.00140 2.11286 A21 2.12647 -0.00022 0.00000 0.00129 0.00114 2.12761 A22 1.85260 0.00094 0.00000 0.00557 0.00557 1.85817 A23 2.08163 -0.00071 0.00000 0.04190 0.04153 2.12316 A24 2.30410 -0.00072 0.00000 -0.00690 -0.00678 2.29732 A25 2.12477 -0.00009 0.00000 -0.00442 -0.00435 2.12041 A26 1.85075 0.00176 0.00000 0.01328 0.01356 1.86431 A27 2.18160 -0.00084 0.00000 -0.05825 -0.05794 2.12366 A28 2.30762 -0.00167 0.00000 -0.00883 -0.00919 2.29843 A29 1.93842 -0.00141 0.00000 -0.01092 -0.01111 1.92731 A30 1.67741 0.00008 0.00000 0.02504 0.02464 1.70205 A31 1.56569 0.00025 0.00000 -0.00610 -0.00559 1.56010 A32 1.91369 -0.00039 0.00000 0.01663 0.01610 1.92979 A33 0.85588 -0.00002 0.00000 0.00747 0.00754 0.86342 A34 2.08282 0.00011 0.00000 -0.01092 -0.01101 2.07181 A35 1.88583 -0.00037 0.00000 -0.00672 -0.00665 1.87918 A36 2.20501 0.00030 0.00000 0.00077 0.00036 2.20537 A37 1.67354 0.00030 0.00000 -0.02898 -0.02892 1.64462 A38 2.35489 -0.00063 0.00000 0.03524 0.03529 2.39018 A39 1.71168 0.00049 0.00000 -0.00509 -0.00597 1.70571 A40 1.91163 -0.00061 0.00000 -0.01827 -0.01774 1.89388 A41 1.55154 0.00011 0.00000 -0.00748 -0.00745 1.54410 A42 0.87269 0.00030 0.00000 0.00657 0.00622 0.87891 A43 1.88198 -0.00091 0.00000 -0.00392 -0.00417 1.87781 A44 2.07769 0.00049 0.00000 0.01596 0.01599 2.09368 A45 2.20682 0.00049 0.00000 0.00484 0.00457 2.21139 A46 2.41347 -0.00077 0.00000 -0.04260 -0.04216 2.37132 A47 1.61201 0.00026 0.00000 0.03203 0.03161 1.64363 A48 1.92505 0.00034 0.00000 0.00934 0.00844 1.93349 A49 1.92788 -0.00059 0.00000 -0.00729 -0.00767 1.92021 A50 1.83826 -0.00013 0.00000 -0.00852 -0.00769 1.83057 A51 1.93120 0.00068 0.00000 0.01399 0.01457 1.94577 A52 1.92624 -0.00072 0.00000 -0.01678 -0.01693 1.90930 A53 1.91320 0.00037 0.00000 0.00797 0.00794 1.92114 A54 2.06925 -0.00070 0.00000 0.04170 0.04103 2.11029 A55 0.75957 -0.00086 0.00000 0.01305 0.01369 0.77327 A56 2.29502 -0.00141 0.00000 0.01037 0.00741 2.30243 A57 1.65083 -0.00112 0.00000 0.03775 0.03747 1.68831 A58 1.92715 -0.00058 0.00000 -0.00418 -0.00418 1.92297 A59 1.93005 0.00094 0.00000 0.02180 0.02169 1.95174 A60 1.83587 -0.00058 0.00000 -0.00578 -0.00571 1.83016 A61 1.93370 0.00023 0.00000 -0.00223 -0.00237 1.93132 A62 1.91593 0.00031 0.00000 -0.00032 -0.00037 1.91556 A63 1.91883 -0.00037 0.00000 -0.00958 -0.00942 1.90940 A64 2.01115 -0.00027 0.00000 -0.01495 -0.01495 1.99619 A65 0.73170 -0.00071 0.00000 0.00557 0.00566 0.73736 A66 2.19305 -0.00088 0.00000 -0.00346 -0.00364 2.18941 A67 1.61427 -0.00079 0.00000 -0.02496 -0.02478 1.58949 D1 0.00176 0.00022 0.00000 0.00660 0.00652 0.00828 D2 2.98993 0.00005 0.00000 -0.00216 -0.00254 2.98739 D3 -2.98611 0.00041 0.00000 -0.00691 -0.00690 -2.99301 D4 0.00206 0.00024 0.00000 -0.01567 -0.01596 -0.01390 D5 2.76018 0.00065 0.00000 0.03222 0.03207 2.79225 D6 0.11042 0.00019 0.00000 0.00707 0.00716 0.11757 D7 -1.91730 0.00003 0.00000 -0.02869 -0.02910 -1.94640 D8 -0.53691 0.00048 0.00000 0.04625 0.04597 -0.49094 D9 3.09651 0.00001 0.00000 0.02110 0.02105 3.11757 D10 1.06879 -0.00015 0.00000 -0.01466 -0.01520 1.05360 D11 0.53724 0.00000 0.00000 0.00996 0.01008 0.54732 D12 -3.08718 0.00010 0.00000 -0.00222 -0.00168 -3.08886 D13 -1.05367 0.00012 0.00000 -0.00175 -0.00151 -1.05518 D14 -2.75950 -0.00015 0.00000 0.00103 0.00085 -2.75865 D15 -0.10074 -0.00005 0.00000 -0.01114 -0.01091 -0.11165 D16 1.93277 -0.00003 0.00000 -0.01068 -0.01074 1.92204 D17 -0.17896 -0.00045 0.00000 -0.12538 -0.12566 -0.30462 D18 -2.87655 -0.00058 0.00000 -0.14143 -0.14158 -3.01812 D19 1.78202 0.00022 0.00000 -0.09598 -0.09657 1.68545 D20 1.00646 0.00007 0.00000 0.04039 0.04033 1.04678 D21 -0.95243 0.00104 0.00000 0.05241 0.05256 -0.89987 D22 3.08668 0.00061 0.00000 0.05512 0.05509 -3.14141 D23 1.44588 0.00039 0.00000 0.00744 0.00818 1.45406 D24 3.11145 -0.00071 0.00000 0.01883 0.01889 3.13034 D25 1.15256 0.00027 0.00000 0.03085 0.03112 1.18368 D26 -1.09151 -0.00016 0.00000 0.03356 0.03365 -1.05786 D27 -2.73231 -0.00038 0.00000 -0.01412 -0.01326 -2.74557 D28 -1.26896 -0.00044 0.00000 0.01921 0.01965 -1.24931 D29 3.05534 0.00053 0.00000 0.03122 0.03188 3.08722 D30 0.81127 0.00010 0.00000 0.03393 0.03441 0.84568 D31 -0.82953 -0.00012 0.00000 -0.01374 -0.01250 -0.84203 D32 0.13150 0.00058 0.00000 0.01066 0.01034 0.14185 D33 2.83260 0.00071 0.00000 0.00010 0.00019 2.83279 D34 -1.84227 -0.00009 0.00000 -0.00085 -0.00057 -1.84284 D35 -1.08241 0.00039 0.00000 0.02766 0.02772 -1.05470 D36 3.11536 0.00025 0.00000 0.03802 0.03815 -3.12968 D37 0.86641 -0.00008 0.00000 0.03527 0.03575 0.90216 D38 -1.45632 0.00044 0.00000 0.00386 0.00382 -1.45249 D39 3.10820 0.00018 0.00000 0.02696 0.02689 3.13509 D40 1.02279 0.00004 0.00000 0.03732 0.03732 1.06011 D41 -1.22616 -0.00029 0.00000 0.03457 0.03492 -1.19124 D42 2.73430 0.00023 0.00000 0.00316 0.00299 2.73729 D43 1.19971 0.00016 0.00000 0.02895 0.02892 1.22863 D44 -0.88571 0.00001 0.00000 0.03932 0.03935 -0.84636 D45 -3.13465 -0.00032 0.00000 0.03656 0.03695 -3.09770 D46 0.82581 0.00020 0.00000 0.00515 0.00502 0.83083 D47 -1.17863 -0.00021 0.00000 -0.01514 -0.01527 -1.19390 D48 0.96785 0.00034 0.00000 -0.00587 -0.00614 0.96171 D49 3.03866 0.00005 0.00000 -0.00935 -0.00951 3.02915 D50 -0.92218 -0.00055 0.00000 0.10894 0.10815 -0.81403 D51 1.21821 0.00014 0.00000 0.12804 0.12714 1.34535 D52 -3.00057 0.00020 0.00000 0.12889 0.12829 -2.87228 D53 -2.98153 -0.00065 0.00000 0.00776 0.00717 -2.97436 D54 0.16592 -0.00008 0.00000 0.01457 0.01432 0.18024 D55 2.25017 -0.00057 0.00000 0.00060 0.00072 2.25089 D56 1.86724 -0.00058 0.00000 0.01523 0.01473 1.88197 D57 -2.79087 -0.00023 0.00000 0.02091 0.02048 -2.77039 D58 -0.10475 -0.00009 0.00000 -0.01106 -0.01091 -0.11565 D59 -1.26766 0.00007 0.00000 0.02296 0.02280 -1.24486 D60 0.35742 0.00042 0.00000 0.02865 0.02855 0.38597 D61 3.04354 0.00056 0.00000 -0.00332 -0.00283 3.04071 D62 -2.24411 -0.00035 0.00000 0.00601 0.00638 -2.23773 D63 2.99083 0.00038 0.00000 -0.01660 -0.01614 2.97469 D64 -0.15970 0.00003 0.00000 -0.01377 -0.01370 -0.17339 D65 -2.22780 -0.00005 0.00000 -0.01017 -0.01010 -2.23790 D66 -1.89418 0.00073 0.00000 0.03003 0.02982 -1.86435 D67 0.08842 0.00000 0.00000 0.00683 0.00690 0.09533 D68 2.76167 0.00025 0.00000 0.03879 0.03920 2.80087 D69 1.23716 0.00035 0.00000 0.03334 0.03267 1.26983 D70 -3.06342 -0.00038 0.00000 0.01014 0.00975 -3.05367 D71 -0.39017 -0.00014 0.00000 0.04209 0.04205 -0.34813 D72 2.18520 0.00044 0.00000 0.05450 0.05446 2.23967 D73 0.04658 0.00017 0.00000 -0.04563 -0.04589 0.00069 D74 -1.79821 0.00030 0.00000 -0.03007 -0.02969 -1.82790 D75 1.85613 0.00007 0.00000 -0.06861 -0.06848 1.78765 D76 -0.84649 0.00005 0.00000 -0.05389 -0.05346 -0.89996 D77 1.85478 -0.00007 0.00000 -0.01301 -0.01379 1.84099 D78 0.00999 0.00005 0.00000 0.00255 0.00240 0.01239 D79 -2.61886 -0.00017 0.00000 -0.03599 -0.03638 -2.65524 D80 0.96170 -0.00019 0.00000 -0.02127 -0.02136 0.94034 D81 -1.78296 0.00000 0.00000 -0.05198 -0.05229 -1.83526 D82 2.65543 0.00013 0.00000 -0.03641 -0.03610 2.61933 D83 0.02659 -0.00009 0.00000 -0.07496 -0.07489 -0.04830 D84 -2.67604 -0.00011 0.00000 -0.06024 -0.05987 -2.73590 D85 0.93961 -0.00003 0.00000 -0.03040 -0.03058 0.90903 D86 -0.90518 0.00010 0.00000 -0.01484 -0.01439 -0.91957 D87 2.74916 -0.00012 0.00000 -0.05338 -0.05317 2.69599 D88 0.04654 -0.00014 0.00000 -0.03867 -0.03815 0.00838 D89 3.11296 -0.00067 0.00000 -0.04092 -0.04084 3.07212 D90 -0.62965 0.00003 0.00000 -0.00943 -0.00947 -0.63912 D91 -1.69588 -0.00061 0.00000 -0.02211 -0.02180 -1.71769 D92 0.84469 0.00009 0.00000 0.00938 0.00956 0.85425 D93 1.78147 -0.00066 0.00000 -0.04026 -0.03978 1.74169 D94 -1.96115 0.00005 0.00000 -0.00877 -0.00841 -1.96956 D95 -3.00390 0.00019 0.00000 -0.06021 -0.05914 -3.06304 D96 0.63097 -0.00043 0.00000 0.01756 0.01706 0.64803 D97 -1.72256 0.00038 0.00000 -0.03461 -0.03462 -1.75718 D98 1.91231 -0.00024 0.00000 0.04316 0.04159 1.95390 D99 1.76828 0.00024 0.00000 -0.02402 -0.02358 1.74470 D100 -0.88003 -0.00039 0.00000 0.05375 0.05262 -0.82741 D101 -0.05376 -0.00015 0.00000 -0.08348 -0.08464 -0.13840 D102 -0.46767 0.00116 0.00000 -0.14026 -0.14037 -0.60805 D103 -0.01727 -0.00044 0.00000 -0.05923 -0.06007 -0.07733 D104 -2.19221 -0.00010 0.00000 -0.09013 -0.09084 -2.28305 D105 -2.60612 0.00122 0.00000 -0.14691 -0.14657 -2.75269 D106 -2.15571 -0.00039 0.00000 -0.06588 -0.06627 -2.22198 D107 1.97026 -0.00053 0.00000 -0.09826 -0.09905 1.87121 D108 1.55635 0.00079 0.00000 -0.15504 -0.15478 1.40156 D109 2.00675 -0.00082 0.00000 -0.07401 -0.07448 1.93228 D110 0.06373 0.00020 0.00000 -0.00064 -0.00056 0.06318 D111 0.48557 -0.00118 0.00000 -0.01928 -0.01938 0.46619 D112 0.00196 0.00010 0.00000 0.00289 0.00293 0.00489 D113 2.20641 0.00028 0.00000 0.00761 0.00765 2.21406 D114 2.62824 -0.00111 0.00000 -0.01103 -0.01118 2.61707 D115 2.14464 0.00018 0.00000 0.01114 0.01114 2.15577 D116 -1.95592 0.00058 0.00000 -0.00065 -0.00057 -1.95649 D117 -1.53409 -0.00080 0.00000 -0.01930 -0.01940 -1.55348 D118 -2.01770 0.00048 0.00000 0.00287 0.00292 -2.01478 Item Value Threshold Converged? Maximum Force 0.006313 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.183129 0.001800 NO RMS Displacement 0.037985 0.001200 NO Predicted change in Energy=-5.853643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687008 -0.706872 0.277482 2 1 0 -1.200556 -1.560484 -0.115535 3 6 0 0.691589 -0.708191 0.256391 4 1 0 1.192106 -1.559126 -0.159061 5 6 0 -1.414868 0.413144 0.633045 6 1 0 -0.992988 1.128924 1.304324 7 6 0 1.421760 0.421858 0.576027 8 1 0 1.040303 1.121705 1.288282 9 8 0 2.782604 0.524458 0.524442 10 8 0 -2.769015 0.506392 0.654377 11 6 0 1.138931 0.951412 -2.112059 12 6 0 -1.148347 0.976341 -2.104596 13 8 0 -0.012422 0.410358 -2.678236 14 8 0 -2.235951 0.783069 -2.554761 15 8 0 2.220917 0.740100 -2.562529 16 6 0 0.697546 1.742267 -0.934929 17 1 0 1.341524 2.506141 -0.559936 18 6 0 -0.691685 1.764601 -0.938751 19 1 0 -1.318098 2.526184 -0.532371 20 6 0 -3.598342 -0.455838 -0.052796 21 1 0 -3.229219 -0.617358 -1.051278 22 1 0 -3.649704 -1.381485 0.505318 23 1 0 -4.571942 0.000990 -0.101119 24 6 0 3.596709 -0.526004 -0.049556 25 1 0 3.561797 -1.408934 0.575283 26 1 0 3.295775 -0.760829 -1.055679 27 1 0 4.596690 -0.126320 -0.059327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070909 0.000000 3 C 1.378760 2.108304 0.000000 4 H 2.109022 2.393058 1.071078 0.000000 5 C 1.382260 2.121676 2.415869 3.363568 0.000000 6 H 2.125601 3.048279 2.703878 3.760551 1.068148 7 C 2.410408 3.359238 1.382869 2.125416 2.837215 8 H 2.710907 3.766469 2.129535 3.050361 2.638040 9 O 3.689901 4.541158 2.442052 2.708908 4.200352 10 O 2.439019 2.706438 3.689090 4.540762 1.357521 11 C 3.434220 3.971011 2.926424 3.181169 3.787772 12 C 2.953022 3.224061 3.434716 3.961240 2.807651 13 O 3.231028 3.444316 3.218513 3.417017 3.596032 14 O 3.555383 3.537528 4.323994 4.793415 3.312571 15 O 4.314560 4.794470 3.518907 3.481603 4.851549 16 C 3.063530 3.896455 2.724706 3.427209 2.947440 17 H 3.890973 4.816337 3.379458 4.087717 3.660811 18 C 2.754528 3.463066 3.075145 3.899199 2.195444 19 H 3.392166 4.109552 3.888723 4.809391 2.415056 20 C 2.940743 2.640750 4.308456 4.917004 2.448074 21 H 2.869922 2.424990 4.134125 4.607721 2.681557 22 H 3.047061 2.532949 4.400241 4.890407 2.869059 23 H 3.967004 3.715462 5.323112 5.971731 3.267413 24 C 4.299988 4.907978 2.926861 2.619437 5.144302 25 H 4.316703 4.814582 2.971670 2.485409 5.300047 26 H 4.200332 4.662650 2.916519 2.422112 5.140054 27 H 5.326157 5.972273 3.960816 3.695142 6.075297 6 7 8 9 10 6 H 0.000000 7 C 2.619422 0.000000 8 H 2.033367 1.068926 0.000000 9 O 3.902395 1.365680 1.993933 0.000000 10 O 1.991042 4.192360 3.910415 5.553168 0.000000 11 C 4.030914 2.754310 3.406031 3.136095 4.808664 12 C 3.415868 3.754816 4.040165 4.750622 3.234092 13 O 4.163969 3.556296 4.165034 4.252333 4.326007 14 O 4.069043 4.828163 5.061372 5.893578 3.264854 15 O 5.043107 3.254299 4.045766 3.145057 5.941593 16 C 2.871994 2.133296 2.333505 2.821398 4.008781 17 H 3.289702 2.375097 2.328799 2.679488 4.729702 18 C 2.350799 2.926459 2.893575 3.968573 2.904556 19 H 2.330554 3.628161 3.293841 4.683963 2.755556 20 C 3.337831 5.134900 5.079779 6.481563 1.453880 21 H 3.687695 5.035841 5.169787 6.318912 2.093767 22 H 3.741484 5.383010 5.373561 6.708768 2.088519 23 H 4.007047 6.046497 5.889290 7.399642 2.019098 24 C 5.063309 2.453609 3.322644 1.447657 6.487202 25 H 5.264816 2.816302 3.642861 2.085121 6.614673 26 H 5.247311 2.751934 3.758356 2.100497 6.427427 27 H 5.888946 3.283954 4.002688 2.013755 7.427201 11 12 13 14 15 11 C 0.000000 12 C 2.287426 0.000000 13 O 1.392448 1.392740 0.000000 14 O 3.407954 1.192848 2.257928 0.000000 15 O 1.190911 3.408439 2.260514 4.457082 0.000000 16 C 1.485230 2.315618 2.305897 3.485588 2.444194 17 H 2.206199 3.305407 3.273022 4.443718 2.811159 18 C 2.321440 1.479556 2.306769 2.441239 3.488483 19 H 3.318480 2.214208 3.284242 2.823290 4.453792 20 C 5.353753 3.501927 4.527919 3.106577 6.449248 21 H 4.760991 2.824781 3.748463 2.282156 5.816404 22 H 5.934990 4.315992 5.155147 4.006005 6.955358 23 H 6.128724 4.084879 5.253412 3.476904 7.262766 24 C 3.532330 5.384773 4.562079 6.481485 3.132229 25 H 4.320107 5.920874 5.164326 6.943769 4.032639 26 H 2.949523 4.885510 3.866334 5.935558 2.383003 27 H 4.163090 6.197132 5.328286 7.330700 3.558230 16 17 18 19 20 16 C 0.000000 17 H 1.067160 0.000000 18 C 1.389416 2.197117 0.000000 19 H 2.199863 2.659840 1.066558 0.000000 20 C 4.905556 5.782109 3.763498 3.784436 0.000000 21 H 4.582669 5.557819 3.482164 3.715306 1.076710 22 H 5.543530 6.415665 4.553358 4.667233 1.082106 23 H 5.612022 6.438585 4.343771 4.141266 1.076533 24 C 3.786038 3.813168 4.942455 5.805539 7.195394 25 H 4.518268 4.641783 5.518672 6.365958 7.250549 26 H 3.609829 3.839004 4.721367 5.689123 6.973352 27 H 4.411533 4.216227 5.684706 6.499559 8.201657 21 22 23 24 25 21 H 0.000000 22 H 1.784289 0.000000 23 H 1.757288 1.769046 0.000000 24 C 6.899644 7.317802 8.185795 0.000000 25 H 7.027816 7.211893 8.282700 1.082224 0.000000 26 H 6.526573 7.145740 7.961942 1.076099 1.775063 27 H 7.903793 8.360460 9.169612 1.076943 1.766022 26 27 26 H 0.000000 27 H 1.757185 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.686522 1.306642 -0.731510 2 1 0 1.191666 1.222359 -1.672027 3 6 0 -0.692169 1.293365 -0.728062 4 1 0 -1.201183 1.191571 -1.664946 5 6 0 1.424211 1.260270 0.436525 6 1 0 1.011795 1.652590 1.340372 7 6 0 -1.412632 1.216274 0.449782 8 1 0 -1.021562 1.648969 1.345573 9 8 0 -2.773104 1.139154 0.540616 10 8 0 2.779057 1.242870 0.519907 11 6 0 -1.145363 -1.494106 0.039126 12 6 0 1.142025 -1.505664 0.045528 13 8 0 -0.001618 -1.849677 -0.671034 14 8 0 2.225125 -1.869070 -0.297570 15 8 0 -2.231872 -1.842061 -0.302480 16 6 0 -0.690482 -0.654762 1.176885 17 1 0 -1.326766 -0.556592 2.027964 18 6 0 0.698804 -0.672074 1.184725 19 1 0 1.333059 -0.549236 2.033358 20 6 0 3.597030 0.898089 -0.631532 21 1 0 3.219800 0.014286 -1.117222 22 1 0 3.646268 1.735527 -1.315072 23 1 0 4.573240 0.694154 -0.226132 24 6 0 -3.598123 0.956818 -0.634888 25 1 0 -3.564583 1.842729 -1.255568 26 1 0 -3.305863 0.087570 -1.197898 27 1 0 -4.595506 0.817230 -0.253378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0260340 0.4952337 0.3867953 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.2337510338 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629846011 A.U. after 14 cycles Convg = 0.5268D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002311549 -0.001854975 -0.000227249 2 1 -0.000070888 -0.000185477 -0.000257960 3 6 -0.000122270 0.000044500 -0.000968596 4 1 -0.000090906 0.000148036 -0.000156172 5 6 0.005410184 0.000079256 0.001986592 6 1 -0.000889650 0.000102878 0.000913220 7 6 -0.000582745 0.000917368 0.001309274 8 1 -0.000345579 -0.000047487 0.000065141 9 8 0.000526100 0.000327713 -0.000726231 10 8 -0.002077624 0.000424859 -0.003068434 11 6 -0.004390310 0.001086114 0.004058870 12 6 0.002081488 0.001373565 0.002488668 13 8 0.000586671 0.001842700 0.001733900 14 8 -0.004503563 -0.000834654 -0.001929282 15 8 0.005002570 -0.001340559 -0.002195401 16 6 -0.000424356 0.001250345 -0.003156607 17 1 -0.000109207 -0.000030473 0.000298212 18 6 0.002933978 -0.002618027 -0.000962112 19 1 -0.000188533 0.000149584 -0.000951708 20 6 -0.000588666 0.000691941 0.000044307 21 1 -0.001366862 -0.000615840 0.001530983 22 1 0.000497714 0.000190115 -0.000605627 23 1 -0.000574783 -0.000754337 0.000435416 24 6 0.002397764 -0.000935195 0.000222514 25 1 -0.000126191 -0.000223181 0.000058913 26 1 -0.000852416 0.001195259 -0.000030936 27 1 0.000179631 -0.000384029 0.000090306 ------------------------------------------------------------------- Cartesian Forces: Max 0.005410184 RMS 0.001649889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004677598 RMS 0.000688102 Search for a saddle point. Step number 49 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05381 -0.00026 0.00127 0.00165 0.00279 Eigenvalues --- 0.00714 0.00883 0.01003 0.01389 0.01546 Eigenvalues --- 0.01693 0.01909 0.01987 0.02037 0.02191 Eigenvalues --- 0.02609 0.02632 0.03293 0.03577 0.03669 Eigenvalues --- 0.03771 0.04110 0.04338 0.04603 0.04691 Eigenvalues --- 0.04803 0.04955 0.05064 0.05247 0.05509 Eigenvalues --- 0.05776 0.06097 0.06998 0.08206 0.09046 Eigenvalues --- 0.09519 0.10592 0.10973 0.11275 0.11557 Eigenvalues --- 0.12262 0.12676 0.14149 0.14412 0.14779 Eigenvalues --- 0.15488 0.16382 0.16787 0.17471 0.17679 Eigenvalues --- 0.20738 0.24113 0.25663 0.30350 0.31726 Eigenvalues --- 0.33376 0.34151 0.36107 0.36347 0.39014 Eigenvalues --- 0.40039 0.40079 0.40178 0.40327 0.40572 Eigenvalues --- 0.40654 0.40775 0.40941 0.41186 0.41626 Eigenvalues --- 0.45046 0.50538 0.54268 0.67275 0.79109 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D18 1 -0.56013 -0.52094 0.16523 -0.15778 0.13603 D11 D82 D33 D8 R26 1 0.12996 -0.12623 -0.12394 -0.12292 -0.11631 RFO step: Lambda0=1.520276781D-05 Lambda=-1.23832155D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03830650 RMS(Int)= 0.00386052 Iteration 2 RMS(Cart)= 0.00302685 RMS(Int)= 0.00117619 Iteration 3 RMS(Cart)= 0.00001910 RMS(Int)= 0.00117602 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00117602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02372 0.00028 0.00000 0.00010 0.00010 2.02382 R2 2.60548 0.00084 0.00000 -0.00064 -0.00001 2.60547 R3 2.61209 0.00021 0.00000 0.00312 0.00331 2.61540 R4 2.02404 -0.00010 0.00000 -0.00007 -0.00007 2.02398 R5 2.61324 0.00143 0.00000 -0.00113 -0.00065 2.61259 R6 2.01851 0.00029 0.00000 0.00089 0.00089 2.01940 R7 2.56534 0.00245 0.00000 0.00423 0.00634 2.57168 R8 4.14879 0.00000 0.00000 -0.06811 -0.06718 4.08161 R9 2.01998 0.00014 0.00000 -0.00055 -0.00055 2.01942 R10 2.58076 0.00165 0.00000 -0.00514 -0.00510 2.57566 R11 4.03135 0.00015 0.00000 0.05813 0.05772 4.08906 R12 2.73567 0.00089 0.00000 0.00234 0.00260 2.73828 R13 2.74743 -0.00039 0.00000 -0.00651 -0.00463 2.74281 R14 2.63134 -0.00031 0.00000 0.00318 0.00313 2.63448 R15 2.25050 0.00468 0.00000 0.00048 0.00068 2.25118 R16 2.80668 -0.00246 0.00000 -0.00772 -0.00741 2.79927 R17 5.57379 0.00072 0.00000 -0.05537 -0.05557 5.51822 R18 2.63190 -0.00012 0.00000 -0.00338 -0.00354 2.62836 R19 2.25416 0.00413 0.00000 -0.00440 -0.00108 2.25308 R20 2.79596 -0.00176 0.00000 0.00447 0.00623 2.80219 R21 5.33806 0.00093 0.00000 0.17021 0.16861 5.50667 R22 4.31265 -0.00069 0.00000 0.07340 0.07553 4.38818 R23 4.50322 -0.00096 0.00000 -0.06591 -0.06604 4.43718 R24 2.01664 0.00002 0.00000 -0.00063 -0.00063 2.01601 R25 2.62562 -0.00013 0.00000 0.00110 0.00060 2.62622 R26 6.82159 0.00071 0.00000 -0.00466 -0.00487 6.81672 R27 2.01550 -0.00015 0.00000 0.00061 0.00061 2.01612 R28 6.58034 0.00160 0.00000 0.12836 0.12444 6.70478 R29 2.03469 -0.00107 0.00000 0.00095 0.00100 2.03568 R30 2.04488 -0.00050 0.00000 0.00057 0.00057 2.04545 R31 2.03435 0.00018 0.00000 0.00053 0.00053 2.03488 R32 2.04511 0.00022 0.00000 -0.00004 -0.00004 2.04506 R33 2.03353 0.00029 0.00000 -0.00031 -0.00028 2.03325 R34 2.03513 0.00002 0.00000 -0.00016 -0.00016 2.03497 A1 2.06361 0.00054 0.00000 0.00085 0.00055 2.06417 A2 2.08031 0.00069 0.00000 0.00081 0.00057 2.08089 A3 2.13084 -0.00127 0.00000 -0.00360 -0.00315 2.12768 A4 2.06456 -0.00017 0.00000 0.00105 0.00067 2.06522 A5 2.12191 0.00036 0.00000 -0.00113 -0.00035 2.12155 A6 2.08534 -0.00017 0.00000 0.00016 -0.00026 2.08508 A7 2.09054 0.00067 0.00000 -0.00203 -0.00244 2.08810 A8 2.19563 -0.00056 0.00000 0.00125 0.00042 2.19606 A9 1.71244 0.00020 0.00000 0.00487 0.00343 1.71587 A10 1.91567 -0.00011 0.00000 -0.00306 -0.00224 1.91343 A11 1.47799 0.00044 0.00000 0.02493 0.02556 1.50355 A12 1.87292 -0.00042 0.00000 -0.01865 -0.01671 1.85621 A13 2.09510 -0.00011 0.00000 0.00286 0.00286 2.09796 A14 2.18806 0.00001 0.00000 0.00251 0.00262 2.19067 A15 1.73436 -0.00031 0.00000 -0.00873 -0.00953 1.72483 A16 1.90877 0.00015 0.00000 0.00040 0.00044 1.90921 A17 1.51632 0.00025 0.00000 -0.01286 -0.01255 1.50377 A18 1.83903 0.00001 0.00000 0.00828 0.00833 1.84736 A19 2.11862 0.00031 0.00000 0.00128 0.00135 2.11997 A20 2.11286 0.00040 0.00000 0.00812 0.00441 2.11727 A21 2.12761 -0.00023 0.00000 -0.00384 -0.00411 2.12350 A22 1.85817 -0.00085 0.00000 -0.00111 -0.00091 1.85726 A23 2.12316 0.00039 0.00000 -0.01865 -0.01927 2.10389 A24 2.29732 0.00108 0.00000 0.00496 0.00502 2.30234 A25 2.12041 0.00035 0.00000 0.00232 0.00325 2.12366 A26 1.86431 -0.00171 0.00000 -0.00093 -0.00132 1.86299 A27 2.12366 0.00075 0.00000 0.05934 0.05999 2.18364 A28 2.29843 0.00136 0.00000 -0.00142 -0.00196 2.29648 A29 1.92731 0.00140 0.00000 0.00204 0.00221 1.92952 A30 1.70205 -0.00017 0.00000 -0.01580 -0.01629 1.68577 A31 1.56010 0.00016 0.00000 0.00063 0.00118 1.56128 A32 1.92979 -0.00028 0.00000 -0.01290 -0.01320 1.91659 A33 0.86342 0.00013 0.00000 0.00509 0.00477 0.86819 A34 2.07181 0.00006 0.00000 0.00818 0.00808 2.07989 A35 1.87918 0.00020 0.00000 0.00371 0.00370 1.88288 A36 2.20537 -0.00012 0.00000 0.00271 0.00247 2.20784 A37 1.64462 0.00000 0.00000 0.00709 0.00733 1.65195 A38 2.39018 0.00007 0.00000 -0.01251 -0.01266 2.37752 A39 1.70571 -0.00042 0.00000 0.00541 0.00401 1.70972 A40 1.89388 0.00021 0.00000 0.01093 0.01181 1.90569 A41 1.54410 0.00024 0.00000 0.00628 0.00639 1.55049 A42 0.87891 -0.00002 0.00000 0.00556 0.00467 0.88358 A43 1.87781 0.00099 0.00000 -0.00266 -0.00267 1.87514 A44 2.09368 -0.00057 0.00000 -0.00670 -0.00673 2.08695 A45 2.21139 -0.00051 0.00000 -0.00171 -0.00182 2.20957 A46 2.37132 0.00089 0.00000 0.04846 0.04888 2.42020 A47 1.64363 -0.00032 0.00000 -0.03940 -0.04007 1.60355 A48 1.93349 -0.00025 0.00000 0.01049 0.00605 1.93954 A49 1.92021 0.00006 0.00000 0.00185 0.00245 1.92266 A50 1.83057 0.00045 0.00000 -0.00446 -0.00220 1.82837 A51 1.94577 -0.00043 0.00000 -0.00752 -0.00542 1.94034 A52 1.90930 0.00038 0.00000 0.00317 0.00301 1.91231 A53 1.92114 -0.00015 0.00000 -0.00329 -0.00370 1.91744 A54 2.11029 -0.00029 0.00000 -0.05002 -0.05142 2.05886 A55 0.77327 0.00050 0.00000 -0.02144 -0.01945 0.75382 A56 2.30243 0.00031 0.00000 0.01589 0.00722 2.30965 A57 1.68831 0.00021 0.00000 -0.05108 -0.04942 1.63889 A58 1.92297 0.00021 0.00000 -0.00023 0.00018 1.92314 A59 1.95174 -0.00087 0.00000 -0.00642 -0.00686 1.94488 A60 1.83016 0.00053 0.00000 -0.00070 -0.00081 1.82935 A61 1.93132 0.00005 0.00000 0.00443 0.00410 1.93542 A62 1.91556 -0.00015 0.00000 0.00052 0.00046 1.91603 A63 1.90940 0.00024 0.00000 0.00222 0.00275 1.91215 A64 1.99619 0.00028 0.00000 0.02073 0.02019 2.01638 A65 0.73736 0.00052 0.00000 -0.00133 -0.00130 0.73606 A66 2.18941 0.00101 0.00000 0.03599 0.03568 2.22509 A67 1.58949 0.00076 0.00000 0.02120 0.02127 1.61076 D1 0.00828 -0.00021 0.00000 -0.00331 -0.00333 0.00495 D2 2.98739 -0.00011 0.00000 -0.00268 -0.00297 2.98442 D3 -2.99301 0.00001 0.00000 0.01268 0.01246 -2.98054 D4 -0.01390 0.00011 0.00000 0.01331 0.01283 -0.00108 D5 2.79225 -0.00023 0.00000 -0.00213 -0.00245 2.78981 D6 0.11757 -0.00021 0.00000 0.00915 0.00958 0.12715 D7 -1.94640 0.00048 0.00000 0.02927 0.02881 -1.91759 D8 -0.49094 -0.00046 0.00000 -0.01827 -0.01840 -0.50934 D9 3.11757 -0.00044 0.00000 -0.00698 -0.00637 3.11120 D10 1.05360 0.00025 0.00000 0.01314 0.01286 1.06645 D11 0.54732 -0.00030 0.00000 -0.01454 -0.01462 0.53270 D12 -3.08886 -0.00014 0.00000 0.00029 0.00091 -3.08795 D13 -1.05518 -0.00039 0.00000 0.00508 0.00512 -1.05006 D14 -2.75865 -0.00020 0.00000 -0.01383 -0.01417 -2.77282 D15 -0.11165 -0.00004 0.00000 0.00100 0.00136 -0.11029 D16 1.92204 -0.00029 0.00000 0.00579 0.00557 1.92761 D17 -0.30462 0.00081 0.00000 0.09725 0.09540 -0.20922 D18 -3.01812 0.00064 0.00000 0.10750 0.10656 -2.91156 D19 1.68545 0.00033 0.00000 0.08759 0.08506 1.77051 D20 1.04678 -0.00009 0.00000 -0.02946 -0.02939 1.01739 D21 -0.89987 -0.00106 0.00000 -0.03184 -0.03151 -0.93138 D22 -3.14141 -0.00065 0.00000 -0.03508 -0.03506 3.10671 D23 1.45406 -0.00004 0.00000 0.02228 0.02278 1.47684 D24 3.13034 0.00063 0.00000 -0.02887 -0.02882 3.10152 D25 1.18368 -0.00034 0.00000 -0.03125 -0.03093 1.15275 D26 -1.05786 0.00007 0.00000 -0.03449 -0.03449 -1.09234 D27 -2.74557 0.00068 0.00000 0.02287 0.02336 -2.72222 D28 -1.24931 0.00064 0.00000 -0.02483 -0.02402 -1.27333 D29 3.08722 -0.00033 0.00000 -0.02721 -0.02614 3.06108 D30 0.84568 0.00008 0.00000 -0.03045 -0.02969 0.81599 D31 -0.84203 0.00069 0.00000 0.02690 0.02815 -0.81388 D32 0.14185 -0.00036 0.00000 0.01860 0.01781 0.15965 D33 2.83279 -0.00027 0.00000 0.03263 0.03245 2.86525 D34 -1.84284 0.00005 0.00000 0.02161 0.02179 -1.82105 D35 -1.05470 0.00004 0.00000 -0.01710 -0.01688 -1.07157 D36 -3.12968 -0.00004 0.00000 -0.02449 -0.02426 3.12924 D37 0.90216 0.00009 0.00000 -0.02405 -0.02378 0.87838 D38 -1.45249 -0.00018 0.00000 -0.01621 -0.01612 -1.46861 D39 3.13509 0.00012 0.00000 -0.01767 -0.01769 3.11740 D40 1.06011 0.00004 0.00000 -0.02506 -0.02507 1.03503 D41 -1.19124 0.00018 0.00000 -0.02462 -0.02459 -1.21583 D42 2.73729 -0.00010 0.00000 -0.01678 -0.01693 2.72036 D43 1.22863 -0.00010 0.00000 -0.01490 -0.01497 1.21366 D44 -0.84636 -0.00018 0.00000 -0.02229 -0.02236 -0.86872 D45 -3.09770 -0.00005 0.00000 -0.02185 -0.02188 -3.11958 D46 0.83083 -0.00032 0.00000 -0.01401 -0.01421 0.81662 D47 -1.19390 0.00028 0.00000 0.03262 0.03202 -1.16188 D48 0.96171 -0.00012 0.00000 0.03362 0.03258 0.99429 D49 3.02915 0.00004 0.00000 0.03252 0.03184 3.06099 D50 -0.81403 -0.00017 0.00000 -0.15529 -0.15756 -0.97159 D51 1.34535 -0.00085 0.00000 -0.15632 -0.15855 1.18680 D52 -2.87228 -0.00075 0.00000 -0.16175 -0.16290 -3.03518 D53 -2.97436 0.00020 0.00000 -0.00428 -0.00437 -2.97873 D54 0.18024 -0.00017 0.00000 -0.00507 -0.00480 0.17543 D55 2.25089 0.00031 0.00000 0.01234 0.01244 2.26332 D56 1.88197 0.00008 0.00000 -0.01618 -0.01692 1.86505 D57 -2.77039 0.00017 0.00000 -0.02289 -0.02343 -2.79382 D58 -0.11565 0.00039 0.00000 0.00328 0.00300 -0.11265 D59 -1.24486 -0.00032 0.00000 -0.01697 -0.01731 -1.26216 D60 0.38597 -0.00022 0.00000 -0.02368 -0.02382 0.36215 D61 3.04071 -0.00001 0.00000 0.00248 0.00261 3.04332 D62 -2.23773 0.00050 0.00000 0.04764 0.04835 -2.18938 D63 2.97469 -0.00020 0.00000 0.00841 0.00870 2.98338 D64 -0.17339 0.00008 0.00000 0.00517 0.00509 -0.16830 D65 -2.23790 -0.00009 0.00000 -0.01603 -0.01547 -2.25337 D66 -1.86435 -0.00027 0.00000 -0.01631 -0.01678 -1.88114 D67 0.09533 0.00007 0.00000 -0.00303 -0.00311 0.09222 D68 2.80087 -0.00021 0.00000 -0.02570 -0.02542 2.77545 D69 1.26983 0.00004 0.00000 -0.01999 -0.02086 1.24897 D70 -3.05367 0.00038 0.00000 -0.00671 -0.00719 -3.06086 D71 -0.34813 0.00010 0.00000 -0.02938 -0.02949 -0.37762 D72 2.23967 -0.00071 0.00000 -0.12344 -0.12114 2.11853 D73 0.00069 -0.00001 0.00000 0.03162 0.03120 0.03189 D74 -1.82790 -0.00005 0.00000 0.02208 0.02287 -1.80503 D75 1.78765 0.00022 0.00000 0.04836 0.04882 1.83647 D76 -0.89996 0.00014 0.00000 0.03076 0.03158 -0.86838 D77 1.84099 -0.00024 0.00000 0.00957 0.00855 1.84954 D78 0.01239 -0.00028 0.00000 0.00003 0.00023 0.01262 D79 -2.65524 -0.00001 0.00000 0.02631 0.02617 -2.62907 D80 0.94034 -0.00009 0.00000 0.00870 0.00893 0.94927 D81 -1.83526 0.00007 0.00000 0.04031 0.03953 -1.79572 D82 2.61933 0.00003 0.00000 0.03077 0.03121 2.65054 D83 -0.04830 0.00031 0.00000 0.05706 0.05715 0.00886 D84 -2.73590 0.00023 0.00000 0.03945 0.03992 -2.69599 D85 0.90903 -0.00013 0.00000 0.03005 0.02897 0.93801 D86 -0.91957 -0.00018 0.00000 0.02051 0.02065 -0.89892 D87 2.69599 0.00010 0.00000 0.04679 0.04660 2.74258 D88 0.00838 0.00002 0.00000 0.02919 0.02936 0.03774 D89 3.07212 -0.00003 0.00000 0.00130 0.00105 3.07318 D90 -0.63912 -0.00018 0.00000 0.04176 0.04125 -0.59787 D91 -1.71769 0.00019 0.00000 -0.00326 -0.00300 -1.72068 D92 0.85425 0.00005 0.00000 0.03719 0.03720 0.89145 D93 1.74169 0.00038 0.00000 0.00430 0.00485 1.74654 D94 -1.96956 0.00024 0.00000 0.04475 0.04505 -1.92451 D95 -3.06304 0.00018 0.00000 0.08353 0.08432 -2.97872 D96 0.64803 0.00061 0.00000 -0.06534 -0.06637 0.58166 D97 -1.75718 -0.00047 0.00000 0.05560 0.05578 -1.70140 D98 1.95390 -0.00003 0.00000 -0.09328 -0.09492 1.85898 D99 1.74470 -0.00040 0.00000 0.04140 0.04217 1.78687 D100 -0.82741 0.00004 0.00000 -0.10747 -0.10852 -0.93594 D101 -0.13840 -0.00009 0.00000 0.16034 0.15664 0.01824 D102 -0.60805 -0.00086 0.00000 0.23888 0.24098 -0.36706 D103 -0.07733 0.00001 0.00000 0.09790 0.09629 0.01895 D104 -2.28305 0.00032 0.00000 0.15578 0.15301 -2.13004 D105 -2.75269 -0.00046 0.00000 0.23433 0.23735 -2.51534 D106 -2.22198 0.00041 0.00000 0.09334 0.09266 -2.12932 D107 1.87121 0.00053 0.00000 0.16274 0.15920 2.03041 D108 1.40156 -0.00024 0.00000 0.24128 0.24354 1.64510 D109 1.93228 0.00063 0.00000 0.10030 0.09884 2.03112 D110 0.06318 -0.00014 0.00000 -0.04655 -0.04666 0.01651 D111 0.46619 0.00076 0.00000 -0.04427 -0.04468 0.42151 D112 0.00489 0.00001 0.00000 -0.02488 -0.02494 -0.02004 D113 2.21406 -0.00045 0.00000 -0.04821 -0.04837 2.16569 D114 2.61707 0.00046 0.00000 -0.04594 -0.04638 2.57069 D115 2.15577 -0.00030 0.00000 -0.02654 -0.02664 2.12914 D116 -1.95649 -0.00044 0.00000 -0.04330 -0.04335 -1.99984 D117 -1.55348 0.00047 0.00000 -0.04102 -0.04136 -1.59485 D118 -2.01478 -0.00029 0.00000 -0.02163 -0.02162 -2.03640 Item Value Threshold Converged? Maximum Force 0.004678 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.267050 0.001800 NO RMS Displacement 0.039080 0.001200 NO Predicted change in Energy=-9.503705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695920 -0.693552 0.251601 2 1 0 -1.214840 -1.535226 -0.159816 3 6 0 0.682727 -0.709437 0.244976 4 1 0 1.179182 -1.560336 -0.175305 5 6 0 -1.412777 0.437849 0.600208 6 1 0 -0.992307 1.138558 1.288799 7 6 0 1.420823 0.408628 0.586319 8 1 0 1.035702 1.112001 1.292666 9 8 0 2.780191 0.501197 0.550714 10 8 0 -2.768816 0.552461 0.602063 11 6 0 1.168971 0.977451 -2.101597 12 6 0 -1.119728 0.946100 -2.121342 13 8 0 0.035134 0.408221 -2.679455 14 8 0 -2.198577 0.720483 -2.575995 15 8 0 2.259099 0.784160 -2.541355 16 6 0 0.696282 1.762810 -0.937960 17 1 0 1.321788 2.529710 -0.539553 18 6 0 -0.693339 1.754405 -0.953572 19 1 0 -1.338322 2.516109 -0.576687 20 6 0 -3.611671 -0.453756 -0.017431 21 1 0 -3.342375 -0.603942 -1.049597 22 1 0 -3.557399 -1.380259 0.539570 23 1 0 -4.608295 -0.050091 0.040197 24 6 0 3.593648 -0.537869 -0.047891 25 1 0 3.520941 -1.449212 0.531181 26 1 0 3.317509 -0.711692 -1.073172 27 1 0 4.600474 -0.158266 -0.005111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070961 0.000000 3 C 1.378753 2.108682 0.000000 4 H 2.109399 2.394203 1.071042 0.000000 5 C 1.384009 2.123639 2.415283 3.363393 0.000000 6 H 2.126088 3.049119 2.703773 3.760716 1.068618 7 C 2.409862 3.358869 1.382523 2.124918 2.833784 8 H 2.709677 3.765959 2.130700 3.052361 2.632305 9 O 3.687850 4.540060 2.440997 2.709290 4.193738 10 O 2.443823 2.711778 3.692295 4.544765 1.360875 11 C 3.436220 3.970720 2.930603 3.186074 3.775757 12 C 2.915292 3.164428 3.404277 3.918451 2.784067 13 O 3.215498 3.418772 3.197003 3.384498 3.585179 14 O 3.500396 3.448751 4.278371 4.730190 3.284148 15 O 4.326242 4.808277 3.532623 3.501582 4.844793 16 C 3.063820 3.890365 2.740717 3.443564 2.927389 17 H 3.884133 4.806494 3.393518 4.108709 3.626676 18 C 2.728542 3.423986 3.066038 3.885812 2.159893 19 H 3.376487 4.074597 3.894087 4.807944 2.389516 20 C 2.937939 2.633372 4.309997 4.919523 2.451851 21 H 2.950402 2.487048 4.229479 4.703568 2.744182 22 H 2.956782 2.449641 4.302958 4.793607 2.812223 23 H 3.970569 3.709605 5.335877 5.985162 3.280707 24 C 4.302828 4.912108 2.930644 2.625133 5.141629 25 H 4.293146 4.786700 2.946972 2.448532 5.282740 26 H 4.226460 4.696234 2.946116 2.469576 5.147548 27 H 5.329560 5.978112 3.964225 3.701352 6.072969 6 7 8 9 10 6 H 0.000000 7 C 2.617149 0.000000 8 H 2.028186 1.068633 0.000000 9 O 3.896503 1.362981 1.991687 0.000000 10 O 1.992762 4.192136 3.906965 5.549481 0.000000 11 C 4.023911 2.758964 3.399542 3.139682 4.795473 12 C 3.417943 3.751626 4.040897 4.748388 3.208018 13 O 4.163659 3.547592 4.156222 4.240044 4.318715 14 O 4.070198 4.816382 5.057706 5.883241 3.233181 15 O 5.036598 3.259767 4.037809 3.148412 5.934197 16 C 2.863473 2.163838 2.348287 2.854907 3.980391 17 H 3.260861 2.403412 2.334261 2.725892 4.684639 18 C 2.344541 2.941438 2.906518 3.987332 2.858719 19 H 2.344656 3.661549 3.331965 4.721552 2.700310 20 C 3.332082 5.141421 5.076024 6.487728 1.451431 21 H 3.745294 5.137079 5.253401 6.424029 2.096240 22 H 3.672258 5.290085 5.279687 6.610979 2.088343 23 H 4.005904 6.071156 5.896935 7.426592 2.015551 24 C 5.062423 2.453416 3.325996 1.449033 6.487851 25 H 5.257371 2.804480 3.649121 2.086429 6.600967 26 H 5.251366 2.757978 3.758947 2.096858 6.438000 27 H 5.885163 3.283495 4.000675 2.014265 7.428339 11 12 13 14 15 11 C 0.000000 12 C 2.288999 0.000000 13 O 1.394105 1.390866 0.000000 14 O 3.410493 1.192278 2.257803 0.000000 15 O 1.191271 3.408681 2.259740 4.458265 0.000000 16 C 1.481309 2.316312 2.303222 3.485658 2.443570 17 H 2.207452 3.312231 3.276487 4.451221 2.816506 18 C 2.321598 1.482853 2.306849 2.442743 3.489888 19 H 3.313508 2.213294 3.278902 2.821620 4.449832 20 C 5.408016 3.549058 4.596581 3.149908 6.509114 21 H 4.894870 2.914006 3.884389 2.322126 5.960595 22 H 5.905348 4.293558 5.144616 3.995781 6.928814 23 H 6.246594 4.223121 5.400740 3.639367 7.383867 24 C 3.520365 5.358850 4.525841 6.443961 3.121882 25 H 4.283921 5.857406 5.090098 6.861123 4.002584 26 H 2.920117 4.851392 3.822086 5.893794 2.348057 27 H 4.178555 6.198287 5.321217 7.321798 3.578091 16 17 18 19 20 16 C 0.000000 17 H 1.066828 0.000000 18 C 1.389734 2.198464 0.000000 19 H 2.199452 2.660404 1.066882 0.000000 20 C 4.931429 5.789015 3.777432 3.781664 0.000000 21 H 4.682385 5.642193 3.548016 3.738260 1.077238 22 H 5.491428 6.344985 4.500937 4.620824 1.082406 23 H 5.690513 6.492871 4.423875 4.202220 1.076814 24 C 3.805270 3.848782 4.945001 5.825010 7.205874 25 H 4.522628 4.670607 5.497982 6.368955 7.222608 26 H 3.607254 3.843740 4.709866 5.686999 7.013890 27 H 4.450107 4.273245 5.708094 6.538216 8.217468 21 22 23 24 25 21 H 0.000000 22 H 1.781672 0.000000 23 H 1.759817 1.767231 0.000000 24 C 7.008296 7.224417 8.216907 0.000000 25 H 7.093550 7.078681 8.263359 1.082200 0.000000 26 H 6.660798 7.093115 8.030920 1.075950 1.777433 27 H 8.023617 8.266851 9.209516 1.076859 1.766223 26 27 26 H 0.000000 27 H 1.758702 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.708508 1.279078 -0.727581 2 1 0 1.219785 1.171288 -1.662425 3 6 0 -0.670196 1.288321 -0.734624 4 1 0 -1.174364 1.182754 -1.673667 5 6 0 1.433642 1.221088 0.449831 6 1 0 1.022787 1.636600 1.344534 7 6 0 -1.400065 1.238676 0.438491 8 1 0 -1.005194 1.664088 1.335752 9 8 0 -2.759282 1.183972 0.523669 10 8 0 2.790136 1.174277 0.548396 11 6 0 -1.170954 -1.485589 0.067310 12 6 0 1.117296 -1.510444 0.014302 13 8 0 -0.045144 -1.846350 -0.671561 14 8 0 2.190809 -1.870496 -0.359142 15 8 0 -2.266017 -1.826559 -0.254721 16 6 0 -0.683856 -0.657851 1.195080 17 1 0 -1.302169 -0.536351 2.055921 18 6 0 0.705505 -0.679934 1.171684 19 1 0 1.357388 -0.586287 2.011039 20 6 0 3.622642 0.923590 -0.613819 21 1 0 3.342992 0.004276 -1.100746 22 1 0 3.569481 1.760418 -1.298287 23 1 0 4.621552 0.834607 -0.221661 24 6 0 -3.582949 0.976189 -0.650255 25 1 0 -3.508863 1.827759 -1.313953 26 1 0 -3.317234 0.067307 -1.161135 27 1 0 -4.587627 0.896050 -0.271011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0293787 0.4944489 0.3871596 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.6381240493 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630520189 A.U. after 12 cycles Convg = 0.9290D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002526799 -0.001324531 -0.000081604 2 1 0.000038659 -0.000180062 -0.000173619 3 6 0.000209832 0.000258514 -0.000671562 4 1 -0.000105915 0.000143259 -0.000156080 5 6 0.004691713 -0.000087380 0.000991301 6 1 -0.000698752 0.000325391 0.000398388 7 6 -0.000829124 0.000686302 0.001046417 8 1 -0.000331381 -0.000059986 -0.000010456 9 8 0.000664444 0.000474881 -0.000680561 10 8 -0.001777921 -0.000038152 -0.001521358 11 6 -0.004855374 0.000953123 0.003451733 12 6 0.002343495 0.001408395 0.002737783 13 8 0.000156903 0.001413097 0.001382058 14 8 -0.004666306 -0.001132572 -0.002091627 15 8 0.005246568 -0.000871923 -0.002081177 16 6 -0.000664386 0.000423415 -0.002030888 17 1 -0.000062934 0.000045151 -0.000053759 18 6 0.003094004 -0.001676094 -0.001426560 19 1 -0.000116736 -0.000049652 -0.000355263 20 6 -0.001099135 0.000065311 -0.000423455 21 1 0.000214633 0.000368159 0.001431437 22 1 -0.000015724 0.000021395 -0.000446779 23 1 -0.000319254 -0.000537486 0.000279876 24 6 0.001704201 -0.000657904 0.000174474 25 1 0.000044265 -0.000199237 -0.000047996 26 1 -0.000515159 0.000598355 0.000320549 27 1 0.000176184 -0.000369770 0.000038729 ------------------------------------------------------------------- Cartesian Forces: Max 0.005246568 RMS 0.001510538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004719802 RMS 0.000629553 Search for a saddle point. Step number 50 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 44 45 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05411 -0.00141 0.00126 0.00138 0.00237 Eigenvalues --- 0.00725 0.00870 0.01001 0.01369 0.01558 Eigenvalues --- 0.01700 0.01918 0.01985 0.02028 0.02199 Eigenvalues --- 0.02606 0.02620 0.03288 0.03563 0.03676 Eigenvalues --- 0.03755 0.04135 0.04346 0.04599 0.04706 Eigenvalues --- 0.04796 0.04935 0.05059 0.05233 0.05545 Eigenvalues --- 0.05785 0.06055 0.07002 0.08236 0.09102 Eigenvalues --- 0.09489 0.10540 0.10861 0.11285 0.11535 Eigenvalues --- 0.12242 0.12649 0.14171 0.14378 0.14730 Eigenvalues --- 0.15453 0.16279 0.16681 0.17476 0.17645 Eigenvalues --- 0.20756 0.23989 0.25735 0.30404 0.31740 Eigenvalues --- 0.33481 0.34101 0.36207 0.36437 0.38999 Eigenvalues --- 0.40038 0.40078 0.40178 0.40326 0.40572 Eigenvalues --- 0.40655 0.40775 0.40940 0.41187 0.41624 Eigenvalues --- 0.45053 0.50536 0.54233 0.67458 0.78994 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D18 1 0.56088 0.51844 -0.16705 0.16050 -0.14152 D11 D33 D8 D82 D79 1 -0.13090 0.12588 0.12422 0.12402 -0.11389 RFO step: Lambda0=1.797513842D-05 Lambda=-1.64461057D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.965 Iteration 1 RMS(Cart)= 0.04631524 RMS(Int)= 0.00324364 Iteration 2 RMS(Cart)= 0.00293898 RMS(Int)= 0.00143031 Iteration 3 RMS(Cart)= 0.00001463 RMS(Int)= 0.00143026 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02382 0.00019 0.00000 -0.00107 -0.00107 2.02275 R2 2.60547 0.00090 0.00000 0.00218 0.00290 2.60837 R3 2.61540 -0.00022 0.00000 -0.00129 -0.00066 2.61474 R4 2.02398 -0.00010 0.00000 -0.00093 -0.00093 2.02305 R5 2.61259 0.00100 0.00000 0.01082 0.01093 2.62352 R6 2.01940 0.00020 0.00000 -0.00083 -0.00083 2.01857 R7 2.57168 0.00223 0.00000 0.01529 0.01562 2.58730 R8 4.08161 0.00009 0.00000 0.02782 0.02791 4.10952 R9 2.01942 0.00007 0.00000 0.00053 0.00053 2.01995 R10 2.57566 0.00157 0.00000 0.01802 0.01913 2.59479 R11 4.08906 -0.00019 0.00000 -0.09479 -0.09403 3.99503 R12 2.73828 0.00075 0.00000 0.00994 0.01176 2.75004 R13 2.74281 -0.00002 0.00000 0.01043 0.01160 2.75441 R14 2.63448 -0.00026 0.00000 -0.00957 -0.00901 2.62547 R15 2.25118 0.00472 0.00000 0.01534 0.01986 2.27104 R16 2.79927 -0.00200 0.00000 -0.01021 -0.00846 2.79081 R17 5.51822 0.00090 0.00000 0.02739 0.02552 5.54374 R18 2.62836 -0.00027 0.00000 0.00484 0.00541 2.63376 R19 2.25308 0.00423 0.00000 0.01495 0.01684 2.26992 R20 2.80219 -0.00153 0.00000 -0.02167 -0.02085 2.78133 R21 5.50667 0.00055 0.00000 -0.10110 -0.10147 5.40520 R22 4.38818 -0.00086 0.00000 -0.12135 -0.12072 4.26746 R23 4.43718 -0.00080 0.00000 -0.05014 -0.04734 4.38984 R24 2.01601 -0.00002 0.00000 0.00063 0.00063 2.01664 R25 2.62622 -0.00050 0.00000 0.00108 -0.00033 2.62589 R26 6.81672 0.00066 0.00000 -0.06691 -0.07130 6.74542 R27 2.01612 -0.00009 0.00000 -0.00016 -0.00016 2.01596 R28 6.70478 0.00123 0.00000 -0.03421 -0.03642 6.66836 R29 2.03568 -0.00096 0.00000 -0.00897 -0.00858 2.02711 R30 2.04545 -0.00025 0.00000 -0.00108 -0.00108 2.04437 R31 2.03488 0.00011 0.00000 0.00008 0.00008 2.03496 R32 2.04506 0.00014 0.00000 0.00003 0.00003 2.04510 R33 2.03325 0.00009 0.00000 -0.00166 -0.00130 2.03195 R34 2.03497 0.00004 0.00000 0.00031 0.00031 2.03527 A1 2.06417 0.00043 0.00000 0.00541 0.00487 2.06904 A2 2.08089 0.00072 0.00000 0.01556 0.01525 2.09613 A3 2.12768 -0.00117 0.00000 -0.02131 -0.02061 2.10707 A4 2.06522 -0.00019 0.00000 0.00086 0.00064 2.06586 A5 2.12155 0.00035 0.00000 -0.00298 -0.00285 2.11870 A6 2.08508 -0.00014 0.00000 0.00166 0.00160 2.08667 A7 2.08810 0.00058 0.00000 0.01837 0.01833 2.10643 A8 2.19606 -0.00057 0.00000 -0.00554 -0.00554 2.19052 A9 1.71587 0.00021 0.00000 -0.00427 -0.00426 1.71161 A10 1.91343 -0.00006 0.00000 -0.01543 -0.01476 1.89867 A11 1.50355 0.00011 0.00000 -0.01364 -0.01356 1.48999 A12 1.85621 -0.00009 0.00000 0.02428 0.02307 1.87928 A13 2.09796 -0.00011 0.00000 -0.00864 -0.00907 2.08890 A14 2.19067 0.00004 0.00000 -0.00260 -0.00241 2.18826 A15 1.72483 -0.00022 0.00000 0.00000 -0.00044 1.72439 A16 1.90921 0.00012 0.00000 -0.00259 -0.00234 1.90687 A17 1.50377 0.00017 0.00000 0.02816 0.02844 1.53221 A18 1.84736 -0.00004 0.00000 0.00550 0.00458 1.85194 A19 2.11997 0.00021 0.00000 0.00430 0.00446 2.12443 A20 2.11727 0.00020 0.00000 0.00095 0.00009 2.11736 A21 2.12350 -0.00006 0.00000 0.00578 0.00737 2.13087 A22 1.85726 -0.00066 0.00000 -0.00104 -0.00153 1.85573 A23 2.10389 0.00039 0.00000 0.09157 0.09095 2.19485 A24 2.30234 0.00073 0.00000 -0.00469 -0.00580 2.29654 A25 2.12366 -0.00004 0.00000 0.00115 0.00146 2.12512 A26 1.86299 -0.00131 0.00000 -0.01466 -0.01452 1.84847 A27 2.18364 0.00053 0.00000 -0.01185 -0.01253 2.17112 A28 2.29648 0.00135 0.00000 0.01356 0.01309 2.30957 A29 1.92952 0.00100 0.00000 0.00793 0.00768 1.93720 A30 1.68577 -0.00007 0.00000 0.02086 0.01942 1.70519 A31 1.56128 0.00013 0.00000 0.01577 0.01663 1.57791 A32 1.91659 -0.00020 0.00000 -0.00205 -0.00214 1.91445 A33 0.86819 0.00013 0.00000 0.02035 0.02068 0.88887 A34 2.07989 0.00005 0.00000 -0.00367 -0.00456 2.07533 A35 1.88288 0.00014 0.00000 -0.00853 -0.00810 1.87478 A36 2.20784 -0.00012 0.00000 -0.00473 -0.00467 2.20317 A37 1.65195 -0.00004 0.00000 -0.04995 -0.05037 1.60158 A38 2.37752 0.00014 0.00000 0.06281 0.06261 2.44014 A39 1.70972 -0.00043 0.00000 -0.02073 -0.02132 1.68840 A40 1.90569 0.00021 0.00000 -0.00328 -0.00350 1.90219 A41 1.55049 0.00015 0.00000 0.00391 0.00451 1.55499 A42 0.88358 -0.00008 0.00000 0.01311 0.01205 0.89563 A43 1.87514 0.00085 0.00000 0.01482 0.01485 1.88999 A44 2.08695 -0.00043 0.00000 -0.00506 -0.00542 2.08153 A45 2.20957 -0.00045 0.00000 -0.00143 -0.00120 2.20837 A46 2.42020 0.00069 0.00000 0.01070 0.00983 2.43003 A47 1.60355 -0.00023 0.00000 -0.00561 -0.00525 1.59831 A48 1.93954 -0.00045 0.00000 -0.02169 -0.02446 1.91508 A49 1.92266 0.00025 0.00000 0.00668 0.00831 1.93097 A50 1.82837 0.00041 0.00000 0.00686 0.00711 1.83548 A51 1.94034 -0.00026 0.00000 0.00226 0.00155 1.94189 A52 1.91231 0.00029 0.00000 0.01197 0.01397 1.92628 A53 1.91744 -0.00019 0.00000 -0.00577 -0.00607 1.91137 A54 2.05886 0.00014 0.00000 0.03791 0.03569 2.09455 A55 0.75382 0.00062 0.00000 0.00455 0.00531 0.75913 A56 2.30965 0.00091 0.00000 0.07890 0.07698 2.38663 A57 1.63889 0.00054 0.00000 0.04219 0.04245 1.68135 A58 1.92314 0.00022 0.00000 0.00730 0.00916 1.93230 A59 1.94488 -0.00064 0.00000 -0.01789 -0.02143 1.92345 A60 1.82935 0.00046 0.00000 0.00583 0.00631 1.83566 A61 1.93542 0.00001 0.00000 0.00290 0.00271 1.93813 A62 1.91603 -0.00015 0.00000 -0.00460 -0.00495 1.91108 A63 1.91215 0.00012 0.00000 0.00661 0.00846 1.92061 A64 2.01638 0.00014 0.00000 0.02196 0.02064 2.03702 A65 0.73606 0.00056 0.00000 0.00998 0.01197 0.74803 A66 2.22509 0.00080 0.00000 0.08738 0.08276 2.30784 A67 1.61076 0.00054 0.00000 0.00960 0.01198 1.62274 D1 0.00495 -0.00011 0.00000 -0.00520 -0.00530 -0.00035 D2 2.98442 -0.00001 0.00000 -0.00830 -0.00941 2.97501 D3 -2.98054 0.00000 0.00000 -0.00413 -0.00318 -2.98372 D4 -0.00108 0.00010 0.00000 -0.00723 -0.00729 -0.00837 D5 2.78981 -0.00011 0.00000 0.01117 0.01140 2.80121 D6 0.12715 -0.00001 0.00000 0.02154 0.01998 0.14713 D7 -1.91759 0.00023 0.00000 -0.00435 -0.00426 -1.92185 D8 -0.50934 -0.00025 0.00000 0.00916 0.00829 -0.50105 D9 3.11120 -0.00015 0.00000 0.01954 0.01687 3.12806 D10 1.06645 0.00008 0.00000 -0.00636 -0.00738 1.05908 D11 0.53270 -0.00029 0.00000 0.00000 0.00073 0.53343 D12 -3.08795 -0.00012 0.00000 -0.03747 -0.03509 -3.12304 D13 -1.05006 -0.00034 0.00000 -0.03150 -0.03064 -1.08070 D14 -2.77282 -0.00019 0.00000 -0.00321 -0.00352 -2.77634 D15 -0.11029 -0.00002 0.00000 -0.04068 -0.03934 -0.14963 D16 1.92761 -0.00024 0.00000 -0.03471 -0.03489 1.89272 D17 -0.20922 0.00029 0.00000 -0.05145 -0.05044 -0.25966 D18 -2.91156 0.00022 0.00000 -0.04956 -0.05018 -2.96174 D19 1.77051 0.00015 0.00000 -0.03868 -0.03878 1.73174 D20 1.01739 -0.00005 0.00000 0.03007 0.03024 1.04763 D21 -0.93138 -0.00086 0.00000 0.02367 0.02401 -0.90737 D22 3.10671 -0.00048 0.00000 0.02437 0.02427 3.13099 D23 1.47684 -0.00008 0.00000 0.03576 0.03544 1.51228 D24 3.10152 0.00055 0.00000 0.04685 0.04710 -3.13457 D25 1.15275 -0.00026 0.00000 0.04045 0.04087 1.19362 D26 -1.09234 0.00012 0.00000 0.04115 0.04113 -1.05121 D27 -2.72222 0.00053 0.00000 0.05254 0.05230 -2.66992 D28 -1.27333 0.00053 0.00000 0.02761 0.02822 -1.24511 D29 3.06108 -0.00028 0.00000 0.02121 0.02199 3.08307 D30 0.81599 0.00009 0.00000 0.02191 0.02225 0.83824 D31 -0.81388 0.00050 0.00000 0.03330 0.03342 -0.78047 D32 0.15965 -0.00034 0.00000 0.00889 0.00842 0.16807 D33 2.86525 -0.00023 0.00000 -0.02664 -0.02589 2.83936 D34 -1.82105 -0.00002 0.00000 0.00555 0.00640 -1.81465 D35 -1.07157 0.00004 0.00000 0.05863 0.05807 -1.01350 D36 3.12924 -0.00002 0.00000 0.05920 0.05896 -3.09498 D37 0.87838 0.00011 0.00000 0.05778 0.05706 0.93544 D38 -1.46861 -0.00021 0.00000 -0.02210 -0.02169 -1.49031 D39 3.11740 0.00013 0.00000 0.06341 0.06304 -3.10274 D40 1.03503 0.00006 0.00000 0.06398 0.06394 1.09897 D41 -1.21583 0.00020 0.00000 0.06257 0.06203 -1.15380 D42 2.72036 -0.00012 0.00000 -0.01732 -0.01672 2.70364 D43 1.21366 -0.00004 0.00000 0.05816 0.05718 1.27084 D44 -0.86872 -0.00011 0.00000 0.05873 0.05807 -0.81064 D45 -3.11958 0.00003 0.00000 0.05731 0.05617 -3.06341 D46 0.81662 -0.00029 0.00000 -0.02257 -0.02258 0.79403 D47 -1.16188 0.00024 0.00000 0.05858 0.05745 -1.10443 D48 0.99429 -0.00004 0.00000 0.05498 0.05239 1.04669 D49 3.06099 0.00005 0.00000 0.05711 0.05512 3.11610 D50 -0.97159 -0.00001 0.00000 -0.06641 -0.06318 -1.03478 D51 1.18680 -0.00048 0.00000 -0.07394 -0.07237 1.11443 D52 -3.03518 -0.00036 0.00000 -0.07359 -0.07134 -3.10653 D53 -2.97873 0.00021 0.00000 0.00895 0.00819 -2.97054 D54 0.17543 -0.00012 0.00000 0.00513 0.00490 0.18034 D55 2.26332 0.00025 0.00000 0.01335 0.01199 2.27532 D56 1.86505 0.00006 0.00000 0.01035 0.00992 1.87497 D57 -2.79382 0.00017 0.00000 0.03981 0.03936 -2.75446 D58 -0.11265 0.00027 0.00000 0.00646 0.00667 -0.10598 D59 -1.26216 -0.00031 0.00000 0.00586 0.00605 -1.25611 D60 0.36215 -0.00020 0.00000 0.03532 0.03549 0.39764 D61 3.04332 -0.00010 0.00000 0.00198 0.00280 3.04612 D62 -2.18938 0.00043 0.00000 0.12733 0.12636 -2.06301 D63 2.98338 -0.00019 0.00000 -0.01747 -0.01709 2.96630 D64 -0.16830 0.00006 0.00000 -0.01235 -0.01233 -0.18063 D65 -2.25337 -0.00009 0.00000 -0.03450 -0.03336 -2.28674 D66 -1.88114 -0.00025 0.00000 0.02332 0.02419 -1.85694 D67 0.09222 0.00004 0.00000 0.01569 0.01587 0.10809 D68 2.77545 -0.00010 0.00000 0.03159 0.03201 2.80746 D69 1.24897 0.00002 0.00000 0.02901 0.02954 1.27851 D70 -3.06086 0.00032 0.00000 0.02138 0.02122 -3.03964 D71 -0.37762 0.00017 0.00000 0.03728 0.03735 -0.34027 D72 2.11853 -0.00053 0.00000 -0.11961 -0.12098 1.99755 D73 0.03189 -0.00011 0.00000 -0.05140 -0.05109 -0.01921 D74 -1.80503 -0.00009 0.00000 -0.03302 -0.03188 -1.83691 D75 1.83647 0.00002 0.00000 -0.04964 -0.04859 1.78788 D76 -0.86838 0.00009 0.00000 -0.06339 -0.06158 -0.92996 D77 1.84954 -0.00021 0.00000 -0.03227 -0.03347 1.81607 D78 0.01262 -0.00019 0.00000 -0.01389 -0.01425 -0.00163 D79 -2.62907 -0.00008 0.00000 -0.03050 -0.03096 -2.66003 D80 0.94927 -0.00001 0.00000 -0.04426 -0.04395 0.90532 D81 -1.79572 -0.00004 0.00000 -0.06852 -0.06932 -1.86504 D82 2.65054 -0.00002 0.00000 -0.05013 -0.05011 2.60044 D83 0.00886 0.00010 0.00000 -0.06675 -0.06682 -0.05796 D84 -2.69599 0.00016 0.00000 -0.08051 -0.07981 -2.77579 D85 0.93801 -0.00018 0.00000 -0.04584 -0.04720 0.89080 D86 -0.89892 -0.00016 0.00000 -0.02746 -0.02799 -0.92690 D87 2.74258 -0.00004 0.00000 -0.04408 -0.04470 2.69788 D88 0.03774 0.00002 0.00000 -0.05783 -0.05769 -0.01995 D89 3.07318 0.00010 0.00000 -0.12004 -0.11750 2.95568 D90 -0.59787 -0.00018 0.00000 0.04623 0.04498 -0.55290 D91 -1.72068 0.00033 0.00000 -0.05341 -0.05187 -1.77255 D92 0.89145 0.00005 0.00000 0.11286 0.11061 1.00207 D93 1.74654 0.00047 0.00000 -0.07132 -0.06898 1.67755 D94 -1.92451 0.00019 0.00000 0.09495 0.09349 -1.83102 D95 -2.97872 0.00009 0.00000 0.01132 0.01053 -2.96819 D96 0.58166 0.00038 0.00000 -0.08455 -0.08318 0.49848 D97 -1.70140 -0.00045 0.00000 0.01096 0.00943 -1.69197 D98 1.85898 -0.00016 0.00000 -0.08491 -0.08428 1.77470 D99 1.78687 -0.00028 0.00000 0.00063 -0.00038 1.78649 D100 -0.93594 0.00001 0.00000 -0.09524 -0.09409 -1.03002 D101 0.01824 0.00000 0.00000 0.11599 0.11535 0.13359 D102 -0.36706 -0.00078 0.00000 0.12280 0.12547 -0.24159 D103 0.01895 0.00009 0.00000 0.06645 0.06602 0.08498 D104 -2.13004 0.00018 0.00000 0.12126 0.12087 -2.00917 D105 -2.51534 -0.00059 0.00000 0.12807 0.13099 -2.38435 D106 -2.12932 0.00028 0.00000 0.07172 0.07154 -2.05778 D107 2.03041 0.00041 0.00000 0.11897 0.11799 2.14840 D108 1.64510 -0.00037 0.00000 0.12578 0.12811 1.77321 D109 2.03112 0.00050 0.00000 0.06943 0.06866 2.09978 D110 0.01651 -0.00017 0.00000 -0.10757 -0.10518 -0.08867 D111 0.42151 0.00076 0.00000 -0.14505 -0.15120 0.27030 D112 -0.02004 -0.00005 0.00000 -0.04763 -0.04553 -0.06557 D113 2.16569 -0.00034 0.00000 -0.10881 -0.10665 2.05904 D114 2.57069 0.00059 0.00000 -0.14629 -0.15267 2.41801 D115 2.12914 -0.00022 0.00000 -0.04887 -0.04700 2.08214 D116 -1.99984 -0.00044 0.00000 -0.10829 -0.10544 -2.10528 D117 -1.59485 0.00049 0.00000 -0.14578 -0.15146 -1.74631 D118 -2.03640 -0.00032 0.00000 -0.04836 -0.04579 -2.08218 Item Value Threshold Converged? Maximum Force 0.004720 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.231927 0.001800 NO RMS Displacement 0.046443 0.001200 NO Predicted change in Energy=-9.638700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695766 -0.708835 0.234367 2 1 0 -1.208343 -1.550361 -0.183770 3 6 0 0.684465 -0.704580 0.222406 4 1 0 1.191980 -1.544681 -0.205070 5 6 0 -1.403075 0.422465 0.600963 6 1 0 -0.985306 1.128925 1.284625 7 6 0 1.407148 0.429963 0.565836 8 1 0 1.004350 1.119099 1.276764 9 8 0 2.776481 0.531590 0.562316 10 8 0 -2.767481 0.531627 0.633017 11 6 0 1.138056 0.909546 -2.114580 12 6 0 -1.154565 0.970993 -2.097902 13 8 0 -0.024626 0.380598 -2.661059 14 8 0 -2.253302 0.790610 -2.548564 15 8 0 2.223771 0.672779 -2.572225 16 6 0 0.718954 1.725029 -0.956833 17 1 0 1.368948 2.495277 -0.606033 18 6 0 -0.670226 1.757093 -0.951730 19 1 0 -1.286069 2.531597 -0.553060 20 6 0 -3.621623 -0.449277 -0.024837 21 1 0 -3.395537 -0.481212 -1.072954 22 1 0 -3.505203 -1.423239 0.431468 23 1 0 -4.627161 -0.096872 0.131105 24 6 0 3.619411 -0.507866 -0.009331 25 1 0 3.503303 -1.436640 0.533892 26 1 0 3.391548 -0.639223 -1.051931 27 1 0 4.627972 -0.147901 0.105572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070393 0.000000 3 C 1.380290 2.112593 0.000000 4 H 2.110765 2.400424 1.070549 0.000000 5 C 1.383661 2.132082 2.402365 3.354647 0.000000 6 H 2.136407 3.063414 2.697812 3.756053 1.068181 7 C 2.414329 3.365173 1.388309 2.130684 2.810452 8 H 2.705241 3.762339 2.130681 3.053975 2.595707 9 O 3.701717 4.557411 2.453606 2.722210 4.181159 10 O 2.447380 2.726303 3.689545 4.548711 1.369141 11 C 3.391107 3.909572 2.876221 3.110042 3.750835 12 C 2.910636 3.166074 3.401971 3.926538 2.765233 13 O 3.165562 3.356598 3.161454 3.349434 3.541562 14 O 3.524054 3.487741 4.306314 4.776559 3.282976 15 O 4.278962 4.735660 3.475132 3.403696 4.825535 16 C 3.056809 3.878180 2.700887 3.388200 2.937074 17 H 3.903287 4.815384 3.375487 4.063662 3.665719 18 C 2.736472 3.437817 3.045261 3.863550 2.174662 19 H 3.386576 4.099366 3.867453 4.783081 2.407051 20 C 2.948762 2.657361 4.320730 4.939956 2.464451 21 H 3.008266 2.591823 4.286522 4.788476 2.754730 22 H 2.905539 2.381227 4.255996 4.741672 2.802552 23 H 3.980078 3.728283 5.347057 6.005960 3.299274 24 C 4.326723 4.942108 2.950644 2.646832 5.144252 25 H 4.272189 4.767345 2.928956 2.428982 5.247220 26 H 4.285505 4.768949 2.992742 2.524902 5.181472 27 H 5.354758 6.009425 3.984318 3.722034 6.078179 6 7 8 9 10 6 H 0.000000 7 C 2.594040 0.000000 8 H 1.989695 1.068913 0.000000 9 O 3.876801 1.373104 1.999014 0.000000 10 O 1.989348 4.176407 3.871206 5.544413 0.000000 11 C 4.013899 2.736245 3.400442 3.161180 4.790128 12 C 3.390440 3.735048 4.008893 4.766861 3.201947 13 O 4.129325 3.530618 4.136500 4.273072 4.289172 14 O 4.051618 4.819589 5.035209 5.919745 3.233251 15 O 5.038010 3.251655 4.062131 3.186027 5.933473 16 C 2.878190 2.114077 2.331857 2.822327 4.013360 17 H 3.314215 2.374922 2.360449 2.683702 4.743544 18 C 2.344175 2.894782 2.859620 3.959039 2.900287 19 H 2.331316 3.594747 3.254139 4.663519 2.757034 20 C 3.339997 5.139115 5.055056 6.499430 1.457569 21 H 3.736300 5.155741 5.238433 6.464804 2.081019 22 H 3.686638 5.252010 5.245386 6.580125 2.099133 23 H 4.012018 6.072844 5.874098 7.442770 2.026163 24 C 5.055376 2.470718 3.337604 1.455258 6.502733 25 H 5.224303 2.806973 3.650813 2.098334 6.573175 26 H 5.267134 2.774558 3.770044 2.086840 6.491809 27 H 5.876168 3.304463 4.013430 2.024436 7.445313 11 12 13 14 15 11 C 0.000000 12 C 2.293504 0.000000 13 O 1.389336 1.393726 0.000000 14 O 3.421081 1.201190 2.268868 0.000000 15 O 1.201780 3.424480 2.269042 4.478686 0.000000 16 C 1.476833 2.319630 2.294514 3.498721 2.445648 17 H 2.200811 3.304124 3.261450 4.449720 2.813918 18 C 2.310939 1.471817 2.287650 2.447467 3.489550 19 H 3.308440 2.199845 3.265225 2.819328 4.455469 20 C 5.372892 3.521526 4.536160 3.127110 6.474321 21 H 4.855168 2.860311 3.824635 2.258242 5.929261 22 H 5.786544 4.201853 4.993192 3.917777 6.799751 23 H 6.268468 4.262363 5.404395 3.688286 7.405108 24 C 3.549401 5.416640 4.593477 6.528590 3.148040 25 H 4.255983 5.866752 5.094738 6.899325 3.966714 26 H 2.933622 4.934977 3.911467 6.012376 2.323004 27 H 4.269284 6.288478 5.438771 7.434862 3.691111 16 17 18 19 20 16 C 0.000000 17 H 1.067162 0.000000 18 C 1.389559 2.196055 0.000000 19 H 2.198568 2.655794 1.066798 0.000000 20 C 4.943362 5.823572 3.799729 3.823538 0.000000 21 H 4.670120 5.637183 3.528743 3.714454 1.072700 22 H 5.448162 6.339442 4.479380 4.640537 1.081836 23 H 5.751858 6.573883 4.501894 4.305790 1.076853 24 C 3.781035 3.799934 4.941572 5.796352 7.241287 25 H 4.468894 4.616803 5.461259 6.313989 7.214682 26 H 3.569522 3.756970 4.717031 5.673012 7.090527 27 H 4.462846 4.256055 5.728682 6.526054 8.256129 21 22 23 24 25 21 H 0.000000 22 H 1.778406 0.000000 23 H 1.764759 1.763025 0.000000 24 C 7.095174 7.196689 8.258001 0.000000 25 H 7.147643 7.009267 8.249949 1.082218 0.000000 26 H 6.788957 7.097910 8.123633 1.075263 1.778538 27 H 8.116448 8.239007 9.255309 1.077021 1.763289 26 27 26 H 0.000000 27 H 1.763507 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.685500 1.261155 -0.759788 2 1 0 1.189429 1.140069 -1.696342 3 6 0 -0.694649 1.246453 -0.746615 4 1 0 -1.210767 1.114589 -1.675221 5 6 0 1.404038 1.241065 0.422505 6 1 0 0.994093 1.657302 1.316766 7 6 0 -1.406045 1.201322 0.444722 8 1 0 -0.995577 1.650169 1.323714 9 8 0 -2.774366 1.162962 0.552613 10 8 0 2.769463 1.237873 0.523265 11 6 0 -1.137000 -1.489005 0.024256 12 6 0 1.156122 -1.489877 0.066127 13 8 0 0.019727 -1.832139 -0.664582 14 8 0 2.252348 -1.855813 -0.261342 15 8 0 -2.225669 -1.846392 -0.338167 16 6 0 -0.708283 -0.658667 1.167836 17 1 0 -1.350408 -0.578286 2.016394 18 6 0 0.681144 -0.662246 1.186693 19 1 0 1.304919 -0.536138 2.042881 20 6 0 3.613225 0.935902 -0.626251 21 1 0 3.385071 -0.045222 -0.995068 22 1 0 3.488423 1.683895 -1.397809 23 1 0 4.622295 0.970264 -0.251807 24 6 0 -3.628003 0.959083 -0.608212 25 1 0 -3.519716 1.774920 -1.310977 26 1 0 -3.403155 0.016160 -1.073539 27 1 0 -4.632938 0.949249 -0.220935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0361575 0.4928051 0.3867062 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.7184714653 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630094520 A.U. after 14 cycles Convg = 0.8059D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007184840 0.000437742 0.000016753 2 1 -0.000550035 0.000212682 0.000273099 3 6 -0.002951636 -0.001806930 0.000189137 4 1 0.000468610 -0.000215124 0.000151354 5 6 -0.007805380 0.002858018 -0.000065525 6 1 0.000338364 -0.001559177 0.001026149 7 6 0.003922763 0.000485039 -0.001551288 8 1 0.000832707 -0.000117736 0.000552626 9 8 -0.002112218 -0.001523904 0.000406371 10 8 0.003009766 -0.001405769 -0.001745558 11 6 0.011612068 -0.001839654 -0.006032397 12 6 -0.006645974 -0.000670654 -0.004583710 13 8 0.000101502 -0.002280005 -0.003264963 14 8 0.010386597 0.000933843 0.003592362 15 8 -0.012328163 0.001332073 0.004032477 16 6 0.002610448 -0.000432641 0.002446145 17 1 -0.000143819 0.000189092 0.000497013 18 6 -0.007197631 0.001373887 0.004284691 19 1 0.000526379 0.000971886 -0.000771968 20 6 0.002163264 0.001490158 0.001795800 21 1 -0.001284393 -0.001137982 -0.001510048 22 1 0.000418070 0.000136721 0.000513601 23 1 0.000340311 0.000747282 -0.000031837 24 6 -0.002655793 0.001293898 -0.000414813 25 1 -0.000697317 0.000270984 0.000434641 26 1 0.000856219 -0.000530083 -0.000275472 27 1 -0.000399548 0.000786352 0.000035359 ------------------------------------------------------------------- Cartesian Forces: Max 0.012328163 RMS 0.003220793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010507745 RMS 0.001299170 Search for a saddle point. Step number 51 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 32 34 40 46 47 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05554 -0.00611 0.00058 0.00153 0.00254 Eigenvalues --- 0.00740 0.00869 0.01001 0.01285 0.01539 Eigenvalues --- 0.01705 0.01951 0.01968 0.02038 0.02156 Eigenvalues --- 0.02589 0.02607 0.03283 0.03534 0.03700 Eigenvalues --- 0.03748 0.04148 0.04412 0.04594 0.04731 Eigenvalues --- 0.04782 0.04907 0.05047 0.05235 0.05516 Eigenvalues --- 0.05743 0.05995 0.07001 0.08203 0.08782 Eigenvalues --- 0.09467 0.10445 0.10742 0.11285 0.11542 Eigenvalues --- 0.12245 0.12638 0.14150 0.14285 0.14624 Eigenvalues --- 0.15437 0.16186 0.16631 0.17427 0.17594 Eigenvalues --- 0.20736 0.23806 0.25814 0.30565 0.31813 Eigenvalues --- 0.33486 0.34252 0.36346 0.36565 0.38968 Eigenvalues --- 0.40039 0.40072 0.40177 0.40326 0.40572 Eigenvalues --- 0.40655 0.40775 0.40938 0.41194 0.41605 Eigenvalues --- 0.45043 0.50432 0.54202 0.67471 0.78833 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D11 1 -0.53776 -0.53228 0.16676 -0.15833 0.13388 D82 D33 R26 D8 D84 1 -0.13314 -0.13252 -0.12774 -0.11859 -0.11783 RFO step: Lambda0=1.602277243D-04 Lambda=-6.11855419D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.03362272 RMS(Int)= 0.00113675 Iteration 2 RMS(Cart)= 0.00108486 RMS(Int)= 0.00050317 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00050317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02275 -0.00001 0.00000 0.00156 0.00156 2.02430 R2 2.60837 -0.00284 0.00000 -0.00469 -0.00465 2.60372 R3 2.61474 0.00252 0.00000 0.00115 0.00111 2.61585 R4 2.02305 0.00033 0.00000 0.00166 0.00166 2.02470 R5 2.62352 0.00020 0.00000 0.00212 0.00219 2.62572 R6 2.01857 -0.00024 0.00000 -0.00104 -0.00104 2.01753 R7 2.58730 -0.00406 0.00000 -0.03072 -0.03018 2.55712 R8 4.10952 -0.00009 0.00000 0.17066 0.17098 4.28049 R9 2.01995 -0.00002 0.00000 0.00100 0.00100 2.02096 R10 2.59479 -0.00399 0.00000 -0.01231 -0.01236 2.58243 R11 3.99503 0.00072 0.00000 -0.01542 -0.01562 3.97940 R12 2.75004 -0.00203 0.00000 -0.01808 -0.01834 2.73170 R13 2.75441 -0.00164 0.00000 -0.01079 -0.01004 2.74437 R14 2.62547 0.00060 0.00000 -0.00242 -0.00230 2.62317 R15 2.27104 -0.01051 0.00000 -0.01175 -0.01167 2.25936 R16 2.79081 0.00334 0.00000 0.02511 0.02539 2.81621 R17 5.54374 -0.00219 0.00000 0.07285 0.07292 5.61666 R18 2.63376 0.00116 0.00000 0.01227 0.01217 2.64594 R19 2.26992 -0.00856 0.00000 -0.01326 -0.01256 2.25736 R20 2.78133 0.00227 0.00000 0.00832 0.00828 2.78962 R21 5.40520 -0.00101 0.00000 -0.10363 -0.10396 5.30125 R22 4.26746 0.00218 0.00000 -0.01019 -0.00881 4.25865 R23 4.38984 0.00217 0.00000 0.07256 0.07282 4.46266 R24 2.01664 0.00021 0.00000 0.00149 0.00149 2.01814 R25 2.62589 0.00223 0.00000 0.00133 0.00127 2.62716 R26 6.74542 -0.00159 0.00000 0.00623 0.00607 6.75148 R27 2.01596 0.00011 0.00000 -0.00090 -0.00090 2.01505 R28 6.66836 -0.00226 0.00000 -0.06658 -0.06814 6.60022 R29 2.02711 0.00108 0.00000 0.00795 0.00823 2.03533 R30 2.04437 0.00014 0.00000 0.00117 0.00117 2.04555 R31 2.03496 -0.00008 0.00000 -0.00036 -0.00036 2.03459 R32 2.04510 0.00006 0.00000 0.00038 0.00038 2.04547 R33 2.03195 -0.00037 0.00000 0.00152 0.00125 2.03321 R34 2.03527 -0.00011 0.00000 0.00061 0.00061 2.03588 A1 2.06904 -0.00051 0.00000 -0.00467 -0.00480 2.06425 A2 2.09613 -0.00168 0.00000 -0.01815 -0.01832 2.07781 A3 2.10707 0.00219 0.00000 0.02482 0.02503 2.13210 A4 2.06586 0.00050 0.00000 -0.00144 -0.00170 2.06416 A5 2.11870 -0.00044 0.00000 0.00208 0.00235 2.12106 A6 2.08667 -0.00010 0.00000 -0.00403 -0.00427 2.08240 A7 2.10643 -0.00094 0.00000 -0.00785 -0.00816 2.09828 A8 2.19052 0.00069 0.00000 0.00828 0.00769 2.19821 A9 1.71161 -0.00057 0.00000 -0.02221 -0.02275 1.68886 A10 1.89867 0.00016 0.00000 0.00848 0.00892 1.90759 A11 1.48999 0.00089 0.00000 -0.01091 -0.01094 1.47905 A12 1.87928 -0.00016 0.00000 0.01248 0.01359 1.89287 A13 2.08890 0.00028 0.00000 -0.00507 -0.00504 2.08386 A14 2.18826 -0.00021 0.00000 0.00159 0.00160 2.18985 A15 1.72439 0.00011 0.00000 0.00030 -0.00005 1.72434 A16 1.90687 -0.00027 0.00000 -0.00275 -0.00286 1.90401 A17 1.53221 0.00000 0.00000 0.02136 0.02145 1.55366 A18 1.85194 0.00035 0.00000 -0.00689 -0.00661 1.84533 A19 2.12443 -0.00033 0.00000 -0.00985 -0.00992 2.11451 A20 2.11736 0.00062 0.00000 -0.00619 -0.00790 2.10946 A21 2.13087 -0.00050 0.00000 0.00104 0.00085 2.13171 A22 1.85573 0.00099 0.00000 0.00297 0.00300 1.85873 A23 2.19485 -0.00083 0.00000 0.04037 0.04003 2.23487 A24 2.29654 -0.00050 0.00000 -0.00402 -0.00387 2.29267 A25 2.12512 -0.00042 0.00000 -0.00973 -0.00897 2.11615 A26 1.84847 0.00207 0.00000 0.01113 0.01093 1.85940 A27 2.17112 -0.00090 0.00000 -0.06431 -0.06401 2.10711 A28 2.30957 -0.00165 0.00000 -0.00140 -0.00196 2.30762 A29 1.93720 -0.00137 0.00000 -0.00905 -0.00900 1.92820 A30 1.70519 -0.00016 0.00000 0.02663 0.02606 1.73125 A31 1.57791 -0.00016 0.00000 -0.02179 -0.02146 1.55645 A32 1.91445 0.00047 0.00000 0.03246 0.03207 1.94652 A33 0.88887 -0.00058 0.00000 0.00270 0.00242 0.89129 A34 2.07533 -0.00007 0.00000 -0.01831 -0.01805 2.05728 A35 1.87478 -0.00023 0.00000 -0.00025 -0.00069 1.87410 A36 2.20317 0.00021 0.00000 -0.00048 -0.00083 2.20234 A37 1.60158 0.00038 0.00000 -0.03811 -0.03805 1.56353 A38 2.44014 -0.00057 0.00000 0.04481 0.04486 2.48499 A39 1.68840 0.00068 0.00000 -0.00063 -0.00177 1.68663 A40 1.90219 -0.00045 0.00000 -0.03205 -0.03187 1.87032 A41 1.55499 0.00019 0.00000 0.00226 0.00248 1.55747 A42 0.89563 0.00009 0.00000 -0.00515 -0.00570 0.88993 A43 1.88999 -0.00148 0.00000 -0.00611 -0.00575 1.88424 A44 2.08153 0.00050 0.00000 0.01457 0.01436 2.09589 A45 2.20837 0.00084 0.00000 0.00710 0.00655 2.21492 A46 2.43003 -0.00122 0.00000 -0.06438 -0.06396 2.36608 A47 1.59831 0.00045 0.00000 0.04592 0.04530 1.64360 A48 1.91508 0.00075 0.00000 0.01154 0.01117 1.92625 A49 1.93097 -0.00067 0.00000 -0.00598 -0.00634 1.92463 A50 1.83548 -0.00053 0.00000 -0.00352 -0.00292 1.83256 A51 1.94189 0.00030 0.00000 0.00025 0.00090 1.94279 A52 1.92628 -0.00018 0.00000 -0.00392 -0.00441 1.92187 A53 1.91137 0.00029 0.00000 0.00138 0.00133 1.91270 A54 2.09455 -0.00050 0.00000 0.05361 0.05347 2.14802 A55 0.75913 -0.00123 0.00000 0.01054 0.01085 0.76998 A56 2.38663 -0.00195 0.00000 0.02668 0.02344 2.41008 A57 1.68135 -0.00115 0.00000 0.04623 0.04671 1.72806 A58 1.93230 -0.00067 0.00000 -0.00297 -0.00279 1.92951 A59 1.92345 0.00106 0.00000 0.01779 0.01728 1.94074 A60 1.83566 -0.00088 0.00000 -0.00233 -0.00220 1.83346 A61 1.93813 0.00009 0.00000 -0.00739 -0.00728 1.93085 A62 1.91108 0.00038 0.00000 -0.00266 -0.00274 1.90834 A63 1.92061 -0.00002 0.00000 -0.00222 -0.00216 1.91845 A64 2.03702 -0.00015 0.00000 -0.01815 -0.01817 2.01885 A65 0.74803 -0.00122 0.00000 0.00291 0.00289 0.75092 A66 2.30784 -0.00164 0.00000 -0.00723 -0.00791 2.29993 A67 1.62274 -0.00087 0.00000 -0.02472 -0.02446 1.59827 D1 -0.00035 0.00002 0.00000 0.00256 0.00270 0.00235 D2 2.97501 -0.00028 0.00000 -0.02122 -0.02111 2.95390 D3 -2.98372 0.00016 0.00000 -0.01004 -0.01008 -2.99381 D4 -0.00837 -0.00015 0.00000 -0.03382 -0.03389 -0.04226 D5 2.80121 -0.00052 0.00000 0.01471 0.01460 2.81581 D6 0.14713 -0.00028 0.00000 -0.01069 -0.01022 0.13691 D7 -1.92185 0.00006 0.00000 -0.01228 -0.01241 -1.93426 D8 -0.50105 -0.00054 0.00000 0.02880 0.02874 -0.47231 D9 3.12806 -0.00031 0.00000 0.00340 0.00392 3.13198 D10 1.05908 0.00003 0.00000 0.00181 0.00173 1.06081 D11 0.53343 0.00069 0.00000 0.02437 0.02434 0.55777 D12 -3.12304 0.00012 0.00000 0.00833 0.00837 -3.11467 D13 -1.08070 0.00058 0.00000 0.00022 0.00034 -1.08036 D14 -2.77634 0.00044 0.00000 0.00057 0.00054 -2.77580 D15 -0.14963 -0.00013 0.00000 -0.01547 -0.01543 -0.16506 D16 1.89272 0.00032 0.00000 -0.02358 -0.02346 1.86925 D17 -0.25966 0.00046 0.00000 -0.06386 -0.06435 -0.32401 D18 -2.96174 0.00096 0.00000 -0.08283 -0.08288 -3.04462 D19 1.73174 -0.00002 0.00000 -0.07786 -0.07848 1.65326 D20 1.04763 0.00009 0.00000 0.03428 0.03432 1.08195 D21 -0.90737 0.00153 0.00000 0.04975 0.04938 -0.85799 D22 3.13099 0.00065 0.00000 0.04922 0.04902 -3.10318 D23 1.51228 0.00023 0.00000 -0.00812 -0.00767 1.50460 D24 -3.13457 -0.00076 0.00000 0.02532 0.02555 -3.10902 D25 1.19362 0.00069 0.00000 0.04079 0.04061 1.23423 D26 -1.05121 -0.00019 0.00000 0.04026 0.04025 -1.01096 D27 -2.66992 -0.00061 0.00000 -0.01708 -0.01644 -2.68636 D28 -1.24511 -0.00032 0.00000 0.03110 0.03172 -1.21339 D29 3.08307 0.00112 0.00000 0.04658 0.04679 3.12986 D30 0.83824 0.00024 0.00000 0.04605 0.04643 0.88467 D31 -0.78047 -0.00017 0.00000 -0.01130 -0.01027 -0.79074 D32 0.16807 0.00021 0.00000 -0.01999 -0.02004 0.14804 D33 2.83936 -0.00017 0.00000 -0.03539 -0.03535 2.80401 D34 -1.81465 -0.00012 0.00000 -0.01519 -0.01501 -1.82966 D35 -1.01350 -0.00005 0.00000 0.01096 0.01095 -1.00255 D36 -3.09498 0.00006 0.00000 0.03073 0.03084 -3.06414 D37 0.93544 -0.00024 0.00000 0.03171 0.03245 0.96789 D38 -1.49031 0.00069 0.00000 -0.00073 -0.00079 -1.49110 D39 -3.10274 -0.00034 0.00000 0.01275 0.01258 -3.09016 D40 1.09897 -0.00023 0.00000 0.03252 0.03246 1.13143 D41 -1.15380 -0.00053 0.00000 0.03349 0.03408 -1.11972 D42 2.70364 0.00041 0.00000 0.00106 0.00083 2.70448 D43 1.27084 -0.00008 0.00000 0.00979 0.00975 1.28059 D44 -0.81064 0.00003 0.00000 0.02956 0.02964 -0.78101 D45 -3.06341 -0.00027 0.00000 0.03053 0.03125 -3.03216 D46 0.79403 0.00067 0.00000 -0.00190 -0.00199 0.79204 D47 -1.10443 -0.00042 0.00000 0.04000 0.04007 -1.06436 D48 1.04669 -0.00004 0.00000 0.04089 0.04090 1.08758 D49 3.11610 -0.00002 0.00000 0.04601 0.04597 -3.12111 D50 -1.03478 -0.00010 0.00000 0.08143 0.08017 -0.95461 D51 1.11443 0.00033 0.00000 0.08561 0.08464 1.19907 D52 -3.10653 0.00003 0.00000 0.08218 0.08135 -3.02517 D53 -2.97054 -0.00057 0.00000 0.00944 0.00898 -2.96155 D54 0.18034 0.00006 0.00000 0.01108 0.01103 0.19136 D55 2.27532 -0.00060 0.00000 -0.00429 -0.00409 2.27123 D56 1.87497 0.00011 0.00000 0.02676 0.02639 1.90136 D57 -2.75446 -0.00017 0.00000 0.01329 0.01264 -2.74182 D58 -0.10598 -0.00027 0.00000 -0.01909 -0.01922 -0.12520 D59 -1.25611 0.00082 0.00000 0.02858 0.02866 -1.22746 D60 0.39764 0.00053 0.00000 0.01512 0.01491 0.41255 D61 3.04612 0.00044 0.00000 -0.01727 -0.01696 3.02916 D62 -2.06301 -0.00088 0.00000 0.02030 0.02073 -2.04228 D63 2.96630 0.00054 0.00000 -0.00222 -0.00171 2.96459 D64 -0.18063 -0.00007 0.00000 -0.00136 -0.00122 -0.18186 D65 -2.28674 0.00038 0.00000 0.02033 0.02027 -2.26646 D66 -1.85694 0.00055 0.00000 0.02601 0.02580 -1.83114 D67 0.10809 -0.00005 0.00000 -0.01068 -0.01088 0.09721 D68 2.80746 -0.00012 0.00000 0.02164 0.02186 2.82932 D69 1.27851 -0.00014 0.00000 0.02696 0.02634 1.30485 D70 -3.03964 -0.00074 0.00000 -0.00973 -0.01034 -3.04998 D71 -0.34027 -0.00082 0.00000 0.02260 0.02239 -0.31788 D72 1.99755 0.00106 0.00000 0.04660 0.04742 2.04497 D73 -0.01921 0.00023 0.00000 -0.04317 -0.04343 -0.06264 D74 -1.83691 0.00029 0.00000 -0.02607 -0.02578 -1.86269 D75 1.78788 0.00055 0.00000 -0.06341 -0.06357 1.72431 D76 -0.92996 0.00006 0.00000 -0.02635 -0.02700 -0.95696 D77 1.81607 0.00014 0.00000 0.00085 0.00035 1.81643 D78 -0.00163 0.00020 0.00000 0.01795 0.01801 0.01638 D79 -2.66003 0.00047 0.00000 -0.01939 -0.01978 -2.67981 D80 0.90532 -0.00003 0.00000 0.01766 0.01678 0.92210 D81 -1.86504 -0.00009 0.00000 -0.04108 -0.04120 -1.90624 D82 2.60044 -0.00002 0.00000 -0.02398 -0.02354 2.57689 D83 -0.05796 0.00024 0.00000 -0.06132 -0.06133 -0.11929 D84 -2.77579 -0.00026 0.00000 -0.02426 -0.02477 -2.80056 D85 0.89080 0.00014 0.00000 -0.02008 -0.01968 0.87112 D86 -0.92690 0.00020 0.00000 -0.00298 -0.00202 -0.92893 D87 2.69788 0.00046 0.00000 -0.04032 -0.03981 2.65807 D88 -0.01995 -0.00004 0.00000 -0.00326 -0.00325 -0.02320 D89 2.95568 -0.00045 0.00000 -0.02226 -0.02225 2.93342 D90 -0.55290 0.00031 0.00000 0.01896 0.01877 -0.53413 D91 -1.77255 -0.00100 0.00000 -0.01926 -0.01899 -1.79154 D92 1.00207 -0.00023 0.00000 0.02196 0.02203 1.02409 D93 1.67755 -0.00122 0.00000 -0.03599 -0.03586 1.64169 D94 -1.83102 -0.00045 0.00000 0.00522 0.00516 -1.82585 D95 -2.96819 0.00054 0.00000 -0.07194 -0.07057 -3.03876 D96 0.49848 -0.00020 0.00000 0.01101 0.01005 0.50852 D97 -1.69197 0.00125 0.00000 -0.06503 -0.06381 -1.75578 D98 1.77470 0.00051 0.00000 0.01792 0.01681 1.79151 D99 1.78649 0.00065 0.00000 -0.03766 -0.03651 1.74998 D100 -1.03002 -0.00009 0.00000 0.04529 0.04410 -0.98592 D101 0.13359 -0.00057 0.00000 -0.07100 -0.07174 0.06185 D102 -0.24159 0.00124 0.00000 -0.14141 -0.14208 -0.38367 D103 0.08498 -0.00064 0.00000 -0.04468 -0.04480 0.04018 D104 -2.00917 -0.00044 0.00000 -0.07159 -0.07207 -2.08124 D105 -2.38435 0.00138 0.00000 -0.14200 -0.14242 -2.52677 D106 -2.05778 -0.00051 0.00000 -0.04527 -0.04514 -2.10292 D107 2.14840 -0.00088 0.00000 -0.07080 -0.07134 2.07706 D108 1.77321 0.00094 0.00000 -0.14121 -0.14168 1.63153 D109 2.09978 -0.00094 0.00000 -0.04449 -0.04440 2.05538 D110 -0.08867 0.00048 0.00000 -0.03257 -0.03261 -0.12128 D111 0.27030 -0.00146 0.00000 -0.06281 -0.06272 0.20758 D112 -0.06557 0.00021 0.00000 -0.02418 -0.02419 -0.08976 D113 2.05904 0.00042 0.00000 -0.02903 -0.02914 2.02990 D114 2.41801 -0.00152 0.00000 -0.05927 -0.05926 2.35876 D115 2.08214 0.00016 0.00000 -0.02064 -0.02072 2.06142 D116 -2.10528 0.00095 0.00000 -0.03877 -0.03877 -2.14405 D117 -1.74631 -0.00099 0.00000 -0.06901 -0.06889 -1.81520 D118 -2.08218 0.00068 0.00000 -0.03038 -0.03035 -2.11253 Item Value Threshold Converged? Maximum Force 0.010508 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.159214 0.001800 NO RMS Displacement 0.033814 0.001200 NO Predicted change in Energy=-1.509879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682567 -0.707820 0.268910 2 1 0 -1.190095 -1.553270 -0.149581 3 6 0 0.695076 -0.697856 0.248586 4 1 0 1.202194 -1.535167 -0.186954 5 6 0 -1.421841 0.398082 0.651796 6 1 0 -1.007591 1.113912 1.326939 7 6 0 1.418154 0.445374 0.566087 8 1 0 1.024379 1.132958 1.284334 9 8 0 2.780200 0.553999 0.543292 10 8 0 -2.772198 0.476451 0.690115 11 6 0 1.106989 0.881001 -2.148963 12 6 0 -1.179158 1.020307 -2.111697 13 8 0 -0.072223 0.386484 -2.689136 14 8 0 -2.278235 0.874863 -2.556459 15 8 0 2.177516 0.621107 -2.613608 16 6 0 0.719199 1.705378 -0.969586 17 1 0 1.401201 2.458633 -0.640948 18 6 0 -0.668112 1.795298 -0.963920 19 1 0 -1.257355 2.577659 -0.542326 20 6 0 -3.594447 -0.469096 -0.043984 21 1 0 -3.315315 -0.479941 -1.084182 22 1 0 -3.514775 -1.455303 0.395062 23 1 0 -4.602006 -0.105650 0.065240 24 6 0 3.605461 -0.500417 -0.001485 25 1 0 3.463124 -1.419177 0.552812 26 1 0 3.401848 -0.652976 -1.046896 27 1 0 4.618681 -0.158329 0.129006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071216 0.000000 3 C 1.377830 2.108113 0.000000 4 H 2.108232 2.392649 1.071426 0.000000 5 C 1.384250 2.122189 2.417643 3.365489 0.000000 6 H 2.131613 3.054059 2.710060 3.767313 1.067630 7 C 2.414788 3.362992 1.389469 2.129849 2.841682 8 H 2.707992 3.765080 2.129107 3.052082 2.631376 9 O 3.695704 4.547955 2.449843 2.718084 4.206333 10 O 2.438538 2.707010 3.687267 4.540005 1.353171 11 C 3.401908 3.898692 2.900121 3.113906 3.804267 12 C 2.983340 3.236251 3.469262 3.988223 2.843054 13 O 3.212485 3.385502 3.224090 3.402616 3.603254 14 O 3.610229 3.587888 4.379761 4.851411 3.354644 15 O 4.272591 4.705331 3.482735 3.389605 4.864975 16 C 3.053251 3.864789 2.694449 3.368520 2.986964 17 H 3.898250 4.801210 3.354594 4.024445 3.726476 18 C 2.790283 3.485473 3.089380 3.897912 2.265140 19 H 3.432616 4.150101 3.894422 4.805310 2.490690 20 C 2.938356 2.639601 4.305571 4.915761 2.440558 21 H 2.968863 2.557748 4.231666 4.725082 2.714735 22 H 2.931901 2.389639 4.279957 4.753411 2.807369 23 H 3.970653 3.712531 5.333236 5.982964 3.272803 24 C 4.301548 4.912004 2.927773 2.623128 5.148577 25 H 4.215850 4.707843 2.876620 2.381704 5.212976 26 H 4.291480 4.764624 3.001149 2.521158 5.220944 27 H 5.331486 5.980413 3.962330 3.697012 6.088580 6 7 8 9 10 6 H 0.000000 7 C 2.628702 0.000000 8 H 2.032506 1.069443 0.000000 9 O 3.908320 1.366561 1.991794 0.000000 10 O 1.981348 4.192302 3.898474 5.554880 0.000000 11 C 4.075242 2.767326 3.443521 3.186660 4.824118 12 C 3.444186 3.774533 4.049851 4.789877 3.268594 13 O 4.187234 3.580666 4.189060 4.314275 4.326349 14 O 4.092978 4.857782 5.072038 5.941311 3.308017 15 O 5.090744 3.273831 4.097032 3.214615 5.952745 16 C 2.933541 2.105810 2.345411 2.803961 4.056442 17 H 3.388677 2.347430 2.367724 2.632811 4.808121 18 C 2.414036 2.918171 2.890998 3.962747 2.983683 19 H 2.387276 3.596326 3.260392 4.644956 2.868577 20 C 3.328238 5.131725 5.066020 6.482880 1.452258 21 H 3.698576 5.097580 5.200409 6.393200 2.087532 22 H 3.708805 5.289198 5.300361 6.609537 2.090491 23 H 3.999879 6.066036 5.888680 7.427020 2.019284 24 C 5.064683 2.449688 3.314095 1.445555 6.488999 25 H 5.196451 2.767423 3.604996 2.088037 6.518550 26 H 5.310380 2.782648 3.778432 2.090916 6.512423 27 H 5.891398 3.286163 3.990139 2.014710 7.439279 11 12 13 14 15 11 C 0.000000 12 C 2.290690 0.000000 13 O 1.388119 1.400169 0.000000 14 O 3.409668 1.194545 2.263318 0.000000 15 O 1.195603 3.417387 2.263200 4.463337 0.000000 16 C 1.490272 2.318943 2.307094 3.491781 2.450539 17 H 2.202180 3.300021 3.264944 4.440244 2.805451 18 C 2.321907 1.476201 2.305691 2.444561 3.492534 19 H 3.324162 2.212325 3.288553 2.828152 4.462806 20 C 5.325147 3.511037 4.487193 3.138656 6.411478 21 H 4.747915 2.805299 3.720782 2.253581 5.807120 22 H 5.769843 4.227008 4.975502 3.958558 6.765039 23 H 6.202322 4.209836 5.324257 3.637941 7.325729 24 C 3.572442 5.445932 4.640627 6.560272 3.181200 25 H 4.259317 5.882302 5.125360 6.920505 3.980171 26 H 2.972207 4.991922 3.980779 6.072595 2.361538 27 H 4.312926 6.326521 5.499393 7.473062 3.753497 16 17 18 19 20 16 C 0.000000 17 H 1.067953 0.000000 18 C 1.390234 2.196903 0.000000 19 H 2.202315 2.663046 1.066319 0.000000 20 C 4.918598 5.821036 3.812767 3.872086 0.000000 21 H 4.589777 5.574692 3.492686 3.725281 1.077053 22 H 5.456987 6.368597 4.529540 4.715869 1.082457 23 H 5.715409 6.566029 4.488685 4.330816 1.076661 24 C 3.759422 3.744816 4.945707 5.780488 7.200101 25 H 4.428280 4.551263 5.449811 6.281476 7.146197 26 H 3.572732 3.721490 4.750316 5.692079 7.070204 27 H 4.459402 4.218233 5.741195 6.516449 8.220825 21 22 23 24 25 21 H 0.000000 22 H 1.783053 0.000000 23 H 1.765457 1.764205 0.000000 24 C 7.004983 7.194916 8.217226 0.000000 25 H 7.036274 6.979776 8.185927 1.082417 0.000000 26 H 6.719494 7.110741 8.099264 1.075926 1.774791 27 H 8.032655 8.240512 9.221058 1.077342 1.762005 26 27 26 H 0.000000 27 H 1.762982 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.658762 1.297908 -0.748026 2 1 0 1.156377 1.180294 -1.689329 3 6 0 -0.718654 1.269404 -0.729923 4 1 0 -1.235506 1.128570 -1.657815 5 6 0 1.410988 1.302379 0.413991 6 1 0 1.004963 1.705293 1.315455 7 6 0 -1.428195 1.193480 0.462306 8 1 0 -1.026613 1.649896 1.342149 9 8 0 -2.788836 1.130529 0.572687 10 8 0 2.762164 1.318961 0.485556 11 6 0 -1.110443 -1.513783 -0.015031 12 6 0 1.177184 -1.513969 0.103388 13 8 0 0.063061 -1.857942 -0.671779 14 8 0 2.274677 -1.882144 -0.191390 15 8 0 -2.183755 -1.872937 -0.400359 16 6 0 -0.713451 -0.666104 1.144600 17 1 0 -1.386582 -0.604122 1.971387 18 6 0 0.674832 -0.683994 1.216022 19 1 0 1.273154 -0.538060 2.086511 20 6 0 3.573446 0.937031 -0.656812 21 1 0 3.294744 -0.043955 -1.003272 22 1 0 3.481778 1.673384 -1.444908 23 1 0 4.585216 0.926154 -0.288841 24 6 0 -3.626344 0.955852 -0.592516 25 1 0 -3.495273 1.780126 -1.281732 26 1 0 -3.424024 0.018277 -1.079996 27 1 0 -4.635475 0.963183 -0.215332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0092312 0.4947291 0.3842427 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1068.4788320770 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629615418 A.U. after 14 cycles Convg = 0.9600D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006067352 0.001885290 -0.000184810 2 1 0.000273388 -0.000172008 0.000257503 3 6 0.004131591 0.004139073 -0.001977995 4 1 -0.000252929 -0.000017410 0.000418959 5 6 0.007061133 -0.003012735 0.002244872 6 1 0.000717274 0.001009812 -0.000759672 7 6 -0.004647105 -0.003917989 0.002266515 8 1 -0.000638604 0.001144148 -0.001242282 9 8 0.000868395 0.000737488 -0.000038811 10 8 -0.002448761 0.000970356 -0.003610327 11 6 0.001468265 -0.000725228 0.001832275 12 6 0.002833785 -0.000210709 0.002359097 13 8 -0.000584856 0.002638576 0.001100730 14 8 -0.001440405 -0.000191259 -0.000712338 15 8 -0.002782671 -0.000141351 0.001064631 16 6 -0.000173471 0.003383373 -0.004421551 17 1 -0.000458324 0.000003048 0.001305257 18 6 0.002891492 -0.004414583 -0.000020484 19 1 -0.000016667 -0.000188949 -0.000068406 20 6 -0.001789092 -0.001380539 -0.000233423 21 1 -0.001470286 -0.000631255 0.001904174 22 1 0.000179501 0.000303557 -0.000318902 23 1 -0.000075406 0.000019943 -0.000285008 24 6 0.003156278 -0.002114826 -0.000508956 25 1 -0.000145853 -0.000129685 0.000346553 26 1 -0.000523139 0.000867567 -0.000264171 27 1 -0.000066178 0.000146293 -0.000453431 ------------------------------------------------------------------- Cartesian Forces: Max 0.007061133 RMS 0.002048819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003937886 RMS 0.000780717 Search for a saddle point. Step number 52 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05609 0.00015 0.00062 0.00153 0.00258 Eigenvalues --- 0.00742 0.00871 0.01009 0.01290 0.01553 Eigenvalues --- 0.01701 0.01955 0.01964 0.02045 0.02163 Eigenvalues --- 0.02590 0.02617 0.03292 0.03525 0.03718 Eigenvalues --- 0.03758 0.04151 0.04427 0.04609 0.04762 Eigenvalues --- 0.04789 0.04931 0.05047 0.05258 0.05541 Eigenvalues --- 0.05741 0.06008 0.07015 0.08230 0.08884 Eigenvalues --- 0.09495 0.10435 0.10807 0.11306 0.11555 Eigenvalues --- 0.12254 0.12663 0.14186 0.14304 0.14611 Eigenvalues --- 0.15474 0.16244 0.16704 0.17431 0.17695 Eigenvalues --- 0.20861 0.23923 0.25987 0.30914 0.31922 Eigenvalues --- 0.33527 0.34357 0.36375 0.36562 0.38976 Eigenvalues --- 0.40041 0.40073 0.40177 0.40342 0.40573 Eigenvalues --- 0.40658 0.40775 0.40940 0.41198 0.41615 Eigenvalues --- 0.45085 0.50498 0.54221 0.67798 0.78961 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D11 1 -0.54411 -0.53138 0.16583 -0.16009 0.13148 R26 D82 D33 D8 D18 1 -0.13148 -0.13037 -0.12828 -0.12265 0.12058 RFO step: Lambda0=1.100294107D-05 Lambda=-1.55157429D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.03294037 RMS(Int)= 0.00108955 Iteration 2 RMS(Cart)= 0.00107005 RMS(Int)= 0.00055997 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00055997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02430 -0.00009 0.00000 -0.00057 -0.00057 2.02373 R2 2.60372 0.00222 0.00000 0.00247 0.00262 2.60634 R3 2.61585 -0.00394 0.00000 -0.00133 -0.00135 2.61450 R4 2.02470 -0.00028 0.00000 -0.00085 -0.00085 2.02385 R5 2.62572 -0.00321 0.00000 -0.00704 -0.00686 2.61885 R6 2.01753 0.00047 0.00000 0.00130 0.00130 2.01883 R7 2.55712 0.00324 0.00000 0.01584 0.01585 2.57297 R8 4.28049 -0.00198 0.00000 -0.13200 -0.13215 4.14835 R9 2.02096 0.00014 0.00000 -0.00091 -0.00091 2.02004 R10 2.58243 0.00251 0.00000 0.00117 0.00123 2.58366 R11 3.97940 -0.00060 0.00000 0.05033 0.05023 4.02963 R12 2.73170 0.00217 0.00000 0.00780 0.00773 2.73944 R13 2.74437 0.00054 0.00000 -0.00127 -0.00029 2.74408 R14 2.62317 -0.00088 0.00000 0.00550 0.00551 2.62867 R15 2.25936 -0.00239 0.00000 -0.00373 -0.00306 2.25630 R16 2.81621 -0.00269 0.00000 -0.01604 -0.01583 2.80037 R17 5.61666 -0.00012 0.00000 -0.02745 -0.02766 5.58900 R18 2.64594 -0.00199 0.00000 -0.01157 -0.01152 2.63441 R19 2.25736 0.00144 0.00000 0.00145 0.00067 2.25803 R20 2.78962 -0.00233 0.00000 0.00164 0.00118 2.79080 R21 5.30125 0.00121 0.00000 0.14400 0.14411 5.44535 R22 4.25865 -0.00063 0.00000 0.06402 0.06502 4.32367 R23 4.46266 -0.00028 0.00000 -0.01258 -0.01194 4.45072 R24 2.01814 0.00011 0.00000 -0.00130 -0.00130 2.01684 R25 2.62716 -0.00195 0.00000 -0.00089 -0.00108 2.62608 R26 6.75148 0.00059 0.00000 0.04759 0.04696 6.79845 R27 2.01505 -0.00016 0.00000 0.00076 0.00076 2.01581 R28 6.60022 0.00158 0.00000 0.10409 0.10330 6.70352 R29 2.03533 -0.00165 0.00000 -0.00365 -0.00261 2.03272 R30 2.04555 -0.00039 0.00000 -0.00044 -0.00044 2.04511 R31 2.03459 0.00005 0.00000 0.00039 0.00039 2.03498 R32 2.04547 0.00031 0.00000 -0.00001 -0.00001 2.04546 R33 2.03321 0.00018 0.00000 0.00022 0.00000 2.03321 R34 2.03588 -0.00007 0.00000 -0.00060 -0.00060 2.03528 A1 2.06425 0.00035 0.00000 0.00135 0.00122 2.06546 A2 2.07781 0.00089 0.00000 0.00670 0.00658 2.08439 A3 2.13210 -0.00124 0.00000 -0.00952 -0.00934 2.12276 A4 2.06416 -0.00024 0.00000 0.00066 0.00039 2.06455 A5 2.12106 0.00024 0.00000 -0.00018 0.00015 2.12121 A6 2.08240 0.00010 0.00000 0.00249 0.00226 2.08466 A7 2.09828 0.00048 0.00000 0.00024 -0.00007 2.09820 A8 2.19821 -0.00072 0.00000 -0.00327 -0.00384 2.19437 A9 1.68886 0.00040 0.00000 0.01670 0.01633 1.70519 A10 1.90759 0.00067 0.00000 -0.00122 -0.00050 1.90709 A11 1.47905 -0.00084 0.00000 0.01687 0.01684 1.49589 A12 1.89287 -0.00050 0.00000 -0.02260 -0.02187 1.87100 A13 2.08386 0.00026 0.00000 0.00846 0.00837 2.09223 A14 2.18985 -0.00025 0.00000 0.00003 0.00006 2.18991 A15 1.72434 0.00000 0.00000 -0.00258 -0.00293 1.72141 A16 1.90401 0.00048 0.00000 0.00370 0.00355 1.90756 A17 1.55366 -0.00065 0.00000 -0.02777 -0.02771 1.52594 A18 1.84533 -0.00035 0.00000 0.00344 0.00356 1.84889 A19 2.11451 0.00034 0.00000 0.00566 0.00583 2.12033 A20 2.10946 0.00066 0.00000 0.01299 0.01149 2.12094 A21 2.13171 0.00000 0.00000 -0.00407 -0.00397 2.12775 A22 1.85873 -0.00060 0.00000 -0.00189 -0.00202 1.85671 A23 2.23487 0.00007 0.00000 -0.05154 -0.05191 2.18296 A24 2.29267 0.00061 0.00000 0.00598 0.00600 2.29867 A25 2.11615 0.00022 0.00000 0.00341 0.00353 2.11968 A26 1.85940 -0.00092 0.00000 -0.00271 -0.00258 1.85682 A27 2.10711 0.00070 0.00000 0.05155 0.05185 2.15895 A28 2.30762 0.00070 0.00000 -0.00071 -0.00097 2.30665 A29 1.92820 0.00077 0.00000 0.00506 0.00492 1.93312 A30 1.73125 -0.00017 0.00000 -0.02393 -0.02443 1.70682 A31 1.55645 0.00032 0.00000 0.00431 0.00482 1.56127 A32 1.94652 -0.00077 0.00000 -0.02256 -0.02308 1.92345 A33 0.89129 0.00043 0.00000 -0.00984 -0.00990 0.88138 A34 2.05728 0.00024 0.00000 0.01695 0.01682 2.07410 A35 1.87410 0.00008 0.00000 0.00407 0.00404 1.87813 A36 2.20234 0.00004 0.00000 0.00303 0.00244 2.20478 A37 1.56353 0.00028 0.00000 0.03897 0.03895 1.60248 A38 2.48499 -0.00039 0.00000 -0.05016 -0.05014 2.43485 A39 1.68663 -0.00034 0.00000 0.00726 0.00646 1.69309 A40 1.87032 0.00050 0.00000 0.02587 0.02604 1.89636 A41 1.55747 -0.00008 0.00000 -0.00073 -0.00051 1.55696 A42 0.88993 0.00009 0.00000 -0.00110 -0.00153 0.88840 A43 1.88424 0.00078 0.00000 -0.00105 -0.00100 1.88324 A44 2.09589 -0.00028 0.00000 -0.00766 -0.00779 2.08810 A45 2.21492 -0.00057 0.00000 -0.00575 -0.00611 2.20881 A46 2.36608 0.00110 0.00000 0.04148 0.04212 2.40819 A47 1.64360 -0.00043 0.00000 -0.02678 -0.02742 1.61618 A48 1.92625 -0.00106 0.00000 0.00213 0.00336 1.92961 A49 1.92463 0.00037 0.00000 0.00256 0.00191 1.92654 A50 1.83256 0.00055 0.00000 -0.00217 -0.00232 1.83023 A51 1.94279 0.00027 0.00000 -0.00139 -0.00138 1.94141 A52 1.92187 -0.00021 0.00000 -0.00257 -0.00314 1.91872 A53 1.91270 0.00010 0.00000 0.00141 0.00152 1.91423 A54 2.14802 0.00000 0.00000 -0.06609 -0.06643 2.08160 A55 0.76998 -0.00034 0.00000 -0.01678 -0.01670 0.75328 A56 2.41008 0.00010 0.00000 -0.05721 -0.05863 2.35144 A57 1.72806 0.00059 0.00000 -0.06071 -0.06107 1.66699 A58 1.92951 0.00024 0.00000 -0.00357 -0.00321 1.92630 A59 1.94074 -0.00119 0.00000 -0.00228 -0.00300 1.93774 A60 1.83346 0.00051 0.00000 -0.00085 -0.00075 1.83271 A61 1.93085 0.00040 0.00000 0.00416 0.00413 1.93498 A62 1.90834 0.00006 0.00000 0.00439 0.00432 1.91266 A63 1.91845 -0.00001 0.00000 -0.00202 -0.00167 1.91678 A64 2.01885 0.00044 0.00000 -0.00050 -0.00052 2.01833 A65 0.75092 -0.00101 0.00000 -0.01109 -0.01088 0.74004 A66 2.29993 0.00009 0.00000 -0.02125 -0.02205 2.27788 A67 1.59827 0.00099 0.00000 0.00708 0.00757 1.60585 D1 0.00235 -0.00018 0.00000 -0.00118 -0.00111 0.00124 D2 2.95390 0.00047 0.00000 0.01709 0.01692 2.97082 D3 -2.99381 -0.00027 0.00000 0.00999 0.01014 -2.98367 D4 -0.04226 0.00037 0.00000 0.02826 0.02818 -0.01408 D5 2.81581 0.00065 0.00000 -0.01589 -0.01589 2.79993 D6 0.13691 -0.00076 0.00000 -0.00387 -0.00376 0.13315 D7 -1.93426 -0.00005 0.00000 0.01338 0.01315 -1.92111 D8 -0.47231 0.00070 0.00000 -0.02759 -0.02771 -0.50002 D9 3.13198 -0.00070 0.00000 -0.01557 -0.01559 3.11639 D10 1.06081 0.00000 0.00000 0.00168 0.00133 1.06214 D11 0.55777 -0.00121 0.00000 -0.02402 -0.02394 0.53383 D12 -3.11467 0.00009 0.00000 0.00580 0.00628 -3.10840 D13 -1.08036 -0.00051 0.00000 0.00815 0.00851 -1.07185 D14 -2.77580 -0.00060 0.00000 -0.00577 -0.00590 -2.78170 D15 -0.16506 0.00070 0.00000 0.02406 0.02431 -0.14075 D16 1.86925 0.00010 0.00000 0.02641 0.02654 1.89580 D17 -0.32401 0.00116 0.00000 0.08633 0.08613 -0.23788 D18 -3.04462 -0.00012 0.00000 0.09686 0.09694 -2.94768 D19 1.65326 0.00077 0.00000 0.08654 0.08622 1.73948 D20 1.08195 -0.00017 0.00000 -0.03243 -0.03248 1.04947 D21 -0.85799 -0.00101 0.00000 -0.04035 -0.04058 -0.89857 D22 -3.10318 -0.00048 0.00000 -0.03986 -0.04005 3.13995 D23 1.50460 0.00001 0.00000 -0.00600 -0.00521 1.49940 D24 -3.10902 0.00023 0.00000 -0.03140 -0.03128 -3.14029 D25 1.23423 -0.00060 0.00000 -0.03932 -0.03938 1.19485 D26 -1.01096 -0.00008 0.00000 -0.03883 -0.03885 -1.04981 D27 -2.68636 0.00041 0.00000 -0.00498 -0.00401 -2.69037 D28 -1.21339 0.00066 0.00000 -0.02761 -0.02702 -1.24041 D29 3.12986 -0.00017 0.00000 -0.03554 -0.03512 3.09474 D30 0.88467 0.00035 0.00000 -0.03505 -0.03459 0.85007 D31 -0.79074 0.00085 0.00000 -0.00119 0.00025 -0.79048 D32 0.14804 -0.00040 0.00000 -0.00025 -0.00048 0.14756 D33 2.80401 0.00076 0.00000 0.02841 0.02847 2.83247 D34 -1.82966 0.00006 0.00000 0.00020 0.00031 -1.82935 D35 -1.00255 0.00026 0.00000 -0.02638 -0.02633 -1.02888 D36 -3.06414 -0.00003 0.00000 -0.04266 -0.04251 -3.10665 D37 0.96789 0.00000 0.00000 -0.04139 -0.04078 0.92711 D38 -1.49110 0.00007 0.00000 0.00412 0.00417 -1.48693 D39 -3.09016 0.00011 0.00000 -0.03011 -0.03026 -3.12041 D40 1.13143 -0.00018 0.00000 -0.04639 -0.04644 1.08499 D41 -1.11972 -0.00015 0.00000 -0.04512 -0.04471 -1.16443 D42 2.70448 -0.00009 0.00000 0.00039 0.00024 2.70472 D43 1.28059 -0.00018 0.00000 -0.02611 -0.02616 1.25443 D44 -0.78101 -0.00047 0.00000 -0.04240 -0.04234 -0.82334 D45 -3.03216 -0.00044 0.00000 -0.04113 -0.04061 -3.07276 D46 0.79204 -0.00037 0.00000 0.00438 0.00434 0.79638 D47 -1.06436 -0.00018 0.00000 -0.02535 -0.02557 -1.08993 D48 1.08758 -0.00033 0.00000 -0.02416 -0.02465 1.06294 D49 -3.12111 -0.00066 0.00000 -0.02825 -0.02863 3.13345 D50 -0.95461 -0.00041 0.00000 -0.05588 -0.05666 -1.01126 D51 1.19907 -0.00054 0.00000 -0.05442 -0.05476 1.14431 D52 -3.02517 0.00007 0.00000 -0.05270 -0.05332 -3.07849 D53 -2.96155 -0.00025 0.00000 -0.01593 -0.01653 -2.97808 D54 0.19136 -0.00057 0.00000 -0.01759 -0.01787 0.17349 D55 2.27123 0.00030 0.00000 -0.00657 -0.00691 2.26432 D56 1.90136 -0.00016 0.00000 -0.01728 -0.01766 1.88370 D57 -2.74182 0.00015 0.00000 -0.02191 -0.02244 -2.76426 D58 -0.12520 0.00073 0.00000 0.01641 0.01654 -0.10866 D59 -1.22746 -0.00052 0.00000 -0.01905 -0.01908 -1.24654 D60 0.41255 -0.00020 0.00000 -0.02368 -0.02387 0.38868 D61 3.02916 0.00038 0.00000 0.01464 0.01512 3.04429 D62 -2.04228 -0.00018 0.00000 -0.04193 -0.04165 -2.08393 D63 2.96459 -0.00013 0.00000 0.01582 0.01650 2.98109 D64 -0.18186 0.00034 0.00000 0.01313 0.01331 -0.16855 D65 -2.26646 -0.00057 0.00000 -0.00177 -0.00244 -2.26890 D66 -1.83114 -0.00051 0.00000 -0.03289 -0.03295 -1.86408 D67 0.09721 0.00009 0.00000 -0.00239 -0.00248 0.09472 D68 2.82932 -0.00018 0.00000 -0.03517 -0.03494 2.79438 D69 1.30485 0.00003 0.00000 -0.03598 -0.03661 1.26825 D70 -3.04998 0.00063 0.00000 -0.00548 -0.00615 -3.05613 D71 -0.31788 0.00036 0.00000 -0.03827 -0.03860 -0.35647 D72 2.04497 0.00031 0.00000 0.01073 0.01035 2.05532 D73 -0.06264 0.00018 0.00000 0.04633 0.04608 -0.01656 D74 -1.86269 0.00005 0.00000 0.02811 0.02848 -1.83421 D75 1.72431 0.00022 0.00000 0.06423 0.06419 1.78850 D76 -0.95696 -0.00003 0.00000 0.03807 0.03797 -0.91899 D77 1.81643 -0.00033 0.00000 0.01025 0.00955 1.82598 D78 0.01638 -0.00046 0.00000 -0.00797 -0.00805 0.00833 D79 -2.67981 -0.00029 0.00000 0.02815 0.02766 -2.65215 D80 0.92210 -0.00054 0.00000 0.00199 0.00144 0.92354 D81 -1.90624 0.00038 0.00000 0.05813 0.05794 -1.84830 D82 2.57689 0.00026 0.00000 0.03992 0.04034 2.61724 D83 -0.11929 0.00043 0.00000 0.07604 0.07605 -0.04324 D84 -2.80056 0.00018 0.00000 0.04988 0.04983 -2.75073 D85 0.87112 0.00008 0.00000 0.02328 0.02354 0.89466 D86 -0.92893 -0.00004 0.00000 0.00507 0.00595 -0.92298 D87 2.65807 0.00012 0.00000 0.04119 0.04165 2.69972 D88 -0.02320 -0.00012 0.00000 0.01503 0.01543 -0.00777 D89 2.93342 -0.00066 0.00000 0.04548 0.04599 2.97941 D90 -0.53413 -0.00047 0.00000 -0.01602 -0.01631 -0.55044 D91 -1.79154 -0.00048 0.00000 0.01951 0.02008 -1.77146 D92 1.02409 -0.00029 0.00000 -0.04199 -0.04223 0.98187 D93 1.64169 -0.00025 0.00000 0.04621 0.04667 1.68836 D94 -1.82585 -0.00007 0.00000 -0.01530 -0.01564 -1.84150 D95 -3.03876 0.00032 0.00000 0.04686 0.04874 -2.99002 D96 0.50852 0.00070 0.00000 0.01792 0.01756 0.52608 D97 -1.75578 0.00010 0.00000 0.04525 0.04632 -1.70946 D98 1.79151 0.00048 0.00000 0.01631 0.01513 1.80664 D99 1.74998 0.00006 0.00000 0.02605 0.02717 1.77715 D100 -0.98592 0.00044 0.00000 -0.00290 -0.00402 -0.98994 D101 0.06185 -0.00003 0.00000 0.01865 0.01974 0.08159 D102 -0.38367 -0.00017 0.00000 0.08261 0.08024 -0.30343 D103 0.04018 0.00012 0.00000 0.01565 0.01632 0.05649 D104 -2.08124 0.00006 0.00000 0.01485 0.01588 -2.06536 D105 -2.52677 -0.00007 0.00000 0.07881 0.07638 -2.45038 D106 -2.10292 0.00021 0.00000 0.01184 0.01246 -2.09046 D107 2.07706 -0.00010 0.00000 0.01576 0.01702 2.09408 D108 1.63153 -0.00024 0.00000 0.07971 0.07752 1.70906 D109 2.05538 0.00005 0.00000 0.01275 0.01360 2.06898 D110 -0.12128 0.00023 0.00000 0.03809 0.03843 -0.08285 D111 0.20758 -0.00027 0.00000 0.06570 0.06480 0.27238 D112 -0.08976 0.00020 0.00000 0.01940 0.01970 -0.07006 D113 2.02990 -0.00001 0.00000 0.03485 0.03513 2.06502 D114 2.35876 -0.00051 0.00000 0.06246 0.06150 2.42025 D115 2.06142 -0.00004 0.00000 0.01616 0.01640 2.07782 D116 -2.14405 0.00032 0.00000 0.04170 0.04211 -2.10194 D117 -1.81520 -0.00019 0.00000 0.06931 0.06849 -1.74671 D118 -2.11253 0.00029 0.00000 0.02301 0.02339 -2.08915 Item Value Threshold Converged? Maximum Force 0.003938 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.163259 0.001800 NO RMS Displacement 0.032977 0.001200 NO Predicted change in Energy=-9.579216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690236 -0.699857 0.245191 2 1 0 -1.203141 -1.540873 -0.174900 3 6 0 0.688923 -0.700847 0.232471 4 1 0 1.191938 -1.542531 -0.198265 5 6 0 -1.411548 0.422277 0.612206 6 1 0 -0.996794 1.126934 1.299770 7 6 0 1.417735 0.428157 0.571184 8 1 0 1.023179 1.123616 1.280648 9 8 0 2.781141 0.528045 0.550808 10 8 0 -2.769154 0.524693 0.628068 11 6 0 1.138936 0.927933 -2.125588 12 6 0 -1.152388 0.979830 -2.110462 13 8 0 -0.021150 0.400172 -2.682941 14 8 0 -2.244344 0.788470 -2.556325 15 8 0 2.218891 0.696685 -2.579265 16 6 0 0.712083 1.735388 -0.958616 17 1 0 1.364032 2.497600 -0.593852 18 6 0 -0.677141 1.770261 -0.957041 19 1 0 -1.292780 2.545107 -0.558923 20 6 0 -3.612589 -0.462149 -0.022596 21 1 0 -3.371298 -0.534695 -1.068339 22 1 0 -3.518084 -1.421656 0.468962 23 1 0 -4.616045 -0.090356 0.097743 24 6 0 3.608753 -0.520035 -0.013164 25 1 0 3.480444 -1.440785 0.541249 26 1 0 3.388435 -0.666749 -1.056023 27 1 0 4.620306 -0.168131 0.100451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070914 0.000000 3 C 1.379218 2.109857 0.000000 4 H 2.109345 2.395194 1.070976 0.000000 5 C 1.383536 2.125306 2.411966 3.360874 0.000000 6 H 2.131497 3.055229 2.705837 3.763071 1.068320 7 C 2.412929 3.361951 1.385837 2.127592 2.829586 8 H 2.707954 3.764920 2.130509 3.053523 2.620417 9 O 3.694808 4.547700 2.447222 2.715504 4.194472 10 O 2.442953 2.713618 3.690087 4.543842 1.361557 11 C 3.408250 3.922438 2.901014 3.133780 3.775735 12 C 2.929852 3.178510 3.421174 3.938867 2.791228 13 O 3.198702 3.384527 3.196258 3.379244 3.576547 14 O 3.532543 3.490147 4.312714 4.775149 3.296549 15 O 4.288462 4.743200 3.492815 3.426060 4.841578 16 C 3.057134 3.875072 2.711912 3.398992 2.949839 17 H 3.892010 4.803662 3.371743 4.063098 3.669521 18 C 2.747184 3.442678 3.063894 3.878633 2.195211 19 H 3.396977 4.104966 3.884543 4.797154 2.427357 20 C 2.944207 2.644292 4.315673 4.927633 2.455558 21 H 2.990106 2.551772 4.266745 4.753514 2.753298 22 H 2.927079 2.405771 4.274857 4.758583 2.803231 23 H 3.975577 3.718367 5.341679 5.994090 3.285768 24 C 4.310498 4.921646 2.935718 2.630733 5.146111 25 H 4.246316 4.739078 2.904384 2.407175 5.235228 26 H 4.281333 4.756368 2.991445 2.515421 5.196999 27 H 5.339058 5.989388 3.969507 3.705659 6.082247 6 7 8 9 10 6 H 0.000000 7 C 2.617074 0.000000 8 H 2.020066 1.068960 0.000000 9 O 3.897744 1.367212 1.994442 0.000000 10 O 1.988753 4.188388 3.894401 5.550834 0.000000 11 C 4.041538 2.756825 3.413815 3.165414 4.797749 12 C 3.416948 3.755143 4.031549 4.770652 3.212573 13 O 4.164379 3.558160 4.162214 4.280925 4.304626 14 O 4.066990 4.829282 5.050880 5.914186 3.238110 15 O 5.056942 3.261792 4.063363 3.184639 5.932719 16 C 2.896686 2.132390 2.342082 2.831438 4.012775 17 H 3.322353 2.375456 2.348992 2.682833 4.740113 18 C 2.368385 2.919798 2.883832 3.971955 2.905259 19 H 2.356601 3.620154 3.281513 4.679410 2.769603 20 C 3.334099 5.142895 5.069855 6.495310 1.452103 21 H 3.742623 5.152666 5.251587 6.450083 2.088702 22 H 3.680008 5.272055 5.268806 6.594564 2.091527 23 H 4.003204 6.074496 5.888450 7.436804 2.017557 24 C 5.064323 2.457863 3.325767 1.449648 6.494639 25 H 5.216723 2.783632 3.627811 2.089356 6.551956 26 H 5.291247 2.780338 3.776224 2.092426 6.493966 27 H 5.887900 3.291445 4.000099 2.017426 7.440598 11 12 13 14 15 11 C 0.000000 12 C 2.291962 0.000000 13 O 1.391034 1.394071 0.000000 14 O 3.413440 1.194898 2.260398 0.000000 15 O 1.193985 3.415475 2.261958 4.464238 0.000000 16 C 1.481894 2.318160 2.300810 3.491388 2.444560 17 H 2.204708 3.306977 3.268367 4.448910 2.813529 18 C 2.318007 1.476828 2.299174 2.444943 3.488721 19 H 3.314051 2.208410 3.275552 2.825042 4.453120 20 C 5.378838 3.534272 4.551864 3.139414 6.471909 21 H 4.857908 2.881557 3.834633 2.287988 5.920254 22 H 5.825813 4.244654 5.047980 3.957200 6.833151 23 H 6.252994 4.244808 5.393133 3.666248 7.382558 24 C 3.557941 5.414491 4.598987 6.514492 3.161803 25 H 4.266791 5.861235 5.103497 6.880243 3.987217 26 H 2.957571 4.943899 3.925615 6.008059 2.355218 27 H 4.275107 6.287284 5.441815 7.422733 3.700754 16 17 18 19 20 16 C 0.000000 17 H 1.067266 0.000000 18 C 1.389663 2.197115 0.000000 19 H 2.198836 2.657466 1.066722 0.000000 20 C 4.940454 5.818350 3.804431 3.835720 0.000000 21 H 4.673256 5.642987 3.547350 3.750323 1.075669 22 H 5.468018 6.350212 4.504751 4.663018 1.082226 23 H 5.730462 6.552644 4.482124 4.291966 1.076865 24 C 3.790977 3.805535 4.950278 5.806718 7.221580 25 H 4.472303 4.612866 5.462710 6.315171 7.182393 26 H 3.597583 3.784827 4.741068 5.698851 7.079842 27 H 4.474283 4.265149 5.739215 6.539191 8.239061 21 22 23 24 25 21 H 0.000000 22 H 1.780883 0.000000 23 H 1.762549 1.765130 0.000000 24 C 7.059372 7.199804 8.236761 0.000000 25 H 7.096348 6.998928 8.220310 1.082413 0.000000 26 H 6.761034 7.113049 8.107719 1.075927 1.777322 27 H 8.084935 8.242604 9.236679 1.077025 1.764436 26 27 26 H 0.000000 27 H 1.761692 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.682883 1.276028 -0.742133 2 1 0 1.187459 1.157804 -1.679301 3 6 0 -0.696266 1.264220 -0.734973 4 1 0 -1.207606 1.136075 -1.667228 5 6 0 1.414697 1.251298 0.431753 6 1 0 1.007881 1.667052 1.327831 7 6 0 -1.414540 1.210371 0.448972 8 1 0 -1.012094 1.649910 1.336394 9 8 0 -2.777107 1.157973 0.548657 10 8 0 2.773160 1.232521 0.521537 11 6 0 -1.139244 -1.499893 0.026164 12 6 0 1.152470 -1.502566 0.059702 13 8 0 0.014742 -1.851203 -0.666564 14 8 0 2.241491 -1.859935 -0.278089 15 8 0 -2.222408 -1.851651 -0.332478 16 6 0 -0.702247 -0.665637 1.170305 17 1 0 -1.346686 -0.573574 2.016048 18 6 0 0.687221 -0.675553 1.191343 19 1 0 1.310522 -0.556072 2.048732 20 6 0 3.606361 0.944968 -0.632452 21 1 0 3.361477 -0.017945 -1.044636 22 1 0 3.505160 1.726215 -1.374493 23 1 0 4.613264 0.935654 -0.250749 24 6 0 -3.615155 0.972327 -0.619541 25 1 0 -3.493045 1.800094 -1.306207 26 1 0 -3.399069 0.036713 -1.104880 27 1 0 -4.623369 0.963055 -0.240856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0255569 0.4936467 0.3858495 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1070.6906347936 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630567115 A.U. after 14 cycles Convg = 0.5149D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000578043 0.000294935 -0.000163705 2 1 -0.000076706 -0.000025185 0.000065601 3 6 0.000522217 0.000578632 -0.000446424 4 1 0.000055200 -0.000031890 0.000126167 5 6 0.000591749 -0.000563120 0.000676176 6 1 0.000109700 0.000038838 -0.000082888 7 6 -0.000407862 -0.001071319 0.000492327 8 1 -0.000016378 0.000178415 -0.000172221 9 8 -0.000307581 0.000269065 -0.000125474 10 8 0.000259030 0.000690789 -0.001251094 11 6 -0.000635651 0.000156468 0.000664037 12 6 0.000968539 -0.000123216 0.000167518 13 8 0.000379100 0.000103999 -0.000011243 14 8 -0.000546236 0.000119913 -0.000077133 15 8 0.000433953 -0.000684559 -0.000376028 16 6 -0.000296729 0.001434244 -0.000947012 17 1 -0.000184495 0.000053856 0.000333080 18 6 0.000322459 -0.000660519 0.000934355 19 1 -0.000035839 -0.000027344 -0.000129609 20 6 -0.000442991 -0.000136375 0.000012503 21 1 -0.000364722 -0.000396014 0.000567078 22 1 0.000101697 0.000060360 -0.000092345 23 1 -0.000060539 -0.000116150 -0.000019272 24 6 0.000590959 -0.000668482 -0.000136320 25 1 0.000041075 -0.000077624 0.000034588 26 1 -0.000363886 0.000440919 0.000011778 27 1 -0.000058022 0.000161363 -0.000054439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434244 RMS 0.000446312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000553528 RMS 0.000149300 Search for a saddle point. Step number 53 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 40 45 46 47 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05596 -0.00002 0.00085 0.00147 0.00249 Eigenvalues --- 0.00744 0.00860 0.01006 0.01300 0.01577 Eigenvalues --- 0.01713 0.01956 0.01964 0.02044 0.02154 Eigenvalues --- 0.02592 0.02625 0.03291 0.03527 0.03720 Eigenvalues --- 0.03758 0.04149 0.04420 0.04601 0.04763 Eigenvalues --- 0.04804 0.04941 0.05053 0.05239 0.05581 Eigenvalues --- 0.05752 0.06018 0.07022 0.08262 0.08913 Eigenvalues --- 0.09479 0.10462 0.10798 0.11290 0.11547 Eigenvalues --- 0.12247 0.12645 0.14163 0.14315 0.14648 Eigenvalues --- 0.15426 0.16220 0.16632 0.17456 0.17706 Eigenvalues --- 0.20857 0.23928 0.26021 0.30975 0.31863 Eigenvalues --- 0.33566 0.34234 0.36336 0.36523 0.38984 Eigenvalues --- 0.40041 0.40072 0.40177 0.40344 0.40573 Eigenvalues --- 0.40657 0.40775 0.40938 0.41194 0.41616 Eigenvalues --- 0.45093 0.50501 0.54241 0.67707 0.78879 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D11 1 -0.53891 -0.53052 0.16787 -0.16064 0.13515 R26 D82 D33 D8 D18 1 -0.13438 -0.13252 -0.12913 -0.12272 0.12018 RFO step: Lambda0=1.510720683D-06 Lambda=-3.97207279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03523500 RMS(Int)= 0.00133734 Iteration 2 RMS(Cart)= 0.00132550 RMS(Int)= 0.00060591 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00060591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02373 0.00003 0.00000 0.00034 0.00034 2.02407 R2 2.60634 0.00025 0.00000 -0.00430 -0.00371 2.60263 R3 2.61450 -0.00041 0.00000 0.00804 0.00824 2.62274 R4 2.02385 0.00000 0.00000 0.00010 0.00010 2.02395 R5 2.61885 -0.00052 0.00000 0.00120 0.00160 2.62046 R6 2.01883 0.00001 0.00000 0.00085 0.00085 2.01969 R7 2.57297 0.00008 0.00000 0.00341 0.00440 2.57737 R8 4.14835 -0.00051 0.00000 -0.10882 -0.10875 4.03960 R9 2.02004 0.00001 0.00000 -0.00063 -0.00063 2.01941 R10 2.58366 0.00001 0.00000 -0.01302 -0.01272 2.57094 R11 4.02963 0.00019 0.00000 0.08429 0.08385 4.11348 R12 2.73944 0.00040 0.00000 0.00358 0.00374 2.74317 R13 2.74408 0.00021 0.00000 -0.00111 -0.00010 2.74398 R14 2.62867 -0.00036 0.00000 0.00356 0.00351 2.63219 R15 2.25630 0.00055 0.00000 0.00791 0.00780 2.26410 R16 2.80037 -0.00005 0.00000 -0.00503 -0.00458 2.79579 R17 5.58900 -0.00012 0.00000 -0.10569 -0.10577 5.48323 R18 2.63441 -0.00008 0.00000 -0.00313 -0.00343 2.63099 R19 2.25803 0.00044 0.00000 0.00064 0.00199 2.26002 R20 2.79080 -0.00011 0.00000 0.01369 0.01439 2.80519 R21 5.44535 0.00036 0.00000 0.10511 0.10456 5.54992 R22 4.32367 -0.00008 0.00000 0.04443 0.04620 4.36987 R23 4.45072 -0.00023 0.00000 -0.09975 -0.09953 4.35119 R24 2.01684 0.00004 0.00000 -0.00115 -0.00115 2.01569 R25 2.62608 -0.00046 0.00000 0.00356 0.00318 2.62927 R26 6.79845 0.00021 0.00000 -0.01293 -0.01321 6.78524 R27 2.01581 -0.00005 0.00000 0.00068 0.00068 2.01650 R28 6.70352 0.00024 0.00000 0.03375 0.03130 6.73482 R29 2.03272 -0.00051 0.00000 0.00023 0.00062 2.03334 R30 2.04511 -0.00009 0.00000 -0.00030 -0.00030 2.04481 R31 2.03498 0.00001 0.00000 0.00034 0.00034 2.03532 R32 2.04546 0.00008 0.00000 -0.00085 -0.00085 2.04462 R33 2.03321 -0.00007 0.00000 -0.00153 -0.00144 2.03177 R34 2.03528 -0.00001 0.00000 -0.00027 -0.00027 2.03502 A1 2.06546 0.00012 0.00000 0.00389 0.00364 2.06911 A2 2.08439 -0.00001 0.00000 -0.00037 -0.00057 2.08382 A3 2.12276 -0.00011 0.00000 -0.00463 -0.00423 2.11853 A4 2.06455 0.00009 0.00000 0.00448 0.00413 2.06868 A5 2.12121 -0.00009 0.00000 -0.00318 -0.00257 2.11863 A6 2.08466 0.00001 0.00000 0.00036 0.00002 2.08469 A7 2.09820 0.00009 0.00000 -0.00981 -0.01052 2.08768 A8 2.19437 -0.00006 0.00000 0.00411 0.00390 2.19827 A9 1.70519 0.00010 0.00000 0.01679 0.01598 1.72117 A10 1.90709 0.00007 0.00000 -0.00262 -0.00194 1.90515 A11 1.49589 -0.00014 0.00000 0.03170 0.03219 1.52808 A12 1.87100 -0.00019 0.00000 -0.02918 -0.02839 1.84261 A13 2.09223 0.00006 0.00000 -0.00152 -0.00158 2.09065 A14 2.18991 -0.00003 0.00000 0.00591 0.00603 2.19594 A15 1.72141 0.00005 0.00000 -0.00279 -0.00351 1.71790 A16 1.90756 0.00004 0.00000 0.00180 0.00176 1.90932 A17 1.52594 -0.00014 0.00000 -0.01851 -0.01836 1.50758 A18 1.84889 -0.00008 0.00000 0.00513 0.00542 1.85430 A19 2.12033 0.00005 0.00000 0.00248 0.00245 2.12278 A20 2.12094 0.00013 0.00000 0.00251 0.00070 2.12165 A21 2.12775 -0.00042 0.00000 -0.00858 -0.00916 2.11859 A22 1.85671 0.00003 0.00000 0.00077 0.00102 1.85773 A23 2.18296 -0.00010 0.00000 -0.05513 -0.05556 2.12740 A24 2.29867 0.00039 0.00000 0.00776 0.00806 2.30674 A25 2.11968 0.00017 0.00000 0.00315 0.00357 2.12325 A26 1.85682 0.00000 0.00000 0.00298 0.00268 1.85950 A27 2.15895 0.00014 0.00000 0.06448 0.06469 2.22364 A28 2.30665 -0.00018 0.00000 -0.00616 -0.00629 2.30036 A29 1.93312 -0.00005 0.00000 -0.00194 -0.00188 1.93124 A30 1.70682 -0.00015 0.00000 -0.02992 -0.03033 1.67649 A31 1.56127 0.00014 0.00000 0.00700 0.00745 1.56872 A32 1.92345 -0.00016 0.00000 -0.01784 -0.01817 1.90528 A33 0.88138 0.00000 0.00000 -0.00412 -0.00413 0.87725 A34 2.07410 0.00010 0.00000 0.00967 0.00977 2.08387 A35 1.87813 0.00003 0.00000 0.00599 0.00554 1.88367 A36 2.20478 -0.00004 0.00000 0.00466 0.00433 2.20910 A37 1.60248 0.00013 0.00000 0.03164 0.03164 1.63412 A38 2.43485 -0.00011 0.00000 -0.04083 -0.04066 2.39419 A39 1.69309 -0.00004 0.00000 0.01538 0.01414 1.70723 A40 1.89636 0.00013 0.00000 0.01555 0.01559 1.91195 A41 1.55696 -0.00002 0.00000 0.00565 0.00608 1.56304 A42 0.88840 -0.00002 0.00000 0.01206 0.01203 0.90043 A43 1.88324 0.00000 0.00000 -0.00925 -0.00886 1.87438 A44 2.08810 0.00003 0.00000 -0.00842 -0.00865 2.07945 A45 2.20881 -0.00006 0.00000 0.00019 -0.00037 2.20844 A46 2.40819 0.00019 0.00000 0.05686 0.05744 2.46564 A47 1.61618 -0.00010 0.00000 -0.04642 -0.04712 1.56906 A48 1.92961 -0.00017 0.00000 0.00320 0.00168 1.93129 A49 1.92654 0.00000 0.00000 0.00147 0.00153 1.92807 A50 1.83023 0.00018 0.00000 0.00158 0.00250 1.83273 A51 1.94141 0.00006 0.00000 -0.00599 -0.00527 1.93615 A52 1.91872 -0.00008 0.00000 0.00353 0.00347 1.92219 A53 1.91423 0.00001 0.00000 -0.00332 -0.00347 1.91076 A54 2.08160 -0.00006 0.00000 -0.04755 -0.04789 2.03371 A55 0.75328 -0.00002 0.00000 -0.00312 -0.00223 0.75106 A56 2.35144 -0.00009 0.00000 -0.00911 -0.01380 2.33765 A57 1.66699 -0.00002 0.00000 -0.04900 -0.04782 1.61916 A58 1.92630 0.00005 0.00000 0.00071 0.00069 1.92700 A59 1.93774 -0.00017 0.00000 -0.00429 -0.00449 1.93326 A60 1.83271 0.00003 0.00000 -0.00340 -0.00325 1.82946 A61 1.93498 0.00007 0.00000 0.00368 0.00369 1.93868 A62 1.91266 0.00003 0.00000 0.00193 0.00191 1.91456 A63 1.91678 -0.00001 0.00000 0.00107 0.00113 1.91791 A64 2.01833 0.00009 0.00000 0.02249 0.02228 2.04061 A65 0.74004 0.00015 0.00000 0.00177 0.00181 0.74185 A66 2.27788 0.00032 0.00000 0.01208 0.01126 2.28914 A67 1.60585 0.00013 0.00000 0.02617 0.02633 1.63218 D1 0.00124 -0.00002 0.00000 -0.00009 -0.00010 0.00113 D2 2.97082 0.00008 0.00000 0.01104 0.01080 2.98162 D3 -2.98367 0.00001 0.00000 0.00809 0.00819 -2.97548 D4 -0.01408 0.00011 0.00000 0.01923 0.01909 0.00501 D5 2.79993 0.00011 0.00000 -0.02340 -0.02336 2.77657 D6 0.13315 -0.00019 0.00000 -0.00012 -0.00018 0.13297 D7 -1.92111 0.00001 0.00000 0.02200 0.02174 -1.89937 D8 -0.50002 0.00009 0.00000 -0.03130 -0.03135 -0.53137 D9 3.11639 -0.00021 0.00000 -0.00802 -0.00818 3.10822 D10 1.06214 -0.00001 0.00000 0.01410 0.01375 1.07588 D11 0.53383 -0.00015 0.00000 -0.00644 -0.00632 0.52751 D12 -3.10840 0.00005 0.00000 0.00948 0.00996 -3.09844 D13 -1.07185 -0.00002 0.00000 0.01702 0.01734 -1.05452 D14 -2.78170 -0.00004 0.00000 0.00521 0.00507 -2.77663 D15 -0.14075 0.00016 0.00000 0.02114 0.02135 -0.11940 D16 1.89580 0.00009 0.00000 0.02867 0.02873 1.92452 D17 -0.23788 0.00044 0.00000 0.06721 0.06649 -0.17139 D18 -2.94768 0.00016 0.00000 0.09029 0.08986 -2.85782 D19 1.73948 0.00036 0.00000 0.06649 0.06517 1.80465 D20 1.04947 -0.00014 0.00000 -0.04376 -0.04376 1.00571 D21 -0.89857 -0.00015 0.00000 -0.04415 -0.04439 -0.94296 D22 3.13995 -0.00011 0.00000 -0.05066 -0.05076 3.08919 D23 1.49940 0.00000 0.00000 0.01471 0.01507 1.51447 D24 -3.14029 -0.00006 0.00000 -0.05023 -0.04993 3.09296 D25 1.19485 -0.00008 0.00000 -0.05063 -0.05056 1.14429 D26 -1.04981 -0.00004 0.00000 -0.05714 -0.05694 -1.10675 D27 -2.69037 0.00007 0.00000 0.00824 0.00890 -2.68147 D28 -1.24041 -0.00003 0.00000 -0.04419 -0.04371 -1.28412 D29 3.09474 -0.00005 0.00000 -0.04459 -0.04434 3.05040 D30 0.85007 -0.00001 0.00000 -0.05110 -0.05071 0.79936 D31 -0.79048 0.00010 0.00000 0.01428 0.01512 -0.77537 D32 0.14756 -0.00008 0.00000 0.03402 0.03381 0.18137 D33 2.83247 0.00011 0.00000 0.04758 0.04772 2.88020 D34 -1.82935 -0.00006 0.00000 0.02960 0.02998 -1.79937 D35 -1.02888 0.00008 0.00000 -0.03083 -0.03063 -1.05951 D36 -3.10665 -0.00003 0.00000 -0.03972 -0.03964 3.13689 D37 0.92711 0.00000 0.00000 -0.04305 -0.04267 0.88444 D38 -1.48693 0.00002 0.00000 -0.00427 -0.00445 -1.49138 D39 -3.12041 0.00004 0.00000 -0.02644 -0.02635 3.13642 D40 1.08499 -0.00008 0.00000 -0.03533 -0.03536 1.04963 D41 -1.16443 -0.00005 0.00000 -0.03865 -0.03839 -1.20281 D42 2.70472 -0.00002 0.00000 0.00013 -0.00017 2.70455 D43 1.25443 0.00004 0.00000 -0.02327 -0.02316 1.23128 D44 -0.82334 -0.00008 0.00000 -0.03216 -0.03217 -0.85551 D45 -3.07276 -0.00005 0.00000 -0.03548 -0.03519 -3.10796 D46 0.79638 -0.00002 0.00000 0.00329 0.00303 0.79941 D47 -1.08993 0.00002 0.00000 -0.03466 -0.03462 -1.12455 D48 1.06294 0.00002 0.00000 -0.03245 -0.03255 1.03039 D49 3.13345 -0.00005 0.00000 -0.03538 -0.03538 3.09806 D50 -1.01126 -0.00022 0.00000 -0.09882 -0.09958 -1.11085 D51 1.14431 -0.00026 0.00000 -0.10321 -0.10407 1.04024 D52 -3.07849 -0.00014 0.00000 -0.10550 -0.10598 3.09871 D53 -2.97808 -0.00010 0.00000 -0.00047 -0.00088 -2.97897 D54 0.17349 -0.00009 0.00000 0.00496 0.00495 0.17844 D55 2.26432 0.00009 0.00000 0.02027 0.02047 2.28479 D56 1.88370 -0.00010 0.00000 -0.02691 -0.02751 1.85619 D57 -2.76426 -0.00001 0.00000 -0.03393 -0.03453 -2.79879 D58 -0.10866 0.00012 0.00000 0.00301 0.00286 -0.10579 D59 -1.24654 -0.00008 0.00000 -0.02060 -0.02064 -1.26718 D60 0.38868 0.00001 0.00000 -0.02762 -0.02766 0.36102 D61 3.04429 0.00014 0.00000 0.00933 0.00973 3.05402 D62 -2.08393 -0.00002 0.00000 -0.02114 -0.02043 -2.10436 D63 2.98109 -0.00004 0.00000 -0.00690 -0.00609 2.97500 D64 -0.16855 0.00001 0.00000 -0.01069 -0.01043 -0.17898 D65 -2.26890 -0.00008 0.00000 -0.01527 -0.01507 -2.28397 D66 -1.86408 -0.00005 0.00000 -0.00802 -0.00798 -1.87207 D67 0.09472 0.00008 0.00000 0.01252 0.01214 0.10687 D68 2.79438 -0.00001 0.00000 -0.02215 -0.02170 2.77268 D69 1.26825 0.00000 0.00000 -0.01231 -0.01287 1.25537 D70 -3.05613 0.00013 0.00000 0.00823 0.00726 -3.04887 D71 -0.35647 0.00005 0.00000 -0.02644 -0.02659 -0.38306 D72 2.05532 0.00011 0.00000 -0.07639 -0.07556 1.97976 D73 -0.01656 0.00011 0.00000 0.05002 0.04966 0.03310 D74 -1.83421 0.00010 0.00000 0.03003 0.03094 -1.80327 D75 1.78850 0.00016 0.00000 0.07086 0.07098 1.85947 D76 -0.91899 0.00008 0.00000 0.03875 0.03868 -0.88031 D77 1.82598 -0.00012 0.00000 0.01072 0.00981 1.83578 D78 0.00833 -0.00013 0.00000 -0.00926 -0.00892 -0.00059 D79 -2.65215 -0.00007 0.00000 0.03157 0.03112 -2.62103 D80 0.92354 -0.00015 0.00000 -0.00055 -0.00118 0.92237 D81 -1.84830 0.00008 0.00000 0.05307 0.05264 -1.79566 D82 2.61724 0.00007 0.00000 0.03308 0.03391 2.65115 D83 -0.04324 0.00014 0.00000 0.07392 0.07396 0.03071 D84 -2.75073 0.00005 0.00000 0.04180 0.04166 -2.70908 D85 0.89466 -0.00002 0.00000 0.04013 0.03968 0.93434 D86 -0.92298 -0.00003 0.00000 0.02014 0.02095 -0.90203 D87 2.69972 0.00003 0.00000 0.06098 0.06099 2.76071 D88 -0.00777 -0.00005 0.00000 0.02886 0.02869 0.02092 D89 2.97941 -0.00025 0.00000 0.03806 0.03801 3.01742 D90 -0.55044 -0.00005 0.00000 -0.00398 -0.00399 -0.55443 D91 -1.77146 -0.00018 0.00000 0.02075 0.02105 -1.75041 D92 0.98187 0.00002 0.00000 -0.02130 -0.02095 0.96092 D93 1.68836 -0.00009 0.00000 0.03007 0.03060 1.71896 D94 -1.84150 0.00011 0.00000 -0.01198 -0.01139 -1.85289 D95 -2.99002 0.00003 0.00000 0.09081 0.09105 -2.89897 D96 0.52608 0.00018 0.00000 -0.02165 -0.02246 0.50362 D97 -1.70946 0.00003 0.00000 0.07022 0.07015 -1.63930 D98 1.80664 0.00018 0.00000 -0.04224 -0.04336 1.76328 D99 1.77715 -0.00003 0.00000 0.04452 0.04479 1.82194 D100 -0.98994 0.00012 0.00000 -0.06794 -0.06872 -1.05866 D101 0.08159 -0.00004 0.00000 0.08604 0.08477 0.16636 D102 -0.30343 -0.00013 0.00000 0.15953 0.15955 -0.14388 D103 0.05649 -0.00003 0.00000 0.04721 0.04667 0.10316 D104 -2.06536 0.00004 0.00000 0.08608 0.08531 -1.98005 D105 -2.45038 -0.00005 0.00000 0.15958 0.16009 -2.29029 D106 -2.09046 0.00005 0.00000 0.04726 0.04721 -2.04325 D107 2.09408 0.00004 0.00000 0.09187 0.09084 2.18491 D108 1.70906 -0.00005 0.00000 0.16537 0.16562 1.87467 D109 2.06898 0.00005 0.00000 0.05305 0.05273 2.12172 D110 -0.08285 0.00002 0.00000 0.02899 0.02909 -0.05376 D111 0.27238 0.00004 0.00000 0.06136 0.06165 0.33403 D112 -0.07006 0.00006 0.00000 0.02035 0.02043 -0.04962 D113 2.06502 0.00001 0.00000 0.02947 0.02942 2.09444 D114 2.42025 0.00003 0.00000 0.06184 0.06197 2.48223 D115 2.07782 0.00005 0.00000 0.02083 0.02076 2.09857 D116 -2.10194 0.00008 0.00000 0.03501 0.03500 -2.06694 D117 -1.74671 0.00011 0.00000 0.06738 0.06756 -1.67915 D118 -2.08915 0.00013 0.00000 0.02637 0.02634 -2.06281 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.169012 0.001800 NO RMS Displacement 0.035156 0.001200 NO Predicted change in Energy=-2.689271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696527 -0.698052 0.232669 2 1 0 -1.219898 -1.531668 -0.189712 3 6 0 0.680591 -0.717348 0.233578 4 1 0 1.180530 -1.564971 -0.189153 5 6 0 -1.403581 0.443834 0.582563 6 1 0 -0.985616 1.128038 1.289275 7 6 0 1.418348 0.401467 0.589757 8 1 0 1.019980 1.097146 1.296364 9 8 0 2.775377 0.497493 0.576992 10 8 0 -2.760862 0.577840 0.578689 11 6 0 1.170786 0.962016 -2.099315 12 6 0 -1.119356 0.928500 -2.123111 13 8 0 0.039355 0.382974 -2.669163 14 8 0 -2.198756 0.699033 -2.584134 15 8 0 2.265828 0.757276 -2.540264 16 6 0 0.697150 1.762223 -0.948589 17 1 0 1.320225 2.533507 -0.555320 18 6 0 -0.694052 1.744551 -0.958315 19 1 0 -1.341634 2.511963 -0.597227 20 6 0 -3.622801 -0.433896 -0.006030 21 1 0 -3.445095 -0.518651 -1.063860 22 1 0 -3.478008 -1.385760 0.487794 23 1 0 -4.625421 -0.084413 0.174633 24 6 0 3.605100 -0.524724 -0.034440 25 1 0 3.501168 -1.462072 0.495864 26 1 0 3.362389 -0.640433 -1.075441 27 1 0 4.612884 -0.159367 0.068350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071092 0.000000 3 C 1.377253 2.110485 0.000000 4 H 2.110171 2.400658 1.071030 0.000000 5 C 1.387896 2.129027 2.411205 3.362807 0.000000 6 H 2.129458 3.052266 2.701146 3.759020 1.068772 7 C 2.410218 3.362280 1.386685 2.128412 2.822257 8 H 2.701958 3.759805 2.130044 3.052770 2.609594 9 O 3.688089 4.546158 2.445793 2.717402 4.179307 10 O 2.451348 2.723056 3.693266 4.551460 1.363885 11 C 3.417722 3.947202 2.915980 3.167724 3.753444 12 C 2.893813 3.130586 3.391550 3.904750 2.763396 13 O 3.182887 3.376277 3.169826 3.353688 3.558018 14 O 3.484668 3.415764 4.270395 4.720299 3.274965 15 O 4.310763 4.786924 3.518763 3.478280 4.828546 16 C 3.064418 3.885960 2.747010 3.446828 2.914730 17 H 3.889883 4.807447 3.405811 4.117174 3.616716 18 C 2.717491 3.406006 3.061241 3.880542 2.137663 19 H 3.377734 4.065937 3.899754 4.811365 2.381786 20 C 2.947853 2.648167 4.319368 4.938102 2.458004 21 H 3.044306 2.596506 4.329447 4.822479 2.793718 22 H 2.876573 2.362069 4.219639 4.710876 2.767606 23 H 3.976950 3.718183 5.343954 6.002787 3.290243 24 C 4.313395 4.931394 2.943075 2.642838 5.138646 25 H 4.274768 4.771092 2.929004 2.421817 5.262752 26 H 4.264888 4.751439 2.985211 2.529978 5.161307 27 H 5.339197 5.997595 3.975119 3.717941 6.068453 6 7 8 9 10 6 H 0.000000 7 C 2.606966 0.000000 8 H 2.005846 1.068625 0.000000 9 O 3.879433 1.360482 1.989597 0.000000 10 O 1.989761 4.182944 3.883233 5.536822 0.000000 11 C 4.019971 2.758008 3.401711 3.154855 4.772541 12 C 3.420830 3.751981 4.037079 4.758705 3.180759 13 O 4.156311 3.538718 4.146935 4.246935 4.292754 14 O 4.081550 4.821366 5.057373 5.897061 3.214670 15 O 5.037333 3.262185 4.048131 3.169292 5.918418 16 C 2.870876 2.176762 2.363549 2.871579 3.961463 17 H 3.270287 2.422070 2.362629 2.746807 4.665392 18 C 2.348778 2.943235 2.905273 3.993652 2.827596 19 H 2.366620 3.671597 3.341349 4.731454 2.671670 20 C 3.327491 5.144509 5.059223 6.491847 1.452049 21 H 3.781252 5.218634 5.302674 6.513004 2.090080 22 H 3.629542 5.213337 5.201010 6.531419 2.092436 23 H 3.995077 6.077462 5.875790 7.434535 2.019510 24 C 5.055543 2.455470 3.329316 1.451626 6.489764 25 H 5.241126 2.796379 3.653312 2.091232 6.586434 26 H 5.255903 2.763645 3.759191 2.090453 6.458679 27 H 5.872927 3.285036 3.999475 2.016585 7.428058 11 12 13 14 15 11 C 0.000000 12 C 2.290511 0.000000 13 O 1.392894 1.392259 0.000000 14 O 3.414384 1.195952 2.261916 0.000000 15 O 1.198112 3.415085 2.261393 4.465179 0.000000 16 C 1.479470 2.318252 2.301173 3.491654 2.450326 17 H 2.208130 3.314450 3.276241 4.456973 2.826511 18 C 2.322038 1.484444 2.306249 2.449598 3.498309 19 H 3.312228 2.210223 3.276072 2.822973 4.457365 20 C 5.413768 3.550407 4.601189 3.155638 6.520520 21 H 4.956904 2.936890 3.940980 2.312434 6.035098 22 H 5.815193 4.211397 5.046449 3.926778 6.837646 23 H 6.313625 4.312552 5.483225 3.756765 7.454423 24 C 3.521362 5.366088 4.525508 6.456258 3.117103 25 H 4.247568 5.824355 5.040411 6.829780 3.958491 26 H 2.901601 4.862634 3.824901 5.915797 2.302552 27 H 4.219515 6.232539 5.357731 7.360092 3.626813 16 17 18 19 20 16 C 0.000000 17 H 1.066660 0.000000 18 C 1.391347 2.200492 0.000000 19 H 2.200501 2.662276 1.067084 0.000000 20 C 4.936935 5.791434 3.772274 3.772443 0.000000 21 H 4.730103 5.681775 3.563912 3.718457 1.075995 22 H 5.422632 6.282658 4.431760 4.575327 1.082068 23 H 5.744689 6.537357 4.481556 4.256782 1.077044 24 C 3.810770 3.852888 4.948319 5.831670 7.228527 25 H 4.510548 4.671847 5.476946 6.359287 7.215260 26 H 3.590592 3.809837 4.707078 5.682792 7.069595 27 H 4.478800 4.299086 5.730838 6.560128 8.240595 21 22 23 24 25 21 H 0.000000 22 H 1.777805 0.000000 23 H 1.765105 1.762989 0.000000 24 C 7.124956 7.154337 8.244941 0.000000 25 H 7.181459 6.979598 8.248792 1.081964 0.000000 26 H 6.808584 7.056221 8.104132 1.075166 1.778581 27 H 8.145061 8.194054 9.239220 1.076885 1.765141 26 27 26 H 0.000000 27 H 1.761652 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.702988 1.258363 -0.747399 2 1 0 1.218378 1.130552 -1.677602 3 6 0 -0.674210 1.268763 -0.753938 4 1 0 -1.182192 1.147602 -1.689021 5 6 0 1.419796 1.213987 0.440234 6 1 0 1.010152 1.659107 1.321331 7 6 0 -1.402293 1.241259 0.425908 8 1 0 -0.995552 1.680613 1.311057 9 8 0 -2.758657 1.200981 0.523712 10 8 0 2.777952 1.163324 0.554369 11 6 0 -1.164025 -1.483857 0.074376 12 6 0 1.125679 -1.500760 0.015966 13 8 0 -0.039527 -1.835698 -0.668501 14 8 0 2.201149 -1.863939 -0.360549 15 8 0 -2.262642 -1.831051 -0.254210 16 6 0 -0.679095 -0.659156 1.202889 17 1 0 -1.294769 -0.538240 2.065494 18 6 0 0.711882 -0.665832 1.171493 19 1 0 1.366633 -0.577044 2.009400 20 6 0 3.629842 0.939547 -0.600037 21 1 0 3.446337 -0.032001 -1.024522 22 1 0 3.480771 1.717807 -1.336896 23 1 0 4.635780 0.993651 -0.219004 24 6 0 -3.598572 0.959356 -0.635330 25 1 0 -3.498646 1.766760 -1.348603 26 1 0 -3.361812 0.012846 -1.087044 27 1 0 -4.603235 0.939393 -0.248116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0344534 0.4936371 0.3874839 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8161961712 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630550099 A.U. after 14 cycles Convg = 0.5973D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002258797 0.000466031 0.000299871 2 1 0.000316804 0.000032375 -0.000189057 3 6 0.001742557 0.001048207 -0.000171404 4 1 -0.000184259 0.000097552 -0.000202418 5 6 0.002682679 0.000825336 -0.001111127 6 1 0.000150635 0.000448552 -0.000150262 7 6 -0.003125388 0.000280750 -0.000052255 8 1 0.000040484 0.000450531 -0.000335122 9 8 0.001699598 -0.000395707 -0.000397323 10 8 -0.002340238 -0.001506954 0.000069986 11 6 0.004774901 -0.001057065 -0.001070166 12 6 -0.001952934 -0.000342702 -0.000047126 13 8 -0.001482518 0.001801991 0.000900695 14 8 0.002233300 0.000365925 0.000890706 15 8 -0.004960079 0.001740742 0.002299578 16 6 0.001136185 -0.001985205 -0.000325328 17 1 -0.000066783 0.000084169 0.000063437 18 6 0.000709513 -0.002366855 -0.001187968 19 1 0.000176802 0.000127029 0.000057286 20 6 -0.000111111 -0.000256300 -0.000187641 21 1 0.000189893 0.000245723 0.000501081 22 1 -0.000117889 -0.000158597 0.000287016 23 1 0.000108000 0.000343019 -0.000211838 24 6 0.000638386 0.000040759 -0.000030989 25 1 -0.000151489 -0.000095856 0.000282705 26 1 0.000108892 -0.000078624 0.000135074 27 1 0.000042853 -0.000154827 -0.000117414 ------------------------------------------------------------------- Cartesian Forces: Max 0.004960079 RMS 0.001260215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004725095 RMS 0.000537869 Search for a saddle point. Step number 54 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 34 35 38 39 40 45 46 47 51 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05741 -0.00187 0.00120 0.00152 0.00215 Eigenvalues --- 0.00571 0.00819 0.00982 0.01309 0.01586 Eigenvalues --- 0.01720 0.01961 0.01969 0.02069 0.02218 Eigenvalues --- 0.02582 0.02725 0.03250 0.03572 0.03729 Eigenvalues --- 0.03756 0.04147 0.04468 0.04569 0.04736 Eigenvalues --- 0.04818 0.04879 0.05053 0.05230 0.05666 Eigenvalues --- 0.05774 0.05997 0.07054 0.08252 0.08782 Eigenvalues --- 0.09436 0.10454 0.10728 0.11271 0.11510 Eigenvalues --- 0.12222 0.12617 0.14169 0.14280 0.14679 Eigenvalues --- 0.15375 0.16154 0.16570 0.17461 0.17691 Eigenvalues --- 0.20863 0.23898 0.26119 0.31204 0.31847 Eigenvalues --- 0.33609 0.34177 0.36339 0.36541 0.38984 Eigenvalues --- 0.40038 0.40067 0.40177 0.40346 0.40573 Eigenvalues --- 0.40657 0.40775 0.40938 0.41190 0.41618 Eigenvalues --- 0.45064 0.50508 0.54242 0.67572 0.78719 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D33 1 0.54980 0.52396 -0.17115 0.15961 0.14027 D11 D18 R28 D82 D8 1 -0.14017 -0.12973 0.12907 0.12606 0.12322 RFO step: Lambda0=3.932448848D-05 Lambda=-1.92316864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.02758315 RMS(Int)= 0.00146506 Iteration 2 RMS(Cart)= 0.00128980 RMS(Int)= 0.00063537 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00063536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02407 -0.00011 0.00000 -0.00111 -0.00111 2.02296 R2 2.60263 0.00091 0.00000 0.01086 0.01132 2.61395 R3 2.62274 -0.00116 0.00000 -0.00825 -0.00805 2.61470 R4 2.02395 -0.00008 0.00000 -0.00068 -0.00068 2.02328 R5 2.62046 -0.00098 0.00000 -0.01152 -0.01125 2.60920 R6 2.01969 0.00025 0.00000 0.00036 0.00036 2.02005 R7 2.57737 0.00176 0.00000 0.01592 0.01616 2.59353 R8 4.03960 -0.00109 0.00000 -0.02010 -0.02051 4.01909 R9 2.01941 0.00006 0.00000 -0.00071 -0.00071 2.01870 R10 2.57094 0.00181 0.00000 0.01582 0.01710 2.58804 R11 4.11348 -0.00146 0.00000 0.01604 0.01606 4.12954 R12 2.74317 0.00016 0.00000 -0.00374 -0.00326 2.73992 R13 2.74398 -0.00061 0.00000 -0.00482 -0.00467 2.73931 R14 2.63219 0.00019 0.00000 0.00882 0.00856 2.64075 R15 2.26410 -0.00473 0.00000 -0.01331 -0.01376 2.25035 R16 2.79579 -0.00174 0.00000 -0.01547 -0.01541 2.78038 R17 5.48323 -0.00019 0.00000 0.15053 0.15057 5.63380 R18 2.63099 -0.00127 0.00000 -0.01271 -0.01286 2.61813 R19 2.26002 -0.00212 0.00000 -0.00295 -0.00291 2.25712 R20 2.80519 -0.00146 0.00000 -0.01168 -0.01151 2.79368 R21 5.54992 -0.00016 0.00000 0.05124 0.05101 5.60093 R22 4.36987 0.00017 0.00000 0.03550 0.03551 4.40538 R23 4.35119 0.00061 0.00000 0.10675 0.10736 4.45855 R24 2.01569 0.00005 0.00000 -0.00134 -0.00134 2.01435 R25 2.62927 0.00004 0.00000 -0.00526 -0.00546 2.62380 R26 6.78524 -0.00037 0.00000 0.18589 0.18501 6.97025 R27 2.01650 0.00000 0.00000 -0.00004 -0.00004 2.01645 R28 6.73482 0.00025 0.00000 0.03082 0.03077 6.76559 R29 2.03334 -0.00031 0.00000 -0.00109 -0.00112 2.03222 R30 2.04481 0.00025 0.00000 0.00041 0.00041 2.04522 R31 2.03532 -0.00002 0.00000 0.00036 0.00036 2.03568 R32 2.04462 0.00024 0.00000 0.00097 0.00097 2.04559 R33 2.03177 0.00000 0.00000 0.00020 0.00032 2.03209 R34 2.03502 -0.00002 0.00000 0.00057 0.00057 2.03558 A1 2.06911 -0.00012 0.00000 -0.00964 -0.00981 2.05930 A2 2.08382 0.00041 0.00000 0.00653 0.00630 2.09013 A3 2.11853 -0.00029 0.00000 0.00056 0.00082 2.11935 A4 2.06868 -0.00023 0.00000 -0.00854 -0.00872 2.05995 A5 2.11863 0.00022 0.00000 0.00359 0.00394 2.12258 A6 2.08469 0.00003 0.00000 0.00308 0.00287 2.08756 A7 2.08768 0.00018 0.00000 0.00004 0.00003 2.08772 A8 2.19827 -0.00053 0.00000 -0.00362 -0.00345 2.19482 A9 1.72117 -0.00019 0.00000 -0.00787 -0.00855 1.71262 A10 1.90515 0.00031 0.00000 0.00571 0.00563 1.91077 A11 1.52808 -0.00019 0.00000 0.00218 0.00243 1.53051 A12 1.84261 0.00056 0.00000 0.00287 0.00311 1.84572 A13 2.09065 0.00023 0.00000 0.00880 0.00859 2.09925 A14 2.19594 -0.00030 0.00000 -0.00307 -0.00319 2.19275 A15 1.71790 -0.00019 0.00000 -0.00685 -0.00785 1.71005 A16 1.90932 0.00018 0.00000 -0.00030 -0.00031 1.90901 A17 1.50758 -0.00010 0.00000 -0.01087 -0.01030 1.49729 A18 1.85430 0.00013 0.00000 0.00637 0.00762 1.86192 A19 2.12278 0.00015 0.00000 0.01578 0.01411 2.13689 A20 2.12165 0.00018 0.00000 0.00792 0.00798 2.12962 A21 2.11859 0.00113 0.00000 0.00430 0.00384 2.12243 A22 1.85773 -0.00065 0.00000 -0.00513 -0.00483 1.85289 A23 2.12740 0.00016 0.00000 -0.01002 -0.00927 2.11814 A24 2.30674 -0.00047 0.00000 0.00087 0.00102 2.30776 A25 2.12325 0.00020 0.00000 0.00635 0.00623 2.12948 A26 1.85950 -0.00060 0.00000 -0.00303 -0.00300 1.85650 A27 2.22364 0.00007 0.00000 0.02058 0.02028 2.24392 A28 2.30036 0.00040 0.00000 -0.00321 -0.00316 2.29720 A29 1.93124 0.00081 0.00000 0.00168 0.00147 1.93271 A30 1.67649 0.00006 0.00000 -0.02197 -0.02270 1.65379 A31 1.56872 0.00002 0.00000 -0.00489 -0.00491 1.56381 A32 1.90528 -0.00010 0.00000 -0.00253 -0.00212 1.90316 A33 0.87725 0.00012 0.00000 -0.00603 -0.00635 0.87090 A34 2.08387 -0.00013 0.00000 0.00586 0.00593 2.08980 A35 1.88367 0.00007 0.00000 0.00100 0.00078 1.88446 A36 2.20910 0.00006 0.00000 0.00685 0.00671 2.21581 A37 1.63412 0.00005 0.00000 -0.01145 -0.01164 1.62249 A38 2.39419 -0.00009 0.00000 0.00109 0.00138 2.39558 A39 1.70723 -0.00023 0.00000 -0.00131 -0.00167 1.70556 A40 1.91195 0.00022 0.00000 0.00612 0.00608 1.91803 A41 1.56304 -0.00006 0.00000 -0.01133 -0.01114 1.55191 A42 0.90043 -0.00015 0.00000 0.00248 0.00250 0.90293 A43 1.87438 0.00040 0.00000 0.00380 0.00385 1.87823 A44 2.07945 -0.00024 0.00000 -0.00590 -0.00589 2.07356 A45 2.20844 -0.00015 0.00000 0.00532 0.00529 2.21373 A46 2.46564 0.00012 0.00000 0.02542 0.02540 2.49104 A47 1.56906 0.00003 0.00000 -0.03089 -0.03083 1.53823 A48 1.93129 -0.00056 0.00000 0.00234 0.00221 1.93350 A49 1.92807 0.00029 0.00000 0.00169 0.00167 1.92973 A50 1.83273 -0.00004 0.00000 -0.00161 -0.00152 1.83121 A51 1.93615 0.00020 0.00000 0.00347 0.00347 1.93961 A52 1.92219 0.00009 0.00000 -0.00591 -0.00585 1.91634 A53 1.91076 0.00001 0.00000 -0.00037 -0.00037 1.91039 A54 2.03371 0.00028 0.00000 -0.01532 -0.01546 2.01825 A55 0.75106 -0.00070 0.00000 -0.00833 -0.00820 0.74286 A56 2.33765 -0.00014 0.00000 -0.00712 -0.00777 2.32988 A57 1.61916 0.00056 0.00000 -0.00957 -0.00946 1.60971 A58 1.92700 0.00022 0.00000 0.00200 0.00140 1.92839 A59 1.93326 -0.00069 0.00000 0.01123 0.01007 1.94333 A60 1.82946 0.00019 0.00000 -0.00372 -0.00239 1.82708 A61 1.93868 0.00018 0.00000 0.00015 0.00143 1.94011 A62 1.91456 -0.00007 0.00000 -0.00426 -0.00438 1.91019 A63 1.91791 0.00016 0.00000 -0.00579 -0.00663 1.91128 A64 2.04061 0.00026 0.00000 -0.05631 -0.05718 1.98343 A65 0.74185 -0.00138 0.00000 -0.03576 -0.03489 0.70695 A66 2.28914 -0.00079 0.00000 -0.03719 -0.04056 2.24858 A67 1.63218 0.00056 0.00000 -0.03858 -0.03855 1.59363 D1 0.00113 0.00000 0.00000 0.00514 0.00513 0.00626 D2 2.98162 0.00010 0.00000 -0.00800 -0.00771 2.97391 D3 -2.97548 -0.00006 0.00000 0.02235 0.02223 -2.95325 D4 0.00501 0.00004 0.00000 0.00921 0.00940 0.01440 D5 2.77657 0.00026 0.00000 0.02399 0.02417 2.80074 D6 0.13297 0.00026 0.00000 0.01697 0.01695 0.14992 D7 -1.89937 -0.00004 0.00000 0.02201 0.02210 -1.87727 D8 -0.53137 0.00026 0.00000 0.00513 0.00527 -0.52609 D9 3.10822 0.00027 0.00000 -0.00189 -0.00194 3.10627 D10 1.07588 -0.00003 0.00000 0.00315 0.00320 1.07908 D11 0.52751 -0.00041 0.00000 -0.01560 -0.01565 0.51186 D12 -3.09844 -0.00007 0.00000 -0.00124 -0.00197 -3.10041 D13 -1.05452 -0.00022 0.00000 -0.00039 -0.00038 -1.05489 D14 -2.77663 -0.00033 0.00000 -0.02990 -0.02973 -2.80637 D15 -0.11940 0.00001 0.00000 -0.01554 -0.01605 -0.13544 D16 1.92452 -0.00014 0.00000 -0.01469 -0.01445 1.91007 D17 -0.17139 0.00002 0.00000 0.01441 0.01470 -0.15669 D18 -2.85782 0.00003 0.00000 0.00905 0.00914 -2.84869 D19 1.80465 -0.00006 0.00000 0.00393 0.00364 1.80829 D20 1.00571 0.00022 0.00000 -0.01817 -0.01825 0.98746 D21 -0.94296 -0.00019 0.00000 -0.02354 -0.02352 -0.96647 D22 3.08919 -0.00005 0.00000 -0.02597 -0.02596 3.06323 D23 1.51447 -0.00014 0.00000 0.00450 0.00455 1.51901 D24 3.09296 0.00036 0.00000 -0.01809 -0.01817 3.07479 D25 1.14429 -0.00004 0.00000 -0.02346 -0.02343 1.12085 D26 -1.10675 0.00009 0.00000 -0.02589 -0.02588 -1.13263 D27 -2.68147 0.00000 0.00000 0.00458 0.00463 -2.67685 D28 -1.28412 0.00066 0.00000 -0.01139 -0.01146 -1.29558 D29 3.05040 0.00025 0.00000 -0.01677 -0.01672 3.03367 D30 0.79936 0.00039 0.00000 -0.01919 -0.01917 0.78019 D31 -0.77537 0.00030 0.00000 0.01127 0.01134 -0.76403 D32 0.18137 -0.00035 0.00000 -0.04867 -0.04724 0.13413 D33 2.88020 -0.00001 0.00000 -0.03329 -0.03257 2.84762 D34 -1.79937 -0.00001 0.00000 -0.04307 -0.04128 -1.84065 D35 -1.05951 -0.00001 0.00000 -0.01319 -0.01292 -1.07243 D36 3.13689 0.00012 0.00000 -0.01723 -0.01725 3.11964 D37 0.88444 0.00007 0.00000 -0.02185 -0.02183 0.86262 D38 -1.49138 0.00016 0.00000 -0.02762 -0.02788 -1.51926 D39 3.13642 -0.00023 0.00000 -0.02054 -0.02026 3.11615 D40 1.04963 -0.00011 0.00000 -0.02459 -0.02460 1.02503 D41 -1.20281 -0.00015 0.00000 -0.02920 -0.02917 -1.23199 D42 2.70455 -0.00007 0.00000 -0.03497 -0.03522 2.66932 D43 1.23128 -0.00039 0.00000 -0.01734 -0.01719 1.21409 D44 -0.85551 -0.00027 0.00000 -0.02138 -0.02152 -0.87703 D45 -3.10796 -0.00032 0.00000 -0.02599 -0.02610 -3.13406 D46 0.79941 -0.00023 0.00000 -0.03176 -0.03215 0.76726 D47 -1.12455 -0.00025 0.00000 0.09261 0.09452 -1.03003 D48 1.03039 -0.00034 0.00000 0.10203 0.10445 1.13484 D49 3.09806 -0.00039 0.00000 0.09872 0.10031 -3.08481 D50 -1.11085 0.00037 0.00000 -0.01720 -0.01712 -1.12797 D51 1.04024 0.00044 0.00000 -0.00997 -0.00998 1.03026 D52 3.09871 0.00057 0.00000 -0.01047 -0.01045 3.08826 D53 -2.97897 0.00001 0.00000 0.01015 0.00987 -2.96910 D54 0.17844 -0.00016 0.00000 0.00769 0.00763 0.18607 D55 2.28479 -0.00007 0.00000 0.03224 0.03228 2.31707 D56 1.85619 0.00012 0.00000 -0.01398 -0.01356 1.84263 D57 -2.79879 0.00016 0.00000 -0.03136 -0.03151 -2.83030 D58 -0.10579 0.00018 0.00000 -0.00286 -0.00265 -0.10845 D59 -1.26718 -0.00010 0.00000 -0.01686 -0.01616 -1.28335 D60 0.36102 -0.00006 0.00000 -0.03423 -0.03411 0.32691 D61 3.05402 -0.00003 0.00000 -0.00573 -0.00526 3.04876 D62 -2.10436 -0.00012 0.00000 0.08010 0.08037 -2.02398 D63 2.97500 0.00004 0.00000 -0.01674 -0.01660 2.95840 D64 -0.17898 0.00017 0.00000 -0.00867 -0.00873 -0.18771 D65 -2.28397 -0.00008 0.00000 -0.01588 -0.01585 -2.29982 D66 -1.87207 -0.00038 0.00000 -0.00050 -0.00011 -1.87217 D67 0.10687 -0.00012 0.00000 0.00671 0.00693 0.11380 D68 2.77268 -0.00014 0.00000 0.01441 0.01471 2.78739 D69 1.25537 -0.00023 0.00000 0.00881 0.00892 1.26430 D70 -3.04887 0.00003 0.00000 0.01601 0.01596 -3.03292 D71 -0.38306 0.00001 0.00000 0.02371 0.02373 -0.35933 D72 1.97976 0.00016 0.00000 -0.03325 -0.03343 1.94633 D73 0.03310 -0.00005 0.00000 0.02662 0.02671 0.05981 D74 -1.80327 -0.00006 0.00000 0.02382 0.02427 -1.77900 D75 1.85947 -0.00003 0.00000 0.01940 0.01968 1.87916 D76 -0.88031 -0.00003 0.00000 0.02756 0.02791 -0.85241 D77 1.83578 0.00001 0.00000 0.00104 0.00042 1.83620 D78 -0.00059 0.00000 0.00000 -0.00176 -0.00201 -0.00260 D79 -2.62103 0.00003 0.00000 -0.00619 -0.00660 -2.62763 D80 0.92237 0.00003 0.00000 0.00198 0.00162 0.92399 D81 -1.79566 -0.00003 0.00000 0.03166 0.03152 -1.76414 D82 2.65115 -0.00003 0.00000 0.02886 0.02909 2.68024 D83 0.03071 0.00000 0.00000 0.02443 0.02450 0.05522 D84 -2.70908 0.00000 0.00000 0.03260 0.03272 -2.67635 D85 0.93434 0.00006 0.00000 0.01418 0.01405 0.94839 D86 -0.90203 0.00006 0.00000 0.01138 0.01162 -0.89042 D87 2.76071 0.00009 0.00000 0.00696 0.00703 2.76774 D88 0.02092 0.00009 0.00000 0.01512 0.01525 0.03617 D89 3.01742 0.00011 0.00000 -0.02146 -0.02288 2.99454 D90 -0.55443 -0.00031 0.00000 0.05450 0.05614 -0.49829 D91 -1.75041 0.00010 0.00000 -0.01894 -0.02017 -1.77058 D92 0.96092 -0.00031 0.00000 0.05702 0.05885 1.01977 D93 1.71896 0.00002 0.00000 -0.00730 -0.00859 1.71038 D94 -1.85289 -0.00039 0.00000 0.06866 0.07043 -1.78246 D95 -2.89897 -0.00010 0.00000 0.03040 0.03062 -2.86835 D96 0.50362 0.00006 0.00000 -0.01027 -0.01044 0.49318 D97 -1.63930 -0.00004 0.00000 0.01527 0.01523 -1.62408 D98 1.76328 0.00012 0.00000 -0.02539 -0.02583 1.73745 D99 1.82194 0.00000 0.00000 0.02035 0.02047 1.84241 D100 -1.05866 0.00015 0.00000 -0.02032 -0.02058 -1.07924 D101 0.16636 0.00003 0.00000 0.02743 0.02732 0.19367 D102 -0.14388 0.00031 0.00000 0.05423 0.05406 -0.08983 D103 0.10316 0.00024 0.00000 0.01185 0.01186 0.11502 D104 -1.98005 -0.00008 0.00000 0.02121 0.02118 -1.95887 D105 -2.29029 0.00020 0.00000 0.04801 0.04792 -2.24237 D106 -2.04325 0.00012 0.00000 0.00563 0.00572 -2.03753 D107 2.18491 -0.00029 0.00000 0.02333 0.02329 2.20820 D108 1.87467 -0.00001 0.00000 0.05013 0.05003 1.92470 D109 2.12172 -0.00009 0.00000 0.00776 0.00783 2.12955 D110 -0.05376 0.00016 0.00000 -0.09540 -0.09453 -0.14829 D111 0.33403 -0.00058 0.00000 -0.15558 -0.15293 0.18110 D112 -0.04962 -0.00006 0.00000 -0.05990 -0.06026 -0.10988 D113 2.09444 0.00008 0.00000 -0.08479 -0.08450 2.00994 D114 2.48223 -0.00066 0.00000 -0.14497 -0.14290 2.33933 D115 2.09857 -0.00013 0.00000 -0.04929 -0.05022 2.04835 D116 -2.06694 0.00023 0.00000 -0.09397 -0.09350 -2.16045 D117 -1.67915 -0.00051 0.00000 -0.15415 -0.15190 -1.83106 D118 -2.06281 0.00001 0.00000 -0.05847 -0.05923 -2.12203 Item Value Threshold Converged? Maximum Force 0.004725 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.201332 0.001800 NO RMS Displacement 0.027834 0.001200 NO Predicted change in Energy=-5.543163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699156 -0.684434 0.218861 2 1 0 -1.215301 -1.513902 -0.218808 3 6 0 0.683939 -0.702387 0.209582 4 1 0 1.173168 -1.541966 -0.239972 5 6 0 -1.403598 0.451532 0.576346 6 1 0 -0.979702 1.136823 1.278750 7 6 0 1.424605 0.405058 0.572063 8 1 0 1.035800 1.105225 1.278998 9 8 0 2.791101 0.493341 0.549523 10 8 0 -2.769996 0.580122 0.579003 11 6 0 1.171472 0.979171 -2.088668 12 6 0 -1.116933 0.904963 -2.119192 13 8 0 0.045820 0.370003 -2.649569 14 8 0 -2.191966 0.666955 -2.582098 15 8 0 2.263901 0.793915 -2.524974 16 6 0 0.681967 1.779918 -0.955552 17 1 0 1.295350 2.551113 -0.549017 18 6 0 -0.705754 1.736470 -0.968083 19 1 0 -1.372652 2.490576 -0.614262 20 6 0 -3.638444 -0.433580 0.013773 21 1 0 -3.484857 -0.519215 -1.047157 22 1 0 -3.485317 -1.384090 0.508161 23 1 0 -4.638044 -0.083632 0.210669 24 6 0 3.627956 -0.542779 -0.023490 25 1 0 3.459347 -1.486838 0.478592 26 1 0 3.468930 -0.632874 -1.083178 27 1 0 4.636468 -0.212981 0.162153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070503 0.000000 3 C 1.383242 2.109309 0.000000 4 H 2.109855 2.388727 1.070671 0.000000 5 C 1.383638 2.128534 2.413266 3.358591 0.000000 6 H 2.125805 3.053609 2.700651 3.757297 1.068963 7 C 2.412904 3.358122 1.380730 2.124506 2.828588 8 H 2.708661 3.764400 2.129535 3.055121 2.621392 9 O 3.698430 4.546494 2.446520 2.717257 4.194993 10 O 2.452994 2.727364 3.702832 4.552200 1.372438 11 C 3.404633 3.925363 2.889166 3.126310 3.743219 12 C 2.857833 3.077668 3.354088 3.842329 2.748400 13 O 3.145588 3.323871 3.119610 3.276080 3.537512 14 O 3.449653 3.360825 4.235493 4.657146 3.262468 15 O 4.300448 4.769619 3.494710 3.444891 4.815180 16 C 3.059375 3.871906 2.742149 3.433401 2.908762 17 H 3.877687 4.789232 3.396257 4.106547 3.599861 18 C 2.696230 3.374310 3.044038 3.848199 2.126808 19 H 3.350878 4.027032 3.886297 4.783586 2.361399 20 C 2.957094 2.663234 4.335158 4.944140 2.468694 21 H 3.064348 2.612748 4.357959 4.836814 2.812429 22 H 2.887196 2.387113 4.235157 4.720817 2.776277 23 H 3.984454 3.734340 5.357832 6.008328 3.298752 24 C 4.336208 4.943517 2.957539 2.659177 5.163816 25 H 4.243166 4.726461 2.896657 2.397079 5.235940 26 H 4.367024 4.844105 3.071194 2.609207 5.260369 27 H 5.356712 6.006723 3.982996 3.731267 6.090610 6 7 8 9 10 6 H 0.000000 7 C 2.610667 0.000000 8 H 2.015750 1.068252 0.000000 9 O 3.894201 1.369530 1.996902 0.000000 10 O 2.001178 4.198259 3.905101 5.561853 0.000000 11 C 3.998989 2.733710 3.372754 3.133573 4.776074 12 C 3.408607 3.735261 4.027662 4.750180 3.180943 13 O 4.131755 3.504453 4.117554 4.217342 4.289132 14 O 4.073881 4.805924 5.051595 5.887966 3.214688 15 O 5.010675 3.232223 4.009407 3.133818 5.917813 16 C 2.857765 2.185259 2.360851 2.892919 3.963637 17 H 3.242963 2.424681 2.345121 2.771008 4.656638 18 C 2.341556 2.946716 2.912190 4.009550 2.826962 19 H 2.360202 3.685295 3.362183 4.762372 2.650715 20 C 3.336951 5.162313 5.081070 6.518072 1.449579 21 H 3.798435 5.251569 5.337242 6.554564 2.089011 22 H 3.636882 5.226133 5.218369 6.551327 2.091609 23 H 4.001722 6.093041 5.894678 7.459218 2.016394 24 C 5.074190 2.471403 3.336415 1.449901 6.523626 25 H 5.218142 2.779960 3.637722 2.091098 6.564078 26 H 5.338619 2.827788 3.810641 2.096073 6.569505 27 H 5.883037 3.296371 3.993722 2.013535 7.460461 11 12 13 14 15 11 C 0.000000 12 C 2.289812 0.000000 13 O 1.397422 1.385452 0.000000 14 O 3.413747 1.194414 2.258410 0.000000 15 O 1.190833 3.406909 2.261661 4.458041 0.000000 16 C 1.471314 2.314227 2.293957 3.484800 2.436761 17 H 2.203831 3.315776 3.275803 4.454755 2.816068 18 C 2.313696 1.478352 2.293358 2.440847 3.482983 19 H 3.306174 2.200994 3.263644 2.805218 4.444547 20 C 5.436122 3.563601 4.616594 3.168915 6.541381 21 H 5.001131 2.963884 3.977954 2.331225 6.079184 22 H 5.832170 4.213311 5.051438 3.928007 6.855444 23 H 6.337743 4.336334 5.506844 3.787641 7.476007 24 C 3.551845 5.385341 4.534442 6.471586 3.147192 25 H 4.231594 5.780271 4.988528 6.778199 3.956302 26 H 2.981277 4.946555 3.895770 5.998504 2.359364 27 H 4.300420 6.289353 5.414767 7.411660 3.723381 16 17 18 19 20 16 C 0.000000 17 H 1.065951 0.000000 18 C 1.388457 2.200835 0.000000 19 H 2.200676 2.669486 1.067061 0.000000 20 C 4.950264 5.793742 3.778073 3.752190 0.000000 21 H 4.759919 5.703108 3.580194 3.702385 1.075405 22 H 5.433199 6.281578 4.432061 4.553704 1.082283 23 H 5.756336 6.536373 4.490561 4.239086 1.077233 24 C 3.865554 3.910165 4.986810 5.878464 7.267316 25 H 4.521316 4.695094 5.461744 6.353138 7.190553 26 H 3.688497 3.891985 4.801564 5.780721 7.194288 27 H 4.567164 4.394206 5.798028 6.634875 8.279182 21 22 23 24 25 21 H 0.000000 22 H 1.779613 0.000000 23 H 1.761164 1.763086 0.000000 24 C 7.186137 7.182556 8.282054 0.000000 25 H 7.175387 6.945487 8.222440 1.082480 0.000000 26 H 6.954809 7.173439 8.227924 1.075334 1.780019 27 H 8.216577 8.213075 9.275541 1.077184 1.763082 26 27 26 H 0.000000 27 H 1.757926 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.709622 1.242588 -0.734828 2 1 0 1.217877 1.100846 -1.666257 3 6 0 -0.673585 1.246205 -0.744073 4 1 0 -1.170804 1.101270 -1.681146 5 6 0 1.423123 1.201777 0.449952 6 1 0 1.008120 1.640574 1.331946 7 6 0 -1.405264 1.226263 0.426680 8 1 0 -1.007481 1.660636 1.317887 9 8 0 -2.771348 1.182218 0.513208 10 8 0 2.790230 1.155468 0.561575 11 6 0 -1.167354 -1.475992 0.088465 12 6 0 1.120314 -1.490980 -0.009465 13 8 0 -0.049195 -1.809618 -0.680433 14 8 0 2.190693 -1.854384 -0.395276 15 8 0 -2.263855 -1.821593 -0.221904 16 6 0 -0.665320 -0.672999 1.214489 17 1 0 -1.271366 -0.540958 2.081394 18 6 0 0.722003 -0.676958 1.158542 19 1 0 1.395720 -0.595004 1.981954 20 6 0 3.648816 0.952487 -0.588602 21 1 0 3.487343 -0.019983 -1.018398 22 1 0 3.493621 1.733625 -1.321456 23 1 0 4.651780 1.018169 -0.201070 24 6 0 -3.618179 0.987242 -0.647428 25 1 0 -3.451559 1.772013 -1.374156 26 1 0 -3.467069 0.015960 -1.083456 27 1 0 -4.623440 1.058318 -0.267001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0445798 0.4905986 0.3870458 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.6303377019 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630191409 A.U. after 13 cycles Convg = 0.7846D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003195243 -0.001027976 -0.000403847 2 1 -0.000823525 -0.000129159 0.000186314 3 6 -0.003345989 -0.000948652 -0.000379866 4 1 0.000557566 -0.000146636 0.000313987 5 6 -0.004215160 -0.001150557 0.000440932 6 1 -0.001117680 0.000486715 0.000069093 7 6 0.005556051 -0.001039621 0.001305929 8 1 0.000360556 0.000159333 0.000020635 9 8 -0.005730194 0.001856205 -0.000047187 10 8 0.005084390 0.001134841 0.001314985 11 6 -0.004747754 -0.000304319 0.000691547 12 6 -0.000721576 0.000870487 -0.000885256 13 8 0.001984838 -0.000811585 -0.002322206 14 8 -0.001274278 -0.001193297 -0.000354092 15 8 0.006191937 -0.001232715 -0.002797350 16 6 -0.000759046 0.000369805 0.001347169 17 1 -0.000216660 0.000734141 -0.000236600 18 6 -0.000258219 0.003002821 0.001485831 19 1 0.000755365 0.000710723 0.000369665 20 6 -0.000552120 -0.000689813 -0.000339398 21 1 0.001026027 -0.000209222 -0.000084290 22 1 0.000029350 -0.000189124 -0.000144942 23 1 0.000030975 0.000210742 0.000187210 24 6 0.001144904 -0.000711753 0.000431269 25 1 -0.000170564 -0.000065214 -0.000311924 26 1 -0.002045840 0.000254004 -0.000052508 27 1 0.000061402 0.000059826 0.000194899 ------------------------------------------------------------------- Cartesian Forces: Max 0.006191937 RMS 0.001773728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005568611 RMS 0.000789425 Search for a saddle point. Step number 55 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 31 32 35 38 41 46 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05762 -0.00070 0.00076 0.00165 0.00179 Eigenvalues --- 0.00432 0.00835 0.00999 0.01302 0.01601 Eigenvalues --- 0.01745 0.01959 0.01967 0.02075 0.02170 Eigenvalues --- 0.02559 0.02770 0.03228 0.03556 0.03712 Eigenvalues --- 0.03783 0.04140 0.04484 0.04567 0.04733 Eigenvalues --- 0.04840 0.04852 0.05084 0.05235 0.05661 Eigenvalues --- 0.05789 0.05966 0.07104 0.08238 0.08797 Eigenvalues --- 0.09402 0.10405 0.10690 0.11259 0.11501 Eigenvalues --- 0.12189 0.12601 0.14136 0.14256 0.14651 Eigenvalues --- 0.15287 0.16091 0.16441 0.17461 0.17655 Eigenvalues --- 0.20797 0.23811 0.26206 0.31507 0.31848 Eigenvalues --- 0.33566 0.34189 0.36368 0.36563 0.38949 Eigenvalues --- 0.40038 0.40068 0.40177 0.40347 0.40573 Eigenvalues --- 0.40656 0.40775 0.40938 0.41189 0.41611 Eigenvalues --- 0.45053 0.50496 0.54223 0.67295 0.78368 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D11 1 0.54342 0.52590 -0.17205 0.15870 -0.14200 D18 D82 R26 D33 R28 1 -0.13167 0.13038 0.12849 0.12790 0.12125 RFO step: Lambda0=4.766006125D-05 Lambda=-9.15666681D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.01893468 RMS(Int)= 0.00043057 Iteration 2 RMS(Cart)= 0.00039871 RMS(Int)= 0.00024729 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00024729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02296 0.00042 0.00000 0.00010 0.00010 2.02306 R2 2.61395 -0.00198 0.00000 -0.00075 -0.00060 2.61335 R3 2.61470 0.00110 0.00000 -0.00300 -0.00291 2.61178 R4 2.02328 0.00024 0.00000 -0.00017 -0.00017 2.02310 R5 2.60920 0.00144 0.00000 0.00152 0.00158 2.61079 R6 2.02005 -0.00009 0.00000 -0.00051 -0.00051 2.01954 R7 2.59353 -0.00417 0.00000 -0.00506 -0.00508 2.58845 R8 4.01909 0.00166 0.00000 0.05495 0.05470 4.07378 R9 2.01870 -0.00001 0.00000 0.00035 0.00035 2.01905 R10 2.58804 -0.00451 0.00000 0.00217 0.00229 2.59033 R11 4.12954 0.00128 0.00000 -0.03212 -0.03222 4.09732 R12 2.73992 0.00114 0.00000 -0.00207 -0.00186 2.73806 R13 2.73931 0.00124 0.00000 -0.00033 -0.00025 2.73906 R14 2.64075 -0.00023 0.00000 -0.00450 -0.00452 2.63622 R15 2.25035 0.00557 0.00000 0.00011 -0.00051 2.24983 R16 2.78038 0.00300 0.00000 0.00326 0.00281 2.78319 R17 5.63380 -0.00041 0.00000 -0.13791 -0.13765 5.49615 R18 2.61813 0.00192 0.00000 0.00339 0.00343 2.62155 R19 2.25712 0.00119 0.00000 0.00064 0.00069 2.25780 R20 2.79368 0.00245 0.00000 -0.00609 -0.00609 2.78759 R21 5.60093 -0.00048 0.00000 -0.02080 -0.02077 5.58016 R22 4.40538 0.00023 0.00000 -0.04869 -0.04863 4.35674 R23 4.45855 -0.00029 0.00000 -0.12264 -0.12228 4.33628 R24 2.01435 0.00032 0.00000 0.00091 0.00091 2.01526 R25 2.62380 -0.00048 0.00000 0.00042 0.00026 2.62406 R26 6.97025 -0.00041 0.00000 -0.18384 -0.18399 6.78626 R27 2.01645 0.00015 0.00000 -0.00055 -0.00055 2.01590 R28 6.76559 -0.00036 0.00000 0.01100 0.01089 6.77648 R29 2.03222 0.00043 0.00000 -0.00093 -0.00084 2.03138 R30 2.04522 0.00010 0.00000 -0.00026 -0.00026 2.04496 R31 2.03568 0.00007 0.00000 -0.00009 -0.00009 2.03558 R32 2.04559 -0.00006 0.00000 0.00026 0.00026 2.04585 R33 2.03209 0.00048 0.00000 -0.00061 -0.00027 2.03181 R34 2.03558 0.00011 0.00000 -0.00016 -0.00016 2.03542 A1 2.05930 0.00074 0.00000 0.00056 0.00048 2.05978 A2 2.09013 -0.00059 0.00000 -0.00018 -0.00023 2.08990 A3 2.11935 -0.00013 0.00000 0.00126 0.00134 2.12069 A4 2.05995 0.00053 0.00000 -0.00065 -0.00068 2.05928 A5 2.12258 -0.00011 0.00000 0.00155 0.00162 2.12419 A6 2.08756 -0.00040 0.00000 -0.00085 -0.00090 2.08666 A7 2.08772 0.00042 0.00000 0.00292 0.00280 2.09051 A8 2.19482 0.00009 0.00000 0.00092 0.00098 2.19580 A9 1.71262 0.00051 0.00000 -0.01179 -0.01197 1.70065 A10 1.91077 -0.00062 0.00000 0.00074 0.00081 1.91158 A11 1.53051 -0.00018 0.00000 -0.01017 -0.01011 1.52040 A12 1.84572 -0.00013 0.00000 0.01191 0.01193 1.85765 A13 2.09925 0.00012 0.00000 0.00263 0.00256 2.10181 A14 2.19275 0.00034 0.00000 -0.00524 -0.00545 2.18730 A15 1.71005 0.00045 0.00000 -0.00078 -0.00101 1.70904 A16 1.90901 -0.00046 0.00000 -0.00346 -0.00337 1.90563 A17 1.49729 -0.00023 0.00000 0.01254 0.01258 1.50987 A18 1.86192 -0.00035 0.00000 0.00456 0.00498 1.86690 A19 2.13689 -0.00015 0.00000 -0.00880 -0.00970 2.12719 A20 2.12962 -0.00027 0.00000 0.00311 0.00307 2.13270 A21 2.12243 -0.00118 0.00000 0.00212 0.00200 2.12443 A22 1.85289 0.00076 0.00000 0.00056 0.00081 1.85370 A23 2.11814 -0.00027 0.00000 0.03271 0.03307 2.15120 A24 2.30776 0.00042 0.00000 -0.00266 -0.00279 2.30497 A25 2.12948 -0.00066 0.00000 -0.00427 -0.00425 2.12522 A26 1.85650 0.00057 0.00000 0.00000 -0.00009 1.85641 A27 2.24392 -0.00036 0.00000 -0.00603 -0.00622 2.23770 A28 2.29720 0.00009 0.00000 0.00425 0.00431 2.30150 A29 1.93271 -0.00088 0.00000 0.00241 0.00207 1.93478 A30 1.65379 0.00026 0.00000 0.02899 0.02870 1.68249 A31 1.56381 0.00014 0.00000 0.00337 0.00355 1.56736 A32 1.90316 -0.00015 0.00000 0.00474 0.00459 1.90776 A33 0.87090 -0.00012 0.00000 0.01880 0.01881 0.88971 A34 2.08980 0.00026 0.00000 -0.00507 -0.00536 2.08444 A35 1.88446 -0.00012 0.00000 -0.00229 -0.00237 1.88209 A36 2.21581 -0.00023 0.00000 -0.00856 -0.00875 2.20705 A37 1.62249 0.00033 0.00000 -0.00284 -0.00310 1.61938 A38 2.39558 -0.00020 0.00000 0.01889 0.01908 2.41466 A39 1.70556 0.00009 0.00000 -0.00718 -0.00737 1.69818 A40 1.91803 -0.00028 0.00000 -0.00415 -0.00416 1.91387 A41 1.55191 0.00023 0.00000 -0.00435 -0.00423 1.54768 A42 0.90293 -0.00019 0.00000 -0.00375 -0.00376 0.89917 A43 1.87823 -0.00030 0.00000 0.00347 0.00344 1.88167 A44 2.07356 0.00039 0.00000 0.00643 0.00645 2.08001 A45 2.21373 -0.00008 0.00000 -0.00166 -0.00176 2.21198 A46 2.49104 -0.00065 0.00000 -0.01708 -0.01704 2.47400 A47 1.53823 0.00063 0.00000 0.01525 0.01521 1.55345 A48 1.93350 0.00044 0.00000 -0.00227 -0.00228 1.93122 A49 1.92973 -0.00023 0.00000 0.00050 0.00056 1.93029 A50 1.83121 -0.00009 0.00000 -0.00272 -0.00277 1.82845 A51 1.93961 -0.00017 0.00000 0.00261 0.00253 1.94215 A52 1.91634 -0.00004 0.00000 0.00070 0.00077 1.91712 A53 1.91039 0.00009 0.00000 0.00092 0.00092 1.91130 A54 2.01825 -0.00003 0.00000 0.01326 0.01322 2.03147 A55 0.74286 0.00086 0.00000 -0.00349 -0.00357 0.73929 A56 2.32988 0.00041 0.00000 0.01183 0.01172 2.34160 A57 1.60971 -0.00048 0.00000 0.01619 0.01619 1.62589 A58 1.92839 -0.00041 0.00000 -0.00052 -0.00099 1.92740 A59 1.94333 0.00047 0.00000 -0.00890 -0.00836 1.93497 A60 1.82708 0.00017 0.00000 0.00149 0.00161 1.82869 A61 1.94011 -0.00012 0.00000 0.00217 0.00229 1.94239 A62 1.91019 0.00012 0.00000 0.00173 0.00176 1.91195 A63 1.91128 -0.00021 0.00000 0.00419 0.00381 1.91509 A64 1.98343 -0.00017 0.00000 0.05492 0.05477 2.03820 A65 0.70695 0.00193 0.00000 0.02760 0.02809 0.73504 A66 2.24858 0.00106 0.00000 0.06448 0.06457 2.31315 A67 1.59363 -0.00074 0.00000 0.04003 0.03966 1.63330 D1 0.00626 -0.00006 0.00000 -0.00720 -0.00727 -0.00101 D2 2.97391 -0.00001 0.00000 -0.00700 -0.00707 2.96684 D3 -2.95325 -0.00015 0.00000 -0.01746 -0.01749 -2.97074 D4 0.01440 -0.00010 0.00000 -0.01726 -0.01729 -0.00289 D5 2.80074 -0.00039 0.00000 0.00889 0.00893 2.80967 D6 0.14992 0.00007 0.00000 -0.00312 -0.00328 0.14664 D7 -1.87727 -0.00024 0.00000 -0.00921 -0.00925 -1.88652 D8 -0.52609 -0.00016 0.00000 0.01941 0.01940 -0.50669 D9 3.10627 0.00029 0.00000 0.00740 0.00719 3.11347 D10 1.07908 -0.00002 0.00000 0.00131 0.00122 1.08030 D11 0.51186 0.00005 0.00000 0.00579 0.00578 0.51764 D12 -3.10041 -0.00006 0.00000 -0.01141 -0.01159 -3.11199 D13 -1.05489 0.00004 0.00000 -0.00875 -0.00867 -1.06357 D14 -2.80637 0.00020 0.00000 0.00601 0.00601 -2.80035 D15 -0.13544 0.00008 0.00000 -0.01118 -0.01136 -0.14680 D16 1.91007 0.00019 0.00000 -0.00852 -0.00844 1.90162 D17 -0.15669 -0.00050 0.00000 -0.01665 -0.01653 -0.17323 D18 -2.84869 -0.00031 0.00000 -0.02817 -0.02818 -2.87687 D19 1.80829 0.00013 0.00000 -0.02159 -0.02167 1.78662 D20 0.98746 -0.00025 0.00000 0.02193 0.02182 1.00928 D21 -0.96647 0.00013 0.00000 0.02251 0.02248 -0.94399 D22 3.06323 0.00018 0.00000 0.02741 0.02738 3.09062 D23 1.51901 -0.00044 0.00000 0.00457 0.00460 1.52361 D24 3.07479 0.00016 0.00000 0.02303 0.02301 3.09780 D25 1.12085 0.00054 0.00000 0.02361 0.02367 1.14452 D26 -1.13263 0.00059 0.00000 0.02852 0.02857 -1.10405 D27 -2.67685 -0.00003 0.00000 0.00568 0.00578 -2.67106 D28 -1.29558 -0.00055 0.00000 0.02159 0.02156 -1.27402 D29 3.03367 -0.00017 0.00000 0.02217 0.02222 3.05589 D30 0.78019 -0.00011 0.00000 0.02707 0.02713 0.80732 D31 -0.76403 -0.00073 0.00000 0.00423 0.00434 -0.75969 D32 0.13413 0.00009 0.00000 0.06120 0.06135 0.19548 D33 2.84762 0.00010 0.00000 0.04703 0.04706 2.89468 D34 -1.84065 -0.00043 0.00000 0.06145 0.06169 -1.77896 D35 -1.07243 0.00012 0.00000 0.01579 0.01578 -1.05664 D36 3.11964 -0.00016 0.00000 0.01942 0.01936 3.13900 D37 0.86262 0.00007 0.00000 0.02599 0.02610 0.88872 D38 -1.51926 0.00017 0.00000 0.01156 0.01121 -1.50804 D39 3.11615 0.00003 0.00000 0.01163 0.01166 3.12782 D40 1.02503 -0.00025 0.00000 0.01527 0.01524 1.04028 D41 -1.23199 -0.00002 0.00000 0.02183 0.02198 -1.21001 D42 2.66932 0.00008 0.00000 0.00740 0.00709 2.67642 D43 1.21409 0.00059 0.00000 0.01147 0.01130 1.22538 D44 -0.87703 0.00031 0.00000 0.01511 0.01488 -0.86216 D45 -3.13406 0.00053 0.00000 0.02168 0.02161 -3.11245 D46 0.76726 0.00063 0.00000 0.00725 0.00673 0.77398 D47 -1.03003 0.00084 0.00000 -0.05242 -0.05202 -1.08205 D48 1.13484 0.00072 0.00000 -0.05635 -0.05572 1.07912 D49 -3.08481 0.00081 0.00000 -0.05502 -0.05450 -3.13931 D50 -1.12797 -0.00033 0.00000 0.00724 0.00742 -1.12055 D51 1.03026 -0.00039 0.00000 0.00933 0.00945 1.03971 D52 3.08826 -0.00046 0.00000 0.00913 0.00925 3.09751 D53 -2.96910 -0.00023 0.00000 -0.01363 -0.01393 -2.98303 D54 0.18607 -0.00015 0.00000 -0.01518 -0.01532 0.17075 D55 2.31707 -0.00089 0.00000 -0.02840 -0.02829 2.28878 D56 1.84263 -0.00019 0.00000 0.01615 0.01623 1.85886 D57 -2.83030 0.00014 0.00000 0.03618 0.03611 -2.79419 D58 -0.10845 -0.00011 0.00000 0.00046 0.00068 -0.10777 D59 -1.28335 -0.00009 0.00000 0.01431 0.01458 -1.26877 D60 0.32691 0.00025 0.00000 0.03435 0.03446 0.36137 D61 3.04876 0.00000 0.00000 -0.00137 -0.00097 3.04779 D62 -2.02398 0.00019 0.00000 -0.00371 -0.00299 -2.02698 D63 2.95840 0.00059 0.00000 0.02720 0.02739 2.98579 D64 -0.18771 0.00022 0.00000 0.02303 0.02310 -0.16461 D65 -2.29982 0.00080 0.00000 0.00538 0.00567 -2.29416 D66 -1.87217 0.00016 0.00000 -0.01596 -0.01574 -1.88791 D67 0.11380 -0.00020 0.00000 -0.02239 -0.02228 0.09152 D68 2.78739 -0.00022 0.00000 -0.00799 -0.00775 2.77964 D69 1.26430 -0.00026 0.00000 -0.02073 -0.02067 1.24362 D70 -3.03292 -0.00062 0.00000 -0.02716 -0.02722 -3.06014 D71 -0.35933 -0.00064 0.00000 -0.01276 -0.01268 -0.37201 D72 1.94633 -0.00020 0.00000 0.01252 0.01232 1.95864 D73 0.05981 -0.00022 0.00000 -0.02912 -0.02921 0.03060 D74 -1.77900 -0.00005 0.00000 -0.02071 -0.02056 -1.79956 D75 1.87916 -0.00019 0.00000 -0.03961 -0.03954 1.83962 D76 -0.85241 0.00014 0.00000 -0.02641 -0.02642 -0.87882 D77 1.83620 -0.00003 0.00000 0.00465 0.00424 1.84044 D78 -0.00260 0.00013 0.00000 0.01306 0.01289 0.01029 D79 -2.62763 0.00000 0.00000 -0.00583 -0.00609 -2.63372 D80 0.92399 0.00033 0.00000 0.00737 0.00703 0.93102 D81 -1.76414 -0.00015 0.00000 -0.03313 -0.03316 -1.79730 D82 2.68024 0.00001 0.00000 -0.02472 -0.02451 2.65574 D83 0.05522 -0.00013 0.00000 -0.04361 -0.04349 0.01172 D84 -2.67635 0.00020 0.00000 -0.03041 -0.03037 -2.70672 D85 0.94839 -0.00048 0.00000 -0.00317 -0.00306 0.94533 D86 -0.89042 -0.00032 0.00000 0.00524 0.00559 -0.88482 D87 2.76774 -0.00045 0.00000 -0.01365 -0.01339 2.75435 D88 0.03617 -0.00012 0.00000 -0.00045 -0.00026 0.03591 D89 2.99454 0.00033 0.00000 -0.00758 -0.00805 2.98649 D90 -0.49829 0.00048 0.00000 -0.00283 -0.00258 -0.50087 D91 -1.77058 0.00022 0.00000 0.00105 0.00084 -1.76974 D92 1.01977 0.00037 0.00000 0.00580 0.00631 1.02608 D93 1.71038 0.00054 0.00000 -0.01984 -0.02036 1.69001 D94 -1.78246 0.00068 0.00000 -0.01509 -0.01489 -1.79735 D95 -2.86835 -0.00014 0.00000 -0.01734 -0.01731 -2.88566 D96 0.49318 -0.00044 0.00000 -0.01390 -0.01382 0.47936 D97 -1.62408 -0.00021 0.00000 -0.01039 -0.01043 -1.63451 D98 1.73745 -0.00051 0.00000 -0.00695 -0.00694 1.73051 D99 1.84241 0.00006 0.00000 0.00010 0.00006 1.84247 D100 -1.07924 -0.00024 0.00000 0.00354 0.00354 -1.07570 D101 0.19367 -0.00020 0.00000 0.00074 0.00079 0.19447 D102 -0.08983 -0.00031 0.00000 -0.00310 -0.00309 -0.09291 D103 0.11502 -0.00032 0.00000 0.00164 0.00171 0.11672 D104 -1.95887 -0.00009 0.00000 -0.00014 -0.00009 -1.95896 D105 -2.24237 -0.00021 0.00000 -0.00397 -0.00397 -2.24634 D106 -2.03753 -0.00022 0.00000 0.00076 0.00083 -2.03670 D107 2.20820 -0.00007 0.00000 -0.00347 -0.00343 2.20477 D108 1.92470 -0.00019 0.00000 -0.00731 -0.00731 1.91739 D109 2.12955 -0.00020 0.00000 -0.00257 -0.00252 2.12703 D110 -0.14829 0.00014 0.00000 0.01416 0.01390 -0.13439 D111 0.18110 0.00110 0.00000 0.03558 0.03682 0.21792 D112 -0.10988 0.00029 0.00000 0.01424 0.01424 -0.09564 D113 2.00994 -0.00014 0.00000 0.00861 0.00823 2.01817 D114 2.33933 0.00082 0.00000 0.03003 0.03116 2.37049 D115 2.04835 0.00000 0.00000 0.00870 0.00858 2.05693 D116 -2.16045 -0.00021 0.00000 0.01497 0.01449 -2.14596 D117 -1.83106 0.00075 0.00000 0.03639 0.03741 -1.79364 D118 -2.12203 -0.00006 0.00000 0.01505 0.01483 -2.10720 Item Value Threshold Converged? Maximum Force 0.005569 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.104934 0.001800 NO RMS Displacement 0.018943 0.001200 NO Predicted change in Energy=-3.790714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698702 -0.685969 0.228236 2 1 0 -1.208972 -1.517839 -0.211888 3 6 0 0.684161 -0.698911 0.229514 4 1 0 1.179116 -1.540874 -0.208961 5 6 0 -1.410787 0.442205 0.589273 6 1 0 -0.990830 1.134173 1.287073 7 6 0 1.420401 0.413902 0.587740 8 1 0 1.029584 1.118234 1.289692 9 8 0 2.788810 0.493768 0.583851 10 8 0 -2.775234 0.562612 0.589902 11 6 0 1.174187 0.956130 -2.100659 12 6 0 -1.116429 0.918966 -2.115783 13 8 0 0.036908 0.379208 -2.666224 14 8 0 -2.198050 0.682270 -2.564741 15 8 0 2.262511 0.754120 -2.539042 16 6 0 0.703923 1.756138 -0.956989 17 1 0 1.325886 2.530086 -0.567835 18 6 0 -0.684534 1.741593 -0.970027 19 1 0 -1.334109 2.504091 -0.603082 20 6 0 -3.639349 -0.441250 0.001290 21 1 0 -3.476519 -0.506952 -1.059235 22 1 0 -3.491488 -1.399723 0.481400 23 1 0 -4.639237 -0.091451 0.196717 24 6 0 3.613158 -0.527062 -0.030738 25 1 0 3.464915 -1.479704 0.461769 26 1 0 3.413401 -0.597285 -1.084871 27 1 0 4.625385 -0.193971 0.126070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070557 0.000000 3 C 1.382923 2.109367 0.000000 4 H 2.109076 2.388202 1.070580 0.000000 5 C 1.382097 2.127055 2.412546 3.358181 0.000000 6 H 2.125887 3.054119 2.698930 3.755351 1.068695 7 C 2.414448 3.359261 1.381568 2.124641 2.831330 8 H 2.714556 3.770247 2.131974 3.056007 2.627359 9 O 3.698781 4.545551 2.444911 2.712827 4.199918 10 O 2.449845 2.724760 3.699828 4.549694 1.369749 11 C 3.409979 3.920132 2.899827 3.132662 3.765893 12 C 2.871365 3.093768 3.370470 3.867338 2.762476 13 O 3.170745 3.342869 3.156989 3.321068 3.563433 14 O 3.452657 3.369670 4.245310 4.679457 3.259634 15 O 4.301216 4.756957 3.502483 3.445289 4.834952 16 C 3.055487 3.864359 2.726802 3.414036 2.930759 17 H 3.882743 4.789353 3.387329 4.089382 3.631464 18 C 2.707230 3.387287 3.044386 3.850585 2.155753 19 H 3.357278 4.042847 3.876319 4.778428 2.383057 20 C 2.959527 2.666687 4.337190 4.946816 2.468340 21 H 3.066904 2.623292 4.359929 4.844265 2.808153 22 H 2.893647 2.388405 4.241536 4.723460 2.780944 23 H 3.985256 3.737413 5.358045 6.009879 3.295721 24 C 4.322552 4.926195 2.945554 2.642751 5.154020 25 H 4.245028 4.722340 2.897616 2.382960 5.242373 26 H 4.317581 4.793314 3.030955 2.578683 5.211151 27 H 5.347747 5.992209 3.974785 3.715261 6.087254 6 7 8 9 10 6 H 0.000000 7 C 2.611875 0.000000 8 H 2.020479 1.068438 0.000000 9 O 3.897476 1.370743 1.995757 0.000000 10 O 1.999207 4.198270 3.908332 5.564473 0.000000 11 C 4.024391 2.753565 3.397303 3.166604 4.794987 12 C 3.411966 3.741607 4.030178 4.766519 3.193642 13 O 4.153886 3.536034 4.144978 4.260174 4.306290 14 O 4.061781 4.806593 5.046220 5.900673 3.209241 15 O 5.036647 3.256019 4.038798 3.177615 5.933450 16 C 2.880076 2.168208 2.358082 2.883491 3.990226 17 H 3.279699 2.412989 2.351920 2.759188 4.693665 18 C 2.357387 2.936010 2.903982 4.004464 2.862586 19 H 2.359491 3.657085 3.330201 4.738003 2.696181 20 C 3.339139 5.164909 5.088311 6.521876 1.449447 21 H 3.791715 5.247888 5.335134 6.554047 2.086964 22 H 3.650073 5.237099 5.237704 6.560332 2.091782 23 H 4.000238 6.093234 5.898599 7.461115 2.014175 24 C 5.068829 2.464977 3.335474 1.448918 6.510309 25 H 5.231362 2.789561 3.655897 2.089645 6.567110 26 H 5.293516 2.791447 3.776790 2.089293 6.515322 27 H 5.886745 3.294628 4.000710 2.013841 7.453638 11 12 13 14 15 11 C 0.000000 12 C 2.290967 0.000000 13 O 1.395029 1.387267 0.000000 14 O 3.415019 1.194777 2.257694 0.000000 15 O 1.190561 3.409333 2.260540 4.461213 0.000000 16 C 1.472801 2.314592 2.293977 3.487048 2.436417 17 H 2.202248 3.310098 3.269706 4.451986 2.813712 18 C 2.313034 1.475128 2.292085 2.440493 3.481664 19 H 3.306126 2.201878 3.263643 2.813099 4.443649 20 C 5.435163 3.563329 4.615588 3.150263 6.535606 21 H 4.985403 2.952891 3.963820 2.305490 6.059422 22 H 5.829717 4.214568 5.051902 3.909815 6.846211 23 H 6.338080 4.333449 5.503116 3.766124 7.472181 24 C 3.526048 5.367253 4.533948 6.453975 3.123662 25 H 4.212691 5.778071 4.999113 6.775180 3.929455 26 H 2.908437 4.886835 3.854208 5.942698 2.294658 27 H 4.265187 6.263622 5.401811 7.386984 3.685766 16 17 18 19 20 16 C 0.000000 17 H 1.066431 0.000000 18 C 1.388595 2.196650 0.000000 19 H 2.199604 2.660356 1.066770 0.000000 20 C 4.960930 5.814319 3.799894 3.788724 0.000000 21 H 4.754800 5.703347 3.585958 3.723489 1.074962 22 H 5.443335 6.304870 4.455727 4.590223 1.082145 23 H 5.770094 6.560464 4.512318 4.277895 1.077185 24 C 3.812426 3.855676 4.949669 5.830173 7.253086 25 H 4.484042 4.659823 5.444698 6.327335 7.194512 26 H 3.591132 3.795457 4.719811 5.691178 7.137603 27 H 4.511520 4.334591 5.757003 6.582308 8.269374 21 22 23 24 25 21 H 0.000000 22 H 1.780679 0.000000 23 H 1.761241 1.763504 0.000000 24 C 7.163919 7.176338 8.267014 0.000000 25 H 7.172393 6.956891 8.226469 1.082620 0.000000 26 H 6.890560 7.125631 8.169659 1.075189 1.781408 27 H 8.194130 8.213631 9.265459 1.077099 1.764226 26 27 26 H 0.000000 27 H 1.760098 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.710585 1.242180 -0.739542 2 1 0 1.213841 1.091886 -1.672408 3 6 0 -0.672273 1.255372 -0.742204 4 1 0 -1.174238 1.115569 -1.677420 5 6 0 1.430367 1.214917 0.440017 6 1 0 1.018726 1.653772 1.323231 7 6 0 -1.400852 1.238582 0.431517 8 1 0 -1.001663 1.672797 1.322396 9 8 0 -2.768882 1.216788 0.514908 10 8 0 2.795302 1.168878 0.545106 11 6 0 -1.172341 -1.482040 0.073580 12 6 0 1.117909 -1.497245 0.018331 13 8 0 -0.041904 -1.837022 -0.662767 14 8 0 2.195077 -1.851612 -0.358000 15 8 0 -2.264802 -1.825384 -0.252119 16 6 0 -0.689979 -0.661246 1.197308 17 1 0 -1.305562 -0.539818 2.059623 18 6 0 0.698264 -0.676707 1.170121 19 1 0 1.353954 -0.579760 2.005986 20 6 0 3.650513 0.931709 -0.600871 21 1 0 3.479464 -0.049633 -1.004918 22 1 0 3.501982 1.696831 -1.351581 23 1 0 4.653382 0.997859 -0.213309 24 6 0 -3.602341 0.970046 -0.644329 25 1 0 -3.454661 1.743343 -1.387475 26 1 0 -3.410789 -0.005831 -1.052991 27 1 0 -4.611874 1.016401 -0.271720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0388050 0.4914728 0.3862606 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.0009800142 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630355007 A.U. after 13 cycles Convg = 0.7067D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002936395 -0.001167817 -0.000107500 2 1 -0.000824616 -0.000136949 0.000252362 3 6 -0.003289920 -0.000807022 -0.000653167 4 1 0.000575027 -0.000122522 0.000254748 5 6 -0.004186020 -0.001414436 0.000309324 6 1 -0.001018465 0.000541474 -0.000090792 7 6 0.005829907 -0.001722455 0.001544342 8 1 0.000030573 0.000097776 -0.000168125 9 8 -0.006147548 0.002697422 -0.000012801 10 8 0.005695296 0.002138787 0.001198113 11 6 -0.006224394 -0.000255173 0.000849634 12 6 -0.001031060 -0.000139905 -0.001315986 13 8 0.002282311 -0.001634171 -0.001924597 14 8 -0.000893367 -0.000256019 -0.000604870 15 8 0.006549089 -0.001299617 -0.003574694 16 6 -0.001863372 0.002773165 0.001509191 17 1 0.000131785 0.000213454 0.000290185 18 6 0.000213883 0.003056223 0.002380019 19 1 0.000398523 0.000522588 0.000250195 20 6 -0.000896298 -0.000546342 -0.000381626 21 1 0.000876171 -0.000519615 -0.000097630 22 1 0.000098332 -0.000205920 -0.000144564 23 1 -0.000099127 -0.000065499 0.000118357 24 6 0.001189632 -0.001042682 0.000153650 25 1 0.000092116 -0.000009609 -0.000431931 26 1 -0.000567529 -0.000583813 0.000314222 27 1 0.000142672 -0.000111321 0.000083940 ------------------------------------------------------------------- Cartesian Forces: Max 0.006549089 RMS 0.001970429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006264418 RMS 0.000837433 Search for a saddle point. Step number 56 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 28 31 32 34 35 38 39 40 41 46 47 51 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05992 -0.00316 0.00122 0.00152 0.00221 Eigenvalues --- 0.00516 0.00733 0.00977 0.01267 0.01586 Eigenvalues --- 0.01733 0.01947 0.01965 0.02072 0.02197 Eigenvalues --- 0.02571 0.02763 0.03210 0.03519 0.03701 Eigenvalues --- 0.03774 0.04154 0.04517 0.04548 0.04745 Eigenvalues --- 0.04843 0.04965 0.05170 0.05213 0.05627 Eigenvalues --- 0.05768 0.05979 0.07203 0.08235 0.08877 Eigenvalues --- 0.09470 0.10405 0.10685 0.11288 0.11495 Eigenvalues --- 0.12216 0.12621 0.14170 0.14382 0.14687 Eigenvalues --- 0.15375 0.16110 0.16565 0.17535 0.17666 Eigenvalues --- 0.20825 0.23904 0.26436 0.31665 0.32356 Eigenvalues --- 0.33903 0.34343 0.36473 0.36626 0.38958 Eigenvalues --- 0.40040 0.40067 0.40178 0.40360 0.40573 Eigenvalues --- 0.40658 0.40778 0.40949 0.41192 0.41631 Eigenvalues --- 0.45057 0.50465 0.54295 0.67599 0.78688 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D18 1 0.54632 0.51179 -0.16976 0.16693 -0.14166 D11 D33 D82 D8 D60 1 -0.14092 0.13859 0.13359 0.12785 -0.12168 RFO step: Lambda0=5.412531017D-05 Lambda=-3.16721071D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.03365812 RMS(Int)= 0.00237191 Iteration 2 RMS(Cart)= 0.00153626 RMS(Int)= 0.00103171 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00103168 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02306 0.00040 0.00000 0.00120 0.00120 2.02427 R2 2.61335 -0.00174 0.00000 -0.01263 -0.01275 2.60059 R3 2.61178 0.00115 0.00000 0.01034 0.01016 2.62194 R4 2.02310 0.00026 0.00000 0.00137 0.00137 2.02447 R5 2.61079 0.00143 0.00000 0.01235 0.01240 2.62318 R6 2.01954 -0.00011 0.00000 -0.00093 -0.00093 2.01861 R7 2.58845 -0.00429 0.00000 -0.01660 -0.01652 2.57193 R8 4.07378 0.00116 0.00000 -0.02278 -0.02234 4.05144 R9 2.01905 -0.00006 0.00000 -0.00003 -0.00003 2.01902 R10 2.59033 -0.00444 0.00000 -0.02306 -0.02302 2.56731 R11 4.09732 0.00124 0.00000 -0.04871 -0.04773 4.04959 R12 2.73806 0.00189 0.00000 0.01396 0.01457 2.75263 R13 2.73906 0.00184 0.00000 0.01290 0.01400 2.75306 R14 2.63622 -0.00034 0.00000 -0.00757 -0.00659 2.62963 R15 2.24983 0.00626 0.00000 0.01267 0.01473 2.26457 R16 2.78319 0.00341 0.00000 0.02339 0.02350 2.80669 R17 5.49615 0.00023 0.00000 -0.08157 -0.08166 5.41449 R18 2.62155 0.00201 0.00000 0.01136 0.01232 2.63387 R19 2.25780 0.00084 0.00000 0.00256 0.00462 2.26243 R20 2.78759 0.00303 0.00000 0.02001 0.01996 2.80755 R21 5.58016 -0.00054 0.00000 -0.10633 -0.10662 5.47353 R22 4.35674 0.00044 0.00000 -0.09085 -0.08959 4.26715 R23 4.33628 -0.00014 0.00000 -0.10271 -0.10151 4.23477 R24 2.01526 0.00034 0.00000 0.00061 0.00061 2.01588 R25 2.62406 -0.00082 0.00000 0.00720 0.00614 2.63021 R26 6.78626 0.00047 0.00000 -0.07739 -0.07957 6.70668 R27 2.01590 0.00022 0.00000 0.00131 0.00131 2.01722 R28 6.77648 -0.00038 0.00000 -0.13630 -0.13869 6.63779 R29 2.03138 0.00040 0.00000 -0.00108 -0.00091 2.03048 R30 2.04496 0.00013 0.00000 -0.00040 -0.00040 2.04456 R31 2.03558 0.00009 0.00000 0.00026 0.00026 2.03584 R32 2.04585 -0.00020 0.00000 -0.00106 -0.00106 2.04479 R33 2.03181 0.00020 0.00000 -0.00064 -0.00072 2.03109 R34 2.03542 0.00011 0.00000 0.00050 0.00050 2.03593 A1 2.05978 0.00077 0.00000 0.01353 0.01346 2.07323 A2 2.08990 -0.00059 0.00000 -0.00391 -0.00385 2.08605 A3 2.12069 -0.00018 0.00000 -0.00985 -0.00989 2.11080 A4 2.05928 0.00058 0.00000 0.01279 0.01265 2.07193 A5 2.12419 -0.00021 0.00000 -0.00957 -0.00939 2.11481 A6 2.08666 -0.00036 0.00000 -0.00125 -0.00140 2.08526 A7 2.09051 0.00045 0.00000 0.00342 0.00348 2.09399 A8 2.19580 0.00020 0.00000 0.00747 0.00707 2.20287 A9 1.70065 0.00068 0.00000 0.00939 0.00982 1.71048 A10 1.91158 -0.00067 0.00000 -0.01448 -0.01393 1.89765 A11 1.52040 -0.00039 0.00000 -0.00939 -0.00974 1.51066 A12 1.85765 -0.00034 0.00000 0.00477 0.00397 1.86162 A13 2.10181 -0.00005 0.00000 -0.02061 -0.02051 2.08130 A14 2.18730 0.00051 0.00000 0.01424 0.01375 2.20105 A15 1.70904 0.00052 0.00000 0.00953 0.00985 1.71889 A16 1.90563 -0.00039 0.00000 -0.00259 -0.00229 1.90334 A17 1.50987 -0.00039 0.00000 -0.00208 -0.00216 1.50771 A18 1.86690 -0.00048 0.00000 0.00645 0.00578 1.87268 A19 2.12719 0.00002 0.00000 0.00710 0.00681 2.13400 A20 2.13270 -0.00036 0.00000 -0.00097 -0.00121 2.13149 A21 2.12443 -0.00136 0.00000 -0.00941 -0.00780 2.11662 A22 1.85370 0.00098 0.00000 0.00802 0.00744 1.86115 A23 2.15120 -0.00020 0.00000 0.01865 0.01871 2.16991 A24 2.30497 0.00038 0.00000 0.00138 0.00034 2.30532 A25 2.12522 -0.00043 0.00000 -0.00417 -0.00247 2.12276 A26 1.85641 0.00065 0.00000 0.00099 0.00067 1.85708 A27 2.23770 -0.00031 0.00000 0.03026 0.03017 2.26788 A28 2.30150 -0.00022 0.00000 0.00320 0.00181 2.30332 A29 1.93478 -0.00110 0.00000 -0.00674 -0.00754 1.92724 A30 1.68249 0.00013 0.00000 -0.00661 -0.00725 1.67524 A31 1.56736 0.00003 0.00000 0.00042 0.00082 1.56818 A32 1.90776 -0.00009 0.00000 0.00368 0.00346 1.91121 A33 0.88971 -0.00007 0.00000 0.01832 0.01814 0.90784 A34 2.08444 0.00030 0.00000 0.00144 0.00102 2.08546 A35 1.88209 -0.00019 0.00000 -0.00853 -0.00812 1.87397 A36 2.20705 -0.00013 0.00000 0.00804 0.00817 2.21522 A37 1.61938 0.00010 0.00000 -0.03334 -0.03322 1.58616 A38 2.41466 -0.00004 0.00000 0.03286 0.03225 2.44691 A39 1.69818 0.00017 0.00000 0.00480 0.00394 1.70212 A40 1.91387 -0.00023 0.00000 -0.01110 -0.01084 1.90303 A41 1.54768 0.00015 0.00000 0.00854 0.00895 1.55663 A42 0.89917 -0.00010 0.00000 0.02378 0.02356 0.92273 A43 1.88167 -0.00035 0.00000 -0.00185 -0.00165 1.88002 A44 2.08001 0.00038 0.00000 -0.00305 -0.00352 2.07650 A45 2.21198 -0.00004 0.00000 0.00356 0.00383 2.21580 A46 2.47400 -0.00052 0.00000 0.03452 0.03426 2.50826 A47 1.55345 0.00049 0.00000 -0.03373 -0.03385 1.51960 A48 1.93122 0.00042 0.00000 -0.00603 -0.00733 1.92388 A49 1.93029 -0.00029 0.00000 0.00029 0.00135 1.93165 A50 1.82845 0.00013 0.00000 0.00292 0.00272 1.83117 A51 1.94215 -0.00013 0.00000 0.00093 0.00026 1.94241 A52 1.91712 -0.00018 0.00000 0.00352 0.00480 1.92192 A53 1.91130 0.00006 0.00000 -0.00147 -0.00159 1.90971 A54 2.03147 -0.00006 0.00000 0.03250 0.03178 2.06325 A55 0.73929 0.00086 0.00000 0.02701 0.02808 0.76737 A56 2.34160 0.00024 0.00000 0.07458 0.07180 2.41340 A57 1.62589 -0.00062 0.00000 0.02622 0.02719 1.65308 A58 1.92740 -0.00031 0.00000 0.00218 0.00309 1.93048 A59 1.93497 0.00043 0.00000 -0.00238 -0.00381 1.93116 A60 1.82869 0.00032 0.00000 -0.00119 -0.00117 1.82752 A61 1.94239 -0.00010 0.00000 0.00409 0.00388 1.94627 A62 1.91195 0.00005 0.00000 -0.00117 -0.00131 1.91064 A63 1.91509 -0.00038 0.00000 -0.00191 -0.00104 1.91405 A64 2.03820 -0.00028 0.00000 0.01137 0.01078 2.04898 A65 0.73504 0.00205 0.00000 0.01842 0.01946 0.75450 A66 2.31315 0.00113 0.00000 0.05437 0.05250 2.36565 A67 1.63330 -0.00085 0.00000 0.00579 0.00693 1.64022 D1 -0.00101 -0.00001 0.00000 0.00179 0.00158 0.00057 D2 2.96684 0.00005 0.00000 0.01478 0.01428 2.98112 D3 -2.97074 0.00006 0.00000 0.00363 0.00379 -2.96695 D4 -0.00289 0.00011 0.00000 0.01662 0.01648 0.01360 D5 2.80967 -0.00027 0.00000 -0.00198 -0.00193 2.80774 D6 0.14664 -0.00003 0.00000 0.01131 0.01063 0.15728 D7 -1.88652 -0.00027 0.00000 -0.00701 -0.00709 -1.89361 D8 -0.50669 -0.00020 0.00000 -0.00219 -0.00249 -0.50919 D9 3.11347 0.00004 0.00000 0.01110 0.01007 3.12354 D10 1.08030 -0.00020 0.00000 -0.00722 -0.00765 1.07265 D11 0.51764 -0.00003 0.00000 -0.01076 -0.01054 0.50709 D12 -3.11199 0.00006 0.00000 -0.03528 -0.03471 3.13648 D13 -1.06357 0.00013 0.00000 -0.01094 -0.01062 -1.07419 D14 -2.80035 0.00012 0.00000 0.00377 0.00360 -2.79675 D15 -0.14680 0.00021 0.00000 -0.02075 -0.02056 -0.16736 D16 1.90162 0.00028 0.00000 0.00359 0.00353 1.90515 D17 -0.17323 -0.00038 0.00000 -0.07842 -0.07759 -0.25082 D18 -2.87687 -0.00039 0.00000 -0.06975 -0.06953 -2.94640 D19 1.78662 0.00037 0.00000 -0.05660 -0.05587 1.73075 D20 1.00928 -0.00032 0.00000 -0.02142 -0.02093 0.98835 D21 -0.94399 0.00005 0.00000 -0.01836 -0.01778 -0.96177 D22 3.09062 0.00009 0.00000 -0.02314 -0.02304 3.06757 D23 1.52361 -0.00042 0.00000 0.02721 0.02667 1.55027 D24 3.09780 0.00009 0.00000 -0.01895 -0.01850 3.07930 D25 1.14452 0.00047 0.00000 -0.01589 -0.01534 1.12918 D26 -1.10405 0.00050 0.00000 -0.02068 -0.02061 -1.12466 D27 -2.67106 -0.00001 0.00000 0.02967 0.02910 -2.64196 D28 -1.27402 -0.00074 0.00000 -0.03660 -0.03574 -1.30976 D29 3.05589 -0.00037 0.00000 -0.03353 -0.03259 3.02330 D30 0.80732 -0.00033 0.00000 -0.03832 -0.03785 0.76946 D31 -0.75969 -0.00084 0.00000 0.01203 0.01186 -0.74783 D32 0.19548 0.00004 0.00000 0.06000 0.05974 0.25523 D33 2.89468 0.00017 0.00000 0.03281 0.03269 2.92737 D34 -1.77896 -0.00056 0.00000 0.03201 0.03164 -1.74732 D35 -1.05664 0.00014 0.00000 0.00762 0.00728 -1.04937 D36 3.13900 -0.00017 0.00000 0.00651 0.00657 -3.13761 D37 0.88872 -0.00003 0.00000 -0.00352 -0.00374 0.88497 D38 -1.50804 -0.00007 0.00000 -0.03782 -0.03724 -1.54528 D39 3.12782 0.00023 0.00000 0.02859 0.02817 -3.12719 D40 1.04028 -0.00008 0.00000 0.02748 0.02747 1.06775 D41 -1.21001 0.00006 0.00000 0.01745 0.01716 -1.19285 D42 2.67642 0.00003 0.00000 -0.01685 -0.01634 2.66008 D43 1.22538 0.00078 0.00000 0.03167 0.03100 1.25638 D44 -0.86216 0.00046 0.00000 0.03055 0.03030 -0.83186 D45 -3.11245 0.00061 0.00000 0.02053 0.01998 -3.09246 D46 0.77398 0.00057 0.00000 -0.01377 -0.01351 0.76047 D47 -1.08205 0.00087 0.00000 0.00978 0.00905 -1.07300 D48 1.07912 0.00083 0.00000 0.01489 0.01352 1.09264 D49 -3.13931 0.00078 0.00000 0.01075 0.00972 -3.12959 D50 -1.12055 -0.00047 0.00000 -0.00029 0.00202 -1.11853 D51 1.03971 -0.00054 0.00000 -0.00314 -0.00183 1.03788 D52 3.09751 -0.00053 0.00000 -0.00308 -0.00149 3.09602 D53 -2.98303 -0.00003 0.00000 0.04262 0.04241 -2.94062 D54 0.17075 0.00001 0.00000 0.04358 0.04374 0.21449 D55 2.28878 -0.00042 0.00000 0.05391 0.05246 2.34124 D56 1.85886 -0.00025 0.00000 -0.03012 -0.03060 1.82826 D57 -2.79419 -0.00009 0.00000 -0.03320 -0.03365 -2.82784 D58 -0.10777 -0.00016 0.00000 -0.02930 -0.02947 -0.13724 D59 -1.26877 -0.00019 0.00000 -0.02892 -0.02900 -1.29777 D60 0.36137 -0.00003 0.00000 -0.03200 -0.03205 0.32932 D61 3.04779 -0.00010 0.00000 -0.02810 -0.02788 3.01991 D62 -2.02698 0.00016 0.00000 0.09363 0.09353 -1.93344 D63 2.98579 0.00024 0.00000 -0.04216 -0.04211 2.94369 D64 -0.16461 0.00001 0.00000 -0.04031 -0.04048 -0.20509 D65 -2.29416 0.00070 0.00000 -0.03214 -0.03041 -2.32457 D66 -1.88791 0.00026 0.00000 0.03151 0.03174 -1.85617 D67 0.09152 -0.00001 0.00000 0.02088 0.02110 0.11262 D68 2.77964 -0.00007 0.00000 0.01940 0.01974 2.79939 D69 1.24362 0.00000 0.00000 0.03356 0.03357 1.27719 D70 -3.06014 -0.00028 0.00000 0.02293 0.02293 -3.03721 D71 -0.37201 -0.00033 0.00000 0.02145 0.02157 -0.35044 D72 1.95864 -0.00018 0.00000 -0.11199 -0.11181 1.84684 D73 0.03060 -0.00006 0.00000 0.01423 0.01391 0.04451 D74 -1.79956 0.00000 0.00000 0.01432 0.01475 -1.78481 D75 1.83962 -0.00007 0.00000 0.01833 0.01890 1.85851 D76 -0.87882 0.00013 0.00000 0.00698 0.00740 -0.87143 D77 1.84044 -0.00003 0.00000 0.00449 0.00353 1.84397 D78 0.01029 0.00003 0.00000 0.00457 0.00437 0.01466 D79 -2.63372 -0.00004 0.00000 0.00859 0.00852 -2.62520 D80 0.93102 0.00016 0.00000 -0.00276 -0.00298 0.92804 D81 -1.79730 0.00004 0.00000 0.00603 0.00519 -1.79211 D82 2.65574 0.00010 0.00000 0.00612 0.00603 2.66176 D83 0.01172 0.00003 0.00000 0.01014 0.01018 0.02190 D84 -2.70672 0.00023 0.00000 -0.00122 -0.00133 -2.70804 D85 0.94533 -0.00025 0.00000 0.03318 0.03288 0.97821 D86 -0.88482 -0.00018 0.00000 0.03327 0.03372 -0.85110 D87 2.75435 -0.00026 0.00000 0.03729 0.03787 2.79222 D88 0.03591 -0.00006 0.00000 0.02593 0.02637 0.06228 D89 2.98649 0.00001 0.00000 -0.07069 -0.06935 2.91714 D90 -0.50087 0.00039 0.00000 0.03488 0.03353 -0.46734 D91 -1.76974 -0.00004 0.00000 -0.04149 -0.04082 -1.81056 D92 1.02608 0.00034 0.00000 0.06408 0.06206 1.08814 D93 1.69001 0.00022 0.00000 -0.06520 -0.06467 1.62534 D94 -1.79735 0.00060 0.00000 0.04037 0.03821 -1.75915 D95 -2.88566 -0.00015 0.00000 0.07439 0.07182 -2.81384 D96 0.47936 -0.00032 0.00000 -0.03747 -0.03527 0.44409 D97 -1.63451 -0.00011 0.00000 0.04631 0.04456 -1.58995 D98 1.73051 -0.00028 0.00000 -0.06555 -0.06253 1.66798 D99 1.84247 0.00005 0.00000 0.03680 0.03507 1.87754 D100 -1.07570 -0.00012 0.00000 -0.07506 -0.07202 -1.14772 D101 0.19447 -0.00021 0.00000 0.06423 0.06324 0.25771 D102 -0.09291 -0.00043 0.00000 0.10011 0.10402 0.01110 D103 0.11672 -0.00034 0.00000 0.01708 0.01576 0.13249 D104 -1.95896 -0.00005 0.00000 0.06751 0.06653 -1.89243 D105 -2.24634 -0.00027 0.00000 0.10339 0.10731 -2.13903 D106 -2.03670 -0.00018 0.00000 0.02036 0.01905 -2.01765 D107 2.20477 0.00008 0.00000 0.06636 0.06511 2.26988 D108 1.91739 -0.00014 0.00000 0.10224 0.10589 2.02328 D109 2.12703 -0.00005 0.00000 0.01921 0.01763 2.14466 D110 -0.13439 0.00009 0.00000 -0.06352 -0.06268 -0.19707 D111 0.21792 0.00109 0.00000 -0.09107 -0.09402 0.12390 D112 -0.09564 0.00037 0.00000 -0.01883 -0.01789 -0.11352 D113 2.01817 -0.00007 0.00000 -0.05951 -0.05868 1.95949 D114 2.37049 0.00093 0.00000 -0.08706 -0.09002 2.28047 D115 2.05693 0.00021 0.00000 -0.01481 -0.01388 2.04304 D116 -2.14596 -0.00033 0.00000 -0.05958 -0.05847 -2.20443 D117 -1.79364 0.00068 0.00000 -0.08713 -0.08981 -1.88345 D118 -2.10720 -0.00005 0.00000 -0.01488 -0.01367 -2.12088 Item Value Threshold Converged? Maximum Force 0.006264 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.215014 0.001800 NO RMS Displacement 0.034069 0.001200 NO Predicted change in Energy=-7.765816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700119 -0.712910 0.236780 2 1 0 -1.228077 -1.543665 -0.185791 3 6 0 0.675911 -0.724679 0.220656 4 1 0 1.178352 -1.564687 -0.214813 5 6 0 -1.399552 0.429980 0.596887 6 1 0 -0.966978 1.127122 1.280939 7 6 0 1.408249 0.398880 0.578697 8 1 0 0.995296 1.088822 1.282239 9 8 0 2.763029 0.496886 0.604279 10 8 0 -2.753214 0.567053 0.630837 11 6 0 1.173060 0.922972 -2.091849 12 6 0 -1.113912 0.880461 -2.114826 13 8 0 0.047233 0.314187 -2.638004 14 8 0 -2.190783 0.652581 -2.585746 15 8 0 2.265175 0.734141 -2.547578 16 6 0 0.701408 1.734468 -0.940784 17 1 0 1.326987 2.505289 -0.550332 18 6 0 -0.690158 1.718066 -0.963252 19 1 0 -1.346755 2.482091 -0.610227 20 6 0 -3.645358 -0.393816 -0.004171 21 1 0 -3.495477 -0.393172 -1.068149 22 1 0 -3.501314 -1.381950 0.412271 23 1 0 -4.638175 -0.047524 0.230386 24 6 0 3.625969 -0.483131 -0.041218 25 1 0 3.482459 -1.462908 0.395001 26 1 0 3.457421 -0.495725 -1.102653 27 1 0 4.627428 -0.142328 0.162871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071195 0.000000 3 C 1.376175 2.112134 0.000000 4 H 2.111424 2.406696 1.071304 0.000000 5 C 1.387473 2.130085 2.404649 3.359039 0.000000 6 H 2.132417 3.058197 2.693038 3.753072 1.068202 7 C 2.407946 3.362758 1.388128 2.130283 2.808032 8 H 2.685825 3.745462 2.125500 3.052177 2.576641 9 O 3.686741 4.551592 2.448560 2.726205 4.163125 10 O 2.451283 2.729112 3.687238 4.551555 1.361008 11 C 3.406967 3.934821 2.882636 3.116366 3.753755 12 C 2.870559 3.100096 3.351779 3.852697 2.763677 13 O 3.142904 3.330372 3.105868 3.268249 3.545577 14 O 3.471785 3.392651 4.241541 4.678533 3.287057 15 O 4.317357 4.792624 3.509563 3.450736 4.838429 16 C 3.056239 3.878026 2.719743 3.411588 2.912071 17 H 3.884007 4.801590 3.383935 4.086486 3.613452 18 C 2.711055 3.395981 3.038879 3.850709 2.143930 19 H 3.368025 4.049808 3.881356 4.786328 2.381401 20 C 2.972257 2.682981 4.339745 4.968248 2.466487 21 H 3.101466 2.691336 4.378515 4.893394 2.800504 22 H 2.885326 2.356148 4.232958 4.725029 2.781111 23 H 3.993879 3.747053 5.357066 6.027601 3.294088 24 C 4.341097 4.970654 2.971492 2.681553 5.147506 25 H 4.252234 4.746893 2.907247 2.385611 5.240021 26 H 4.373372 4.888017 3.088747 2.669287 5.228341 27 H 5.358524 6.030941 3.994616 3.749916 6.069629 6 7 8 9 10 6 H 0.000000 7 C 2.581702 0.000000 8 H 1.962648 1.068420 0.000000 9 O 3.842918 1.358561 1.983658 0.000000 10 O 1.981653 4.165187 3.840299 5.516754 0.000000 11 C 3.999642 2.731630 3.382836 3.158901 4.791172 12 C 3.407881 3.721328 4.004026 4.750930 3.213130 13 O 4.128874 3.493810 4.106969 4.233359 4.311818 14 O 4.083398 4.799072 5.030180 5.894128 3.266504 15 O 5.025812 3.258883 4.050419 3.199742 5.942598 16 C 2.844018 2.142952 2.333466 2.858166 3.970802 17 H 3.242711 2.391290 2.339811 2.725624 4.669043 18 C 2.337143 2.919104 2.877314 3.984085 2.849939 19 H 2.357261 3.652856 3.317805 4.722965 2.680623 20 C 3.337436 5.148500 5.038724 6.498538 1.456855 21 H 3.771314 5.233161 5.280877 6.538969 2.087951 22 H 3.670543 5.225214 5.203946 6.542850 2.099056 23 H 3.995140 6.072878 5.842403 7.430613 2.022658 24 C 5.043430 2.465872 3.338116 1.456628 6.499887 25 H 5.224044 2.793268 3.672124 2.098134 6.562011 26 H 5.281141 2.797563 3.776315 2.093101 6.535019 27 H 5.844566 3.290734 3.995134 2.019757 7.429407 11 12 13 14 15 11 C 0.000000 12 C 2.287482 0.000000 13 O 1.391543 1.393786 0.000000 14 O 3.410643 1.197224 2.264057 0.000000 15 O 1.198358 3.409826 2.259161 4.456868 0.000000 16 C 1.485237 2.324455 2.307748 3.498735 2.455159 17 H 2.214428 3.323506 3.285890 4.466558 2.829514 18 C 2.318941 1.485689 2.306387 2.453491 3.494595 19 H 3.312933 2.209809 3.279466 2.821731 4.455862 20 C 5.413824 3.533676 4.590596 3.142493 6.532657 21 H 4.957361 2.896468 3.938984 2.258080 6.053483 22 H 5.782132 4.147820 4.977273 3.852910 6.818427 23 H 6.332858 4.333775 5.505592 3.796113 7.482268 24 C 3.492703 5.350300 4.492924 6.449734 3.100862 25 H 4.148514 5.737355 4.915075 6.748764 3.868795 26 H 2.865225 4.880109 3.826571 5.951502 2.240943 27 H 4.260432 6.260749 5.388088 7.394239 3.700671 16 17 18 19 20 16 C 0.000000 17 H 1.066755 0.000000 18 C 1.391845 2.204336 0.000000 19 H 2.205263 2.674514 1.067465 0.000000 20 C 4.929627 5.781637 3.756739 3.731182 0.000000 21 H 4.707113 5.650253 3.512569 3.618540 1.074483 22 H 5.404229 6.272936 4.405083 4.540753 1.081934 23 H 5.749634 6.535253 4.486526 4.235449 1.077321 24 C 3.778891 3.804625 4.931974 5.817586 7.271971 25 H 4.443172 4.613708 5.419795 6.316234 7.218592 26 H 3.549023 3.721544 4.703479 5.673622 7.187943 27 H 4.489326 4.290856 5.745079 6.570854 8.278293 21 22 23 24 25 21 H 0.000000 22 H 1.780270 0.000000 23 H 1.763923 1.762450 0.000000 24 C 7.195670 7.198034 8.280073 0.000000 25 H 7.209489 6.984264 8.244702 1.082056 0.000000 26 H 6.953739 7.176655 8.216846 1.074807 1.782985 27 H 8.219483 8.226500 9.266334 1.077366 1.763170 26 27 26 H 0.000000 27 H 1.759362 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.715338 1.231558 -0.781906 2 1 0 1.235333 1.074798 -1.705210 3 6 0 -0.660823 1.231463 -0.788065 4 1 0 -1.171336 1.073979 -1.716649 5 6 0 1.423358 1.224145 0.411298 6 1 0 1.000859 1.669688 1.285392 7 6 0 -1.384589 1.240114 0.396413 8 1 0 -0.961444 1.699204 1.263422 9 8 0 -2.738599 1.246483 0.507338 10 8 0 2.777876 1.203627 0.542460 11 6 0 -1.174667 -1.466025 0.088927 12 6 0 1.111743 -1.494597 0.024972 13 8 0 -0.057157 -1.812662 -0.664337 14 8 0 2.182715 -1.883994 -0.342090 15 8 0 -2.272221 -1.834236 -0.220680 16 6 0 -0.687693 -0.617447 1.206380 17 1 0 -1.305892 -0.472397 2.063561 18 6 0 0.703484 -0.645777 1.173930 19 1 0 1.366967 -0.545287 2.004094 20 6 0 3.659286 0.880482 -0.571596 21 1 0 3.498456 -0.132806 -0.890806 22 1 0 3.515285 1.576821 -1.387046 23 1 0 4.655948 0.991178 -0.177856 24 6 0 -3.612355 0.934071 -0.615477 25 1 0 -3.468579 1.644294 -1.419069 26 1 0 -3.454805 -0.075512 -0.948838 27 1 0 -4.610181 1.034372 -0.221776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0431254 0.4931494 0.3877289 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.8106037465 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629834388 A.U. after 14 cycles Convg = 0.5580D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006534 0.000192367 -0.001036968 2 1 0.000283013 -0.000052901 0.000311350 3 6 0.001561123 -0.001292677 0.000357394 4 1 -0.000260266 -0.000112835 0.000380635 5 6 0.001718801 0.002705251 -0.001414895 6 1 0.000163580 -0.000925124 0.001206958 7 6 -0.005886814 0.000417604 0.001167670 8 1 0.000685220 -0.000283955 0.001121712 9 8 0.005934261 -0.000881863 -0.002811889 10 8 -0.004784636 -0.002030398 -0.001156339 11 6 0.005872791 0.001069557 -0.000841203 12 6 -0.001387393 0.001651708 -0.000140331 13 8 -0.002387550 0.003741560 0.001018370 14 8 0.003878442 0.000247121 0.001734430 15 8 -0.004947526 0.001463325 0.002652198 16 6 0.003159274 -0.005793966 -0.004209601 17 1 -0.000589361 0.001139110 -0.001300393 18 6 -0.004494981 -0.003761611 -0.000525970 19 1 0.000965206 0.000684806 -0.000461964 20 6 0.000651688 0.001257485 0.001139613 21 1 0.000522745 -0.000632468 0.000023247 22 1 0.000281236 0.000063350 0.000165972 23 1 0.000362707 0.000370319 0.000248549 24 6 0.000455725 0.001356192 0.001104409 25 1 -0.000503530 0.000143451 -0.000020078 26 1 -0.001029871 -0.000793167 0.000783343 27 1 -0.000230416 0.000057757 0.000503781 ------------------------------------------------------------------- Cartesian Forces: Max 0.005934261 RMS 0.002095155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005014840 RMS 0.000839606 Search for a saddle point. Step number 57 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 31 32 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05997 -0.00169 0.00081 0.00150 0.00236 Eigenvalues --- 0.00546 0.00806 0.00981 0.01289 0.01594 Eigenvalues --- 0.01741 0.01951 0.01974 0.02070 0.02211 Eigenvalues --- 0.02559 0.02767 0.03214 0.03522 0.03680 Eigenvalues --- 0.03779 0.04156 0.04491 0.04566 0.04739 Eigenvalues --- 0.04833 0.04973 0.05183 0.05214 0.05613 Eigenvalues --- 0.05755 0.05942 0.07185 0.08203 0.08806 Eigenvalues --- 0.09432 0.10306 0.10545 0.11295 0.11529 Eigenvalues --- 0.12192 0.12627 0.14134 0.14251 0.14683 Eigenvalues --- 0.15405 0.16025 0.16568 0.17507 0.17606 Eigenvalues --- 0.20761 0.23669 0.26484 0.31659 0.32390 Eigenvalues --- 0.34007 0.34458 0.36592 0.36696 0.38925 Eigenvalues --- 0.40041 0.40066 0.40178 0.40363 0.40573 Eigenvalues --- 0.40658 0.40778 0.40950 0.41196 0.41631 Eigenvalues --- 0.45048 0.50394 0.54328 0.67557 0.78567 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 R28 1 0.55433 0.50893 0.16746 -0.16419 0.14080 D18 D11 D8 D82 D33 1 -0.13278 -0.13133 0.13022 0.12843 0.12762 RFO step: Lambda0=7.318763959D-05 Lambda=-1.74777543D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.03117414 RMS(Int)= 0.00169776 Iteration 2 RMS(Cart)= 0.00117218 RMS(Int)= 0.00074095 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00074094 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02427 -0.00022 0.00000 -0.00015 -0.00015 2.02411 R2 2.60059 0.00062 0.00000 -0.00039 -0.00027 2.60032 R3 2.62194 0.00097 0.00000 -0.00373 -0.00377 2.61818 R4 2.02447 -0.00019 0.00000 -0.00026 -0.00026 2.02421 R5 2.62318 0.00016 0.00000 0.00046 0.00063 2.62381 R6 2.01861 0.00024 0.00000 -0.00016 -0.00016 2.01845 R7 2.57193 0.00277 0.00000 -0.00418 -0.00385 2.56808 R8 4.05144 -0.00014 0.00000 0.04485 0.04529 4.09673 R9 2.01902 0.00029 0.00000 0.00071 0.00071 2.01973 R10 2.56731 0.00444 0.00000 0.00477 0.00464 2.57194 R11 4.04959 0.00068 0.00000 -0.03854 -0.03844 4.01115 R12 2.75263 -0.00222 0.00000 -0.00494 -0.00429 2.74834 R13 2.75306 -0.00253 0.00000 -0.00341 -0.00257 2.75049 R14 2.62963 0.00007 0.00000 -0.00287 -0.00235 2.62729 R15 2.26457 -0.00501 0.00000 -0.00277 -0.00252 2.26205 R16 2.80669 -0.00366 0.00000 0.00476 0.00466 2.81135 R17 5.41449 -0.00005 0.00000 0.14450 0.14471 5.55920 R18 2.63387 -0.00195 0.00000 0.00363 0.00400 2.63788 R19 2.26243 -0.00346 0.00000 -0.00491 -0.00260 2.25982 R20 2.80755 -0.00375 0.00000 -0.00476 -0.00424 2.80330 R21 5.47353 0.00009 0.00000 0.04011 0.03935 5.51288 R22 4.26715 0.00090 0.00000 0.04995 0.05131 4.31847 R23 4.23477 0.00094 0.00000 0.14756 0.14782 4.38259 R24 2.01588 0.00000 0.00000 0.00071 0.00071 2.01658 R25 2.63021 0.00229 0.00000 0.00043 -0.00023 2.62998 R26 6.70668 -0.00077 0.00000 0.09708 0.09629 6.80297 R27 2.01722 -0.00026 0.00000 -0.00077 -0.00077 2.01644 R28 6.63779 -0.00093 0.00000 0.10230 0.10009 6.73788 R29 2.03048 0.00041 0.00000 0.00050 0.00054 2.03102 R30 2.04456 0.00004 0.00000 -0.00007 -0.00007 2.04449 R31 2.03584 -0.00016 0.00000 -0.00041 -0.00041 2.03544 R32 2.04479 -0.00007 0.00000 0.00041 0.00041 2.04520 R33 2.03109 0.00034 0.00000 0.00135 0.00194 2.03303 R34 2.03593 -0.00010 0.00000 -0.00019 -0.00019 2.03574 A1 2.07323 -0.00046 0.00000 -0.00162 -0.00173 2.07151 A2 2.08605 0.00001 0.00000 0.00075 0.00074 2.08679 A3 2.11080 0.00049 0.00000 0.00224 0.00226 2.11306 A4 2.07193 -0.00009 0.00000 -0.00354 -0.00373 2.06820 A5 2.11481 -0.00040 0.00000 0.00454 0.00476 2.11957 A6 2.08526 0.00045 0.00000 -0.00208 -0.00219 2.08307 A7 2.09399 -0.00044 0.00000 0.00408 0.00400 2.09799 A8 2.20287 -0.00029 0.00000 -0.00169 -0.00170 2.20117 A9 1.71048 -0.00007 0.00000 -0.00300 -0.00296 1.70752 A10 1.89765 0.00035 0.00000 0.00346 0.00371 1.90137 A11 1.51066 0.00072 0.00000 -0.01097 -0.01104 1.49962 A12 1.86162 0.00028 0.00000 0.00089 0.00036 1.86198 A13 2.08130 0.00025 0.00000 0.00215 0.00212 2.08342 A14 2.20105 -0.00044 0.00000 -0.00615 -0.00647 2.19459 A15 1.71889 0.00021 0.00000 0.00720 0.00724 1.72613 A16 1.90334 0.00011 0.00000 0.00162 0.00211 1.90545 A17 1.50771 0.00048 0.00000 0.01180 0.01163 1.51934 A18 1.87268 -0.00037 0.00000 -0.01165 -0.01188 1.86080 A19 2.13400 -0.00042 0.00000 -0.00413 -0.00477 2.12923 A20 2.13149 -0.00030 0.00000 -0.00095 -0.00082 2.13067 A21 2.11662 0.00132 0.00000 0.00338 0.00364 2.12026 A22 1.86115 -0.00157 0.00000 -0.00001 0.00012 1.86126 A23 2.16991 0.00039 0.00000 0.01356 0.01363 2.18354 A24 2.30532 0.00026 0.00000 -0.00339 -0.00378 2.30154 A25 2.12276 0.00013 0.00000 -0.00282 -0.00178 2.12098 A26 1.85708 -0.00061 0.00000 0.00112 0.00080 1.85788 A27 2.26788 -0.00009 0.00000 -0.05418 -0.05429 2.21359 A28 2.30332 0.00047 0.00000 0.00167 0.00094 2.30426 A29 1.92724 0.00184 0.00000 0.00274 0.00237 1.92961 A30 1.67524 0.00021 0.00000 0.01325 0.01293 1.68817 A31 1.56818 0.00036 0.00000 0.00257 0.00285 1.57103 A32 1.91121 -0.00022 0.00000 0.00511 0.00508 1.91629 A33 0.90784 0.00010 0.00000 -0.01525 -0.01562 0.89222 A34 2.08546 -0.00046 0.00000 -0.00443 -0.00466 2.08079 A35 1.87397 0.00055 0.00000 0.00000 -0.00009 1.87388 A36 2.21522 -0.00029 0.00000 -0.00551 -0.00542 2.20980 A37 1.58616 0.00025 0.00000 0.00322 0.00330 1.58946 A38 2.44691 0.00003 0.00000 -0.00038 -0.00064 2.44627 A39 1.70212 0.00020 0.00000 -0.01243 -0.01319 1.68894 A40 1.90303 -0.00005 0.00000 -0.00125 -0.00140 1.90162 A41 1.55663 0.00017 0.00000 0.00058 0.00108 1.55771 A42 0.92273 -0.00011 0.00000 -0.02216 -0.02216 0.90057 A43 1.88002 -0.00012 0.00000 0.00165 0.00199 1.88202 A44 2.07650 -0.00005 0.00000 0.00713 0.00678 2.08328 A45 2.21580 0.00001 0.00000 -0.00246 -0.00241 2.21339 A46 2.50826 -0.00039 0.00000 -0.04827 -0.04837 2.45988 A47 1.51960 0.00038 0.00000 0.04551 0.04535 1.56494 A48 1.92388 -0.00019 0.00000 0.00684 0.00510 1.92898 A49 1.93165 0.00006 0.00000 -0.00389 -0.00282 1.92883 A50 1.83117 -0.00044 0.00000 -0.00290 -0.00282 1.82834 A51 1.94241 0.00007 0.00000 -0.00054 -0.00084 1.94157 A52 1.92192 0.00044 0.00000 -0.00314 -0.00203 1.91989 A53 1.90971 0.00005 0.00000 0.00348 0.00331 1.91302 A54 2.06325 0.00000 0.00000 -0.01243 -0.01262 2.05063 A55 0.76737 -0.00125 0.00000 -0.01893 -0.01789 0.74948 A56 2.41340 -0.00080 0.00000 -0.04475 -0.04794 2.36546 A57 1.65308 0.00048 0.00000 -0.01322 -0.01188 1.64120 A58 1.93048 0.00004 0.00000 -0.00139 -0.00117 1.92932 A59 1.93116 -0.00041 0.00000 0.00275 0.00283 1.93399 A60 1.82752 -0.00024 0.00000 0.00309 0.00282 1.83033 A61 1.94627 -0.00002 0.00000 -0.00467 -0.00510 1.94117 A62 1.91064 -0.00003 0.00000 0.00050 0.00051 1.91115 A63 1.91405 0.00066 0.00000 0.00022 0.00061 1.91466 A64 2.04898 0.00032 0.00000 -0.03511 -0.03571 2.01327 A65 0.75450 -0.00165 0.00000 -0.01348 -0.01310 0.74140 A66 2.36565 -0.00096 0.00000 -0.05580 -0.05583 2.30982 A67 1.64022 0.00082 0.00000 -0.03565 -0.03573 1.60450 D1 0.00057 0.00021 0.00000 -0.00555 -0.00560 -0.00503 D2 2.98112 -0.00002 0.00000 -0.01346 -0.01394 2.96718 D3 -2.96695 -0.00007 0.00000 -0.01469 -0.01429 -2.98124 D4 0.01360 -0.00030 0.00000 -0.02260 -0.02262 -0.00903 D5 2.80774 -0.00066 0.00000 -0.00074 -0.00062 2.80712 D6 0.15728 0.00024 0.00000 -0.01704 -0.01770 0.13957 D7 -1.89361 0.00008 0.00000 -0.01464 -0.01463 -1.90824 D8 -0.50919 -0.00042 0.00000 0.00824 0.00790 -0.50129 D9 3.12354 0.00049 0.00000 -0.00807 -0.00918 3.11435 D10 1.07265 0.00032 0.00000 -0.00566 -0.00611 1.06654 D11 0.50709 0.00083 0.00000 0.02160 0.02196 0.52905 D12 3.13648 0.00068 0.00000 0.01638 0.01726 -3.12944 D13 -1.07419 0.00011 0.00000 0.00358 0.00405 -1.07014 D14 -2.79675 0.00055 0.00000 0.01351 0.01342 -2.78333 D15 -0.16736 0.00039 0.00000 0.00829 0.00873 -0.15864 D16 1.90515 -0.00017 0.00000 -0.00451 -0.00449 1.90066 D17 -0.25082 -0.00009 0.00000 0.03846 0.03896 -0.21185 D18 -2.94640 0.00089 0.00000 0.02331 0.02319 -2.92321 D19 1.73075 -0.00011 0.00000 0.03400 0.03408 1.76483 D20 0.98835 0.00036 0.00000 0.02967 0.03000 1.01835 D21 -0.96177 0.00042 0.00000 0.03349 0.03374 -0.92803 D22 3.06757 0.00035 0.00000 0.03625 0.03627 3.10385 D23 1.55027 0.00000 0.00000 -0.01983 -0.02013 1.53014 D24 3.07930 0.00001 0.00000 0.03236 0.03268 3.11198 D25 1.12918 0.00007 0.00000 0.03617 0.03642 1.16560 D26 -1.12466 -0.00001 0.00000 0.03894 0.03895 -1.08571 D27 -2.64196 -0.00035 0.00000 -0.01714 -0.01746 -2.65942 D28 -1.30976 0.00060 0.00000 0.03277 0.03332 -1.27644 D29 3.02330 0.00065 0.00000 0.03658 0.03706 3.06037 D30 0.76946 0.00058 0.00000 0.03934 0.03959 0.80906 D31 -0.74783 0.00023 0.00000 -0.01673 -0.01681 -0.76465 D32 0.25523 -0.00039 0.00000 -0.07396 -0.07434 0.18088 D33 2.92737 -0.00048 0.00000 -0.07835 -0.07834 2.84903 D34 -1.74732 -0.00004 0.00000 -0.06893 -0.06908 -1.81640 D35 -1.04937 -0.00025 0.00000 0.01564 0.01562 -1.03375 D36 -3.13761 0.00016 0.00000 0.01904 0.01916 -3.11846 D37 0.88497 0.00038 0.00000 0.02245 0.02233 0.90730 D38 -1.54528 0.00020 0.00000 0.02141 0.02140 -1.52387 D39 -3.12719 -0.00057 0.00000 0.01179 0.01166 -3.11553 D40 1.06775 -0.00016 0.00000 0.01519 0.01520 1.08295 D41 -1.19285 0.00006 0.00000 0.01860 0.01837 -1.17448 D42 2.66008 -0.00012 0.00000 0.01756 0.01745 2.67753 D43 1.25638 -0.00082 0.00000 0.00692 0.00646 1.26284 D44 -0.83186 -0.00041 0.00000 0.01032 0.01000 -0.82186 D45 -3.09246 -0.00019 0.00000 0.01373 0.01317 -3.07929 D46 0.76047 -0.00037 0.00000 0.01270 0.01225 0.77272 D47 -1.07300 0.00015 0.00000 0.03263 0.03201 -1.04098 D48 1.09264 -0.00013 0.00000 0.02761 0.02665 1.11930 D49 -3.12959 0.00031 0.00000 0.03099 0.03041 -3.09919 D50 -1.11853 0.00027 0.00000 0.01705 0.01881 -1.09972 D51 1.03788 0.00026 0.00000 0.01845 0.01934 1.05722 D52 3.09602 0.00009 0.00000 0.01895 0.02024 3.11626 D53 -2.94062 -0.00022 0.00000 -0.02480 -0.02495 -2.96556 D54 0.21449 -0.00028 0.00000 -0.02372 -0.02361 0.19088 D55 2.34124 -0.00051 0.00000 -0.03818 -0.03841 2.30282 D56 1.82826 0.00030 0.00000 0.02673 0.02642 1.85468 D57 -2.82784 0.00078 0.00000 0.03669 0.03641 -2.79143 D58 -0.13724 0.00032 0.00000 0.01617 0.01596 -0.12128 D59 -1.29777 0.00022 0.00000 0.02790 0.02786 -1.26991 D60 0.32932 0.00069 0.00000 0.03786 0.03785 0.36717 D61 3.01991 0.00024 0.00000 0.01734 0.01740 3.03732 D62 -1.93344 -0.00011 0.00000 -0.05003 -0.04917 -1.98261 D63 2.94369 0.00037 0.00000 0.02503 0.02532 2.96901 D64 -0.20509 0.00024 0.00000 0.02135 0.02146 -0.18363 D65 -2.32457 0.00020 0.00000 0.01926 0.02049 -2.30408 D66 -1.85617 -0.00029 0.00000 -0.00496 -0.00474 -1.86091 D67 0.11262 -0.00030 0.00000 -0.01086 -0.01099 0.10163 D68 2.79939 -0.00059 0.00000 0.00020 0.00042 2.79980 D69 1.27719 -0.00044 0.00000 -0.00920 -0.00919 1.26801 D70 -3.03721 -0.00045 0.00000 -0.01510 -0.01544 -3.05264 D71 -0.35044 -0.00074 0.00000 -0.00405 -0.00403 -0.35447 D72 1.84684 0.00047 0.00000 0.09416 0.09458 1.94142 D73 0.04451 -0.00015 0.00000 -0.03439 -0.03458 0.00993 D74 -1.78481 -0.00030 0.00000 -0.02044 -0.01986 -1.80467 D75 1.85851 0.00004 0.00000 -0.03602 -0.03562 1.82290 D76 -0.87143 -0.00011 0.00000 -0.02224 -0.02188 -0.89331 D77 1.84397 0.00024 0.00000 -0.01729 -0.01784 1.82614 D78 0.01466 0.00009 0.00000 -0.00333 -0.00312 0.01154 D79 -2.62520 0.00043 0.00000 -0.01892 -0.01887 -2.64408 D80 0.92804 0.00028 0.00000 -0.00514 -0.00514 0.92291 D81 -1.79211 -0.00028 0.00000 -0.03925 -0.03981 -1.83192 D82 2.66176 -0.00044 0.00000 -0.02530 -0.02510 2.63667 D83 0.02190 -0.00009 0.00000 -0.04088 -0.04085 -0.01895 D84 -2.70804 -0.00025 0.00000 -0.02710 -0.02711 -2.73515 D85 0.97821 -0.00028 0.00000 -0.05271 -0.05344 0.92477 D86 -0.85110 -0.00044 0.00000 -0.03876 -0.03873 -0.88983 D87 2.79222 -0.00009 0.00000 -0.05434 -0.05448 2.73774 D88 0.06228 -0.00025 0.00000 -0.04056 -0.04074 0.02153 D89 2.91714 0.00024 0.00000 0.01072 0.01057 2.92771 D90 -0.46734 -0.00064 0.00000 -0.02543 -0.02621 -0.49355 D91 -1.81056 0.00050 0.00000 0.01105 0.01114 -1.79942 D92 1.08814 -0.00038 0.00000 -0.02510 -0.02564 1.06250 D93 1.62534 0.00057 0.00000 0.02280 0.02303 1.64837 D94 -1.75915 -0.00031 0.00000 -0.01335 -0.01375 -1.77289 D95 -2.81384 -0.00021 0.00000 -0.07470 -0.07669 -2.89053 D96 0.44409 0.00018 0.00000 0.03284 0.03400 0.47809 D97 -1.58995 -0.00001 0.00000 -0.05290 -0.05442 -1.64437 D98 1.66798 0.00039 0.00000 0.05464 0.05627 1.72425 D99 1.87754 -0.00014 0.00000 -0.04240 -0.04362 1.83392 D100 -1.14772 0.00026 0.00000 0.06514 0.06707 -1.08064 D101 0.25771 -0.00006 0.00000 -0.06751 -0.06877 0.18894 D102 0.01110 0.00030 0.00000 -0.12772 -0.12426 -0.11316 D103 0.13249 0.00044 0.00000 -0.02399 -0.02496 0.10752 D104 -1.89243 -0.00005 0.00000 -0.06700 -0.06819 -1.96062 D105 -2.13903 0.00032 0.00000 -0.12721 -0.12368 -2.26271 D106 -2.01765 0.00046 0.00000 -0.02348 -0.02438 -2.04203 D107 2.26988 -0.00045 0.00000 -0.06890 -0.07043 2.19945 D108 2.02328 -0.00009 0.00000 -0.12911 -0.12592 1.89736 D109 2.14466 0.00006 0.00000 -0.02537 -0.02662 2.11804 D110 -0.19707 0.00031 0.00000 0.02409 0.02377 -0.17331 D111 0.12390 -0.00014 0.00000 0.01862 0.01820 0.14210 D112 -0.11352 -0.00034 0.00000 0.00055 0.00067 -0.11286 D113 1.95949 0.00005 0.00000 0.02095 0.02067 1.98016 D114 2.28047 -0.00040 0.00000 0.01549 0.01510 2.29557 D115 2.04304 -0.00060 0.00000 -0.00259 -0.00243 2.04061 D116 -2.20443 0.00046 0.00000 0.01865 0.01837 -2.18606 D117 -1.88345 0.00000 0.00000 0.01318 0.01280 -1.87065 D118 -2.12088 -0.00020 0.00000 -0.00489 -0.00473 -2.12561 Item Value Threshold Converged? Maximum Force 0.005015 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.163632 0.001800 NO RMS Displacement 0.031195 0.001200 NO Predicted change in Energy=-7.708746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693576 -0.706299 0.225090 2 1 0 -1.212594 -1.540331 -0.201875 3 6 0 0.682395 -0.707710 0.212353 4 1 0 1.188647 -1.546506 -0.220688 5 6 0 -1.404026 0.423850 0.596002 6 1 0 -0.980868 1.122906 1.283852 7 6 0 1.411072 0.422167 0.559095 8 1 0 1.005777 1.109506 1.270171 9 8 0 2.768397 0.522180 0.564165 10 8 0 -2.757112 0.548428 0.616849 11 6 0 1.155655 0.925871 -2.112863 12 6 0 -1.134415 0.934223 -2.110530 13 8 0 0.011386 0.359658 -2.663308 14 8 0 -2.220903 0.721450 -2.562548 15 8 0 2.241331 0.709399 -2.568178 16 6 0 0.710949 1.740386 -0.950079 17 1 0 1.351017 2.508261 -0.576656 18 6 0 -0.680712 1.750879 -0.958214 19 1 0 -1.316626 2.519132 -0.578727 20 6 0 -3.633506 -0.434511 -0.003015 21 1 0 -3.465617 -0.473121 -1.063888 22 1 0 -3.494559 -1.406424 0.451493 23 1 0 -4.630176 -0.079890 0.199595 24 6 0 3.619004 -0.505908 -0.014331 25 1 0 3.453409 -1.456233 0.476355 26 1 0 3.458526 -0.582315 -1.075382 27 1 0 4.625229 -0.172542 0.177712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071115 0.000000 3 C 1.376031 2.110883 0.000000 4 H 2.108893 2.401323 1.071165 0.000000 5 C 1.385479 2.128676 2.404323 3.357267 0.000000 6 H 2.132957 3.058417 2.695498 3.754491 1.068120 7 C 2.411335 3.363643 1.388461 2.129134 2.815340 8 H 2.697618 3.756292 2.127400 3.051312 2.594567 9 O 3.689091 4.548523 2.446999 2.718652 4.173703 10 O 2.446630 2.723740 3.683980 4.545243 1.358969 11 C 3.398479 3.916967 2.880832 3.113529 3.760577 12 C 2.888039 3.126099 3.375282 3.888719 2.767397 13 O 3.158493 3.341667 3.139896 3.314483 3.553957 14 O 3.484554 3.421274 4.262829 4.717305 3.276018 15 O 4.291879 4.752923 3.488528 3.421690 4.835515 16 C 3.056138 3.875943 2.710210 3.400569 2.932022 17 H 3.893142 4.806627 3.378174 4.073599 3.648309 18 C 2.727288 3.418627 3.045152 3.861502 2.167897 19 H 3.381970 4.078245 3.877422 4.788946 2.403712 20 C 2.961265 2.668932 4.329899 4.953492 2.462963 21 H 3.065949 2.637824 4.346243 4.850291 2.794629 22 H 2.896021 2.377432 4.241737 4.733273 2.782286 23 H 3.986209 3.738172 5.349555 6.015506 3.289216 24 C 4.323867 4.944648 2.952250 2.651804 5.144686 25 H 4.221732 4.715788 2.882447 2.371321 5.209962 26 H 4.352763 4.847697 3.062823 2.610079 5.239304 27 H 5.345730 6.007921 3.979139 3.722445 6.073102 6 7 8 9 10 6 H 0.000000 7 C 2.595705 0.000000 8 H 1.986737 1.068797 0.000000 9 O 3.864687 1.361014 1.987518 0.000000 10 O 1.982413 4.170496 3.860178 5.525823 0.000000 11 C 4.017615 2.730992 3.391328 3.151251 4.785764 12 C 3.403088 3.724057 4.005032 4.749285 3.196964 13 O 4.140916 3.513817 4.125935 4.247835 4.296469 14 O 4.061237 4.798486 5.025116 5.891448 3.228935 15 O 5.039017 3.248334 4.052111 3.181890 5.929144 16 C 2.869490 2.122612 2.326896 2.830204 3.987916 17 H 3.289131 2.375989 2.342322 2.693502 4.705542 18 C 2.347617 2.905729 2.867282 3.965311 2.870218 19 H 2.351889 3.623843 3.286187 4.688436 2.718101 20 C 3.334377 5.147585 5.052518 6.497793 1.455496 21 H 3.772687 5.217059 5.286388 6.519518 2.090554 22 H 3.661827 5.236462 5.220456 6.554146 2.095858 23 H 3.992466 6.072724 5.858734 7.431977 2.019221 24 C 5.049469 2.462744 3.329935 1.454357 6.493449 25 H 5.192959 2.776036 3.633740 2.095489 6.527556 26 H 5.308670 2.805810 3.792078 2.093873 6.540365 27 H 5.859186 3.290888 3.992186 2.019854 7.430451 11 12 13 14 15 11 C 0.000000 12 C 2.290086 0.000000 13 O 1.390301 1.395904 0.000000 14 O 3.412499 1.195847 2.263661 0.000000 15 O 1.197024 3.414037 2.259208 4.462254 0.000000 16 C 1.487705 2.324202 2.308885 3.497720 2.454231 17 H 2.214059 3.317791 3.281040 4.460390 2.827494 18 C 2.320796 1.483444 2.306911 2.450674 3.494997 19 H 3.317262 2.211686 3.282137 2.825760 4.460057 20 C 5.407232 3.544081 4.581823 3.143708 6.511705 21 H 4.941020 2.917290 3.916787 2.285234 6.019178 22 H 5.800001 4.196769 5.011255 3.903138 6.818765 23 H 6.311486 4.311085 5.471153 3.751823 7.449910 24 C 3.538633 5.391013 4.558639 6.488786 3.145964 25 H 4.202160 5.783976 5.000246 6.795223 3.927884 26 H 2.941804 4.946365 3.910446 6.013932 2.319165 27 H 4.300139 6.295592 5.444463 7.428175 3.741751 16 17 18 19 20 16 C 0.000000 17 H 1.067129 0.000000 18 C 1.391724 2.201622 0.000000 19 H 2.203499 2.667667 1.067057 0.000000 20 C 4.949889 5.816739 3.795699 3.797813 0.000000 21 H 4.728242 5.685596 3.565535 3.715793 1.074769 22 H 5.436278 6.313593 4.457979 4.605946 1.081896 23 H 5.758713 6.563214 4.504499 4.282560 1.077106 24 C 3.791866 3.813815 4.946874 5.816344 7.252871 25 H 4.446816 4.609349 5.425359 6.298410 7.176216 26 H 3.599975 3.773855 4.752979 5.715568 7.174171 27 H 4.500311 4.298400 5.756986 6.566807 8.264866 21 22 23 24 25 21 H 0.000000 22 H 1.779964 0.000000 23 H 1.762730 1.764305 0.000000 24 C 7.162018 7.185451 8.262944 0.000000 25 H 7.156241 6.948191 8.204589 1.082272 0.000000 26 H 6.925013 7.166302 8.203968 1.075835 1.780911 27 H 8.191075 8.217565 9.255895 1.077266 1.763579 26 27 26 H 0.000000 27 H 1.760499 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.698811 1.243177 -0.764565 2 1 0 1.209965 1.101238 -1.695083 3 6 0 -0.677203 1.238640 -0.759378 4 1 0 -1.191346 1.097740 -1.688462 5 6 0 1.418334 1.231387 0.419369 6 1 0 1.004185 1.663109 1.304229 7 6 0 -1.396924 1.211440 0.427671 8 1 0 -0.982550 1.664640 1.302446 9 8 0 -2.753589 1.191402 0.534530 10 8 0 2.772218 1.204523 0.533696 11 6 0 -1.158261 -1.483152 0.052791 12 6 0 1.131775 -1.495397 0.043844 13 8 0 -0.021275 -1.830618 -0.667950 14 8 0 2.213701 -1.861765 -0.310077 15 8 0 -2.248452 -1.840277 -0.288984 16 6 0 -0.700449 -0.642430 1.191589 17 1 0 -1.333414 -0.529564 2.043281 18 6 0 0.691152 -0.660652 1.188247 19 1 0 1.334162 -0.548732 2.032417 20 6 0 3.638478 0.925280 -0.602123 21 1 0 3.462601 -0.067241 -0.975080 22 1 0 3.497378 1.666231 -1.377740 23 1 0 4.638594 0.999332 -0.209132 24 6 0 -3.614208 0.974644 -0.617644 25 1 0 -3.450391 1.741449 -1.363624 26 1 0 -3.461947 -0.007707 -1.029013 27 1 0 -4.617099 1.055763 -0.232766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0379013 0.4931212 0.3874131 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.2935008812 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630317632 A.U. after 12 cycles Convg = 0.8712D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118595 0.000015483 -0.000114474 2 1 0.000140404 -0.000016526 0.000312796 3 6 0.001731474 -0.001398543 -0.000311010 4 1 -0.000182984 -0.000051858 0.000090019 5 6 0.001896012 0.003038148 -0.001415198 6 1 0.000472418 -0.000940767 0.001022000 7 6 -0.005692847 0.000384753 0.000995843 8 1 0.000335996 -0.000121285 0.000761943 9 8 0.005818275 -0.001186353 -0.001528885 10 8 -0.004277724 -0.001422301 -0.001195983 11 6 0.004412089 0.001031062 -0.000172500 12 6 0.000433327 0.001533559 0.000975782 13 8 -0.002129080 0.003035630 0.001906991 14 8 0.001589413 0.000141371 0.000527129 15 8 -0.003418579 0.001017829 0.002215838 16 6 0.001968166 -0.004634546 -0.003743897 17 1 -0.000348578 0.000605780 -0.000794677 18 6 -0.003065041 -0.003761463 -0.001146228 19 1 0.000488713 0.000438649 -0.000635994 20 6 0.000318510 0.001147256 0.000880354 21 1 0.000693768 -0.000245773 0.000057975 22 1 0.000072514 -0.000026534 0.000168111 23 1 0.000111805 -0.000020470 0.000121975 24 6 0.000110919 0.001184517 0.000175929 25 1 -0.000202523 0.000120019 -0.000025662 26 1 -0.001164177 -0.000120655 0.000559456 27 1 -0.000230865 0.000253020 0.000312367 ------------------------------------------------------------------- Cartesian Forces: Max 0.005818275 RMS 0.001757177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004403984 RMS 0.000719847 Search for a saddle point. Step number 58 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 27 28 31 32 34 35 41 46 51 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06088 -0.00058 0.00054 0.00156 0.00241 Eigenvalues --- 0.00517 0.00724 0.00948 0.01333 0.01553 Eigenvalues --- 0.01766 0.01922 0.01947 0.02036 0.02060 Eigenvalues --- 0.02571 0.02790 0.03194 0.03370 0.03707 Eigenvalues --- 0.03787 0.04232 0.04509 0.04576 0.04756 Eigenvalues --- 0.04839 0.04942 0.05212 0.05239 0.05590 Eigenvalues --- 0.05832 0.05972 0.07209 0.08255 0.08851 Eigenvalues --- 0.09474 0.10417 0.10651 0.11289 0.11544 Eigenvalues --- 0.12212 0.12650 0.14192 0.14370 0.14693 Eigenvalues --- 0.15374 0.16124 0.16510 0.17652 0.17683 Eigenvalues --- 0.20836 0.23871 0.26873 0.31683 0.32776 Eigenvalues --- 0.34101 0.34578 0.36563 0.36670 0.38951 Eigenvalues --- 0.40040 0.40068 0.40178 0.40365 0.40574 Eigenvalues --- 0.40660 0.40779 0.40956 0.41193 0.41641 Eigenvalues --- 0.45107 0.50447 0.54406 0.67884 0.78902 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R28 1 -0.54068 -0.52330 0.16554 -0.16545 -0.13854 D33 D11 D82 D8 D18 1 -0.13713 0.13508 -0.13130 -0.12924 0.12658 RFO step: Lambda0=5.273243903D-05 Lambda=-8.08944272D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.03925035 RMS(Int)= 0.00375371 Iteration 2 RMS(Cart)= 0.00253470 RMS(Int)= 0.00147610 Iteration 3 RMS(Cart)= 0.00002280 RMS(Int)= 0.00147590 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00147590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02411 -0.00018 0.00000 -0.00021 -0.00021 2.02390 R2 2.60032 0.00072 0.00000 0.00236 0.00257 2.60290 R3 2.61818 0.00107 0.00000 -0.00009 0.00024 2.61842 R4 2.02421 -0.00008 0.00000 -0.00022 -0.00022 2.02399 R5 2.62381 0.00018 0.00000 -0.00671 -0.00682 2.61699 R6 2.01845 0.00023 0.00000 0.00142 0.00142 2.01987 R7 2.56808 0.00299 0.00000 0.01207 0.01180 2.57988 R8 4.09673 -0.00064 0.00000 -0.10327 -0.10330 3.99343 R9 2.01973 0.00030 0.00000 -0.00115 -0.00115 2.01858 R10 2.57194 0.00440 0.00000 -0.00844 -0.00742 2.56453 R11 4.01115 0.00065 0.00000 0.11381 0.11542 4.12657 R12 2.74834 -0.00195 0.00000 -0.00240 -0.00095 2.74738 R13 2.75049 -0.00171 0.00000 -0.00505 -0.00429 2.74620 R14 2.62729 -0.00010 0.00000 0.00688 0.00727 2.63455 R15 2.26205 -0.00371 0.00000 -0.00648 -0.00076 2.26129 R16 2.81135 -0.00375 0.00000 -0.01392 -0.01209 2.79926 R17 5.55920 -0.00010 0.00000 -0.03499 -0.03653 5.52267 R18 2.63788 -0.00202 0.00000 -0.00771 -0.00666 2.63122 R19 2.25982 -0.00132 0.00000 -0.00303 -0.00263 2.25720 R20 2.80330 -0.00367 0.00000 0.01106 0.01128 2.81458 R21 5.51288 0.00021 0.00000 0.10983 0.10996 5.62284 R22 4.31847 0.00043 0.00000 0.09218 0.09257 4.41103 R23 4.38259 0.00018 0.00000 0.01293 0.01643 4.39902 R24 2.01658 -0.00005 0.00000 -0.00110 -0.00110 2.01549 R25 2.62998 0.00143 0.00000 -0.00250 -0.00359 2.62639 R26 6.80297 -0.00061 0.00000 0.04738 0.04164 6.84460 R27 2.01644 -0.00020 0.00000 0.00095 0.00095 2.01740 R28 6.73788 -0.00074 0.00000 0.06549 0.06454 6.80242 R29 2.03102 0.00029 0.00000 0.00017 0.00083 2.03185 R30 2.04449 0.00010 0.00000 0.00092 0.00092 2.04541 R31 2.03544 -0.00009 0.00000 0.00018 0.00018 2.03561 R32 2.04520 -0.00009 0.00000 -0.00014 -0.00014 2.04505 R33 2.03303 -0.00015 0.00000 -0.00127 -0.00184 2.03120 R34 2.03574 -0.00008 0.00000 -0.00098 -0.00098 2.03475 A1 2.07151 -0.00034 0.00000 -0.00453 -0.00492 2.06659 A2 2.08679 -0.00019 0.00000 -0.00001 -0.00031 2.08648 A3 2.11306 0.00053 0.00000 0.00369 0.00430 2.11736 A4 2.06820 0.00016 0.00000 -0.00437 -0.00454 2.06365 A5 2.11957 -0.00078 0.00000 0.00977 0.00994 2.12951 A6 2.08307 0.00060 0.00000 -0.00393 -0.00403 2.07904 A7 2.09799 -0.00046 0.00000 -0.00461 -0.00492 2.09308 A8 2.20117 -0.00025 0.00000 -0.00657 -0.00706 2.19411 A9 1.70752 0.00002 0.00000 0.01713 0.01706 1.72458 A10 1.90137 0.00043 0.00000 0.00134 0.00200 1.90336 A11 1.49962 0.00058 0.00000 0.02590 0.02577 1.52539 A12 1.86198 0.00011 0.00000 -0.01851 -0.01856 1.84342 A13 2.08342 0.00020 0.00000 0.01561 0.01498 2.09840 A14 2.19459 -0.00041 0.00000 -0.00162 -0.00185 2.19274 A15 1.72613 0.00018 0.00000 -0.01159 -0.01201 1.71412 A16 1.90545 0.00016 0.00000 0.00562 0.00570 1.91115 A17 1.51934 0.00035 0.00000 -0.02986 -0.02925 1.49010 A18 1.86080 -0.00031 0.00000 0.00026 0.00001 1.86082 A19 2.12923 -0.00041 0.00000 -0.00238 -0.00256 2.12667 A20 2.13067 -0.00018 0.00000 -0.00125 -0.00195 2.12872 A21 2.12026 0.00122 0.00000 -0.00220 -0.00078 2.11948 A22 1.86126 -0.00152 0.00000 -0.00020 -0.00140 1.85986 A23 2.18354 0.00043 0.00000 -0.07439 -0.07384 2.10970 A24 2.30154 0.00031 0.00000 0.00244 0.00221 2.30375 A25 2.12098 0.00008 0.00000 0.00332 0.00360 2.12458 A26 1.85788 -0.00074 0.00000 0.00006 0.00039 1.85827 A27 2.21359 0.00003 0.00000 0.02862 0.02811 2.24170 A28 2.30426 0.00067 0.00000 -0.00339 -0.00402 2.30023 A29 1.92961 0.00169 0.00000 0.00414 0.00380 1.93340 A30 1.68817 0.00004 0.00000 -0.01651 -0.01840 1.66977 A31 1.57103 0.00027 0.00000 -0.00141 -0.00048 1.57055 A32 1.91629 -0.00009 0.00000 -0.01766 -0.01793 1.89836 A33 0.89222 0.00010 0.00000 -0.02582 -0.02600 0.86622 A34 2.08079 -0.00041 0.00000 0.01026 0.00967 2.09047 A35 1.87388 0.00056 0.00000 0.00884 0.00973 1.88361 A36 2.20980 -0.00031 0.00000 -0.00095 -0.00148 2.20832 A37 1.58946 0.00008 0.00000 0.06716 0.06628 1.65574 A38 2.44627 0.00024 0.00000 -0.07858 -0.07832 2.36795 A39 1.68894 0.00021 0.00000 0.01889 0.01830 1.70724 A40 1.90162 -0.00007 0.00000 0.02502 0.02515 1.92677 A41 1.55771 0.00010 0.00000 -0.00080 -0.00032 1.55739 A42 0.90057 0.00006 0.00000 -0.00675 -0.00742 0.89314 A43 1.88202 0.00004 0.00000 -0.00543 -0.00595 1.87606 A44 2.08328 -0.00016 0.00000 -0.00729 -0.00750 2.07578 A45 2.21339 0.00000 0.00000 -0.00757 -0.00785 2.20554 A46 2.45988 -0.00013 0.00000 0.01557 0.01550 2.47539 A47 1.56494 0.00016 0.00000 -0.00132 -0.00126 1.56368 A48 1.92898 -0.00034 0.00000 0.00348 0.00364 1.93262 A49 1.92883 0.00014 0.00000 -0.00007 0.00025 1.92908 A50 1.82834 -0.00010 0.00000 0.00306 0.00265 1.83099 A51 1.94157 0.00011 0.00000 -0.00344 -0.00402 1.93755 A52 1.91989 0.00028 0.00000 -0.00155 -0.00103 1.91886 A53 1.91302 -0.00009 0.00000 -0.00114 -0.00114 1.91188 A54 2.05063 -0.00003 0.00000 -0.04204 -0.04267 2.00796 A55 0.74948 -0.00077 0.00000 -0.00799 -0.00772 0.74176 A56 2.36546 -0.00035 0.00000 -0.06083 -0.06098 2.30448 A57 1.64120 0.00050 0.00000 -0.04601 -0.04598 1.59522 A58 1.92932 0.00013 0.00000 -0.00630 -0.00372 1.92560 A59 1.93399 -0.00029 0.00000 0.00175 -0.00387 1.93013 A60 1.83033 -0.00030 0.00000 -0.00046 0.00059 1.83093 A61 1.94117 -0.00006 0.00000 -0.00031 0.00049 1.94166 A62 1.91115 -0.00001 0.00000 0.00608 0.00556 1.91671 A63 1.91466 0.00053 0.00000 -0.00064 0.00108 1.91574 A64 2.01327 0.00025 0.00000 0.01922 0.01814 2.03141 A65 0.74140 -0.00138 0.00000 -0.01174 -0.00908 0.73232 A66 2.30982 -0.00067 0.00000 -0.03907 -0.04745 2.26237 A67 1.60450 0.00082 0.00000 0.01931 0.02293 1.62743 D1 -0.00503 0.00024 0.00000 0.00467 0.00466 -0.00038 D2 2.96718 0.00012 0.00000 0.01419 0.01381 2.98099 D3 -2.98124 0.00019 0.00000 0.01058 0.01103 -2.97021 D4 -0.00903 0.00007 0.00000 0.02010 0.02018 0.01115 D5 2.80712 -0.00049 0.00000 -0.02866 -0.02846 2.77866 D6 0.13957 0.00017 0.00000 -0.00230 -0.00284 0.13673 D7 -1.90824 0.00014 0.00000 0.01085 0.01074 -1.89749 D8 -0.50129 -0.00045 0.00000 -0.03504 -0.03533 -0.53661 D9 3.11435 0.00020 0.00000 -0.00868 -0.00971 3.10464 D10 1.06654 0.00017 0.00000 0.00447 0.00388 1.07042 D11 0.52905 0.00055 0.00000 -0.01317 -0.01292 0.51614 D12 -3.12944 0.00048 0.00000 0.03632 0.03734 -3.09210 D13 -1.07014 0.00000 0.00000 0.02536 0.02566 -1.04449 D14 -2.78333 0.00038 0.00000 -0.00359 -0.00372 -2.78705 D15 -0.15864 0.00031 0.00000 0.04589 0.04653 -0.11210 D16 1.90066 -0.00017 0.00000 0.03493 0.03486 1.93551 D17 -0.21185 -0.00003 0.00000 0.07171 0.07229 -0.13956 D18 -2.92321 0.00075 0.00000 0.09673 0.09690 -2.82631 D19 1.76483 -0.00006 0.00000 0.07429 0.07454 1.83936 D20 1.01835 0.00034 0.00000 -0.01222 -0.01247 1.00588 D21 -0.92803 0.00022 0.00000 -0.02075 -0.02097 -0.94900 D22 3.10385 0.00020 0.00000 -0.01870 -0.01905 3.08479 D23 1.53014 0.00008 0.00000 -0.01775 -0.01780 1.51234 D24 3.11198 -0.00006 0.00000 -0.01388 -0.01367 3.09830 D25 1.16560 -0.00017 0.00000 -0.02241 -0.02217 1.14343 D26 -1.08571 -0.00020 0.00000 -0.02036 -0.02025 -1.10596 D27 -2.65942 -0.00032 0.00000 -0.01941 -0.01900 -2.67842 D28 -1.27644 0.00056 0.00000 -0.00539 -0.00491 -1.28134 D29 3.06037 0.00045 0.00000 -0.01391 -0.01340 3.04697 D30 0.80906 0.00042 0.00000 -0.01186 -0.01148 0.79757 D31 -0.76465 0.00030 0.00000 -0.01091 -0.01023 -0.77488 D32 0.18088 -0.00013 0.00000 -0.01820 -0.01771 0.16317 D33 2.84903 -0.00017 0.00000 0.02989 0.03069 2.87971 D34 -1.81640 0.00016 0.00000 -0.00122 0.00017 -1.81623 D35 -1.03375 -0.00014 0.00000 -0.04113 -0.04155 -1.07530 D36 -3.11846 0.00023 0.00000 -0.05019 -0.05010 3.11463 D37 0.90730 0.00047 0.00000 -0.04328 -0.04315 0.86415 D38 -1.52387 0.00011 0.00000 0.03771 0.03792 -1.48596 D39 -3.11553 -0.00040 0.00000 -0.05210 -0.05263 3.11503 D40 1.08295 -0.00003 0.00000 -0.06116 -0.06118 1.02177 D41 -1.17448 0.00021 0.00000 -0.05425 -0.05423 -1.22871 D42 2.67753 -0.00014 0.00000 0.02674 0.02683 2.70437 D43 1.26284 -0.00065 0.00000 -0.04908 -0.05002 1.21283 D44 -0.82186 -0.00028 0.00000 -0.05815 -0.05857 -0.88043 D45 -3.07929 -0.00005 0.00000 -0.05123 -0.05162 -3.13091 D46 0.77272 -0.00040 0.00000 0.02975 0.02945 0.80217 D47 -1.04098 -0.00011 0.00000 -0.08296 -0.08334 -1.12432 D48 1.11930 -0.00031 0.00000 -0.08659 -0.08803 1.03127 D49 -3.09919 0.00001 0.00000 -0.08672 -0.08837 3.09563 D50 -1.09972 0.00021 0.00000 -0.02673 -0.02547 -1.12518 D51 1.05722 0.00020 0.00000 -0.02874 -0.02788 1.02933 D52 3.11626 0.00011 0.00000 -0.02839 -0.02760 3.08865 D53 -2.96556 -0.00001 0.00000 -0.03571 -0.03661 -3.00217 D54 0.19088 -0.00007 0.00000 -0.03832 -0.03849 0.15238 D55 2.30282 -0.00011 0.00000 -0.03894 -0.04154 2.26128 D56 1.85468 0.00023 0.00000 0.01071 0.01043 1.86511 D57 -2.79143 0.00051 0.00000 0.00130 0.00071 -2.79072 D58 -0.12128 0.00016 0.00000 0.03392 0.03451 -0.08677 D59 -1.26991 0.00015 0.00000 0.00779 0.00831 -1.26160 D60 0.36717 0.00043 0.00000 -0.00163 -0.00141 0.36575 D61 3.03732 0.00008 0.00000 0.03100 0.03239 3.06970 D62 -1.98261 0.00006 0.00000 -0.15336 -0.15462 -2.13724 D63 2.96901 0.00004 0.00000 0.03024 0.03048 2.99949 D64 -0.18363 0.00006 0.00000 0.02843 0.02793 -0.15570 D65 -2.30408 -0.00003 0.00000 0.03305 0.03312 -2.27096 D66 -1.86091 -0.00018 0.00000 -0.03909 -0.03820 -1.89911 D67 0.10163 -0.00017 0.00000 -0.00592 -0.00519 0.09644 D68 2.79980 -0.00040 0.00000 -0.04785 -0.04699 2.75282 D69 1.26801 -0.00017 0.00000 -0.04111 -0.04103 1.22698 D70 -3.05264 -0.00015 0.00000 -0.00794 -0.00802 -3.06066 D71 -0.35447 -0.00039 0.00000 -0.04987 -0.04982 -0.40429 D72 1.94142 0.00029 0.00000 0.06749 0.06627 2.00769 D73 0.00993 0.00005 0.00000 0.03522 0.03556 0.04548 D74 -1.80467 -0.00018 0.00000 0.00567 0.00667 -1.79800 D75 1.82290 0.00013 0.00000 0.05148 0.05231 1.87520 D76 -0.89331 -0.00002 0.00000 0.02235 0.02325 -0.87006 D77 1.82614 0.00031 0.00000 0.01308 0.01153 1.83767 D78 0.01154 0.00008 0.00000 -0.01647 -0.01735 -0.00581 D79 -2.64408 0.00039 0.00000 0.02934 0.02828 -2.61580 D80 0.92291 0.00024 0.00000 0.00021 -0.00078 0.92213 D81 -1.83192 -0.00007 0.00000 0.05309 0.05250 -1.77942 D82 2.63667 -0.00030 0.00000 0.02354 0.02362 2.66029 D83 -0.01895 0.00001 0.00000 0.06934 0.06925 0.05030 D84 -2.73515 -0.00015 0.00000 0.04022 0.04019 -2.69496 D85 0.92477 0.00000 0.00000 0.00811 0.00852 0.93328 D86 -0.88983 -0.00023 0.00000 -0.02144 -0.02037 -0.91020 D87 2.73774 0.00007 0.00000 0.02437 0.02527 2.76300 D88 0.02153 -0.00008 0.00000 -0.00476 -0.00379 0.01774 D89 2.92771 0.00006 0.00000 0.12150 0.12351 3.05122 D90 -0.49355 -0.00066 0.00000 -0.06445 -0.06513 -0.55868 D91 -1.79942 0.00035 0.00000 0.06474 0.06548 -1.73395 D92 1.06250 -0.00037 0.00000 -0.12122 -0.12316 0.93934 D93 1.64837 0.00037 0.00000 0.10045 0.10129 1.74966 D94 -1.77289 -0.00035 0.00000 -0.08550 -0.08735 -1.86024 D95 -2.89053 -0.00022 0.00000 -0.00480 -0.00443 -2.89497 D96 0.47809 0.00027 0.00000 0.03354 0.03468 0.51277 D97 -1.64437 -0.00010 0.00000 0.01572 0.01559 -1.62878 D98 1.72425 0.00038 0.00000 0.05406 0.05471 1.77896 D99 1.83392 -0.00022 0.00000 -0.00480 -0.00501 1.82891 D100 -1.08064 0.00026 0.00000 0.03354 0.03410 -1.04654 D101 0.18894 -0.00003 0.00000 -0.02893 -0.02854 0.16039 D102 -0.11316 0.00017 0.00000 -0.02405 -0.02349 -0.13665 D103 0.10752 0.00037 0.00000 -0.00264 -0.00259 0.10494 D104 -1.96062 -0.00005 0.00000 -0.02890 -0.02861 -1.98923 D105 -2.26271 0.00015 0.00000 -0.02401 -0.02356 -2.28627 D106 -2.04203 0.00036 0.00000 -0.00261 -0.00265 -2.04469 D107 2.19945 -0.00019 0.00000 -0.02411 -0.02382 2.17563 D108 1.89736 0.00000 0.00000 -0.01922 -0.01876 1.87859 D109 2.11804 0.00021 0.00000 0.00218 0.00214 2.12018 D110 -0.17331 0.00019 0.00000 0.13243 0.13517 -0.03814 D111 0.14210 -0.00020 0.00000 0.21992 0.21314 0.35524 D112 -0.11286 -0.00030 0.00000 0.06379 0.06550 -0.04735 D113 1.98016 0.00010 0.00000 0.12535 0.12799 2.10815 D114 2.29557 -0.00029 0.00000 0.21285 0.20596 2.50153 D115 2.04061 -0.00039 0.00000 0.05672 0.05832 2.09894 D116 -2.18606 0.00041 0.00000 0.13236 0.13604 -2.05002 D117 -1.87065 0.00002 0.00000 0.21985 0.21401 -1.65664 D118 -2.12561 -0.00008 0.00000 0.06372 0.06637 -2.05924 Item Value Threshold Converged? Maximum Force 0.004404 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.226128 0.001800 NO RMS Displacement 0.040187 0.001200 NO Predicted change in Energy=-5.755888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696855 -0.687302 0.225098 2 1 0 -1.214940 -1.522232 -0.200961 3 6 0 0.680424 -0.704184 0.230597 4 1 0 1.178507 -1.553100 -0.191778 5 6 0 -1.404464 0.454020 0.566537 6 1 0 -0.995772 1.143067 1.274114 7 6 0 1.426770 0.406369 0.587593 8 1 0 1.037067 1.114356 1.286097 9 8 0 2.781207 0.488671 0.567038 10 8 0 -2.763487 0.583131 0.552492 11 6 0 1.179071 0.985696 -2.096624 12 6 0 -1.113252 0.922276 -2.123489 13 8 0 0.053651 0.407959 -2.682538 14 8 0 -2.189967 0.671716 -2.575849 15 8 0 2.277819 0.788572 -2.527668 16 6 0 0.694371 1.779852 -0.943952 17 1 0 1.305563 2.555225 -0.540509 18 6 0 -0.694895 1.741171 -0.951851 19 1 0 -1.351425 2.502739 -0.593149 20 6 0 -3.628512 -0.446719 0.002032 21 1 0 -3.461371 -0.559678 -1.054083 22 1 0 -3.479631 -1.384793 0.521074 23 1 0 -4.629871 -0.091613 0.179627 24 6 0 3.603801 -0.548640 -0.033803 25 1 0 3.494357 -1.477602 0.510437 26 1 0 3.355540 -0.673861 -1.072078 27 1 0 4.614400 -0.188591 0.058051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071003 0.000000 3 C 1.377393 2.108992 0.000000 4 H 2.107219 2.393663 1.071049 0.000000 5 C 1.385607 2.128509 2.408537 3.357873 0.000000 6 H 2.130736 3.054129 2.703867 3.761070 1.068868 7 C 2.416051 3.364514 1.384849 2.123339 2.831713 8 H 2.716279 3.772860 2.132689 3.052776 2.629616 9 O 3.687377 4.539025 2.439136 2.704307 4.185814 10 O 2.447888 2.719972 3.690707 4.544968 1.365215 11 C 3.421756 3.951522 2.918955 3.173944 3.748300 12 C 2.877497 3.111603 3.377034 3.887306 2.745962 13 O 3.196437 3.390160 3.180575 3.363768 3.561560 14 O 3.452770 3.377008 4.243628 4.688306 3.246382 15 O 4.313306 4.790902 3.519661 3.485440 4.821331 16 C 3.064154 3.886035 2.747762 3.450901 2.905944 17 H 3.887135 4.805610 3.407221 4.125057 3.603451 18 C 2.698647 3.388817 3.044576 3.865173 2.113231 19 H 3.357730 4.046336 3.884755 4.797028 2.354768 20 C 2.949958 2.650145 4.322668 4.936504 2.465033 21 H 3.048794 2.588587 4.338865 4.822751 2.808000 22 H 2.884084 2.380977 4.225359 4.715372 2.773017 23 H 3.978131 3.721999 5.345752 6.000928 3.294035 24 C 4.310673 4.918952 2.939428 2.629819 5.142806 25 H 4.274605 4.762935 2.931673 2.421150 5.266190 26 H 4.254968 4.729468 2.975589 2.507481 5.158955 27 H 5.337232 5.985556 3.971370 3.705355 6.074391 6 7 8 9 10 6 H 0.000000 7 C 2.623499 0.000000 8 H 2.033078 1.068186 0.000000 9 O 3.897918 1.357090 1.987599 0.000000 10 O 1.989745 4.194131 3.906992 5.545518 0.000000 11 C 4.014547 2.757171 3.388144 3.147852 4.766931 12 C 3.406796 3.750711 4.035596 4.753289 3.162146 13 O 4.158939 3.546719 4.149237 4.243327 4.293294 14 O 4.058386 4.812334 5.052158 5.884200 3.181712 15 O 5.029475 3.251956 4.023730 3.149690 5.911375 16 C 2.860402 2.183688 2.352327 2.881861 3.953261 17 H 3.253182 2.429998 2.341940 2.770348 4.651987 18 C 2.324474 2.941606 2.898448 3.994880 2.807699 19 H 2.337064 3.675226 3.341267 4.741429 2.644108 20 C 3.328202 5.160089 5.084624 6.502206 1.453226 21 H 3.794604 5.246167 5.339923 6.534283 2.091444 22 H 3.623079 5.223549 5.218387 6.535294 2.094415 23 H 3.991116 6.090757 5.898544 7.443849 2.019330 24 C 5.072337 2.457161 3.331038 1.453852 6.493613 25 H 5.254747 2.798252 3.654882 2.092371 6.588551 26 H 5.266856 2.764337 3.759525 2.089987 6.454592 27 H 5.892890 3.285632 4.000385 2.019493 7.434598 11 12 13 14 15 11 C 0.000000 12 C 2.293357 0.000000 13 O 1.394146 1.392379 0.000000 14 O 3.417404 1.194456 2.261586 0.000000 15 O 1.196622 3.417689 2.261807 4.469573 0.000000 16 C 1.481307 2.322551 2.305492 3.494347 2.449102 17 H 2.213801 3.320093 3.281208 4.461945 2.831104 18 C 2.322282 1.489411 2.309340 2.452823 3.496809 19 H 3.311384 2.212811 3.275346 2.826110 4.455575 20 C 5.437740 3.566304 4.636348 3.156863 6.542940 21 H 5.000877 2.975480 3.992940 2.334218 6.076803 22 H 5.845944 4.232733 5.095211 3.934895 6.867792 23 H 6.331328 4.324225 5.511528 3.758783 7.471301 24 C 3.533941 5.364790 4.531495 6.443525 3.125017 25 H 4.269093 5.824692 5.058546 6.815883 3.980652 26 H 2.922472 4.860372 3.829672 5.901233 2.327861 27 H 4.221737 6.228895 5.354169 7.346901 3.619448 16 17 18 19 20 16 C 0.000000 17 H 1.066549 0.000000 18 C 1.389827 2.198573 0.000000 19 H 2.197933 2.658028 1.067560 0.000000 20 C 4.953769 5.800959 3.781912 3.773416 0.000000 21 H 4.770296 5.717521 3.599687 3.747364 1.075210 22 H 5.439078 6.288783 4.438007 4.569864 1.082383 23 H 5.754334 6.538634 4.485908 4.251594 1.077200 24 C 3.836017 3.895206 4.956293 5.846199 7.233120 25 H 4.534994 4.707334 5.481662 6.367308 7.215016 26 H 3.622009 3.861602 4.717294 5.698744 7.069816 27 H 4.499489 4.339954 5.738684 6.577111 8.247143 21 22 23 24 25 21 H 0.000000 22 H 1.778277 0.000000 23 H 1.762532 1.764073 0.000000 24 C 7.138470 7.154163 8.249108 0.000000 25 H 7.188356 6.974614 8.248241 1.082195 0.000000 26 H 6.817891 7.054298 8.103861 1.074863 1.780344 27 H 8.160430 8.195037 9.245579 1.076746 1.766550 26 27 26 H 0.000000 27 H 1.759945 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.709342 1.254730 -0.732101 2 1 0 1.220564 1.129649 -1.664868 3 6 0 -0.667947 1.270963 -0.736749 4 1 0 -1.172912 1.158018 -1.674512 5 6 0 1.424845 1.192985 0.452868 6 1 0 1.023950 1.631695 1.341292 7 6 0 -1.406419 1.239869 0.434361 8 1 0 -1.008902 1.660565 1.332145 9 8 0 -2.760514 1.198357 0.514363 10 8 0 2.784406 1.131320 0.560585 11 6 0 -1.171832 -1.484770 0.083211 12 6 0 1.119931 -1.497948 -0.001234 13 8 0 -0.052930 -1.848750 -0.664600 14 8 0 2.192614 -1.845009 -0.395731 15 8 0 -2.274143 -1.821011 -0.238905 16 6 0 -0.676156 -0.665064 1.213104 17 1 0 -1.280924 -0.541065 2.082820 18 6 0 0.712821 -0.665067 1.164491 19 1 0 1.375396 -0.583623 1.997585 20 6 0 3.640809 0.952645 -0.599809 21 1 0 3.466764 -0.004586 -1.057514 22 1 0 3.490218 1.755531 -1.309913 23 1 0 4.645027 0.997632 -0.212663 24 6 0 -3.592018 0.981314 -0.658318 25 1 0 -3.484093 1.803898 -1.353194 26 1 0 -3.350630 0.043359 -1.124475 27 1 0 -4.600183 0.951738 -0.281343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0376032 0.4925406 0.3875024 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.0749582613 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630469410 A.U. after 13 cycles Convg = 0.9078D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001137828 -0.000661586 0.000370786 2 1 -0.000033057 0.000047529 0.000012017 3 6 0.000939509 -0.001745421 -0.000441439 4 1 -0.000094783 -0.000066551 -0.000099552 5 6 0.001028471 0.002289720 -0.000372027 6 1 0.000605194 -0.000605124 0.000764812 7 6 -0.005047349 0.001394739 -0.000167580 8 1 -0.000366075 -0.000272005 0.000643623 9 8 0.004841664 -0.000656031 -0.000430014 10 8 -0.003477766 -0.001345943 0.000159066 11 6 0.002480443 0.001552847 0.000446324 12 6 0.001443735 0.001698031 0.001217162 13 8 -0.001467107 0.001231409 0.002427864 14 8 0.000492271 0.000102028 0.000146415 15 8 -0.002663810 0.000861559 0.001078516 16 6 0.001517519 -0.004336589 -0.001790688 17 1 0.000260884 -0.000073819 -0.000466540 18 6 -0.002565482 -0.001698233 -0.003467428 19 1 0.000248071 0.000263988 -0.000600521 20 6 0.000671596 0.000734008 0.000427339 21 1 0.000756879 0.000115493 -0.000218303 22 1 -0.000010483 0.000081331 0.000134372 23 1 0.000172635 0.000213228 0.000024886 24 6 -0.000664926 0.001209375 0.000268939 25 1 -0.000103577 0.000115802 -0.000060785 26 1 -0.000032877 -0.000482115 -0.000245971 27 1 -0.000069407 0.000032330 0.000238727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005047349 RMS 0.001426141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003723296 RMS 0.000589102 Search for a saddle point. Step number 59 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 35 36 38 39 40 43 45 46 47 54 55 56 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06144 -0.00033 0.00098 0.00130 0.00226 Eigenvalues --- 0.00467 0.00827 0.00951 0.01332 0.01565 Eigenvalues --- 0.01766 0.01884 0.01954 0.02038 0.02072 Eigenvalues --- 0.02587 0.02805 0.03216 0.03370 0.03710 Eigenvalues --- 0.03809 0.04219 0.04515 0.04602 0.04775 Eigenvalues --- 0.04846 0.05001 0.05192 0.05275 0.05611 Eigenvalues --- 0.05854 0.06019 0.07219 0.08297 0.08921 Eigenvalues --- 0.09478 0.10617 0.10756 0.11265 0.11611 Eigenvalues --- 0.12230 0.12662 0.14248 0.14504 0.14755 Eigenvalues --- 0.15373 0.16198 0.16537 0.17735 0.17904 Eigenvalues --- 0.20905 0.24093 0.26978 0.31681 0.32944 Eigenvalues --- 0.34196 0.34567 0.36534 0.36618 0.39000 Eigenvalues --- 0.40040 0.40071 0.40181 0.40366 0.40575 Eigenvalues --- 0.40662 0.40780 0.40960 0.41192 0.41651 Eigenvalues --- 0.45223 0.50567 0.54421 0.68093 0.79097 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 R28 1 0.53817 0.52209 -0.16690 0.16574 0.14182 D33 D11 D82 D8 D18 1 0.13865 -0.13729 0.13131 0.13069 -0.13044 RFO step: Lambda0=2.335265150D-05 Lambda=-5.26035613D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03917672 RMS(Int)= 0.00535701 Iteration 2 RMS(Cart)= 0.00351044 RMS(Int)= 0.00148694 Iteration 3 RMS(Cart)= 0.00004203 RMS(Int)= 0.00148627 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00148627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02390 -0.00003 0.00000 -0.00020 -0.00020 2.02370 R2 2.60290 -0.00021 0.00000 0.00836 0.00902 2.61192 R3 2.61842 0.00145 0.00000 -0.01006 -0.01006 2.60836 R4 2.02399 0.00005 0.00000 -0.00046 -0.00046 2.02353 R5 2.61699 0.00044 0.00000 -0.00392 -0.00323 2.61376 R6 2.01987 0.00035 0.00000 -0.00159 -0.00159 2.01827 R7 2.57988 0.00229 0.00000 -0.00526 -0.00291 2.57697 R8 3.99343 0.00047 0.00000 0.11448 0.11553 4.10896 R9 2.01858 0.00037 0.00000 0.00019 0.00019 2.01877 R10 2.56453 0.00372 0.00000 0.01208 0.01220 2.57673 R11 4.12657 -0.00003 0.00000 -0.05993 -0.06037 4.06621 R12 2.74738 -0.00127 0.00000 -0.00681 -0.00695 2.74044 R13 2.74620 -0.00137 0.00000 -0.00531 -0.00325 2.74295 R14 2.63455 -0.00040 0.00000 -0.00213 -0.00191 2.63265 R15 2.26129 -0.00242 0.00000 -0.00765 -0.00772 2.25357 R16 2.79926 -0.00330 0.00000 0.00294 0.00317 2.80244 R17 5.52267 0.00003 0.00000 -0.00207 -0.00207 5.52060 R18 2.63122 -0.00168 0.00000 0.00461 0.00453 2.63575 R19 2.25720 -0.00039 0.00000 -0.00345 0.00154 2.25873 R20 2.81458 -0.00337 0.00000 -0.01508 -0.01269 2.80189 R21 5.62284 0.00010 0.00000 -0.14129 -0.14356 5.47929 R22 4.41103 0.00014 0.00000 -0.04541 -0.04109 4.36995 R23 4.39902 0.00019 0.00000 0.02411 0.02402 4.42304 R24 2.01549 -0.00008 0.00000 0.00078 0.00078 2.01627 R25 2.62639 0.00080 0.00000 -0.00418 -0.00492 2.62147 R26 6.84460 -0.00051 0.00000 -0.08049 -0.08041 6.76420 R27 2.01740 -0.00017 0.00000 -0.00166 -0.00166 2.01574 R28 6.80242 -0.00085 0.00000 -0.04786 -0.05386 6.74857 R29 2.03185 0.00053 0.00000 -0.00085 -0.00106 2.03079 R30 2.04541 -0.00001 0.00000 0.00014 0.00014 2.04555 R31 2.03561 -0.00009 0.00000 -0.00084 -0.00084 2.03477 R32 2.04505 -0.00012 0.00000 0.00049 0.00049 2.04555 R33 2.03120 0.00018 0.00000 0.00144 0.00128 2.03247 R34 2.03475 -0.00003 0.00000 -0.00013 -0.00013 2.03462 A1 2.06659 -0.00012 0.00000 -0.00488 -0.00509 2.06150 A2 2.08648 -0.00022 0.00000 -0.00024 -0.00033 2.08615 A3 2.11736 0.00033 0.00000 0.00621 0.00650 2.12386 A4 2.06365 0.00036 0.00000 -0.00468 -0.00518 2.05847 A5 2.12951 -0.00098 0.00000 -0.00101 -0.00004 2.12947 A6 2.07904 0.00061 0.00000 0.00413 0.00355 2.08259 A7 2.09308 -0.00035 0.00000 0.01252 0.01174 2.10481 A8 2.19411 -0.00017 0.00000 -0.00249 -0.00283 2.19129 A9 1.72458 0.00001 0.00000 -0.01538 -0.01671 1.70787 A10 1.90336 0.00033 0.00000 0.00173 0.00230 1.90567 A11 1.52539 0.00050 0.00000 -0.02669 -0.02584 1.49955 A12 1.84342 -0.00003 0.00000 0.01655 0.01789 1.86131 A13 2.09840 0.00013 0.00000 0.00070 0.00085 2.09925 A14 2.19274 -0.00049 0.00000 0.00011 0.00019 2.19292 A15 1.71412 0.00054 0.00000 -0.00101 -0.00206 1.71206 A16 1.91115 0.00021 0.00000 -0.00321 -0.00323 1.90792 A17 1.49010 0.00027 0.00000 0.02583 0.02613 1.51623 A18 1.86082 -0.00037 0.00000 -0.01599 -0.01566 1.84515 A19 2.12667 -0.00047 0.00000 -0.00795 -0.00784 2.11883 A20 2.12872 -0.00029 0.00000 -0.00868 -0.01096 2.11776 A21 2.11948 0.00071 0.00000 0.00791 0.00741 2.12689 A22 1.85986 -0.00123 0.00000 -0.00177 -0.00148 1.85839 A23 2.10970 0.00016 0.00000 0.04135 0.04044 2.15014 A24 2.30375 0.00052 0.00000 -0.00602 -0.00586 2.29789 A25 2.12458 -0.00001 0.00000 -0.00317 -0.00170 2.12288 A26 1.85827 -0.00049 0.00000 -0.00212 -0.00319 1.85508 A27 2.24170 -0.00015 0.00000 -0.09847 -0.09782 2.14388 A28 2.30023 0.00050 0.00000 0.00535 0.00493 2.30516 A29 1.93340 0.00121 0.00000 -0.00128 -0.00089 1.93252 A30 1.66977 0.00009 0.00000 0.02956 0.02898 1.69874 A31 1.57055 0.00016 0.00000 -0.00822 -0.00752 1.56304 A32 1.89836 -0.00007 0.00000 0.01951 0.01897 1.91733 A33 0.86622 0.00021 0.00000 0.00816 0.00803 0.87425 A34 2.09047 -0.00042 0.00000 -0.01166 -0.01144 2.07902 A35 1.88361 0.00055 0.00000 -0.00430 -0.00468 1.87893 A36 2.20832 -0.00025 0.00000 -0.00243 -0.00291 2.20541 A37 1.65574 -0.00008 0.00000 -0.02643 -0.02623 1.62951 A38 2.36795 0.00037 0.00000 0.03609 0.03607 2.40402 A39 1.70724 0.00025 0.00000 -0.01567 -0.01800 1.68923 A40 1.92677 -0.00035 0.00000 -0.01796 -0.01742 1.90936 A41 1.55739 0.00018 0.00000 -0.00564 -0.00508 1.55231 A42 0.89314 0.00017 0.00000 -0.01908 -0.01940 0.87374 A43 1.87606 -0.00006 0.00000 0.00731 0.00791 1.88398 A44 2.07578 -0.00003 0.00000 0.01055 0.01016 2.08594 A45 2.20554 0.00005 0.00000 0.00295 0.00235 2.20789 A46 2.47539 -0.00025 0.00000 -0.08104 -0.08021 2.39518 A47 1.56368 0.00017 0.00000 0.06720 0.06602 1.62970 A48 1.93262 0.00001 0.00000 0.00220 -0.00329 1.92933 A49 1.92908 0.00003 0.00000 -0.00509 -0.00376 1.92532 A50 1.83099 -0.00026 0.00000 -0.00027 0.00195 1.83294 A51 1.93755 0.00003 0.00000 -0.00114 0.00089 1.93844 A52 1.91886 0.00018 0.00000 0.00021 0.00062 1.91948 A53 1.91188 0.00000 0.00000 0.00422 0.00371 1.91559 A54 2.00796 -0.00012 0.00000 0.05295 0.05184 2.05980 A55 0.74176 -0.00053 0.00000 0.00436 0.00703 0.74878 A56 2.30448 -0.00019 0.00000 0.00253 -0.00959 2.29489 A57 1.59522 0.00038 0.00000 0.04749 0.05107 1.64629 A58 1.92560 0.00013 0.00000 -0.00119 -0.00110 1.92450 A59 1.93013 -0.00002 0.00000 -0.00138 -0.00165 1.92848 A60 1.83093 -0.00028 0.00000 0.00437 0.00444 1.83537 A61 1.94166 -0.00013 0.00000 -0.00341 -0.00356 1.93810 A62 1.91671 -0.00004 0.00000 0.00018 0.00016 1.91687 A63 1.91574 0.00034 0.00000 0.00191 0.00219 1.91792 A64 2.03141 -0.00019 0.00000 0.00782 0.00767 2.03908 A65 0.73232 -0.00099 0.00000 0.01277 0.01257 0.74489 A66 2.26237 -0.00067 0.00000 0.00727 0.00711 2.26947 A67 1.62743 0.00038 0.00000 -0.00202 -0.00193 1.62551 D1 -0.00038 0.00000 0.00000 0.00219 0.00201 0.00164 D2 2.98099 -0.00005 0.00000 -0.00876 -0.00928 2.97171 D3 -2.97021 0.00005 0.00000 -0.00503 -0.00527 -2.97549 D4 0.01115 0.00000 0.00000 -0.01598 -0.01657 -0.00542 D5 2.77866 -0.00033 0.00000 0.02223 0.02200 2.80067 D6 0.13673 0.00008 0.00000 -0.00833 -0.00833 0.12840 D7 -1.89749 0.00019 0.00000 -0.01566 -0.01614 -1.91364 D8 -0.53661 -0.00037 0.00000 0.02909 0.02895 -0.50766 D9 3.10464 0.00004 0.00000 -0.00147 -0.00139 3.10325 D10 1.07042 0.00015 0.00000 -0.00880 -0.00920 1.06122 D11 0.51614 0.00036 0.00000 0.00924 0.00926 0.52540 D12 -3.09210 0.00000 0.00000 0.00190 0.00248 -3.08962 D13 -1.04449 -0.00029 0.00000 -0.02037 -0.02015 -1.06463 D14 -2.78705 0.00029 0.00000 -0.00259 -0.00296 -2.79001 D15 -0.11210 -0.00007 0.00000 -0.00994 -0.00974 -0.12184 D16 1.93551 -0.00036 0.00000 -0.03221 -0.03237 1.90314 D17 -0.13956 -0.00032 0.00000 -0.04454 -0.04637 -0.18594 D18 -2.82631 0.00020 0.00000 -0.07515 -0.07635 -2.90265 D19 1.83936 -0.00043 0.00000 -0.05228 -0.05499 1.78437 D20 1.00588 0.00002 0.00000 0.04084 0.04115 1.04703 D21 -0.94900 0.00007 0.00000 0.04525 0.04533 -0.90367 D22 3.08479 0.00003 0.00000 0.04971 0.04974 3.13454 D23 1.51234 -0.00004 0.00000 -0.04137 -0.04101 1.47133 D24 3.09830 -0.00026 0.00000 0.04888 0.04923 -3.13565 D25 1.14343 -0.00021 0.00000 0.05329 0.05340 1.19683 D26 -1.10596 -0.00025 0.00000 0.05775 0.05781 -1.04815 D27 -2.67842 -0.00032 0.00000 -0.03333 -0.03294 -2.71136 D28 -1.28134 0.00022 0.00000 0.04401 0.04491 -1.23643 D29 3.04697 0.00027 0.00000 0.04842 0.04909 3.09605 D30 0.79757 0.00023 0.00000 0.05287 0.05350 0.85107 D31 -0.77488 0.00016 0.00000 -0.03821 -0.03725 -0.81213 D32 0.16317 0.00018 0.00000 -0.02040 -0.02105 0.14212 D33 2.87971 -0.00014 0.00000 -0.02629 -0.02639 2.85332 D34 -1.81623 0.00009 0.00000 -0.00451 -0.00421 -1.82045 D35 -1.07530 0.00008 0.00000 0.03488 0.03535 -1.03995 D36 3.11463 0.00048 0.00000 0.04588 0.04611 -3.12244 D37 0.86415 0.00070 0.00000 0.04676 0.04739 0.91154 D38 -1.48596 0.00022 0.00000 0.01734 0.01740 -1.46855 D39 3.11503 -0.00007 0.00000 0.03106 0.03120 -3.13696 D40 1.02177 0.00032 0.00000 0.04206 0.04197 1.06374 D41 -1.22871 0.00055 0.00000 0.04294 0.04324 -1.18547 D42 2.70437 0.00007 0.00000 0.01352 0.01326 2.71762 D43 1.21283 -0.00036 0.00000 0.02726 0.02762 1.24044 D44 -0.88043 0.00003 0.00000 0.03825 0.03838 -0.84205 D45 -3.13091 0.00025 0.00000 0.03914 0.03966 -3.09126 D46 0.80217 -0.00023 0.00000 0.00971 0.00967 0.81184 D47 -1.12432 -0.00014 0.00000 -0.01451 -0.01472 -1.13904 D48 1.03127 -0.00023 0.00000 -0.02063 -0.02114 1.01013 D49 3.09563 0.00000 0.00000 -0.01658 -0.01685 3.07877 D50 -1.12518 0.00028 0.00000 0.14290 0.14142 -0.98376 D51 1.02933 0.00034 0.00000 0.13941 0.13766 1.16699 D52 3.08865 0.00022 0.00000 0.14169 0.14125 -3.05329 D53 -3.00217 0.00022 0.00000 0.02324 0.02287 -2.97930 D54 0.15238 0.00024 0.00000 0.01570 0.01589 0.16827 D55 2.26128 0.00025 0.00000 -0.00719 -0.00726 2.25402 D56 1.86511 -0.00012 0.00000 0.01512 0.01401 1.87912 D57 -2.79072 0.00006 0.00000 0.02116 0.02020 -2.77052 D58 -0.08677 -0.00021 0.00000 -0.01635 -0.01676 -0.10353 D59 -1.26160 -0.00009 0.00000 0.00631 0.00593 -1.25567 D60 0.36575 0.00009 0.00000 0.01235 0.01212 0.37787 D61 3.06970 -0.00018 0.00000 -0.02516 -0.02484 3.04486 D62 -2.13724 0.00010 0.00000 -0.01495 -0.01391 -2.15115 D63 2.99949 -0.00009 0.00000 -0.01322 -0.01192 2.98756 D64 -0.15570 -0.00016 0.00000 -0.00942 -0.00912 -0.16482 D65 -2.27096 -0.00019 0.00000 0.01391 0.01371 -2.25725 D66 -1.89911 0.00018 0.00000 0.02264 0.02227 -1.87684 D67 0.09644 -0.00012 0.00000 -0.00115 -0.00173 0.09471 D68 2.75282 -0.00016 0.00000 0.03617 0.03675 2.78956 D69 1.22698 0.00009 0.00000 0.02688 0.02540 1.25238 D70 -3.06066 -0.00021 0.00000 0.00308 0.00140 -3.05926 D71 -0.40429 -0.00025 0.00000 0.04040 0.03988 -0.36441 D72 2.00769 -0.00003 0.00000 0.13169 0.13436 2.14205 D73 0.04548 0.00003 0.00000 -0.05148 -0.05223 -0.00675 D74 -1.79800 -0.00007 0.00000 -0.02917 -0.02780 -1.82580 D75 1.87520 0.00001 0.00000 -0.07295 -0.07271 1.80250 D76 -0.87006 0.00009 0.00000 -0.03667 -0.03666 -0.90672 D77 1.83767 0.00034 0.00000 -0.01187 -0.01340 1.82427 D78 -0.00581 0.00023 0.00000 0.01044 0.01103 0.00522 D79 -2.61580 0.00031 0.00000 -0.03334 -0.03387 -2.64967 D80 0.92213 0.00040 0.00000 0.00295 0.00218 0.92430 D81 -1.77942 0.00001 0.00000 -0.05566 -0.05660 -1.83602 D82 2.66029 -0.00010 0.00000 -0.03335 -0.03217 2.62812 D83 0.05030 -0.00001 0.00000 -0.07713 -0.07708 -0.02677 D84 -2.69496 0.00007 0.00000 -0.04084 -0.04103 -2.73599 D85 0.93328 0.00013 0.00000 -0.03327 -0.03404 0.89924 D86 -0.91020 0.00002 0.00000 -0.01097 -0.00960 -0.91980 D87 2.76300 0.00011 0.00000 -0.05475 -0.05451 2.70849 D88 0.01774 0.00019 0.00000 -0.01846 -0.01846 -0.00072 D89 3.05122 -0.00008 0.00000 -0.02469 -0.02472 3.02649 D90 -0.55868 -0.00064 0.00000 -0.02781 -0.02796 -0.58665 D91 -1.73395 0.00023 0.00000 -0.01165 -0.01128 -1.74523 D92 0.93934 -0.00033 0.00000 -0.01476 -0.01452 0.92482 D93 1.74966 0.00020 0.00000 -0.02923 -0.02880 1.72086 D94 -1.86024 -0.00036 0.00000 -0.03235 -0.03204 -1.89228 D95 -2.89497 -0.00015 0.00000 -0.13281 -0.13256 -3.02753 D96 0.51277 0.00015 0.00000 0.06646 0.06474 0.57751 D97 -1.62878 -0.00030 0.00000 -0.09894 -0.09852 -1.72730 D98 1.77896 0.00000 0.00000 0.10032 0.09877 1.87773 D99 1.82891 -0.00025 0.00000 -0.07145 -0.07045 1.75846 D100 -1.04654 0.00005 0.00000 0.12782 0.12685 -0.91969 D101 0.16039 0.00005 0.00000 -0.14460 -0.14803 0.01236 D102 -0.13665 0.00016 0.00000 -0.25877 -0.25536 -0.39200 D103 0.10494 0.00024 0.00000 -0.07693 -0.07861 0.02633 D104 -1.98923 -0.00002 0.00000 -0.13883 -0.14153 -2.13077 D105 -2.28627 0.00009 0.00000 -0.25301 -0.24886 -2.53513 D106 -2.04469 0.00018 0.00000 -0.07117 -0.07211 -2.11680 D107 2.17563 -0.00016 0.00000 -0.14352 -0.14721 2.02842 D108 1.87859 -0.00005 0.00000 -0.25770 -0.25453 1.62406 D109 2.12018 0.00004 0.00000 -0.07586 -0.07778 2.04239 D110 -0.03814 0.00009 0.00000 0.02387 0.02403 -0.01411 D111 0.35524 -0.00046 0.00000 0.02667 0.02674 0.38198 D112 -0.04735 -0.00023 0.00000 0.01543 0.01544 -0.03191 D113 2.10815 0.00015 0.00000 0.01898 0.01899 2.12714 D114 2.50153 -0.00040 0.00000 0.02178 0.02170 2.52323 D115 2.09894 -0.00017 0.00000 0.01054 0.01041 2.10934 D116 -2.05002 0.00025 0.00000 0.01824 0.01831 -2.03171 D117 -1.65664 -0.00030 0.00000 0.02104 0.02102 -1.63562 D118 -2.05924 -0.00007 0.00000 0.00981 0.00972 -2.04951 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.269205 0.001800 NO RMS Displacement 0.041317 0.001200 NO Predicted change in Energy=-4.006368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697107 -0.687351 0.242500 2 1 0 -1.207255 -1.525280 -0.186964 3 6 0 0.685038 -0.694629 0.239042 4 1 0 1.181270 -1.538436 -0.194974 5 6 0 -1.415365 0.435313 0.601543 6 1 0 -1.011862 1.139947 1.295338 7 6 0 1.424942 0.420689 0.587875 8 1 0 1.039127 1.123927 1.293452 9 8 0 2.784908 0.514009 0.555629 10 8 0 -2.774722 0.543345 0.592508 11 6 0 1.149669 0.942579 -2.113130 12 6 0 -1.143920 0.972486 -2.105099 13 8 0 -0.005324 0.404858 -2.676762 14 8 0 -2.235386 0.769602 -2.548057 15 8 0 2.231561 0.721905 -2.563637 16 6 0 0.712875 1.749094 -0.947801 17 1 0 1.357297 2.513003 -0.574205 18 6 0 -0.674192 1.769971 -0.946754 19 1 0 -1.296890 2.541066 -0.552451 20 6 0 -3.608623 -0.471880 -0.024586 21 1 0 -3.332141 -0.612738 -1.053464 22 1 0 -3.540395 -1.400607 0.527255 23 1 0 -4.611445 -0.084666 0.037170 24 6 0 3.600441 -0.532998 -0.028914 25 1 0 3.508885 -1.445058 0.546825 26 1 0 3.325464 -0.695329 -1.055958 27 1 0 4.611256 -0.166315 0.026072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070895 0.000000 3 C 1.382168 2.110032 0.000000 4 H 2.108086 2.388575 1.070806 0.000000 5 C 1.380283 2.123435 2.412440 3.357475 0.000000 6 H 2.132265 3.055950 2.713098 3.768898 1.068024 7 C 2.418703 3.363871 1.383140 2.123770 2.840377 8 H 2.720246 3.775734 2.131738 3.053489 2.641489 9 O 3.696720 4.543953 2.443458 2.710644 4.201261 10 O 2.440001 2.709933 3.691539 4.539142 1.363673 11 C 3.408260 3.918614 2.903281 3.136200 3.769106 12 C 2.909625 3.149935 3.408718 3.919160 2.772750 13 O 3.192738 3.371820 3.191768 3.368036 3.568813 14 O 3.503744 3.449391 4.294271 4.747375 3.271721 15 O 4.293892 4.745933 3.500474 3.438433 4.837414 16 C 3.056326 3.871343 2.716827 3.404995 2.942090 17 H 3.889710 4.799439 3.376715 4.072954 3.658803 18 C 2.730070 3.423466 3.054156 3.866971 2.174367 19 H 3.378515 4.083722 3.876109 4.786586 2.404149 20 C 2.931670 2.627277 4.307509 4.910157 2.454672 21 H 2.937430 2.469553 4.220782 4.686662 2.740709 22 H 2.945184 2.443193 4.293688 4.778570 2.809247 23 H 3.965783 3.703257 5.335310 5.976862 3.286917 24 C 4.308875 4.911573 2.932150 2.625047 5.147176 25 H 4.284518 4.773558 2.938024 2.444744 5.271340 26 H 4.226953 4.689298 2.940897 2.459612 5.147924 27 H 5.338262 5.978900 3.967325 3.700862 6.083855 6 7 8 9 10 6 H 0.000000 7 C 2.637394 0.000000 8 H 2.051053 1.068286 0.000000 9 O 3.918472 1.363545 1.991013 0.000000 10 O 1.989367 4.201457 3.920950 5.559830 0.000000 11 C 4.040893 2.764701 3.413196 3.159106 4.783378 12 C 3.407118 3.762398 4.042125 4.767113 3.181314 13 O 4.163058 3.564235 4.167798 4.271494 4.286826 14 O 4.050413 4.832578 5.060155 5.907752 3.194561 15 O 5.058285 3.267017 4.057174 3.174782 5.920812 16 C 2.894383 2.151743 2.349572 2.842368 3.998715 17 H 3.315628 2.394324 2.349236 2.703807 4.723808 18 C 2.353280 2.929507 2.893330 3.974917 2.878570 19 H 2.336386 3.633829 3.297366 4.690189 2.736021 20 C 3.329167 5.148646 5.087770 6.495064 1.451508 21 H 3.737976 5.137295 5.256615 6.424720 2.087214 22 H 3.665766 5.289174 5.285107 6.608783 2.090325 23 H 4.004955 6.082485 5.913367 7.438632 2.018997 24 C 5.081902 2.454128 3.324813 1.450176 6.495182 25 H 5.261147 2.797412 3.640994 2.088580 6.590869 26 H 5.263955 2.749485 3.749234 2.086124 6.439257 27 H 5.910737 3.288282 4.003884 2.019610 7.441582 11 12 13 14 15 11 C 0.000000 12 C 2.293798 0.000000 13 O 1.393138 1.394777 0.000000 14 O 3.417262 1.195270 2.263356 0.000000 15 O 1.192538 3.415688 2.262072 4.467229 0.000000 16 C 1.482985 2.321669 2.304796 3.494634 2.443860 17 H 2.208536 3.312539 3.274409 4.454538 2.816063 18 C 2.317645 1.482697 2.303008 2.449946 3.486568 19 H 3.313085 2.212364 3.277839 2.828657 4.450190 20 C 5.385541 3.534047 4.559219 3.129690 6.479171 21 H 4.860917 2.899514 3.839051 2.312475 5.917489 22 H 5.870166 4.278311 5.101192 3.983766 6.882888 23 H 6.234537 4.210773 5.368558 3.613700 7.364882 24 C 3.539430 5.393143 4.570800 6.488430 3.142203 25 H 4.282764 5.875867 5.115014 6.890548 4.000283 26 H 2.921376 4.884435 3.864139 5.940996 2.340571 27 H 4.217632 6.241860 5.379997 7.374184 3.627462 16 17 18 19 20 16 C 0.000000 17 H 1.066964 0.000000 18 C 1.387225 2.194957 0.000000 19 H 2.196060 2.654425 1.066684 0.000000 20 C 4.945745 5.819963 3.806202 3.834135 0.000000 21 H 4.685250 5.656039 3.571188 3.786784 1.074650 22 H 5.494243 6.365292 4.521104 4.662174 1.082459 23 H 5.716750 6.538161 4.462034 4.269473 1.076754 24 C 3.793459 3.821931 4.941516 5.805843 7.209324 25 H 4.500464 4.642444 5.483185 6.339800 7.206421 26 H 3.579458 3.794622 4.699668 5.665151 7.013930 27 H 4.451359 4.257620 5.712404 6.524630 8.225713 21 22 23 24 25 21 H 0.000000 22 H 1.778420 0.000000 23 H 1.762089 1.766078 0.000000 24 C 7.008335 7.214819 8.224381 0.000000 25 H 7.074836 7.049447 8.249252 1.082456 0.000000 26 H 6.658118 7.081243 8.035071 1.075538 1.778946 27 H 8.028839 8.259787 9.223069 1.076674 1.766802 26 27 26 H 0.000000 27 H 1.761790 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.693487 1.271152 -0.728539 2 1 0 1.195907 1.146291 -1.665982 3 6 0 -0.688677 1.270613 -0.725173 4 1 0 -1.192662 1.143636 -1.661389 5 6 0 1.421415 1.234232 0.443613 6 1 0 1.025390 1.652750 1.342881 7 6 0 -1.418948 1.226831 0.448651 8 1 0 -1.025658 1.656755 1.344041 9 8 0 -2.778246 1.165537 0.537027 10 8 0 2.781530 1.189331 0.531218 11 6 0 -1.147635 -1.493354 0.035668 12 6 0 1.146130 -1.496259 0.047653 13 8 0 0.001520 -1.845130 -0.668979 14 8 0 2.234692 -1.846179 -0.300571 15 8 0 -2.232517 -1.843992 -0.313947 16 6 0 -0.701217 -0.664633 1.181608 17 1 0 -1.338640 -0.567664 2.031726 18 6 0 0.685966 -0.670913 1.190213 19 1 0 1.315737 -0.557093 2.043588 20 6 0 3.605774 0.946807 -0.638688 21 1 0 3.325184 0.024210 -1.112984 22 1 0 3.532033 1.777298 -1.329024 23 1 0 4.611723 0.875404 -0.261369 24 6 0 -3.603528 0.964658 -0.638374 25 1 0 -3.517292 1.812070 -1.306332 26 1 0 -3.332837 0.050850 -1.136835 27 1 0 -4.611326 0.894156 -0.266086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0322427 0.4933622 0.3869415 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.5897330702 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630567850 A.U. after 14 cycles Convg = 0.6199D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002921784 -0.000664277 0.000169107 2 1 -0.000168016 -0.000000745 0.000276867 3 6 -0.000628313 -0.000964367 -0.000394545 4 1 0.000337257 -0.000200461 0.000155555 5 6 -0.001451030 -0.000026438 0.001846661 6 1 0.000920431 -0.000203541 0.000282630 7 6 -0.001918101 -0.000823974 0.000713830 8 1 -0.000802562 0.000277516 0.000093533 9 8 0.001577428 0.000142664 0.000626753 10 8 -0.000032071 0.000462019 -0.000733103 11 6 -0.003574365 0.001846274 0.002191195 12 6 0.001344560 0.000588340 0.001122673 13 8 -0.000244579 0.000888032 0.001287347 14 8 0.001328114 0.000462597 0.000464645 15 8 0.002848305 -0.001340115 -0.001502501 16 6 -0.001405079 0.000668402 -0.003235332 17 1 0.000157910 -0.000358414 0.000501810 18 6 -0.000774440 -0.000012062 -0.002595697 19 1 -0.000197706 0.000048003 -0.000314609 20 6 0.000196714 -0.000029951 0.000565451 21 1 -0.000866690 -0.000376579 -0.000552036 22 1 0.000159732 0.000159290 -0.000035681 23 1 0.000004324 0.000003368 -0.000100859 24 6 -0.000705754 -0.000196830 -0.000491655 25 1 0.000066162 0.000010922 -0.000190280 26 1 0.000931379 -0.000507573 -0.000231237 27 1 -0.000025395 0.000147899 0.000079478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574365 RMS 0.001066838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003000703 RMS 0.000477081 Search for a saddle point. Step number 60 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 50 53 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06136 0.00067 0.00118 0.00131 0.00240 Eigenvalues --- 0.00430 0.00768 0.00954 0.01290 0.01540 Eigenvalues --- 0.01742 0.01880 0.01944 0.02039 0.02064 Eigenvalues --- 0.02579 0.02834 0.03210 0.03353 0.03729 Eigenvalues --- 0.03814 0.04223 0.04543 0.04606 0.04799 Eigenvalues --- 0.04861 0.04977 0.05211 0.05270 0.05589 Eigenvalues --- 0.05884 0.06047 0.07222 0.08310 0.08979 Eigenvalues --- 0.09526 0.10672 0.10877 0.11286 0.11633 Eigenvalues --- 0.12259 0.12705 0.14297 0.14586 0.14778 Eigenvalues --- 0.15450 0.16320 0.16706 0.17789 0.17984 Eigenvalues --- 0.21035 0.24279 0.27070 0.31720 0.33021 Eigenvalues --- 0.34153 0.34611 0.36473 0.36587 0.39009 Eigenvalues --- 0.40041 0.40072 0.40181 0.40367 0.40575 Eigenvalues --- 0.40663 0.40780 0.40962 0.41192 0.41647 Eigenvalues --- 0.45272 0.50568 0.54472 0.68817 0.79496 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D33 1 -0.53902 -0.52093 -0.16681 0.16475 -0.13797 D11 R28 D8 D18 D82 1 0.13591 -0.13505 -0.13381 0.13339 -0.13198 RFO step: Lambda0=3.942070505D-05 Lambda=-3.76713633D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01545500 RMS(Int)= 0.00041977 Iteration 2 RMS(Cart)= 0.00037992 RMS(Int)= 0.00021841 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00021841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02370 -0.00003 0.00000 0.00014 0.00014 2.02384 R2 2.61192 -0.00162 0.00000 -0.00722 -0.00707 2.60485 R3 2.60836 0.00153 0.00000 0.00926 0.00931 2.61766 R4 2.02353 0.00025 0.00000 0.00026 0.00026 2.02379 R5 2.61376 -0.00023 0.00000 0.00285 0.00297 2.61672 R6 2.01827 0.00040 0.00000 0.00170 0.00170 2.01997 R7 2.57697 0.00030 0.00000 0.00231 0.00266 2.57963 R8 4.10896 0.00132 0.00000 -0.03058 -0.03046 4.07850 R9 2.01877 0.00053 0.00000 0.00117 0.00117 2.01994 R10 2.57673 0.00135 0.00000 0.00416 0.00420 2.58093 R11 4.06621 0.00138 0.00000 0.00990 0.00983 4.07604 R12 2.74044 0.00021 0.00000 0.00176 0.00177 2.74220 R13 2.74295 0.00026 0.00000 -0.00097 -0.00063 2.74232 R14 2.63265 -0.00113 0.00000 -0.00250 -0.00251 2.63014 R15 2.25357 0.00300 0.00000 0.00429 0.00423 2.25780 R16 2.80244 -0.00160 0.00000 -0.01027 -0.01023 2.79221 R17 5.52060 0.00052 0.00000 0.02191 0.02197 5.54257 R18 2.63575 -0.00127 0.00000 -0.00676 -0.00680 2.62894 R19 2.25873 -0.00102 0.00000 -0.00254 -0.00184 2.25689 R20 2.80189 -0.00241 0.00000 -0.00845 -0.00807 2.79383 R21 5.47929 0.00035 0.00000 0.05576 0.05545 5.53473 R22 4.36995 0.00015 0.00000 0.02201 0.02248 4.39243 R23 4.42304 -0.00047 0.00000 0.00393 0.00389 4.42693 R24 2.01627 0.00001 0.00000 -0.00017 -0.00017 2.01610 R25 2.62147 -0.00070 0.00000 0.00487 0.00475 2.62623 R26 6.76420 0.00071 0.00000 0.04678 0.04676 6.81095 R27 2.01574 0.00003 0.00000 0.00044 0.00044 2.01618 R28 6.74857 -0.00045 0.00000 0.02118 0.02037 6.76894 R29 2.03079 0.00048 0.00000 0.00208 0.00207 2.03286 R30 2.04555 -0.00014 0.00000 -0.00013 -0.00013 2.04542 R31 2.03477 -0.00001 0.00000 0.00025 0.00025 2.03502 R32 2.04555 -0.00012 0.00000 -0.00004 -0.00004 2.04551 R33 2.03247 0.00000 0.00000 0.00011 0.00011 2.03258 R34 2.03462 0.00003 0.00000 0.00028 0.00028 2.03490 A1 2.06150 0.00010 0.00000 0.00576 0.00572 2.06722 A2 2.08615 -0.00022 0.00000 -0.00278 -0.00280 2.08335 A3 2.12386 0.00012 0.00000 -0.00284 -0.00277 2.12109 A4 2.05847 0.00069 0.00000 0.00891 0.00884 2.06731 A5 2.12947 -0.00094 0.00000 -0.00975 -0.00962 2.11984 A6 2.08259 0.00025 0.00000 0.00208 0.00200 2.08459 A7 2.10481 -0.00043 0.00000 -0.00896 -0.00914 2.09567 A8 2.19129 0.00016 0.00000 -0.00075 -0.00079 2.19050 A9 1.70787 0.00057 0.00000 0.01103 0.01082 1.71870 A10 1.90567 0.00034 0.00000 0.00379 0.00389 1.90955 A11 1.49955 -0.00002 0.00000 0.01165 0.01185 1.51140 A12 1.86131 -0.00083 0.00000 -0.00964 -0.00944 1.85187 A13 2.09925 0.00010 0.00000 -0.00363 -0.00361 2.09564 A14 2.19292 -0.00055 0.00000 -0.00323 -0.00324 2.18968 A15 1.71206 0.00107 0.00000 0.01038 0.01026 1.72232 A16 1.90792 0.00036 0.00000 0.00349 0.00346 1.91137 A17 1.51623 -0.00037 0.00000 -0.00602 -0.00594 1.51029 A18 1.84515 -0.00053 0.00000 0.00176 0.00181 1.84696 A19 2.11883 -0.00042 0.00000 0.00109 0.00106 2.11990 A20 2.11776 0.00006 0.00000 0.00369 0.00341 2.12116 A21 2.12689 -0.00057 0.00000 -0.00319 -0.00328 2.12361 A22 1.85839 -0.00059 0.00000 -0.00289 -0.00284 1.85554 A23 2.15014 0.00000 0.00000 -0.01339 -0.01348 2.13665 A24 2.29789 0.00116 0.00000 0.00605 0.00607 2.30395 A25 2.12288 -0.00001 0.00000 -0.00003 0.00014 2.12302 A26 1.85508 0.00004 0.00000 0.00221 0.00209 1.85717 A27 2.14388 -0.00018 0.00000 0.02870 0.02881 2.17269 A28 2.30516 -0.00003 0.00000 -0.00219 -0.00224 2.30291 A29 1.93252 0.00038 0.00000 0.00190 0.00196 1.93447 A30 1.69874 -0.00004 0.00000 -0.01089 -0.01096 1.68779 A31 1.56304 0.00009 0.00000 0.00035 0.00045 1.56348 A32 1.91733 -0.00028 0.00000 -0.00559 -0.00568 1.91165 A33 0.87425 0.00019 0.00000 -0.00243 -0.00243 0.87183 A34 2.07902 -0.00003 0.00000 0.00353 0.00351 2.08254 A35 1.87893 0.00029 0.00000 0.00332 0.00329 1.88222 A36 2.20541 -0.00015 0.00000 0.00110 0.00105 2.20646 A37 1.62951 0.00004 0.00000 0.00366 0.00370 1.63321 A38 2.40402 0.00006 0.00000 -0.00740 -0.00744 2.39658 A39 1.68923 0.00031 0.00000 0.00743 0.00708 1.69632 A40 1.90936 -0.00049 0.00000 -0.00122 -0.00110 1.90825 A41 1.55231 0.00015 0.00000 0.00898 0.00909 1.56140 A42 0.87374 0.00037 0.00000 0.00847 0.00845 0.88219 A43 1.88398 -0.00010 0.00000 -0.00479 -0.00475 1.87923 A44 2.08594 0.00001 0.00000 -0.00101 -0.00109 2.08485 A45 2.20789 0.00012 0.00000 -0.00152 -0.00157 2.20632 A46 2.39518 -0.00011 0.00000 0.02394 0.02408 2.41926 A47 1.62970 -0.00003 0.00000 -0.01830 -0.01850 1.61121 A48 1.92933 0.00005 0.00000 0.00547 0.00468 1.93401 A49 1.92532 -0.00015 0.00000 -0.00052 -0.00033 1.92500 A50 1.83294 0.00010 0.00000 -0.00254 -0.00222 1.83072 A51 1.93844 0.00017 0.00000 -0.00015 0.00013 1.93857 A52 1.91948 -0.00025 0.00000 -0.00244 -0.00238 1.91710 A53 1.91559 0.00008 0.00000 0.00003 -0.00004 1.91555 A54 2.05980 -0.00040 0.00000 -0.02040 -0.02060 2.03920 A55 0.74878 -0.00065 0.00000 -0.00597 -0.00557 0.74321 A56 2.29489 -0.00055 0.00000 0.00677 0.00504 2.29993 A57 1.64629 -0.00002 0.00000 -0.01983 -0.01928 1.62701 A58 1.92450 -0.00003 0.00000 0.00025 0.00021 1.92471 A59 1.92848 0.00043 0.00000 0.00672 0.00672 1.93520 A60 1.83537 -0.00023 0.00000 -0.00378 -0.00374 1.83163 A61 1.93810 -0.00011 0.00000 -0.00104 -0.00104 1.93707 A62 1.91687 0.00006 0.00000 -0.00085 -0.00085 1.91602 A63 1.91792 -0.00011 0.00000 -0.00145 -0.00146 1.91646 A64 2.03908 -0.00044 0.00000 -0.01597 -0.01598 2.02310 A65 0.74489 0.00040 0.00000 -0.00790 -0.00792 0.73697 A66 2.26947 0.00026 0.00000 -0.01256 -0.01266 2.25682 A67 1.62551 -0.00009 0.00000 -0.00989 -0.00989 1.61562 D1 0.00164 -0.00006 0.00000 -0.00151 -0.00155 0.00009 D2 2.97171 -0.00003 0.00000 0.00710 0.00706 2.97877 D3 -2.97549 -0.00002 0.00000 -0.00229 -0.00236 -2.97785 D4 -0.00542 0.00001 0.00000 0.00632 0.00625 0.00083 D5 2.80067 -0.00018 0.00000 -0.01826 -0.01825 2.78242 D6 0.12840 -0.00045 0.00000 -0.00296 -0.00297 0.12543 D7 -1.91364 0.00007 0.00000 0.00066 0.00059 -1.91305 D8 -0.50766 -0.00020 0.00000 -0.01669 -0.01665 -0.52431 D9 3.10325 -0.00047 0.00000 -0.00139 -0.00137 3.10188 D10 1.06122 0.00005 0.00000 0.00223 0.00219 1.06341 D11 0.52540 0.00015 0.00000 0.00234 0.00231 0.52771 D12 -3.08962 0.00000 0.00000 -0.00587 -0.00585 -3.09547 D13 -1.06463 -0.00006 0.00000 0.00384 0.00381 -1.06082 D14 -2.79001 0.00022 0.00000 0.01169 0.01164 -2.77837 D15 -0.12184 0.00007 0.00000 0.00348 0.00348 -0.11836 D16 1.90314 0.00001 0.00000 0.01319 0.01314 1.91628 D17 -0.18594 -0.00020 0.00000 0.01249 0.01222 -0.17372 D18 -2.90265 -0.00028 0.00000 0.02914 0.02900 -2.87365 D19 1.78437 -0.00007 0.00000 0.01855 0.01814 1.80250 D20 1.04703 0.00004 0.00000 -0.01812 -0.01814 1.02889 D21 -0.90367 0.00015 0.00000 -0.01572 -0.01567 -0.91933 D22 3.13454 0.00008 0.00000 -0.01766 -0.01765 3.11689 D23 1.47133 0.00028 0.00000 0.01465 0.01467 1.48599 D24 -3.13565 -0.00040 0.00000 -0.02581 -0.02578 3.12175 D25 1.19683 -0.00029 0.00000 -0.02340 -0.02331 1.17353 D26 -1.04815 -0.00036 0.00000 -0.02535 -0.02529 -1.07344 D27 -2.71136 -0.00016 0.00000 0.00696 0.00703 -2.70433 D28 -1.23643 -0.00007 0.00000 -0.01870 -0.01861 -1.25504 D29 3.09605 0.00004 0.00000 -0.01630 -0.01614 3.07992 D30 0.85107 -0.00003 0.00000 -0.01825 -0.01812 0.83295 D31 -0.81213 0.00017 0.00000 0.01406 0.01420 -0.79794 D32 0.14212 0.00079 0.00000 0.00659 0.00655 0.14867 D33 2.85332 0.00062 0.00000 -0.00231 -0.00232 2.85100 D34 -1.82045 0.00013 0.00000 -0.00726 -0.00718 -1.82762 D35 -1.03995 0.00031 0.00000 -0.00745 -0.00744 -1.04739 D36 -3.12244 0.00033 0.00000 -0.01037 -0.01039 -3.13283 D37 0.91154 0.00053 0.00000 -0.01018 -0.01016 0.90138 D38 -1.46855 0.00028 0.00000 -0.00570 -0.00573 -1.47429 D39 -3.13696 0.00023 0.00000 -0.00319 -0.00317 -3.14013 D40 1.06374 0.00025 0.00000 -0.00611 -0.00611 1.05762 D41 -1.18547 0.00046 0.00000 -0.00591 -0.00588 -1.19135 D42 2.71762 0.00020 0.00000 -0.00144 -0.00146 2.71617 D43 1.24044 -0.00002 0.00000 -0.00520 -0.00518 1.23526 D44 -0.84205 0.00000 0.00000 -0.00813 -0.00812 -0.85017 D45 -3.09126 0.00021 0.00000 -0.00793 -0.00789 -3.09915 D46 0.81184 -0.00005 0.00000 -0.00345 -0.00346 0.80837 D47 -1.13904 0.00015 0.00000 0.01054 0.01057 -1.12847 D48 1.01013 0.00028 0.00000 0.01399 0.01402 1.02416 D49 3.07877 0.00023 0.00000 0.01355 0.01358 3.09235 D50 -0.98376 -0.00037 0.00000 -0.05318 -0.05338 -1.03714 D51 1.16699 -0.00024 0.00000 -0.04997 -0.05021 1.11678 D52 -3.05329 -0.00016 0.00000 -0.05162 -0.05167 -3.10496 D53 -2.97930 -0.00016 0.00000 -0.00514 -0.00515 -2.98445 D54 0.16827 -0.00011 0.00000 0.00086 0.00089 0.16917 D55 2.25402 0.00010 0.00000 0.00934 0.00938 2.26340 D56 1.87912 -0.00017 0.00000 -0.00899 -0.00915 1.86997 D57 -2.77052 -0.00009 0.00000 -0.01417 -0.01431 -2.78483 D58 -0.10353 0.00007 0.00000 0.00055 0.00052 -0.10301 D59 -1.25567 -0.00011 0.00000 -0.00212 -0.00218 -1.25785 D60 0.37787 -0.00003 0.00000 -0.00730 -0.00733 0.37054 D61 3.04486 0.00013 0.00000 0.00742 0.00749 3.05236 D62 -2.15115 0.00033 0.00000 0.01081 0.01094 -2.14021 D63 2.98756 0.00005 0.00000 -0.00138 -0.00127 2.98629 D64 -0.16482 0.00007 0.00000 -0.00214 -0.00214 -0.16697 D65 -2.25725 -0.00029 0.00000 -0.00896 -0.00882 -2.26607 D66 -1.87684 0.00035 0.00000 0.00163 0.00163 -1.87520 D67 0.09471 -0.00009 0.00000 0.00202 0.00200 0.09671 D68 2.78956 0.00000 0.00000 -0.01288 -0.01280 2.77677 D69 1.25238 0.00037 0.00000 0.00079 0.00066 1.25304 D70 -3.05926 -0.00006 0.00000 0.00117 0.00103 -3.05824 D71 -0.36441 0.00002 0.00000 -0.01372 -0.01377 -0.37817 D72 2.14205 0.00011 0.00000 -0.05780 -0.05731 2.08474 D73 -0.00675 0.00016 0.00000 0.01779 0.01761 0.01086 D74 -1.82580 0.00006 0.00000 0.01197 0.01211 -1.81368 D75 1.80250 0.00001 0.00000 0.02812 0.02816 1.83066 D76 -0.90672 0.00009 0.00000 0.01597 0.01607 -0.89065 D77 1.82427 0.00012 0.00000 0.00446 0.00417 1.82844 D78 0.00522 0.00003 0.00000 -0.00136 -0.00133 0.00389 D79 -2.64967 -0.00002 0.00000 0.01480 0.01472 -2.63495 D80 0.92430 0.00005 0.00000 0.00264 0.00263 0.92693 D81 -1.83602 0.00036 0.00000 0.02148 0.02128 -1.81475 D82 2.62812 0.00026 0.00000 0.01565 0.01578 2.64389 D83 -0.02677 0.00021 0.00000 0.03181 0.03183 0.00505 D84 -2.73599 0.00029 0.00000 0.01965 0.01974 -2.71625 D85 0.89924 0.00011 0.00000 0.01080 0.01060 0.90985 D86 -0.91980 0.00001 0.00000 0.00498 0.00510 -0.91470 D87 2.70849 -0.00004 0.00000 0.02114 0.02116 2.72965 D88 -0.00072 0.00004 0.00000 0.00898 0.00906 0.00834 D89 3.02649 -0.00016 0.00000 0.00012 0.00005 3.02654 D90 -0.58665 -0.00013 0.00000 0.00722 0.00725 -0.57940 D91 -1.74523 -0.00005 0.00000 -0.00276 -0.00276 -1.74799 D92 0.92482 -0.00001 0.00000 0.00434 0.00444 0.92925 D93 1.72086 0.00018 0.00000 0.00538 0.00539 1.72625 D94 -1.89228 0.00022 0.00000 0.01248 0.01258 -1.87970 D95 -3.02753 0.00016 0.00000 0.04889 0.04885 -2.97868 D96 0.57751 0.00018 0.00000 -0.02440 -0.02458 0.55293 D97 -1.72730 -0.00013 0.00000 0.03009 0.03004 -1.69726 D98 1.87773 -0.00011 0.00000 -0.04320 -0.04339 1.83434 D99 1.75846 -0.00011 0.00000 0.02066 0.02072 1.77918 D100 -0.91969 -0.00008 0.00000 -0.05263 -0.05271 -0.97240 D101 0.01236 -0.00017 0.00000 0.05821 0.05761 0.06997 D102 -0.39200 0.00028 0.00000 0.09519 0.09576 -0.29625 D103 0.02633 -0.00023 0.00000 0.02980 0.02963 0.05596 D104 -2.13077 -0.00012 0.00000 0.05515 0.05464 -2.07612 D105 -2.53513 0.00033 0.00000 0.09213 0.09279 -2.44234 D106 -2.11680 -0.00018 0.00000 0.02674 0.02667 -2.09013 D107 2.02842 -0.00017 0.00000 0.05686 0.05621 2.08464 D108 1.62406 0.00028 0.00000 0.09384 0.09436 1.71842 D109 2.04239 -0.00022 0.00000 0.02845 0.02824 2.07063 D110 -0.01411 -0.00015 0.00000 -0.01327 -0.01323 -0.02734 D111 0.38198 0.00012 0.00000 -0.02298 -0.02287 0.35912 D112 -0.03191 -0.00013 0.00000 -0.00847 -0.00849 -0.04040 D113 2.12714 0.00002 0.00000 -0.00899 -0.00898 2.11816 D114 2.52323 0.00030 0.00000 -0.01870 -0.01861 2.50462 D115 2.10934 0.00004 0.00000 -0.00419 -0.00423 2.10511 D116 -2.03171 -0.00005 0.00000 -0.01173 -0.01172 -2.04343 D117 -1.63562 0.00022 0.00000 -0.02144 -0.02135 -1.65697 D118 -2.04951 -0.00003 0.00000 -0.00693 -0.00697 -2.05649 Item Value Threshold Converged? Maximum Force 0.003001 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.105861 0.001800 NO RMS Displacement 0.015360 0.001200 NO Predicted change in Energy=-1.852076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694843 -0.693553 0.236413 2 1 0 -1.214073 -1.530667 -0.183848 3 6 0 0.683519 -0.705906 0.231098 4 1 0 1.184486 -1.552061 -0.193136 5 6 0 -1.407728 0.440409 0.589575 6 1 0 -0.996331 1.135220 1.289995 7 6 0 1.417589 0.415253 0.579764 8 1 0 1.024342 1.114585 1.286060 9 8 0 2.779833 0.509895 0.554088 10 8 0 -2.767833 0.556547 0.580927 11 6 0 1.158460 0.959100 -2.106633 12 6 0 -1.132822 0.962182 -2.111333 13 8 0 0.012850 0.408103 -2.673299 14 8 0 -2.218238 0.746298 -2.560342 15 8 0 2.245537 0.741855 -2.552231 16 6 0 0.705738 1.759141 -0.949829 17 1 0 1.341085 2.523785 -0.562698 18 6 0 -0.683986 1.764489 -0.953491 19 1 0 -1.315343 2.536060 -0.573523 20 6 0 -3.612808 -0.462475 -0.013648 21 1 0 -3.380229 -0.591406 -1.056005 22 1 0 -3.512079 -1.395406 0.525848 23 1 0 -4.616368 -0.086795 0.093189 24 6 0 3.600789 -0.535275 -0.028473 25 1 0 3.499766 -1.451636 0.538752 26 1 0 3.346011 -0.691720 -1.061681 27 1 0 4.610780 -0.169517 0.046913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070971 0.000000 3 C 1.378427 2.110277 0.000000 4 H 2.110314 2.398673 1.070945 0.000000 5 C 1.385207 2.126224 2.411609 3.361867 0.000000 6 H 2.131981 3.053945 2.707934 3.765253 1.068924 7 C 2.410334 3.360856 1.384710 2.126508 2.825445 8 H 2.706792 3.764106 2.131500 3.053633 2.618123 9 O 3.690878 4.545298 2.444796 2.712036 4.188288 10 O 2.445144 2.712105 3.691611 4.546012 1.365082 11 C 3.414068 3.940172 2.909089 3.157226 3.758177 12 C 2.906062 3.152157 3.401264 3.920564 2.764548 13 O 3.190752 3.385489 3.182190 3.371377 3.558852 14 O 3.495102 3.441023 4.280330 4.739689 3.266875 15 O 4.299159 4.768909 3.504687 3.457342 4.827852 16 C 3.063414 3.885259 2.733411 3.430138 2.928405 17 H 3.890353 4.807384 3.390193 4.095562 3.636504 18 C 2.730927 3.425112 3.062053 3.881859 2.158250 19 H 3.386948 4.086608 3.892712 4.806930 2.398559 20 C 2.937762 2.631336 4.310172 4.922747 2.457937 21 H 2.981959 2.516962 4.264246 4.743841 2.768274 22 H 2.917737 2.408899 4.262081 4.753862 2.793309 23 H 3.970772 3.706363 5.337708 5.989900 3.289334 24 C 4.306701 4.919131 2.933762 2.626688 5.139960 25 H 4.273270 4.769557 2.929507 2.430281 5.259839 26 H 4.244237 4.718982 2.959788 2.483294 5.158138 27 H 5.334807 5.986226 3.967999 3.702505 6.073626 6 7 8 9 10 6 H 0.000000 7 C 2.617211 0.000000 8 H 2.020783 1.068908 0.000000 9 O 3.897693 1.365770 1.995791 0.000000 10 O 1.993955 4.187806 3.897334 5.547927 0.000000 11 C 4.026317 2.753115 3.398901 3.148027 4.775018 12 C 3.408461 3.747764 4.027266 4.755829 3.175856 13 O 4.153895 3.543411 4.147139 4.252362 4.283015 14 O 4.058252 4.815505 5.044281 5.893749 3.194625 15 O 5.042534 3.256003 4.045086 3.160458 5.914803 16 C 2.881515 2.156947 2.348651 2.850307 3.981851 17 H 3.290000 2.399371 2.346077 2.715320 4.696925 18 C 2.350908 2.930516 2.890735 3.980558 2.855867 19 H 2.353045 3.646479 3.309497 4.706094 2.713107 20 C 3.331376 5.140762 5.067496 6.491046 1.451175 21 H 3.764031 5.167994 5.272184 6.461551 2.091022 22 H 3.649244 5.251954 5.239952 6.574126 2.089751 23 H 4.003790 6.074327 5.889302 7.434532 2.017142 24 C 5.065810 2.457605 3.329883 1.451112 6.490207 25 H 5.241286 2.796858 3.643032 2.089532 6.581593 26 H 5.265361 2.763791 3.763612 2.091685 6.452551 27 H 5.889592 3.289735 4.005864 2.017720 7.433456 11 12 13 14 15 11 C 0.000000 12 C 2.291290 0.000000 13 O 1.391809 1.391177 0.000000 14 O 3.413682 1.194295 2.259399 0.000000 15 O 1.194776 3.414125 2.260739 4.463784 0.000000 16 C 1.477572 2.316148 2.296900 3.488444 2.444083 17 H 2.205749 3.310150 3.270315 4.451833 2.819849 18 C 2.317972 1.478429 2.298500 2.443893 3.490538 19 H 3.310125 2.208000 3.271292 2.822395 4.451328 20 C 5.400598 3.546866 4.580070 3.145093 6.497308 21 H 4.909948 2.928855 3.889427 2.324373 5.972062 22 H 5.855561 4.263075 5.090414 3.973096 6.869687 23 H 6.267516 4.253865 5.415537 3.672370 7.400720 24 C 3.537920 5.384029 4.556136 6.474092 3.136419 25 H 4.276847 5.857503 5.092591 6.865192 3.992326 26 H 2.933003 4.888467 3.862238 5.939254 2.342630 27 H 4.222564 6.239210 5.373468 7.366952 3.630499 16 17 18 19 20 16 C 0.000000 17 H 1.066872 0.000000 18 C 1.389739 2.197762 0.000000 19 H 2.197721 2.656478 1.066915 0.000000 20 C 4.945892 5.810358 3.797456 3.818771 0.000000 21 H 4.715027 5.677903 3.581966 3.778570 1.075744 22 H 5.469806 6.332314 4.491269 4.635805 1.082388 23 H 5.728891 6.537321 4.470618 4.268564 1.076886 24 C 3.807173 3.840509 4.950138 5.822245 7.213980 25 H 4.509052 4.655864 5.483979 6.350130 7.202242 26 H 3.604202 3.822065 4.720756 5.690789 7.041028 27 H 4.467949 4.279768 5.725009 6.544007 8.229027 21 22 23 24 25 21 H 0.000000 22 H 1.779343 0.000000 23 H 1.761624 1.766100 0.000000 24 C 7.056458 7.186098 8.230287 0.000000 25 H 7.114603 7.012082 8.242145 1.082436 0.000000 26 H 6.726990 7.074519 8.068404 1.075596 1.778342 27 H 8.077788 8.228793 9.227636 1.076821 1.766377 26 27 26 H 0.000000 27 H 1.761056 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.696256 1.271027 -0.732029 2 1 0 1.207543 1.156938 -1.666132 3 6 0 -0.682170 1.272556 -0.733992 4 1 0 -1.191126 1.159529 -1.669465 5 6 0 1.418893 1.219687 0.448631 6 1 0 1.015643 1.645333 1.342394 7 6 0 -1.406547 1.223786 0.445127 8 1 0 -1.005125 1.652058 1.338440 9 8 0 -2.768170 1.170023 0.536881 10 8 0 2.779753 1.170029 0.543732 11 6 0 -1.155361 -1.489028 0.048658 12 6 0 1.135841 -1.498425 0.030926 13 8 0 -0.016289 -1.838542 -0.670708 14 8 0 2.217668 -1.850136 -0.332792 15 8 0 -2.245942 -1.833341 -0.297130 16 6 0 -0.691744 -0.670742 1.188257 17 1 0 -1.319815 -0.563192 2.043929 18 6 0 0.697952 -0.678378 1.180503 19 1 0 1.336558 -0.582082 2.029749 20 6 0 3.614685 0.952660 -0.623121 21 1 0 3.376573 0.015315 -1.094198 22 1 0 3.509584 1.775446 -1.318491 23 1 0 4.621404 0.924765 -0.241780 24 6 0 -3.599246 0.975644 -0.636685 25 1 0 -3.502359 1.818597 -1.308779 26 1 0 -3.350177 0.055358 -1.134626 27 1 0 -4.606216 0.924944 -0.258554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0340523 0.4938797 0.3876383 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.1622430857 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630710446 A.U. after 13 cycles Convg = 0.8697D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706828 0.000183816 -0.000008696 2 1 0.000156173 0.000003395 -0.000059170 3 6 0.000304877 0.000177976 0.000111068 4 1 -0.000158059 0.000046216 -0.000076021 5 6 -0.000058606 0.000049147 -0.000280002 6 1 -0.000170479 -0.000093284 -0.000095951 7 6 0.000626945 0.000328536 -0.000235978 8 1 0.000253702 -0.000109479 -0.000049391 9 8 -0.000567771 -0.000048620 0.000145878 10 8 0.000439221 0.000247991 -0.000058948 11 6 0.000642295 -0.000304655 -0.000361336 12 6 0.000041271 -0.000022256 0.000058227 13 8 0.000028517 -0.000626569 -0.000682893 14 8 -0.001065061 -0.000105001 -0.000441808 15 8 -0.000104020 0.000086429 0.000116065 16 6 0.000192029 0.000488342 0.000931678 17 1 -0.000043106 0.000035179 -0.000029096 18 6 0.000465393 -0.000128352 0.000881021 19 1 -0.000078156 -0.000085942 -0.000033591 20 6 -0.000078047 -0.000084833 -0.000022660 21 1 0.000057999 0.000021353 0.000245092 22 1 -0.000198393 -0.000014276 -0.000126321 23 1 -0.000058294 -0.000124232 0.000069652 24 6 -0.000133258 0.000006151 0.000072509 25 1 0.000094878 0.000029507 -0.000066582 26 1 0.000101769 0.000091937 -0.000033310 27 1 0.000015010 -0.000048479 0.000030561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065061 RMS 0.000301525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000906487 RMS 0.000159976 Search for a saddle point. Step number 61 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 44 45 46 47 50 51 53 54 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06131 0.00032 0.00092 0.00135 0.00208 Eigenvalues --- 0.00345 0.00725 0.00946 0.01286 0.01547 Eigenvalues --- 0.01731 0.01865 0.01945 0.02046 0.02071 Eigenvalues --- 0.02572 0.02851 0.03186 0.03318 0.03724 Eigenvalues --- 0.03820 0.04217 0.04556 0.04607 0.04789 Eigenvalues --- 0.04847 0.04985 0.05220 0.05283 0.05591 Eigenvalues --- 0.05910 0.06025 0.07227 0.08326 0.08949 Eigenvalues --- 0.09515 0.10717 0.10837 0.11285 0.11662 Eigenvalues --- 0.12248 0.12698 0.14329 0.14566 0.14771 Eigenvalues --- 0.15433 0.16276 0.16642 0.17790 0.17984 Eigenvalues --- 0.21014 0.24188 0.27205 0.31725 0.33052 Eigenvalues --- 0.34161 0.34622 0.36510 0.36596 0.39027 Eigenvalues --- 0.40041 0.40072 0.40181 0.40370 0.40575 Eigenvalues --- 0.40663 0.40781 0.40961 0.41192 0.41654 Eigenvalues --- 0.45287 0.50567 0.54466 0.68709 0.79412 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D33 1 0.53980 0.52128 0.16665 -0.16514 0.14296 D18 D11 D8 D82 R28 1 -0.13959 -0.13682 0.13400 0.13047 0.12821 RFO step: Lambda0=9.856016737D-07 Lambda=-7.77189313D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02058569 RMS(Int)= 0.00052917 Iteration 2 RMS(Cart)= 0.00052201 RMS(Int)= 0.00021563 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00021563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02384 -0.00006 0.00000 -0.00018 -0.00018 2.02366 R2 2.60485 0.00050 0.00000 0.00308 0.00322 2.60807 R3 2.61766 -0.00026 0.00000 -0.00064 -0.00061 2.61706 R4 2.02379 -0.00008 0.00000 -0.00024 -0.00024 2.02355 R5 2.61672 0.00009 0.00000 -0.00025 -0.00014 2.61659 R6 2.01997 -0.00019 0.00000 -0.00058 -0.00058 2.01940 R7 2.57963 -0.00025 0.00000 -0.00153 -0.00113 2.57850 R8 4.07850 -0.00041 0.00000 -0.02239 -0.02229 4.05621 R9 2.01994 -0.00020 0.00000 -0.00108 -0.00108 2.01886 R10 2.58093 -0.00051 0.00000 -0.00561 -0.00546 2.57547 R11 4.07604 -0.00028 0.00000 0.02062 0.02067 4.09671 R12 2.74220 0.00004 0.00000 -0.00107 -0.00091 2.74129 R13 2.74232 0.00017 0.00000 -0.00008 0.00024 2.74257 R14 2.63014 0.00068 0.00000 0.00704 0.00702 2.63716 R15 2.25780 -0.00013 0.00000 -0.00022 0.00006 2.25786 R16 2.79221 0.00071 0.00000 0.00358 0.00376 2.79596 R17 5.54257 -0.00005 0.00000 0.02631 0.02616 5.56874 R18 2.62894 0.00069 0.00000 0.00377 0.00376 2.63271 R19 2.25689 0.00091 0.00000 0.00302 0.00361 2.26050 R20 2.79383 0.00079 0.00000 0.00848 0.00884 2.80267 R21 5.53473 0.00007 0.00000 0.07067 0.07031 5.60505 R22 4.39243 -0.00013 0.00000 0.03007 0.03054 4.42297 R23 4.42693 0.00000 0.00000 0.01413 0.01420 4.44113 R24 2.01610 -0.00001 0.00000 -0.00028 -0.00028 2.01581 R25 2.62623 0.00023 0.00000 -0.00031 -0.00043 2.62580 R26 6.81095 0.00001 0.00000 0.04129 0.04102 6.85197 R27 2.01618 -0.00003 0.00000 0.00026 0.00026 2.01643 R28 6.76894 0.00026 0.00000 0.04479 0.04408 6.81302 R29 2.03286 -0.00017 0.00000 -0.00063 -0.00062 2.03224 R30 2.04542 -0.00007 0.00000 -0.00025 -0.00025 2.04517 R31 2.03502 0.00002 0.00000 0.00032 0.00032 2.03534 R32 2.04551 -0.00007 0.00000 -0.00007 -0.00007 2.04544 R33 2.03258 0.00000 0.00000 0.00123 0.00120 2.03378 R34 2.03490 0.00000 0.00000 0.00018 0.00018 2.03508 A1 2.06722 -0.00014 0.00000 -0.00376 -0.00383 2.06339 A2 2.08335 0.00013 0.00000 0.00274 0.00268 2.08603 A3 2.12109 0.00001 0.00000 -0.00045 -0.00037 2.12072 A4 2.06731 -0.00024 0.00000 -0.00510 -0.00520 2.06211 A5 2.11984 0.00022 0.00000 0.00411 0.00428 2.12412 A6 2.08459 0.00002 0.00000 -0.00015 -0.00025 2.08434 A7 2.09567 0.00000 0.00000 -0.00173 -0.00174 2.09393 A8 2.19050 0.00011 0.00000 0.00425 0.00420 2.19470 A9 1.71870 -0.00021 0.00000 -0.00713 -0.00739 1.71131 A10 1.90955 -0.00011 0.00000 -0.00248 -0.00242 1.90714 A11 1.51140 0.00005 0.00000 0.00974 0.00985 1.52125 A12 1.85187 0.00015 0.00000 -0.00173 -0.00150 1.85037 A13 2.09564 -0.00004 0.00000 0.00239 0.00238 2.09801 A14 2.18968 0.00018 0.00000 0.00245 0.00245 2.19213 A15 1.72232 -0.00032 0.00000 -0.00930 -0.00951 1.71282 A16 1.91137 -0.00013 0.00000 -0.00263 -0.00260 1.90877 A17 1.51029 0.00014 0.00000 -0.00108 -0.00095 1.50934 A18 1.84696 0.00017 0.00000 0.00598 0.00605 1.85301 A19 2.11990 0.00015 0.00000 0.00418 0.00402 2.12392 A20 2.12116 0.00010 0.00000 0.00481 0.00445 2.12562 A21 2.12361 0.00007 0.00000 -0.00057 -0.00059 2.12302 A22 1.85554 0.00019 0.00000 0.00133 0.00135 1.85690 A23 2.13665 0.00007 0.00000 -0.00352 -0.00358 2.13308 A24 2.30395 -0.00026 0.00000 -0.00075 -0.00075 2.30320 A25 2.12302 -0.00001 0.00000 0.00082 0.00100 2.12402 A26 1.85717 0.00005 0.00000 -0.00017 -0.00025 1.85693 A27 2.17269 0.00013 0.00000 0.03341 0.03339 2.20608 A28 2.30291 -0.00004 0.00000 -0.00066 -0.00076 2.30215 A29 1.93447 -0.00026 0.00000 -0.00182 -0.00177 1.93270 A30 1.68779 0.00001 0.00000 -0.00598 -0.00615 1.68164 A31 1.56348 -0.00004 0.00000 0.00345 0.00354 1.56703 A32 1.91165 0.00007 0.00000 -0.00546 -0.00544 1.90620 A33 0.87183 -0.00002 0.00000 0.00137 0.00119 0.87302 A34 2.08254 0.00004 0.00000 0.00257 0.00258 2.08512 A35 1.88222 -0.00007 0.00000 0.00033 0.00031 1.88253 A36 2.20646 0.00002 0.00000 0.00085 0.00083 2.20730 A37 1.63321 -0.00004 0.00000 -0.00076 -0.00073 1.63248 A38 2.39658 0.00003 0.00000 -0.00079 -0.00083 2.39576 A39 1.69632 -0.00006 0.00000 0.00167 0.00139 1.69771 A40 1.90825 0.00017 0.00000 0.00836 0.00849 1.91675 A41 1.56140 -0.00008 0.00000 -0.00270 -0.00269 1.55871 A42 0.88219 -0.00006 0.00000 0.00117 0.00107 0.88327 A43 1.87923 0.00009 0.00000 0.00073 0.00074 1.87997 A44 2.08485 -0.00006 0.00000 -0.00543 -0.00543 2.07942 A45 2.20632 -0.00006 0.00000 0.00081 0.00081 2.20713 A46 2.41926 0.00019 0.00000 0.02770 0.02770 2.44696 A47 1.61121 -0.00012 0.00000 -0.02628 -0.02633 1.58488 A48 1.93401 -0.00006 0.00000 -0.00128 -0.00196 1.93205 A49 1.92500 0.00012 0.00000 0.00399 0.00410 1.92910 A50 1.83072 0.00006 0.00000 0.00003 0.00036 1.83108 A51 1.93857 -0.00008 0.00000 -0.00175 -0.00151 1.93706 A52 1.91710 0.00006 0.00000 0.00278 0.00285 1.91995 A53 1.91555 -0.00009 0.00000 -0.00369 -0.00375 1.91180 A54 2.03920 0.00009 0.00000 -0.01699 -0.01718 2.02202 A55 0.74321 0.00030 0.00000 -0.00471 -0.00437 0.73885 A56 2.29993 0.00023 0.00000 0.00497 0.00338 2.30331 A57 1.62701 -0.00003 0.00000 -0.01588 -0.01550 1.61151 A58 1.92471 0.00004 0.00000 0.00151 0.00172 1.92643 A59 1.93520 0.00003 0.00000 0.00156 0.00096 1.93616 A60 1.83163 -0.00001 0.00000 -0.00046 -0.00029 1.83134 A61 1.93707 -0.00007 0.00000 -0.00041 -0.00029 1.93677 A62 1.91602 -0.00004 0.00000 -0.00297 -0.00303 1.91299 A63 1.91646 0.00005 0.00000 0.00073 0.00088 1.91734 A64 2.02310 0.00005 0.00000 -0.00649 -0.00684 2.01626 A65 0.73697 0.00006 0.00000 -0.00623 -0.00607 0.73090 A66 2.25682 0.00002 0.00000 0.00907 0.00832 2.26514 A67 1.61562 -0.00008 0.00000 -0.00429 -0.00418 1.61143 D1 0.00009 0.00002 0.00000 0.00222 0.00222 0.00231 D2 2.97877 0.00003 0.00000 -0.00585 -0.00590 2.97286 D3 -2.97785 0.00002 0.00000 0.01227 0.01227 -2.96558 D4 0.00083 0.00002 0.00000 0.00420 0.00415 0.00498 D5 2.78242 0.00008 0.00000 0.01039 0.01038 2.79280 D6 0.12543 0.00008 0.00000 0.01102 0.01101 0.13644 D7 -1.91305 0.00001 0.00000 0.01733 0.01729 -1.89575 D8 -0.52431 0.00006 0.00000 -0.00035 -0.00040 -0.52471 D9 3.10188 0.00007 0.00000 0.00029 0.00024 3.10212 D10 1.06341 -0.00001 0.00000 0.00660 0.00651 1.06992 D11 0.52771 -0.00002 0.00000 -0.00674 -0.00671 0.52100 D12 -3.09547 -0.00004 0.00000 -0.00162 -0.00148 -3.09695 D13 -1.06082 0.00000 0.00000 -0.00046 -0.00043 -1.06125 D14 -2.77837 -0.00004 0.00000 -0.01534 -0.01538 -2.79375 D15 -0.11836 -0.00006 0.00000 -0.01022 -0.01015 -0.12852 D16 1.91628 -0.00002 0.00000 -0.00906 -0.00909 1.90719 D17 -0.17372 0.00015 0.00000 0.03290 0.03274 -0.14098 D18 -2.87365 0.00014 0.00000 0.03353 0.03338 -2.84027 D19 1.80250 0.00007 0.00000 0.02417 0.02380 1.82631 D20 1.02889 0.00008 0.00000 -0.01246 -0.01242 1.01648 D21 -0.91933 -0.00005 0.00000 -0.01627 -0.01620 -0.93553 D22 3.11689 0.00001 0.00000 -0.01822 -0.01819 3.09869 D23 1.48599 0.00009 0.00000 0.01369 0.01374 1.49974 D24 3.12175 0.00009 0.00000 -0.01299 -0.01299 3.10877 D25 1.17353 -0.00004 0.00000 -0.01680 -0.01677 1.15676 D26 -1.07344 0.00002 0.00000 -0.01874 -0.01876 -1.09220 D27 -2.70433 0.00010 0.00000 0.01316 0.01317 -2.69116 D28 -1.25504 -0.00001 0.00000 -0.01286 -0.01276 -1.26780 D29 3.07992 -0.00013 0.00000 -0.01668 -0.01654 3.06338 D30 0.83295 -0.00008 0.00000 -0.01862 -0.01853 0.81442 D31 -0.79794 0.00001 0.00000 0.01329 0.01340 -0.78453 D32 0.14867 -0.00010 0.00000 -0.00866 -0.00862 0.14004 D33 2.85100 -0.00010 0.00000 -0.00297 -0.00286 2.84814 D34 -1.82762 0.00008 0.00000 -0.00276 -0.00249 -1.83012 D35 -1.04739 -0.00006 0.00000 -0.00896 -0.00891 -1.05630 D36 -3.13283 -0.00010 0.00000 -0.01166 -0.01161 3.13875 D37 0.90138 -0.00012 0.00000 -0.01263 -0.01260 0.88878 D38 -1.47429 -0.00011 0.00000 -0.01567 -0.01565 -1.48993 D39 -3.14013 -0.00004 0.00000 -0.01106 -0.01104 3.13201 D40 1.05762 -0.00007 0.00000 -0.01375 -0.01374 1.04388 D41 -1.19135 -0.00010 0.00000 -0.01472 -0.01473 -1.20609 D42 2.71617 -0.00009 0.00000 -0.01777 -0.01778 2.69838 D43 1.23526 0.00005 0.00000 -0.00823 -0.00828 1.22698 D44 -0.85017 0.00001 0.00000 -0.01093 -0.01098 -0.86115 D45 -3.09915 -0.00001 0.00000 -0.01190 -0.01197 -3.11112 D46 0.80837 0.00000 0.00000 -0.01495 -0.01502 0.79335 D47 -1.12847 -0.00005 0.00000 0.04511 0.04514 -1.08333 D48 1.02416 -0.00009 0.00000 0.04672 0.04664 1.07080 D49 3.09235 -0.00002 0.00000 0.04811 0.04801 3.14036 D50 -1.03714 0.00002 0.00000 -0.05350 -0.05363 -1.09077 D51 1.11678 -0.00004 0.00000 -0.05382 -0.05405 1.06273 D52 -3.10496 -0.00005 0.00000 -0.05615 -0.05622 3.12201 D53 -2.98445 0.00004 0.00000 -0.00103 -0.00104 -2.98549 D54 0.16917 0.00002 0.00000 -0.00188 -0.00183 0.16734 D55 2.26340 -0.00001 0.00000 0.00621 0.00607 2.26947 D56 1.86997 0.00006 0.00000 -0.00761 -0.00771 1.86226 D57 -2.78483 0.00002 0.00000 -0.00665 -0.00674 -2.79156 D58 -0.10301 0.00001 0.00000 0.00061 0.00055 -0.10247 D59 -1.25785 0.00003 0.00000 -0.00859 -0.00861 -1.26646 D60 0.37054 -0.00001 0.00000 -0.00762 -0.00764 0.36290 D61 3.05236 -0.00003 0.00000 -0.00037 -0.00036 3.05200 D62 -2.14021 0.00002 0.00000 0.04864 0.04864 -2.09157 D63 2.98629 -0.00008 0.00000 0.00333 0.00342 2.98971 D64 -0.16697 -0.00003 0.00000 0.00250 0.00249 -0.16448 D65 -2.26607 0.00001 0.00000 -0.00602 -0.00607 -2.27214 D66 -1.87520 -0.00012 0.00000 -0.01162 -0.01169 -1.88689 D67 0.09671 0.00007 0.00000 -0.00168 -0.00171 0.09500 D68 2.77677 0.00001 0.00000 -0.00857 -0.00849 2.76827 D69 1.25304 -0.00006 0.00000 -0.01255 -0.01274 1.24030 D70 -3.05824 0.00013 0.00000 -0.00262 -0.00276 -3.06100 D71 -0.37817 0.00007 0.00000 -0.00950 -0.00955 -0.38772 D72 2.08474 -0.00004 0.00000 -0.04872 -0.04840 2.03634 D73 0.01086 -0.00001 0.00000 0.01543 0.01542 0.02628 D74 -1.81368 -0.00006 0.00000 0.00968 0.00990 -1.80379 D75 1.83066 0.00001 0.00000 0.01931 0.01945 1.85011 D76 -0.89065 -0.00002 0.00000 0.01628 0.01648 -0.87417 D77 1.82844 0.00000 0.00000 0.00645 0.00627 1.83470 D78 0.00389 -0.00005 0.00000 0.00070 0.00075 0.00464 D79 -2.63495 0.00001 0.00000 0.01033 0.01030 -2.62465 D80 0.92693 -0.00002 0.00000 0.00729 0.00733 0.93426 D81 -1.81475 -0.00002 0.00000 0.01493 0.01478 -1.79996 D82 2.64389 -0.00007 0.00000 0.00918 0.00926 2.65316 D83 0.00505 -0.00001 0.00000 0.01881 0.01881 0.02387 D84 -2.71625 -0.00004 0.00000 0.01577 0.01584 -2.70041 D85 0.90985 0.00002 0.00000 0.01182 0.01156 0.92141 D86 -0.91470 -0.00003 0.00000 0.00607 0.00604 -0.90866 D87 2.72965 0.00003 0.00000 0.01570 0.01559 2.74524 D88 0.00834 0.00000 0.00000 0.01267 0.01262 0.02096 D89 3.02654 -0.00002 0.00000 -0.00931 -0.00938 3.01717 D90 -0.57940 0.00011 0.00000 0.03728 0.03723 -0.54217 D91 -1.74799 -0.00004 0.00000 -0.00399 -0.00398 -1.75197 D92 0.92925 0.00008 0.00000 0.04260 0.04263 0.97188 D93 1.72625 -0.00008 0.00000 -0.00180 -0.00170 1.72455 D94 -1.87970 0.00005 0.00000 0.04479 0.04491 -1.83479 D95 -2.97868 -0.00003 0.00000 0.04353 0.04358 -2.93510 D96 0.55293 -0.00005 0.00000 -0.02593 -0.02610 0.52682 D97 -1.69726 -0.00001 0.00000 0.02819 0.02809 -1.66917 D98 1.83434 -0.00003 0.00000 -0.04127 -0.04159 1.79275 D99 1.77918 -0.00002 0.00000 0.02525 0.02533 1.80451 D100 -0.97240 -0.00004 0.00000 -0.04421 -0.04436 -1.01676 D101 0.06997 0.00005 0.00000 0.05503 0.05449 0.12445 D102 -0.29625 -0.00016 0.00000 0.09280 0.09314 -0.20311 D103 0.05596 0.00001 0.00000 0.03045 0.03015 0.08612 D104 -2.07612 -0.00001 0.00000 0.05204 0.05167 -2.02445 D105 -2.44234 -0.00022 0.00000 0.08982 0.09033 -2.35201 D106 -2.09013 -0.00004 0.00000 0.02746 0.02734 -2.06279 D107 2.08464 0.00012 0.00000 0.05597 0.05547 2.14011 D108 1.71842 -0.00009 0.00000 0.09374 0.09413 1.81255 D109 2.07063 0.00009 0.00000 0.03139 0.03114 2.10178 D110 -0.02734 -0.00001 0.00000 -0.05236 -0.05212 -0.07946 D111 0.35912 -0.00002 0.00000 -0.06983 -0.07011 0.28901 D112 -0.04040 0.00005 0.00000 -0.03079 -0.03074 -0.07114 D113 2.11816 0.00001 0.00000 -0.04962 -0.04945 2.06872 D114 2.50462 0.00001 0.00000 -0.06708 -0.06743 2.43719 D115 2.10511 0.00007 0.00000 -0.02805 -0.02807 2.07704 D116 -2.04343 -0.00005 0.00000 -0.05313 -0.05285 -2.09628 D117 -1.65697 -0.00005 0.00000 -0.07060 -0.07083 -1.72781 D118 -2.05649 0.00001 0.00000 -0.03156 -0.03147 -2.08796 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.127369 0.001800 NO RMS Displacement 0.020521 0.001200 NO Predicted change in Energy=-4.081443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697553 -0.686879 0.221437 2 1 0 -1.213043 -1.518303 -0.214201 3 6 0 0.682507 -0.700608 0.219026 4 1 0 1.178598 -1.541612 -0.220583 5 6 0 -1.409469 0.445669 0.579799 6 1 0 -0.997337 1.134292 1.285413 7 6 0 1.421908 0.413157 0.579632 8 1 0 1.031263 1.111575 1.287412 9 8 0 2.781632 0.503519 0.558828 10 8 0 -2.768342 0.568969 0.571158 11 6 0 1.170124 0.970298 -2.108236 12 6 0 -1.124249 0.941215 -2.119432 13 8 0 0.031297 0.401222 -2.679825 14 8 0 -2.208394 0.708522 -2.568194 15 8 0 2.261457 0.767257 -2.550195 16 6 0 0.703317 1.767832 -0.952758 17 1 0 1.328386 2.537662 -0.559634 18 6 0 -0.686120 1.755041 -0.959545 19 1 0 -1.329119 2.522620 -0.590801 20 6 0 -3.625578 -0.457438 0.007314 21 1 0 -3.434291 -0.577028 -1.044175 22 1 0 -3.493792 -1.393567 0.534164 23 1 0 -4.628509 -0.095939 0.160590 24 6 0 3.605994 -0.540269 -0.020188 25 1 0 3.469119 -1.470036 0.516829 26 1 0 3.389719 -0.664733 -1.067090 27 1 0 4.618580 -0.195933 0.105711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070876 0.000000 3 C 1.380130 2.109366 0.000000 4 H 2.108529 2.391764 1.070818 0.000000 5 C 1.384887 2.127487 2.412565 3.359760 0.000000 6 H 2.130394 3.054771 2.706642 3.763399 1.068618 7 C 2.414642 3.362094 1.384638 2.126186 2.831563 8 H 2.712848 3.769351 2.132389 3.055349 2.627036 9 O 3.692643 4.543432 2.443709 2.712888 4.191552 10 O 2.446962 2.718905 3.693803 4.545299 1.364483 11 C 3.414942 3.931919 2.906174 3.142133 3.762322 12 C 2.883128 3.112397 3.380582 3.882417 2.759124 13 O 3.183160 3.363370 3.168823 3.337481 3.564117 14 O 3.465809 3.389801 4.255767 4.695328 3.258410 15 O 4.307226 4.769990 3.509458 3.454063 4.834871 16 C 3.060519 3.875124 2.732527 3.422629 2.925869 17 H 3.887437 4.798858 3.392619 4.096080 3.629131 18 C 2.712531 3.398229 3.048341 3.858906 2.146455 19 H 3.370385 4.060094 3.884798 4.789957 2.385475 20 C 2.944796 2.644774 4.320134 4.930262 2.460586 21 H 3.017213 2.551234 4.308013 4.784085 2.789821 22 H 2.901062 2.403627 4.245112 4.735271 2.780158 23 H 3.975591 3.718735 5.345646 5.996479 3.291094 24 C 4.312817 4.921109 2.937636 2.633457 5.146544 25 H 4.249912 4.739133 2.906186 2.407361 5.241613 26 H 4.285626 4.758301 2.997396 2.524787 5.193981 27 H 5.340008 5.988225 3.969913 3.708206 6.080607 6 7 8 9 10 6 H 0.000000 7 C 2.621242 0.000000 8 H 2.028728 1.068337 0.000000 9 O 3.899539 1.362882 1.991070 0.000000 10 O 1.991535 4.193155 3.904413 5.550374 0.000000 11 C 4.030091 2.756526 3.401421 3.150884 4.780349 12 C 3.412676 3.747893 4.035076 4.756108 3.175041 13 O 4.161561 3.543726 4.152529 4.250138 4.293601 14 O 4.061801 4.814057 5.052081 5.892424 3.191951 15 O 5.046418 3.259761 4.044645 3.163251 5.922925 16 C 2.881494 2.167887 2.357240 2.864048 3.976432 17 H 3.283692 2.412508 2.352357 2.738726 4.683762 18 C 2.349898 2.934876 2.900391 3.987113 2.843496 19 H 2.357481 3.658947 3.330185 4.721937 2.690403 20 C 3.327881 5.153892 5.078053 6.502304 1.451304 21 H 3.780785 5.215350 5.313082 6.509600 2.089520 22 H 3.631355 5.237407 5.226781 6.555951 2.092652 23 H 3.995511 6.086240 5.895832 7.445007 2.017644 24 C 5.069457 2.457445 3.326806 1.450629 6.497096 25 H 5.227090 2.782343 3.633408 2.090293 6.562501 26 H 5.293111 2.783131 3.776409 2.092413 6.490577 27 H 5.890646 3.288511 3.996853 2.017158 7.440990 11 12 13 14 15 11 C 0.000000 12 C 2.294585 0.000000 13 O 1.395524 1.393169 0.000000 14 O 3.419718 1.196204 2.263429 0.000000 15 O 1.194805 3.417429 2.263713 4.470273 0.000000 16 C 1.479561 2.320436 2.302606 3.494258 2.445558 17 H 2.209038 3.316177 3.277503 4.459695 2.822638 18 C 2.319688 1.483107 2.303665 2.449545 3.492004 19 H 3.310367 2.208965 3.273390 2.823856 4.451152 20 C 5.432563 3.568743 4.618523 3.162454 6.534364 21 H 4.972633 2.966063 3.955076 2.340533 6.042908 22 H 5.858519 4.255292 5.096788 3.961774 6.877887 23 H 6.317324 4.307438 5.479865 3.735020 7.454200 24 C 3.546155 5.383012 4.553957 6.469847 3.149339 25 H 4.258119 5.819195 5.053595 6.818918 3.983788 26 H 2.946848 4.905344 3.875071 5.956343 2.350143 27 H 4.260693 6.262942 5.399904 7.387515 3.679347 16 17 18 19 20 16 C 0.000000 17 H 1.066722 0.000000 18 C 1.389513 2.197876 0.000000 19 H 2.198070 2.657730 1.067051 0.000000 20 C 4.961139 5.816684 3.803984 3.809490 0.000000 21 H 4.756734 5.711319 3.605294 3.774270 1.075417 22 H 5.460871 6.316990 4.475257 4.613880 1.082256 23 H 5.756870 6.552799 4.497028 4.278717 1.077054 24 C 3.823944 3.866802 4.957124 5.836285 7.232099 25 H 4.504790 4.669385 5.463224 6.339656 7.184685 26 H 3.625907 3.842127 4.741238 5.714325 7.100121 27 H 4.506219 4.329042 5.751600 6.576532 8.248891 21 22 23 24 25 21 H 0.000000 22 H 1.778041 0.000000 23 H 1.763253 1.763797 0.000000 24 C 7.114457 7.172335 8.248463 0.000000 25 H 7.133811 6.963353 8.221109 1.082400 0.000000 26 H 6.824612 7.104783 8.131587 1.076230 1.778656 27 H 8.143475 8.211485 9.247792 1.076916 1.764544 26 27 26 H 0.000000 27 H 1.762196 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.706583 1.251802 -0.733412 2 1 0 1.214844 1.116332 -1.666201 3 6 0 -0.673514 1.260469 -0.737358 4 1 0 -1.176875 1.129114 -1.673319 5 6 0 1.426719 1.208253 0.448713 6 1 0 1.022889 1.645402 1.336276 7 6 0 -1.404725 1.231990 0.438117 8 1 0 -1.005742 1.664214 1.329935 9 8 0 -2.764075 1.188478 0.526007 10 8 0 2.786121 1.152688 0.552404 11 6 0 -1.168120 -1.488806 0.064327 12 6 0 1.125946 -1.500220 0.016882 13 8 0 -0.036105 -1.842875 -0.670972 14 8 0 2.205840 -1.850550 -0.359949 15 8 0 -2.263427 -1.832601 -0.266834 16 6 0 -0.689461 -0.668009 1.198469 17 1 0 -1.307899 -0.551549 2.059786 18 6 0 0.699815 -0.676537 1.174279 19 1 0 1.349223 -0.588148 2.016332 20 6 0 3.634249 0.959884 -0.609400 21 1 0 3.435294 0.009528 -1.071743 22 1 0 3.501177 1.769614 -1.315025 23 1 0 4.640037 0.979069 -0.224604 24 6 0 -3.597675 0.994921 -0.645305 25 1 0 -3.461995 1.810873 -1.343446 26 1 0 -3.389078 0.048638 -1.113606 27 1 0 -4.607604 1.003313 -0.271512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0341249 0.4923934 0.3867580 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.5150257274 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630641659 A.U. after 12 cycles Convg = 0.7979D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001077133 -0.000022513 0.000109104 2 1 -0.000244521 -0.000044279 0.000140216 3 6 -0.000567169 0.000011664 0.000013763 4 1 0.000234640 -0.000113420 0.000214354 5 6 0.000871479 -0.000168454 0.000014060 6 1 0.000329078 0.000211844 -0.000022704 7 6 -0.001375922 -0.000620064 -0.000139394 8 1 -0.000438682 0.000167750 -0.000002375 9 8 0.000862361 0.000084096 -0.000053616 10 8 -0.000847020 -0.000292326 0.000367517 11 6 -0.000557580 0.000131293 0.000174052 12 6 -0.000871760 -0.000238450 -0.000663346 13 8 -0.000163002 0.001274453 0.001435227 14 8 0.002794916 0.000580835 0.001147004 15 8 -0.000575799 -0.000088644 0.000152746 16 6 -0.000529709 -0.001119018 -0.000892765 17 1 0.000077667 -0.000011560 -0.000091383 18 6 -0.000655651 -0.000146899 -0.001533946 19 1 0.000062748 0.000046226 0.000138828 20 6 -0.000055216 0.000052517 -0.000201584 21 1 0.000265216 0.000116831 -0.000192494 22 1 0.000219623 -0.000003367 0.000187487 23 1 0.000075083 0.000167187 -0.000190835 24 6 0.000386155 -0.000421811 -0.000414729 25 1 -0.000061385 0.000009482 -0.000000457 26 1 -0.000271774 0.000293397 0.000430438 27 1 -0.000040908 0.000143233 -0.000125166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794916 RMS 0.000591870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002565523 RMS 0.000333466 Search for a saddle point. Step number 62 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 35 38 39 40 41 43 45 46 47 51 53 54 55 56 58 59 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06087 0.00027 0.00042 0.00146 0.00237 Eigenvalues --- 0.00291 0.00720 0.00931 0.01289 0.01542 Eigenvalues --- 0.01711 0.01856 0.01941 0.02053 0.02070 Eigenvalues --- 0.02558 0.02839 0.03163 0.03308 0.03719 Eigenvalues --- 0.03807 0.04215 0.04513 0.04600 0.04762 Eigenvalues --- 0.04833 0.04989 0.05202 0.05310 0.05602 Eigenvalues --- 0.05921 0.06005 0.07231 0.08328 0.08862 Eigenvalues --- 0.09493 0.10701 0.10785 0.11278 0.11673 Eigenvalues --- 0.12224 0.12686 0.14309 0.14508 0.14753 Eigenvalues --- 0.15378 0.16215 0.16542 0.17767 0.17987 Eigenvalues --- 0.20971 0.24075 0.27285 0.31731 0.33144 Eigenvalues --- 0.34243 0.34670 0.36524 0.36638 0.39017 Eigenvalues --- 0.40041 0.40072 0.40181 0.40371 0.40576 Eigenvalues --- 0.40663 0.40781 0.40960 0.41193 0.41653 Eigenvalues --- 0.45291 0.50549 0.54454 0.68470 0.79248 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D33 1 0.53523 0.52501 0.16511 -0.16321 0.14328 D18 D11 D8 D82 R28 1 -0.14143 -0.13644 0.13342 0.13041 0.12296 RFO step: Lambda0=6.217978057D-08 Lambda=-1.57799996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01383780 RMS(Int)= 0.00024489 Iteration 2 RMS(Cart)= 0.00023117 RMS(Int)= 0.00011083 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02366 0.00010 0.00000 0.00014 0.00014 2.02380 R2 2.60807 -0.00104 0.00000 -0.00177 -0.00171 2.60636 R3 2.61706 0.00002 0.00000 -0.00083 -0.00083 2.61623 R4 2.02355 0.00011 0.00000 0.00018 0.00018 2.02373 R5 2.61659 -0.00050 0.00000 -0.00077 -0.00070 2.61588 R6 2.01940 0.00025 0.00000 0.00016 0.00016 2.01956 R7 2.57850 0.00070 0.00000 0.00049 0.00073 2.57923 R8 4.05621 0.00026 0.00000 0.01801 0.01805 4.07427 R9 2.01886 0.00027 0.00000 0.00063 0.00063 2.01950 R10 2.57547 0.00093 0.00000 0.00358 0.00363 2.57910 R11 4.09671 0.00016 0.00000 -0.01358 -0.01360 4.08311 R12 2.74129 0.00016 0.00000 0.00080 0.00080 2.74209 R13 2.74257 -0.00002 0.00000 -0.00007 0.00012 2.74268 R14 2.63716 -0.00138 0.00000 -0.00502 -0.00503 2.63213 R15 2.25786 -0.00049 0.00000 -0.00057 -0.00059 2.25727 R16 2.79596 -0.00123 0.00000 -0.00153 -0.00153 2.79444 R17 5.56874 0.00001 0.00000 -0.02572 -0.02574 5.54300 R18 2.63271 -0.00144 0.00000 -0.00269 -0.00271 2.63000 R19 2.26050 -0.00257 0.00000 -0.00343 -0.00312 2.25738 R20 2.80267 -0.00143 0.00000 -0.00618 -0.00600 2.79666 R21 5.60505 -0.00031 0.00000 -0.05472 -0.05491 5.55013 R22 4.42297 0.00036 0.00000 -0.02392 -0.02364 4.39932 R23 4.44113 -0.00002 0.00000 -0.02379 -0.02378 4.41734 R24 2.01581 0.00000 0.00000 0.00020 0.00020 2.01601 R25 2.62580 -0.00085 0.00000 -0.00047 -0.00052 2.62528 R26 6.85197 -0.00016 0.00000 -0.04018 -0.04017 6.81180 R27 2.01643 0.00004 0.00000 -0.00021 -0.00021 2.01622 R28 6.81302 -0.00066 0.00000 -0.03505 -0.03546 6.77756 R29 2.03224 0.00015 0.00000 0.00024 0.00024 2.03248 R30 2.04517 0.00012 0.00000 0.00020 0.00020 2.04537 R31 2.03534 -0.00004 0.00000 -0.00023 -0.00023 2.03511 R32 2.04544 0.00000 0.00000 -0.00001 -0.00001 2.04543 R33 2.03378 -0.00037 0.00000 -0.00139 -0.00139 2.03238 R34 2.03508 -0.00001 0.00000 -0.00009 -0.00009 2.03499 A1 2.06339 0.00024 0.00000 0.00252 0.00249 2.06588 A2 2.08603 -0.00016 0.00000 -0.00168 -0.00170 2.08433 A3 2.12072 -0.00008 0.00000 0.00029 0.00031 2.12103 A4 2.06211 0.00038 0.00000 0.00331 0.00326 2.06537 A5 2.12412 -0.00041 0.00000 -0.00289 -0.00279 2.12134 A6 2.08434 0.00003 0.00000 0.00030 0.00024 2.08457 A7 2.09393 0.00001 0.00000 0.00225 0.00224 2.09617 A8 2.19470 -0.00025 0.00000 -0.00273 -0.00278 2.19192 A9 1.71131 0.00053 0.00000 0.00512 0.00498 1.71629 A10 1.90714 0.00023 0.00000 0.00115 0.00120 1.90833 A11 1.52125 -0.00024 0.00000 -0.00937 -0.00932 1.51194 A12 1.85037 -0.00030 0.00000 0.00178 0.00193 1.85230 A13 2.09801 0.00001 0.00000 -0.00136 -0.00134 2.09667 A14 2.19213 -0.00029 0.00000 -0.00114 -0.00113 2.19100 A15 1.71282 0.00064 0.00000 0.00563 0.00553 1.71834 A16 1.90877 0.00025 0.00000 0.00120 0.00118 1.90996 A17 1.50934 -0.00034 0.00000 -0.00026 -0.00021 1.50912 A18 1.85301 -0.00030 0.00000 -0.00295 -0.00289 1.85012 A19 2.12392 -0.00016 0.00000 -0.00296 -0.00302 2.12090 A20 2.12562 -0.00020 0.00000 -0.00352 -0.00376 2.12186 A21 2.12302 0.00000 0.00000 0.00097 0.00095 2.12397 A22 1.85690 -0.00034 0.00000 -0.00091 -0.00088 1.85601 A23 2.13308 0.00001 0.00000 0.01011 0.01007 2.14315 A24 2.30320 0.00034 0.00000 -0.00006 -0.00006 2.30314 A25 2.12402 0.00014 0.00000 -0.00070 -0.00061 2.12341 A26 1.85693 -0.00008 0.00000 0.00024 0.00020 1.85712 A27 2.20608 -0.00026 0.00000 -0.02519 -0.02517 2.18091 A28 2.30215 -0.00006 0.00000 0.00047 0.00043 2.30258 A29 1.93270 0.00043 0.00000 0.00110 0.00112 1.93382 A30 1.68164 -0.00001 0.00000 0.00603 0.00597 1.68761 A31 1.56703 0.00008 0.00000 -0.00327 -0.00322 1.56381 A32 1.90620 -0.00008 0.00000 0.00460 0.00456 1.91077 A33 0.87302 0.00005 0.00000 0.00232 0.00229 0.87530 A34 2.08512 -0.00009 0.00000 -0.00226 -0.00224 2.08288 A35 1.88253 0.00012 0.00000 -0.00057 -0.00057 1.88196 A36 2.20730 -0.00003 0.00000 -0.00052 -0.00055 2.20675 A37 1.63248 0.00000 0.00000 -0.00464 -0.00462 1.62786 A38 2.39576 0.00003 0.00000 0.00663 0.00662 2.40238 A39 1.69771 0.00016 0.00000 -0.00038 -0.00054 1.69717 A40 1.91675 -0.00035 0.00000 -0.00682 -0.00672 1.91002 A41 1.55871 0.00012 0.00000 0.00040 0.00039 1.55910 A42 0.88327 0.00017 0.00000 -0.00067 -0.00072 0.88254 A43 1.87997 -0.00012 0.00000 -0.00014 -0.00013 1.87983 A44 2.07942 0.00005 0.00000 0.00374 0.00375 2.08317 A45 2.20713 0.00012 0.00000 0.00011 0.00010 2.20723 A46 2.44696 -0.00032 0.00000 -0.02103 -0.02100 2.42596 A47 1.58488 0.00017 0.00000 0.01884 0.01879 1.60367 A48 1.93205 -0.00006 0.00000 0.00191 0.00153 1.93358 A49 1.92910 -0.00010 0.00000 -0.00300 -0.00295 1.92615 A50 1.83108 0.00000 0.00000 -0.00015 0.00004 1.83112 A51 1.93706 0.00015 0.00000 0.00100 0.00115 1.93821 A52 1.91995 -0.00013 0.00000 -0.00236 -0.00234 1.91760 A53 1.91180 0.00012 0.00000 0.00254 0.00251 1.91431 A54 2.02202 -0.00001 0.00000 0.01471 0.01460 2.03661 A55 0.73885 -0.00071 0.00000 0.00349 0.00368 0.74253 A56 2.30331 -0.00050 0.00000 0.00021 -0.00073 2.30258 A57 1.61151 0.00018 0.00000 0.01269 0.01290 1.62441 A58 1.92643 0.00005 0.00000 -0.00084 -0.00085 1.92558 A59 1.93616 -0.00020 0.00000 -0.00235 -0.00241 1.93375 A60 1.83134 0.00006 0.00000 0.00044 0.00049 1.83182 A61 1.93677 0.00011 0.00000 0.00102 0.00105 1.93783 A62 1.91299 0.00008 0.00000 0.00203 0.00202 1.91501 A63 1.91734 -0.00010 0.00000 -0.00029 -0.00030 1.91704 A64 2.01626 0.00007 0.00000 0.01018 0.01012 2.02638 A65 0.73090 -0.00025 0.00000 0.00579 0.00581 0.73671 A66 2.26514 0.00001 0.00000 0.00719 0.00711 2.27225 A67 1.61143 0.00028 0.00000 0.00695 0.00694 1.61837 D1 0.00231 -0.00002 0.00000 -0.00008 -0.00009 0.00221 D2 2.97286 -0.00001 0.00000 0.00481 0.00477 2.97763 D3 -2.96558 -0.00002 0.00000 -0.00733 -0.00737 -2.97294 D4 0.00498 0.00000 0.00000 -0.00245 -0.00250 0.00248 D5 2.79280 -0.00010 0.00000 -0.00456 -0.00458 2.78822 D6 0.13644 -0.00014 0.00000 -0.00670 -0.00670 0.12974 D7 -1.89575 -0.00007 0.00000 -0.01215 -0.01219 -1.90795 D8 -0.52471 -0.00007 0.00000 0.00320 0.00318 -0.52153 D9 3.10212 -0.00010 0.00000 0.00105 0.00106 3.10317 D10 1.06992 -0.00003 0.00000 -0.00439 -0.00444 1.06549 D11 0.52100 0.00007 0.00000 0.00219 0.00219 0.52319 D12 -3.09695 0.00008 0.00000 -0.00097 -0.00095 -3.09790 D13 -1.06125 0.00009 0.00000 -0.00059 -0.00058 -1.06183 D14 -2.79375 0.00012 0.00000 0.00741 0.00739 -2.78636 D15 -0.12852 0.00013 0.00000 0.00425 0.00425 -0.12427 D16 1.90719 0.00014 0.00000 0.00463 0.00462 1.91181 D17 -0.14098 -0.00039 0.00000 -0.02659 -0.02670 -0.16769 D18 -2.84027 -0.00038 0.00000 -0.02894 -0.02903 -2.86930 D19 1.82631 -0.00008 0.00000 -0.01961 -0.01982 1.80649 D20 1.01648 -0.00011 0.00000 0.01007 0.01010 1.02657 D21 -0.93553 0.00005 0.00000 0.01231 0.01236 -0.92317 D22 3.09869 -0.00004 0.00000 0.01389 0.01391 3.11260 D23 1.49974 -0.00015 0.00000 -0.01019 -0.01014 1.48960 D24 3.10877 -0.00012 0.00000 0.01121 0.01120 3.11997 D25 1.15676 0.00004 0.00000 0.01345 0.01347 1.17022 D26 -1.09220 -0.00005 0.00000 0.01502 0.01501 -1.07719 D27 -2.69116 -0.00016 0.00000 -0.00905 -0.00903 -2.70019 D28 -1.26780 0.00003 0.00000 0.00981 0.00987 -1.25793 D29 3.06338 0.00020 0.00000 0.01205 0.01213 3.07551 D30 0.81442 0.00011 0.00000 0.01362 0.01367 0.82809 D31 -0.78453 0.00000 0.00000 -0.01045 -0.01037 -0.79491 D32 0.14004 0.00031 0.00000 0.01153 0.01153 0.15157 D33 2.84814 0.00028 0.00000 0.00814 0.00816 2.85630 D34 -1.83012 -0.00012 0.00000 0.00715 0.00723 -1.82289 D35 -1.05630 0.00005 0.00000 0.00714 0.00719 -1.04912 D36 3.13875 0.00013 0.00000 0.00947 0.00950 -3.13493 D37 0.88878 0.00015 0.00000 0.01023 0.01028 0.89906 D38 -1.48993 0.00006 0.00000 0.00600 0.00600 -1.48393 D39 3.13201 0.00007 0.00000 0.00848 0.00850 3.14051 D40 1.04388 0.00015 0.00000 0.01081 0.01082 1.05470 D41 -1.20609 0.00018 0.00000 0.01157 0.01159 -1.19449 D42 2.69838 0.00008 0.00000 0.00734 0.00732 2.70570 D43 1.22698 -0.00008 0.00000 0.00741 0.00743 1.23441 D44 -0.86115 0.00000 0.00000 0.00974 0.00975 -0.85140 D45 -3.11112 0.00002 0.00000 0.01050 0.01052 -3.10059 D46 0.79335 -0.00007 0.00000 0.00627 0.00625 0.79960 D47 -1.08333 0.00007 0.00000 -0.02170 -0.02165 -1.10498 D48 1.07080 0.00011 0.00000 -0.02263 -0.02258 1.04823 D49 3.14036 -0.00008 0.00000 -0.02391 -0.02388 3.11648 D50 -1.09077 0.00000 0.00000 0.04196 0.04184 -1.04894 D51 1.06273 0.00009 0.00000 0.04247 0.04230 1.10503 D52 3.12201 0.00018 0.00000 0.04388 0.04381 -3.11737 D53 -2.98549 -0.00004 0.00000 0.00154 0.00151 -2.98398 D54 0.16734 -0.00002 0.00000 0.00133 0.00134 0.16868 D55 2.26947 0.00006 0.00000 -0.00211 -0.00210 2.26737 D56 1.86226 -0.00006 0.00000 0.00667 0.00661 1.86887 D57 -2.79156 0.00001 0.00000 0.00601 0.00596 -2.78560 D58 -0.10247 0.00000 0.00000 -0.00054 -0.00055 -0.10302 D59 -1.26646 -0.00003 0.00000 0.00642 0.00640 -1.26006 D60 0.36290 0.00005 0.00000 0.00576 0.00575 0.36866 D61 3.05200 0.00004 0.00000 -0.00079 -0.00076 3.05124 D62 -2.09157 -0.00003 0.00000 -0.01645 -0.01640 -2.10797 D63 2.98971 0.00014 0.00000 -0.00260 -0.00253 2.98718 D64 -0.16448 0.00003 0.00000 -0.00169 -0.00168 -0.16616 D65 -2.27214 0.00000 0.00000 0.00546 0.00543 -2.26671 D66 -1.88689 0.00027 0.00000 0.00866 0.00860 -1.87830 D67 0.09500 -0.00009 0.00000 0.00106 0.00104 0.09604 D68 2.76827 0.00003 0.00000 0.00781 0.00785 2.77612 D69 1.24030 0.00014 0.00000 0.00970 0.00956 1.24986 D70 -3.06100 -0.00021 0.00000 0.00210 0.00201 -3.05898 D71 -0.38772 -0.00010 0.00000 0.00884 0.00882 -0.37890 D72 2.03634 0.00015 0.00000 0.03605 0.03621 2.07255 D73 0.02628 0.00003 0.00000 -0.01228 -0.01232 0.01395 D74 -1.80379 0.00005 0.00000 -0.00888 -0.00879 -1.81258 D75 1.85011 -0.00004 0.00000 -0.01751 -0.01747 1.83264 D76 -0.87417 0.00004 0.00000 -0.01302 -0.01297 -0.88714 D77 1.83470 0.00003 0.00000 -0.00375 -0.00386 1.83084 D78 0.00464 0.00006 0.00000 -0.00035 -0.00033 0.00431 D79 -2.62465 -0.00003 0.00000 -0.00898 -0.00901 -2.63366 D80 0.93426 0.00004 0.00000 -0.00449 -0.00451 0.92975 D81 -1.79996 0.00001 0.00000 -0.01147 -0.01154 -1.81150 D82 2.65316 0.00003 0.00000 -0.00807 -0.00800 2.64515 D83 0.02387 -0.00006 0.00000 -0.01670 -0.01669 0.00718 D84 -2.70041 0.00002 0.00000 -0.01221 -0.01218 -2.71259 D85 0.92141 0.00001 0.00000 -0.00643 -0.00650 0.91491 D86 -0.90866 0.00003 0.00000 -0.00302 -0.00296 -0.91162 D87 2.74524 -0.00006 0.00000 -0.01165 -0.01165 2.73359 D88 0.02096 0.00002 0.00000 -0.00717 -0.00715 0.01382 D89 3.01717 -0.00013 0.00000 -0.00265 -0.00271 3.01446 D90 -0.54217 -0.00024 0.00000 -0.01463 -0.01460 -0.55677 D91 -1.75197 -0.00002 0.00000 -0.00277 -0.00279 -1.75475 D92 0.97188 -0.00013 0.00000 -0.01475 -0.01468 0.95720 D93 1.72455 -0.00001 0.00000 -0.00666 -0.00667 1.71789 D94 -1.83479 -0.00012 0.00000 -0.01865 -0.01856 -1.85335 D95 -2.93510 0.00006 0.00000 -0.03377 -0.03370 -2.96880 D96 0.52682 0.00016 0.00000 0.01929 0.01914 0.54596 D97 -1.66917 0.00000 0.00000 -0.02234 -0.02233 -1.69151 D98 1.79275 0.00010 0.00000 0.03072 0.03051 1.82326 D99 1.80451 0.00003 0.00000 -0.01879 -0.01870 1.78580 D100 -1.01676 0.00013 0.00000 0.03427 0.03414 -0.98262 D101 0.12445 -0.00011 0.00000 -0.04078 -0.04107 0.08338 D102 -0.20311 0.00028 0.00000 -0.07133 -0.07119 -0.27430 D103 0.08612 0.00000 0.00000 -0.02255 -0.02270 0.06342 D104 -2.02445 -0.00006 0.00000 -0.03898 -0.03918 -2.06363 D105 -2.35201 0.00033 0.00000 -0.06953 -0.06930 -2.42131 D106 -2.06279 0.00006 0.00000 -0.02075 -0.02080 -2.08359 D107 2.14011 -0.00023 0.00000 -0.04125 -0.04152 2.09860 D108 1.81255 0.00017 0.00000 -0.07181 -0.07164 1.74092 D109 2.10178 -0.00011 0.00000 -0.02302 -0.02314 2.07863 D110 -0.07946 0.00006 0.00000 0.01953 0.01957 -0.05989 D111 0.28901 -0.00006 0.00000 0.02773 0.02780 0.31681 D112 -0.07114 -0.00004 0.00000 0.01287 0.01287 -0.05827 D113 2.06872 0.00005 0.00000 0.01752 0.01753 2.08625 D114 2.43719 -0.00006 0.00000 0.02571 0.02576 2.46295 D115 2.07704 -0.00005 0.00000 0.01086 0.01083 2.08787 D116 -2.09628 0.00015 0.00000 0.02054 0.02056 -2.07572 D117 -1.72781 0.00004 0.00000 0.02873 0.02879 -1.69902 D118 -2.08796 0.00005 0.00000 0.01388 0.01386 -2.07410 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.094260 0.001800 NO RMS Displacement 0.013869 0.001200 NO Predicted change in Energy=-8.340972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695691 -0.691442 0.233600 2 1 0 -1.213645 -1.527248 -0.190764 3 6 0 0.683469 -0.704162 0.229026 4 1 0 1.182595 -1.548606 -0.200671 5 6 0 -1.408012 0.441629 0.587781 6 1 0 -0.996189 1.136780 1.287278 7 6 0 1.419163 0.414321 0.581083 8 1 0 1.026241 1.114772 1.286095 9 8 0 2.780602 0.507480 0.559016 10 8 0 -2.767755 0.559571 0.580547 11 6 0 1.160572 0.959621 -2.108866 12 6 0 -1.131519 0.956124 -2.114386 13 8 0 0.016047 0.404807 -2.676589 14 8 0 -2.216868 0.737011 -2.562683 15 8 0 2.248397 0.746376 -2.553814 16 6 0 0.705089 1.759559 -0.951565 17 1 0 1.338393 2.525518 -0.563816 18 6 0 -0.684141 1.761181 -0.955970 19 1 0 -1.318557 2.531183 -0.577850 20 6 0 -3.615939 -0.460973 -0.007276 21 1 0 -3.393263 -0.587146 -1.051924 22 1 0 -3.508000 -1.395022 0.528828 23 1 0 -4.619662 -0.088948 0.110709 24 6 0 3.602906 -0.535057 -0.026204 25 1 0 3.482605 -1.460807 0.521607 26 1 0 3.366466 -0.668873 -1.066815 27 1 0 4.614800 -0.181143 0.076075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070950 0.000000 3 C 1.379227 2.110151 0.000000 4 H 2.109806 2.396356 1.070912 0.000000 5 C 1.384447 2.126120 2.411605 3.360645 0.000000 6 H 2.131415 3.054331 2.707437 3.764624 1.068705 7 C 2.411651 3.361118 1.384266 2.126073 2.827315 8 H 2.708358 3.765431 2.131527 3.054260 2.620372 9 O 3.691601 4.544920 2.444368 2.712608 4.189230 10 O 2.445169 2.713852 3.692091 4.545325 1.364867 11 C 3.414509 3.937073 2.908873 3.151650 3.760033 12 C 2.901286 3.142324 3.397398 3.910384 2.764572 13 O 3.190225 3.379986 3.180859 3.362562 3.561658 14 O 3.489076 3.429187 4.275812 4.728582 3.266025 15 O 4.301704 4.768554 3.506745 3.455454 4.830302 16 C 3.061733 3.881167 2.732066 3.425757 2.927751 17 H 3.888728 4.803851 3.389448 4.093243 3.634764 18 C 2.725907 3.417555 3.058184 3.874258 2.156009 19 H 3.381083 4.078198 3.889295 4.800282 2.394354 20 C 2.939215 2.634696 4.312759 4.924051 2.458398 21 H 2.990041 2.525098 4.274841 4.752632 2.772765 22 H 2.913978 2.408187 4.258590 4.749468 2.790468 23 H 3.971857 3.709521 5.340008 5.991139 3.289955 24 C 4.309280 4.920436 2.935448 2.629758 5.142003 25 H 4.258289 4.750437 2.914323 2.412351 5.248026 26 H 4.265291 4.741486 2.979752 2.508671 5.173639 27 H 5.337278 5.987819 3.968917 3.704939 6.076509 6 7 8 9 10 6 H 0.000000 7 C 2.618126 0.000000 8 H 2.022550 1.068673 0.000000 9 O 3.897503 1.364801 1.993798 0.000000 10 O 1.992758 4.189436 3.898775 5.548643 0.000000 11 C 4.027009 2.756818 3.401158 3.153810 4.777524 12 C 3.409146 3.750344 4.030430 4.759522 3.177607 13 O 4.156038 3.547006 4.150591 4.257046 4.287474 14 O 4.058580 4.817480 5.047132 5.896812 3.196068 15 O 5.043188 3.259674 4.046515 3.167022 5.917845 16 C 2.880039 2.160690 2.350747 2.856100 3.980952 17 H 3.287160 2.403014 2.347300 2.722719 4.694141 18 C 2.349343 2.932653 2.893113 3.983891 2.854154 19 H 2.350954 3.649567 3.313395 4.710726 2.707270 20 C 3.330431 5.144371 5.070070 6.494176 1.451366 21 H 3.766928 5.179680 5.281559 6.473788 2.090737 22 H 3.646157 5.249132 5.237543 6.570155 2.090711 23 H 4.002034 6.077988 5.891238 7.437782 2.017643 24 C 5.066750 2.457407 3.329155 1.451052 6.492433 25 H 5.233862 2.788805 3.640299 2.090063 6.569049 26 H 5.275879 2.771438 3.767523 2.090543 6.469277 27 H 5.889579 3.289636 4.002662 2.017850 7.436751 11 12 13 14 15 11 C 0.000000 12 C 2.292100 0.000000 13 O 1.392863 1.391736 0.000000 14 O 3.415056 1.194555 2.260363 0.000000 15 O 1.194494 3.414809 2.261665 4.465283 0.000000 16 C 1.478753 2.317496 2.299095 3.489862 2.444492 17 H 2.206996 3.311756 3.272587 4.453549 2.820204 18 C 2.318326 1.479930 2.300119 2.445343 3.490375 19 H 3.310574 2.208334 3.272209 2.822335 4.451194 20 C 5.408311 3.552523 4.589785 3.150027 6.506380 21 H 4.924127 2.937004 3.904727 2.328022 5.988512 22 H 5.856393 4.261705 5.092444 3.971149 6.872000 23 H 6.279898 4.267361 5.431632 3.688177 7.414020 24 C 3.540698 5.385063 4.557790 6.474693 3.140953 25 H 4.262592 5.837821 5.072080 6.843043 3.981601 26 H 2.933228 4.895905 3.869040 5.948760 2.337557 27 H 4.243465 6.253933 5.391570 7.380903 3.657386 16 17 18 19 20 16 C 0.000000 17 H 1.066825 0.000000 18 C 1.389238 2.197416 0.000000 19 H 2.197774 2.656992 1.066940 0.000000 20 C 4.949114 5.811563 3.799135 3.815300 0.000000 21 H 4.723725 5.684671 3.586528 3.775331 1.075543 22 H 5.467455 6.328667 4.487808 4.629631 1.082361 23 H 5.735711 6.541317 4.477623 4.270421 1.076933 24 C 3.810368 3.845019 4.951359 5.824684 7.219250 25 H 4.500621 4.654738 5.470486 6.340027 7.188095 26 H 3.604648 3.817096 4.724920 5.694636 7.065396 27 H 4.484218 4.297712 5.737292 6.556604 8.235916 21 22 23 24 25 21 H 0.000000 22 H 1.778934 0.000000 23 H 1.761810 1.765345 0.000000 24 C 7.071152 7.184191 8.235799 0.000000 25 H 7.107520 6.990919 8.227853 1.082396 0.000000 26 H 6.760239 7.094481 8.093276 1.075492 1.778688 27 H 8.097301 8.225471 9.234987 1.076868 1.765759 26 27 26 H 0.000000 27 H 1.761367 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.698574 1.265884 -0.732958 2 1 0 1.208769 1.145134 -1.666797 3 6 0 -0.680647 1.268945 -0.735391 4 1 0 -1.187582 1.148358 -1.670981 5 6 0 1.420300 1.218078 0.447516 6 1 0 1.016598 1.644955 1.340227 7 6 0 -1.406996 1.227291 0.442266 8 1 0 -1.005917 1.655773 1.335350 9 8 0 -2.767858 1.178334 0.533575 10 8 0 2.780764 1.168658 0.545277 11 6 0 -1.157652 -1.490368 0.052133 12 6 0 1.134308 -1.499559 0.028566 13 8 0 -0.019683 -1.841798 -0.670079 14 8 0 2.215967 -1.850891 -0.336869 15 8 0 -2.249036 -1.835619 -0.289187 16 6 0 -0.691158 -0.669271 1.190067 17 1 0 -1.317351 -0.559340 2.046755 18 6 0 0.698013 -0.677094 1.178954 19 1 0 1.339477 -0.580445 2.026034 20 6 0 3.619130 0.955104 -0.620055 21 1 0 3.390571 0.013723 -1.087341 22 1 0 3.507411 1.773578 -1.319429 23 1 0 4.625923 0.939272 -0.238084 24 6 0 -3.600059 0.978368 -0.638179 25 1 0 -3.483434 1.804575 -1.327644 26 1 0 -3.369551 0.042319 -1.115001 27 1 0 -4.609013 0.958350 -0.262337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0330763 0.4935157 0.3872157 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8626244186 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630722932 A.U. after 12 cycles Convg = 0.5935D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052296 -0.000013512 -0.000049688 2 1 0.000032501 0.000000584 0.000010294 3 6 0.000051324 0.000051579 -0.000076028 4 1 -0.000016632 -0.000022456 0.000065510 5 6 -0.000081080 -0.000025066 0.000093328 6 1 0.000032070 -0.000052823 0.000029922 7 6 0.000087919 -0.000034167 0.000012974 8 1 0.000008371 -0.000048183 0.000020627 9 8 -0.000079591 0.000049659 0.000092334 10 8 -0.000032144 0.000030345 -0.000125904 11 6 -0.000260419 0.000126993 0.000225226 12 6 0.000197649 0.000050257 0.000210319 13 8 0.000155060 -0.000066698 -0.000051990 14 8 -0.000393327 -0.000014920 -0.000185975 15 8 0.000170119 -0.000139501 -0.000150944 16 6 -0.000031080 0.000179666 -0.000136205 17 1 0.000020524 -0.000010512 0.000015213 18 6 0.000129783 -0.000044400 -0.000040142 19 1 -0.000007621 -0.000021730 -0.000007117 20 6 -0.000103894 -0.000012191 0.000056449 21 1 0.000150722 0.000040071 0.000054677 22 1 -0.000050114 0.000003369 -0.000040143 23 1 -0.000003223 -0.000002277 0.000028290 24 6 0.000014457 -0.000033343 0.000017907 25 1 0.000095434 0.000009992 -0.000053364 26 1 -0.000019998 -0.000038373 -0.000037681 27 1 -0.000014514 0.000037636 0.000022111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393327 RMS 0.000095697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000339033 RMS 0.000040819 Search for a saddle point. Step number 63 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 45 46 47 50 51 53 54 56 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06102 0.00004 0.00061 0.00173 0.00247 Eigenvalues --- 0.00281 0.00701 0.00924 0.01287 0.01528 Eigenvalues --- 0.01702 0.01842 0.01939 0.02054 0.02070 Eigenvalues --- 0.02554 0.02841 0.03151 0.03298 0.03726 Eigenvalues --- 0.03817 0.04213 0.04517 0.04609 0.04770 Eigenvalues --- 0.04835 0.04992 0.05211 0.05321 0.05595 Eigenvalues --- 0.05933 0.06016 0.07226 0.08347 0.08864 Eigenvalues --- 0.09517 0.10722 0.10845 0.11285 0.11705 Eigenvalues --- 0.12238 0.12704 0.14352 0.14547 0.14772 Eigenvalues --- 0.15426 0.16252 0.16619 0.17790 0.18022 Eigenvalues --- 0.21019 0.24124 0.27376 0.31752 0.33209 Eigenvalues --- 0.34252 0.34716 0.36517 0.36634 0.39042 Eigenvalues --- 0.40041 0.40071 0.40181 0.40375 0.40576 Eigenvalues --- 0.40663 0.40781 0.40961 0.41194 0.41660 Eigenvalues --- 0.45308 0.50561 0.54483 0.68649 0.79377 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D33 1 0.53533 0.52461 0.16552 -0.16331 0.14343 D18 D11 D8 D82 R28 1 -0.14144 -0.13666 0.13427 0.13007 0.12404 RFO step: Lambda0=2.300792134D-07 Lambda=-3.84550741D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03565213 RMS(Int)= 0.00298686 Iteration 2 RMS(Cart)= 0.00251490 RMS(Int)= 0.00140489 Iteration 3 RMS(Cart)= 0.00001435 RMS(Int)= 0.00140483 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00140483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02380 -0.00002 0.00000 -0.00043 -0.00043 2.02337 R2 2.60636 0.00009 0.00000 0.00221 0.00250 2.60886 R3 2.61623 0.00004 0.00000 0.00065 0.00064 2.61687 R4 2.02373 -0.00002 0.00000 -0.00032 -0.00032 2.02341 R5 2.61588 0.00002 0.00000 0.00174 0.00206 2.61795 R6 2.01956 0.00000 0.00000 -0.00025 -0.00025 2.01931 R7 2.57923 0.00006 0.00000 -0.00371 -0.00293 2.57629 R8 4.07427 0.00005 0.00000 0.00907 0.01055 4.08482 R9 2.01950 -0.00002 0.00000 -0.00020 -0.00020 2.01930 R10 2.57910 -0.00004 0.00000 -0.00116 -0.00091 2.57819 R11 4.08311 0.00007 0.00000 -0.02100 -0.02012 4.06299 R12 2.74209 0.00006 0.00000 -0.00136 -0.00055 2.74154 R13 2.74268 -0.00003 0.00000 -0.00041 0.00138 2.74406 R14 2.63213 -0.00002 0.00000 0.00386 0.00438 2.63651 R15 2.25727 0.00021 0.00000 0.00018 0.00232 2.25959 R16 2.79444 -0.00004 0.00000 0.00496 0.00605 2.80049 R17 5.54300 0.00004 0.00000 0.00767 0.00692 5.54992 R18 2.63000 0.00011 0.00000 0.00801 0.00843 2.63843 R19 2.25738 0.00034 0.00000 0.00412 0.00938 2.26676 R20 2.79666 -0.00002 0.00000 0.00090 0.00319 2.79985 R21 5.55013 0.00004 0.00000 -0.04406 -0.04635 5.50379 R22 4.39932 -0.00005 0.00000 0.02023 0.02256 4.42189 R23 4.41734 -0.00004 0.00000 0.04136 0.04196 4.45930 R24 2.01601 0.00001 0.00000 -0.00001 -0.00001 2.01600 R25 2.62528 -0.00001 0.00000 -0.00094 -0.00180 2.62348 R26 6.81180 0.00004 0.00000 -0.00296 -0.00487 6.80693 R27 2.01622 -0.00001 0.00000 -0.00033 -0.00033 2.01589 R28 6.77756 0.00003 0.00000 0.01651 0.01207 6.78963 R29 2.03248 0.00000 0.00000 -0.00002 -0.00019 2.03229 R30 2.04537 -0.00003 0.00000 -0.00013 -0.00013 2.04523 R31 2.03511 0.00001 0.00000 -0.00056 -0.00056 2.03455 R32 2.04543 -0.00005 0.00000 0.00005 0.00005 2.04548 R33 2.03238 0.00005 0.00000 0.00215 0.00205 2.03444 R34 2.03499 0.00000 0.00000 -0.00029 -0.00029 2.03469 A1 2.06588 -0.00003 0.00000 -0.00426 -0.00443 2.06145 A2 2.08433 0.00003 0.00000 0.00140 0.00136 2.08569 A3 2.12103 -0.00001 0.00000 0.00350 0.00365 2.12468 A4 2.06537 -0.00003 0.00000 -0.00331 -0.00361 2.06176 A5 2.12134 0.00003 0.00000 0.00370 0.00418 2.12552 A6 2.08457 0.00000 0.00000 0.00025 -0.00001 2.08457 A7 2.09617 -0.00004 0.00000 -0.00187 -0.00199 2.09418 A8 2.19192 0.00004 0.00000 -0.00052 -0.00066 2.19127 A9 1.71629 -0.00005 0.00000 -0.00163 -0.00205 1.71424 A10 1.90833 0.00000 0.00000 0.00311 0.00362 1.91195 A11 1.51194 0.00003 0.00000 0.00095 0.00134 1.51327 A12 1.85230 0.00000 0.00000 -0.00063 -0.00105 1.85125 A13 2.09667 -0.00002 0.00000 -0.00168 -0.00163 2.09504 A14 2.19100 0.00005 0.00000 0.00130 0.00111 2.19211 A15 1.71834 -0.00004 0.00000 -0.00010 -0.00047 1.71788 A16 1.90996 -0.00002 0.00000 0.00023 0.00061 1.91057 A17 1.50912 0.00004 0.00000 0.01267 0.01299 1.52211 A18 1.85012 0.00000 0.00000 -0.01097 -0.01137 1.83875 A19 2.12090 0.00002 0.00000 0.00157 0.00114 2.12204 A20 2.12186 0.00002 0.00000 -0.00275 -0.00257 2.11929 A21 2.12397 -0.00010 0.00000 0.00002 0.00020 2.12417 A22 1.85601 0.00003 0.00000 0.00149 0.00147 1.85748 A23 2.14315 0.00001 0.00000 -0.01217 -0.01242 2.13073 A24 2.30314 0.00007 0.00000 -0.00151 -0.00167 2.30146 A25 2.12341 0.00001 0.00000 0.00171 0.00268 2.12610 A26 1.85712 -0.00003 0.00000 -0.00200 -0.00272 1.85440 A27 2.18091 0.00005 0.00000 -0.06481 -0.06466 2.11625 A28 2.30258 0.00003 0.00000 0.00033 0.00007 2.30265 A29 1.93382 -0.00002 0.00000 -0.00222 -0.00193 1.93189 A30 1.68761 0.00000 0.00000 0.00200 0.00148 1.68909 A31 1.56381 0.00000 0.00000 -0.00232 -0.00192 1.56189 A32 1.91077 0.00000 0.00000 0.00097 0.00099 1.91176 A33 0.87530 0.00001 0.00000 -0.01140 -0.01221 0.86309 A34 2.08288 0.00001 0.00000 0.00148 0.00136 2.08424 A35 1.88196 0.00000 0.00000 -0.00206 -0.00205 1.87992 A36 2.20675 0.00000 0.00000 0.00055 0.00065 2.20740 A37 1.62786 -0.00002 0.00000 0.01233 0.01236 1.64022 A38 2.40238 0.00002 0.00000 -0.01630 -0.01664 2.38574 A39 1.69717 -0.00001 0.00000 -0.01468 -0.01590 1.68127 A40 1.91002 0.00004 0.00000 0.00561 0.00590 1.91593 A41 1.55910 -0.00001 0.00000 0.00649 0.00709 1.56619 A42 0.88254 -0.00001 0.00000 -0.02021 -0.02074 0.86180 A43 1.87983 0.00002 0.00000 0.00418 0.00454 1.88437 A44 2.08317 -0.00001 0.00000 -0.00269 -0.00315 2.08002 A45 2.20723 -0.00003 0.00000 -0.00140 -0.00126 2.20597 A46 2.42596 0.00006 0.00000 -0.04594 -0.04584 2.38011 A47 1.60367 -0.00003 0.00000 0.04656 0.04625 1.64993 A48 1.93358 -0.00004 0.00000 -0.00029 -0.00523 1.92835 A49 1.92615 0.00003 0.00000 -0.00175 0.00094 1.92709 A50 1.83112 0.00001 0.00000 0.00136 0.00185 1.83297 A51 1.93821 -0.00001 0.00000 -0.00207 -0.00167 1.93654 A52 1.91760 0.00003 0.00000 0.00069 0.00251 1.92011 A53 1.91431 -0.00002 0.00000 0.00232 0.00187 1.91618 A54 2.03661 0.00003 0.00000 0.00035 -0.00085 2.03577 A55 0.74253 0.00007 0.00000 -0.00119 0.00115 0.74368 A56 2.30258 0.00009 0.00000 -0.05608 -0.06267 2.23991 A57 1.62441 0.00004 0.00000 0.00114 0.00385 1.62827 A58 1.92558 0.00004 0.00000 -0.00122 0.00048 1.92606 A59 1.93375 0.00001 0.00000 0.00649 0.00336 1.93711 A60 1.83182 -0.00002 0.00000 -0.00022 0.00010 1.83193 A61 1.93783 -0.00003 0.00000 -0.00517 -0.00504 1.93278 A62 1.91501 -0.00002 0.00000 0.00028 -0.00001 1.91500 A63 1.91704 0.00003 0.00000 0.00014 0.00143 1.91847 A64 2.02638 -0.00001 0.00000 -0.00892 -0.01043 2.01595 A65 0.73671 0.00004 0.00000 0.00255 0.00344 0.74015 A66 2.27225 0.00006 0.00000 -0.04732 -0.05017 2.22207 A67 1.61837 0.00000 0.00000 -0.01072 -0.01011 1.60826 D1 0.00221 -0.00002 0.00000 -0.00512 -0.00524 -0.00302 D2 2.97763 0.00000 0.00000 -0.00067 -0.00129 2.97634 D3 -2.97294 -0.00003 0.00000 -0.00967 -0.00937 -2.98231 D4 0.00248 -0.00001 0.00000 -0.00521 -0.00542 -0.00294 D5 2.78822 -0.00001 0.00000 -0.01405 -0.01409 2.77413 D6 0.12974 -0.00002 0.00000 -0.01672 -0.01757 0.11217 D7 -1.90795 0.00000 0.00000 -0.01419 -0.01403 -1.92198 D8 -0.52153 0.00000 0.00000 -0.00999 -0.01044 -0.53197 D9 3.10317 -0.00001 0.00000 -0.01265 -0.01392 3.08926 D10 1.06549 0.00000 0.00000 -0.01012 -0.01038 1.05511 D11 0.52319 0.00001 0.00000 0.01464 0.01502 0.53821 D12 -3.09790 0.00001 0.00000 0.01425 0.01539 -3.08251 D13 -1.06183 -0.00001 0.00000 0.00018 0.00040 -1.06143 D14 -2.78636 0.00003 0.00000 0.01882 0.01869 -2.76767 D15 -0.12427 0.00003 0.00000 0.01843 0.01906 -0.10521 D16 1.91181 0.00001 0.00000 0.00435 0.00407 1.91588 D17 -0.16769 0.00004 0.00000 0.01758 0.01738 -0.15031 D18 -2.86930 0.00004 0.00000 0.01621 0.01540 -2.85390 D19 1.80649 0.00001 0.00000 0.01445 0.01321 1.81970 D20 1.02657 0.00003 0.00000 0.02395 0.02433 1.05090 D21 -0.92317 0.00000 0.00000 0.02413 0.02462 -0.89855 D22 3.11260 0.00002 0.00000 0.02128 0.02117 3.13377 D23 1.48960 0.00005 0.00000 -0.03480 -0.03494 1.45466 D24 3.11997 -0.00001 0.00000 0.02217 0.02247 -3.14075 D25 1.17022 -0.00004 0.00000 0.02235 0.02275 1.19298 D26 -1.07719 -0.00002 0.00000 0.01950 0.01930 -1.05789 D27 -2.70019 0.00001 0.00000 -0.03659 -0.03680 -2.73700 D28 -1.25793 0.00000 0.00000 0.02565 0.02658 -1.23135 D29 3.07551 -0.00003 0.00000 0.02583 0.02687 3.10238 D30 0.82809 -0.00001 0.00000 0.02298 0.02342 0.85151 D31 -0.79491 0.00002 0.00000 -0.03311 -0.03269 -0.82760 D32 0.15157 0.00001 0.00000 -0.02325 -0.02340 0.12817 D33 2.85630 0.00000 0.00000 -0.02409 -0.02361 2.83269 D34 -1.82289 0.00004 0.00000 -0.01404 -0.01327 -1.83616 D35 -1.04912 0.00000 0.00000 0.01506 0.01515 -1.03396 D36 -3.13493 0.00000 0.00000 0.01375 0.01395 -3.12098 D37 0.89906 0.00000 0.00000 0.01392 0.01382 0.91288 D38 -1.48393 -0.00003 0.00000 0.03262 0.03281 -1.45112 D39 3.14051 0.00002 0.00000 0.01503 0.01500 -3.12767 D40 1.05470 0.00001 0.00000 0.01373 0.01379 1.06849 D41 -1.19449 0.00002 0.00000 0.01390 0.01366 -1.18083 D42 2.70570 -0.00001 0.00000 0.03260 0.03266 2.73836 D43 1.23441 0.00003 0.00000 0.01160 0.01121 1.24562 D44 -0.85140 0.00003 0.00000 0.01029 0.01000 -0.84140 D45 -3.10059 0.00003 0.00000 0.01046 0.00987 -3.09073 D46 0.79960 0.00000 0.00000 0.02916 0.02887 0.82846 D47 -1.10498 -0.00002 0.00000 -0.08379 -0.08453 -1.18951 D48 1.04823 -0.00003 0.00000 -0.08674 -0.08830 0.95992 D49 3.11648 0.00000 0.00000 -0.08339 -0.08482 3.03165 D50 -1.04894 0.00000 0.00000 0.08888 0.09081 -0.95812 D51 1.10503 -0.00002 0.00000 0.08481 0.08573 1.19076 D52 -3.11737 -0.00002 0.00000 0.08743 0.08945 -3.02792 D53 -2.98398 0.00001 0.00000 0.00112 0.00121 -2.98277 D54 0.16868 0.00000 0.00000 0.00101 0.00137 0.17005 D55 2.26737 0.00005 0.00000 -0.01457 -0.01536 2.25201 D56 1.86887 0.00000 0.00000 0.00538 0.00495 1.87381 D57 -2.78560 0.00000 0.00000 0.00406 0.00378 -2.78182 D58 -0.10302 0.00001 0.00000 0.00407 0.00382 -0.09920 D59 -1.26006 -0.00001 0.00000 0.00524 0.00511 -1.25495 D60 0.36866 -0.00001 0.00000 0.00391 0.00394 0.37260 D61 3.05124 0.00000 0.00000 0.00393 0.00398 3.05522 D62 -2.10797 -0.00001 0.00000 -0.10558 -0.10544 -2.21341 D63 2.98718 -0.00004 0.00000 -0.00885 -0.00860 2.97858 D64 -0.16616 -0.00001 0.00000 -0.00530 -0.00552 -0.17168 D65 -2.26671 -0.00001 0.00000 0.00905 0.00998 -2.25673 D66 -1.87830 -0.00003 0.00000 0.00683 0.00703 -1.87127 D67 0.09604 0.00002 0.00000 0.00817 0.00826 0.10430 D68 2.77612 -0.00001 0.00000 0.00812 0.00834 2.78447 D69 1.24986 0.00001 0.00000 0.01091 0.01056 1.26043 D70 -3.05898 0.00006 0.00000 0.01225 0.01180 -3.04719 D71 -0.37890 0.00003 0.00000 0.01219 0.01188 -0.36702 D72 2.07255 -0.00003 0.00000 0.13343 0.13487 2.20742 D73 0.01395 0.00000 0.00000 -0.02188 -0.02234 -0.00839 D74 -1.81258 -0.00002 0.00000 -0.00937 -0.00871 -1.82128 D75 1.83264 0.00000 0.00000 -0.00904 -0.00834 1.82430 D76 -0.88714 -0.00001 0.00000 -0.01752 -0.01617 -0.90331 D77 1.83084 -0.00001 0.00000 -0.02010 -0.02115 1.80969 D78 0.00431 -0.00002 0.00000 -0.00759 -0.00751 -0.00320 D79 -2.63366 0.00000 0.00000 -0.00727 -0.00714 -2.64080 D80 0.92975 -0.00001 0.00000 -0.01574 -0.01497 0.91477 D81 -1.81150 0.00000 0.00000 -0.01986 -0.02094 -1.83244 D82 2.64515 -0.00001 0.00000 -0.00735 -0.00731 2.63785 D83 0.00718 0.00001 0.00000 -0.00702 -0.00694 0.00025 D84 -2.71259 0.00000 0.00000 -0.01549 -0.01477 -2.72736 D85 0.91491 0.00000 0.00000 -0.03155 -0.03308 0.88183 D86 -0.91162 -0.00001 0.00000 -0.01905 -0.01944 -0.93107 D87 2.73359 0.00001 0.00000 -0.01872 -0.01907 2.71452 D88 0.01382 0.00000 0.00000 -0.02719 -0.02691 -0.01309 D89 3.01446 -0.00006 0.00000 0.02839 0.02854 3.04300 D90 -0.55677 0.00000 0.00000 -0.07951 -0.08033 -0.63711 D91 -1.75475 -0.00005 0.00000 0.01382 0.01406 -1.74069 D92 0.95720 0.00002 0.00000 -0.09408 -0.09481 0.86239 D93 1.71789 -0.00005 0.00000 0.02304 0.02362 1.74151 D94 -1.85335 0.00002 0.00000 -0.08485 -0.08525 -1.93859 D95 -2.96880 0.00000 0.00000 -0.09481 -0.09574 -3.06454 D96 0.54596 0.00001 0.00000 0.07479 0.07594 0.62191 D97 -1.69151 -0.00001 0.00000 -0.05778 -0.05889 -1.75040 D98 1.82326 0.00000 0.00000 0.11182 0.11280 1.93605 D99 1.78580 -0.00001 0.00000 -0.06348 -0.06378 1.72202 D100 -0.98262 0.00000 0.00000 0.10613 0.10791 -0.87471 D101 0.08338 0.00000 0.00000 -0.12771 -0.12964 -0.04626 D102 -0.27430 -0.00007 0.00000 -0.19813 -0.19132 -0.46561 D103 0.06342 0.00000 0.00000 -0.06415 -0.06523 -0.00181 D104 -2.06363 0.00000 0.00000 -0.12380 -0.12601 -2.18964 D105 -2.42131 -0.00007 0.00000 -0.19422 -0.18769 -2.60899 D106 -2.08359 -0.00001 0.00000 -0.06024 -0.06160 -2.14519 D107 2.09860 0.00002 0.00000 -0.12582 -0.12895 1.96964 D108 1.74092 -0.00006 0.00000 -0.19624 -0.19063 1.55029 D109 2.07863 0.00001 0.00000 -0.06226 -0.06454 2.01409 D110 -0.05989 0.00001 0.00000 0.11341 0.11399 0.05410 D111 0.31681 0.00001 0.00000 0.14487 0.14188 0.45870 D112 -0.05827 0.00003 0.00000 0.06679 0.06705 0.00878 D113 2.08625 0.00004 0.00000 0.11278 0.11342 2.19967 D114 2.46295 0.00004 0.00000 0.14424 0.14131 2.60426 D115 2.08787 0.00006 0.00000 0.06616 0.06648 2.15435 D116 -2.07572 0.00002 0.00000 0.10982 0.11105 -1.96467 D117 -1.69902 0.00002 0.00000 0.14128 0.13894 -1.56007 D118 -2.07410 0.00004 0.00000 0.06320 0.06411 -2.00999 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.229692 0.001800 NO RMS Displacement 0.036418 0.001200 NO Predicted change in Energy=-1.468562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696421 -0.689661 0.232708 2 1 0 -1.207943 -1.527728 -0.194418 3 6 0 0.684091 -0.699873 0.230185 4 1 0 1.181894 -1.546573 -0.196175 5 6 0 -1.415833 0.437978 0.591184 6 1 0 -1.011991 1.125284 1.302778 7 6 0 1.422702 0.417906 0.582656 8 1 0 1.035672 1.111022 1.297946 9 8 0 2.783044 0.515092 0.545278 10 8 0 -2.774072 0.552828 0.566125 11 6 0 1.148514 0.945807 -2.103809 12 6 0 -1.147330 0.981635 -2.093248 13 8 0 -0.010084 0.406697 -2.663758 14 8 0 -2.244532 0.788017 -2.537658 15 8 0 2.231202 0.714493 -2.555507 16 6 0 0.714181 1.757532 -0.942495 17 1 0 1.360470 2.516562 -0.562638 18 6 0 -0.673963 1.776143 -0.935719 19 1 0 -1.294656 2.553025 -0.549481 20 6 0 -3.609949 -0.474818 -0.028714 21 1 0 -3.308094 -0.664928 -1.043266 22 1 0 -3.572745 -1.380662 0.562399 23 1 0 -4.606848 -0.068596 -0.010839 24 6 0 3.604078 -0.532440 -0.032031 25 1 0 3.559770 -1.425109 0.578556 26 1 0 3.301576 -0.746512 -1.042815 27 1 0 4.605370 -0.136618 -0.024794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070723 0.000000 3 C 1.380552 2.108417 0.000000 4 H 2.108626 2.389912 1.070743 0.000000 5 C 1.384785 2.127062 2.415514 3.362524 0.000000 6 H 2.130414 3.052617 2.712628 3.768131 1.068571 7 C 2.416578 3.362979 1.385357 2.126909 2.838619 8 H 2.716125 3.771466 2.131446 3.052308 2.638632 9 O 3.695376 4.544033 2.445614 2.713650 4.199837 10 O 2.443682 2.712914 3.693374 4.542935 1.363316 11 C 3.396741 3.913699 2.893351 3.138812 3.754565 12 C 2.899417 3.147401 3.402927 3.926323 2.752060 13 O 3.172156 3.357752 3.175103 3.365270 3.545667 14 O 3.500730 3.453689 4.295533 4.761644 3.255599 15 O 4.279809 4.736034 3.486268 3.432188 4.824831 16 C 3.059355 3.879060 2.723036 3.419482 2.937747 17 H 3.891432 4.805061 3.381052 4.083534 3.655090 18 C 2.728720 3.427860 3.055208 3.877057 2.161594 19 H 3.388911 4.097088 3.886472 4.802585 2.406081 20 C 2.933112 2.627872 4.307721 4.913091 2.455935 21 H 2.906813 2.423965 4.190518 4.653478 2.732852 22 H 2.976478 2.487306 4.323713 4.817630 2.821445 23 H 3.966923 3.703421 5.333914 5.977316 3.286582 24 C 4.311507 4.916555 2.936514 2.631042 5.150692 25 H 4.333088 4.831056 2.986111 2.503848 5.312992 26 H 4.196924 4.654657 2.911002 2.418667 5.130977 27 H 5.336774 5.979847 3.969723 3.706418 6.079843 6 7 8 9 10 6 H 0.000000 7 C 2.635657 0.000000 8 H 2.047718 1.068569 0.000000 9 O 3.917708 1.364321 1.993728 0.000000 10 O 1.993814 4.198975 3.919348 5.557284 0.000000 11 C 4.037924 2.751536 3.407633 3.142430 4.761267 12 C 3.401756 3.752775 4.035149 4.756819 3.146812 13 O 4.153745 3.548549 4.157496 4.255728 4.253602 14 O 4.047451 4.829280 5.057265 5.903856 3.157403 15 O 5.057017 3.254183 4.054087 3.155814 5.901144 16 C 2.901837 2.150043 2.353913 2.835017 3.986873 17 H 3.323252 2.391637 2.354317 2.693896 4.714319 18 C 2.355578 2.923401 2.890414 3.966674 2.857007 19 H 2.355676 3.636550 3.304964 4.688209 2.726543 20 C 3.329052 5.147651 5.084949 6.494594 1.452095 21 H 3.739101 5.118260 5.244385 6.404521 2.087642 22 H 3.658605 5.309402 5.290276 6.632513 2.091955 23 H 4.009231 6.078190 5.911213 7.433738 2.019436 24 C 5.083096 2.457519 3.326637 1.450761 6.497415 25 H 5.284884 2.822017 3.649733 2.090165 6.635506 26 H 5.254740 2.743755 3.750189 2.093457 6.417981 27 H 5.908434 3.287228 4.006119 2.017568 7.435099 11 12 13 14 15 11 C 0.000000 12 C 2.296148 0.000000 13 O 1.395182 1.396197 0.000000 14 O 3.424308 1.199517 2.270257 0.000000 15 O 1.195722 3.420458 2.264911 4.476374 0.000000 16 C 1.481955 2.321954 2.304790 3.498355 2.447670 17 H 2.210748 3.314790 3.277904 4.459217 2.824386 18 C 2.318473 1.481618 2.302659 2.451385 3.491533 19 H 3.311822 2.207756 3.275212 2.823184 4.453764 20 C 5.382115 3.528179 4.547477 3.123126 6.474426 21 H 4.855983 2.912478 3.827694 2.339961 5.905377 22 H 5.900120 4.302970 5.127894 4.009698 6.913525 23 H 6.207554 4.172251 5.328614 3.563585 7.338086 24 C 3.536563 5.396010 4.568384 6.498309 3.131703 25 H 4.316304 5.923491 5.158679 6.949722 4.020615 26 H 2.936891 4.886990 3.863216 5.945473 2.359762 27 H 4.176578 6.214705 5.344318 7.354632 3.572894 16 17 18 19 20 16 C 0.000000 17 H 1.066822 0.000000 18 C 1.388285 2.196891 0.000000 19 H 2.196063 2.655409 1.066764 0.000000 20 C 4.951412 5.825676 3.809133 3.847027 0.000000 21 H 4.696505 5.669954 3.592915 3.827921 1.075441 22 H 5.521839 6.386758 4.540122 4.679729 1.082291 23 H 5.702287 6.526593 4.441401 4.258362 1.076636 24 C 3.797950 3.822530 4.944476 5.812525 7.214258 25 H 4.532127 4.655750 5.519559 6.376791 7.257871 26 H 3.602071 3.827024 4.709583 5.679407 6.990808 27 H 4.423950 4.225875 5.688568 6.505366 8.222279 21 22 23 24 25 21 H 0.000000 22 H 1.777773 0.000000 23 H 1.763032 1.766208 0.000000 24 C 6.987008 7.251181 8.224045 0.000000 25 H 7.097587 7.132672 8.299468 1.082421 0.000000 26 H 6.610174 7.087676 8.004231 1.076578 1.776514 27 H 7.996207 8.293010 9.212480 1.076714 1.765650 26 27 26 H 0.000000 27 H 1.763014 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.687670 1.270496 -0.728204 2 1 0 1.190847 1.155355 -1.666289 3 6 0 -0.692878 1.268306 -0.725947 4 1 0 -1.199061 1.154415 -1.662589 5 6 0 1.418054 1.225460 0.447441 6 1 0 1.021377 1.659655 1.339610 7 6 0 -1.420550 1.217500 0.451816 8 1 0 -1.026332 1.655080 1.343419 9 8 0 -2.779944 1.146029 0.543004 10 8 0 2.777297 1.166046 0.534384 11 6 0 -1.143770 -1.487576 0.031213 12 6 0 1.152319 -1.484362 0.047344 13 8 0 0.009168 -1.827822 -0.676952 14 8 0 2.247240 -1.833714 -0.296082 15 8 0 -2.229004 -1.836151 -0.330054 16 6 0 -0.700730 -0.670865 1.185722 17 1 0 -1.339459 -0.573590 2.034645 18 6 0 0.687534 -0.667516 1.192739 19 1 0 1.315904 -0.567294 2.048946 20 6 0 3.602869 0.958509 -0.642026 21 1 0 3.298321 0.068529 -1.163331 22 1 0 3.557611 1.822565 -1.292189 23 1 0 4.603588 0.839427 -0.263178 24 6 0 -3.611381 0.957791 -0.630873 25 1 0 -3.574987 1.835866 -1.262770 26 1 0 -3.311822 0.080951 -1.178994 27 1 0 -4.608871 0.827477 -0.247017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0408984 0.4925456 0.3880469 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.2519566020 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630434311 A.U. after 12 cycles Convg = 0.7499D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001915269 -0.000317850 0.000544214 2 1 -0.000253277 -0.000027059 -0.000016746 3 6 -0.001275868 -0.000439500 0.000855220 4 1 0.000234423 0.000003344 -0.000229524 5 6 0.001742449 -0.000177521 0.000290968 6 1 0.000251354 0.000500520 -0.000160186 7 6 -0.001576272 -0.000160028 -0.000585960 8 1 -0.000509453 0.000565043 -0.000225758 9 8 0.000985324 -0.000724772 0.000465776 10 8 -0.000969465 -0.000488380 0.000292491 11 6 0.000616753 0.000009499 -0.000593834 12 6 -0.004320070 -0.000290347 -0.002589270 13 8 -0.001038739 0.001728736 0.001783390 14 8 0.008833644 0.000985088 0.003292439 15 8 -0.002434238 0.000277745 0.000940245 16 6 0.000326300 -0.001857605 -0.000960274 17 1 0.000033402 0.000038953 -0.000218496 18 6 -0.002612397 -0.000456063 -0.001889676 19 1 -0.000095247 -0.000020912 0.000242858 20 6 0.001041074 0.000488674 -0.000402487 21 1 -0.001506356 -0.000236221 -0.000343022 22 1 0.000542750 0.000241350 0.000255967 23 1 0.000056575 0.000009207 -0.000288123 24 6 -0.000429261 -0.000471520 -0.000644867 25 1 -0.000504972 0.000198481 0.000254569 26 1 0.000965384 0.000678039 0.000282091 27 1 -0.000019086 -0.000056901 -0.000352006 ------------------------------------------------------------------- Cartesian Forces: Max 0.008833644 RMS 0.001445811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007443190 RMS 0.000709516 Search for a saddle point. Step number 64 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 48 50 60 61 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06106 -0.00112 0.00085 0.00118 0.00254 Eigenvalues --- 0.00279 0.00702 0.00924 0.01286 0.01504 Eigenvalues --- 0.01696 0.01832 0.01940 0.02063 0.02074 Eigenvalues --- 0.02553 0.02856 0.03150 0.03303 0.03753 Eigenvalues --- 0.03827 0.04210 0.04513 0.04629 0.04787 Eigenvalues --- 0.04846 0.05008 0.05206 0.05317 0.05583 Eigenvalues --- 0.05965 0.06058 0.07225 0.08370 0.08928 Eigenvalues --- 0.09530 0.10768 0.10964 0.11283 0.11754 Eigenvalues --- 0.12250 0.12724 0.14365 0.14612 0.14837 Eigenvalues --- 0.15427 0.16344 0.16722 0.17873 0.18102 Eigenvalues --- 0.21120 0.24312 0.27422 0.31715 0.33237 Eigenvalues --- 0.34128 0.34665 0.36412 0.36519 0.39052 Eigenvalues --- 0.40041 0.40071 0.40182 0.40376 0.40576 Eigenvalues --- 0.40664 0.40781 0.40962 0.41189 0.41651 Eigenvalues --- 0.45329 0.50599 0.54521 0.69248 0.79594 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.53367 0.52421 0.16602 -0.16283 -0.14418 D33 D11 D8 D82 R26 1 0.14354 -0.13741 0.13639 0.13193 0.12122 RFO step: Lambda0=6.814352565D-06 Lambda=-1.19186435D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.03915988 RMS(Int)= 0.00183897 Iteration 2 RMS(Cart)= 0.00223584 RMS(Int)= 0.00080765 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00080765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02337 0.00015 0.00000 0.00063 0.00063 2.02400 R2 2.60886 -0.00212 0.00000 -0.00353 -0.00270 2.60617 R3 2.61687 0.00008 0.00000 -0.00379 -0.00340 2.61346 R4 2.02341 0.00020 0.00000 0.00067 0.00067 2.02408 R5 2.61795 -0.00055 0.00000 0.00249 0.00296 2.62090 R6 2.01931 0.00031 0.00000 0.00050 0.00050 2.01981 R7 2.57629 0.00061 0.00000 0.00561 0.00613 2.58243 R8 4.08482 0.00016 0.00000 0.03188 0.03125 4.11607 R9 2.01930 0.00040 0.00000 0.00159 0.00159 2.02089 R10 2.57819 0.00073 0.00000 0.00585 0.00646 2.58466 R11 4.06299 0.00015 0.00000 -0.03277 -0.03301 4.02998 R12 2.74154 -0.00005 0.00000 -0.00039 0.00088 2.74242 R13 2.74406 -0.00002 0.00000 -0.00185 -0.00117 2.74290 R14 2.63651 -0.00152 0.00000 -0.01643 -0.01633 2.62018 R15 2.25959 -0.00199 0.00000 -0.00213 0.00049 2.26008 R16 2.80049 -0.00158 0.00000 -0.00172 -0.00094 2.79955 R17 5.54992 -0.00005 0.00000 0.01225 0.01049 5.56041 R18 2.63843 -0.00237 0.00000 -0.00365 -0.00348 2.63495 R19 2.26676 -0.00744 0.00000 -0.01410 -0.01405 2.25271 R20 2.79985 -0.00206 0.00000 -0.01496 -0.01471 2.78514 R21 5.50379 -0.00060 0.00000 0.03457 0.03453 5.53832 R22 4.42189 0.00108 0.00000 0.05463 0.05575 4.47764 R23 4.45930 0.00035 0.00000 -0.04937 -0.04720 4.41210 R24 2.01600 -0.00003 0.00000 0.00069 0.00069 2.01669 R25 2.62348 -0.00047 0.00000 -0.00114 -0.00213 2.62135 R26 6.80693 -0.00047 0.00000 -0.08417 -0.08650 6.72043 R27 2.01589 0.00013 0.00000 -0.00094 -0.00094 2.01495 R28 6.78963 -0.00133 0.00000 0.13989 0.13871 6.92834 R29 2.03229 -0.00007 0.00000 0.00178 0.00268 2.03497 R30 2.04523 -0.00004 0.00000 0.00070 0.00070 2.04593 R31 2.03455 -0.00005 0.00000 0.00029 0.00029 2.03484 R32 2.04548 0.00000 0.00000 0.00040 0.00040 2.04588 R33 2.03444 -0.00056 0.00000 -0.00170 -0.00111 2.03332 R34 2.03469 -0.00004 0.00000 0.00024 0.00024 2.03493 A1 2.06145 0.00025 0.00000 0.00657 0.00627 2.06772 A2 2.08569 -0.00015 0.00000 -0.00159 -0.00178 2.08391 A3 2.12468 -0.00012 0.00000 -0.00531 -0.00494 2.11974 A4 2.06176 0.00042 0.00000 0.00574 0.00536 2.06712 A5 2.12552 -0.00051 0.00000 -0.00462 -0.00426 2.12125 A6 2.08457 0.00006 0.00000 -0.00261 -0.00277 2.08180 A7 2.09418 0.00014 0.00000 0.01208 0.01206 2.10624 A8 2.19127 -0.00044 0.00000 -0.00526 -0.00495 2.18632 A9 1.71424 0.00100 0.00000 0.01939 0.01855 1.73279 A10 1.91195 0.00033 0.00000 -0.00146 -0.00149 1.91046 A11 1.51327 -0.00036 0.00000 -0.01743 -0.01734 1.49594 A12 1.85125 -0.00076 0.00000 -0.01577 -0.01584 1.83541 A13 2.09504 0.00013 0.00000 -0.00062 -0.00069 2.09435 A14 2.19211 -0.00064 0.00000 -0.00310 -0.00287 2.18925 A15 1.71788 0.00106 0.00000 0.00631 0.00544 1.72331 A16 1.91057 0.00043 0.00000 0.00047 0.00077 1.91133 A17 1.52211 -0.00061 0.00000 0.00142 0.00157 1.52368 A18 1.83875 -0.00033 0.00000 -0.00048 -0.00078 1.83797 A19 2.12204 -0.00015 0.00000 -0.00168 -0.00108 2.12096 A20 2.11929 -0.00010 0.00000 0.00468 0.00440 2.12369 A21 2.12417 0.00019 0.00000 0.00239 0.00338 2.12755 A22 1.85748 -0.00042 0.00000 -0.00024 -0.00056 1.85693 A23 2.13073 -0.00004 0.00000 0.08746 0.08679 2.21752 A24 2.30146 0.00023 0.00000 -0.00217 -0.00285 2.29861 A25 2.12610 0.00005 0.00000 -0.00694 -0.00730 2.11880 A26 1.85440 0.00016 0.00000 -0.00074 -0.00045 1.85395 A27 2.11625 -0.00056 0.00000 -0.08736 -0.08759 2.02866 A28 2.30265 -0.00021 0.00000 0.00757 0.00756 2.31021 A29 1.93189 0.00057 0.00000 0.00255 0.00238 1.93427 A30 1.68909 0.00011 0.00000 0.02319 0.02194 1.71103 A31 1.56189 0.00009 0.00000 -0.01251 -0.01157 1.55031 A32 1.91176 -0.00017 0.00000 0.00281 0.00238 1.91414 A33 0.86309 0.00009 0.00000 0.01582 0.01625 0.87934 A34 2.08424 -0.00011 0.00000 -0.00348 -0.00377 2.08048 A35 1.87992 -0.00002 0.00000 -0.00292 -0.00251 1.87740 A36 2.20740 0.00011 0.00000 0.00107 0.00114 2.20854 A37 1.64022 0.00005 0.00000 -0.05901 -0.05901 1.58120 A38 2.38574 -0.00016 0.00000 0.05890 0.05883 2.44457 A39 1.68127 0.00040 0.00000 -0.02770 -0.02841 1.65286 A40 1.91593 -0.00072 0.00000 -0.00981 -0.01044 1.90548 A41 1.56619 0.00019 0.00000 0.01129 0.01189 1.57808 A42 0.86180 0.00039 0.00000 -0.00828 -0.00785 0.85395 A43 1.88437 -0.00027 0.00000 0.00048 0.00023 1.88459 A44 2.08002 -0.00005 0.00000 0.01188 0.01198 2.09199 A45 2.20597 0.00039 0.00000 -0.00017 -0.00006 2.20591 A46 2.38011 -0.00058 0.00000 -0.05276 -0.05286 2.32726 A47 1.64993 0.00015 0.00000 0.05101 0.05093 1.70086 A48 1.92835 0.00016 0.00000 0.01898 0.01917 1.94752 A49 1.92709 -0.00022 0.00000 -0.00331 -0.00351 1.92357 A50 1.83297 -0.00009 0.00000 -0.00519 -0.00508 1.82789 A51 1.93654 0.00020 0.00000 -0.00336 -0.00357 1.93297 A52 1.92011 -0.00029 0.00000 -0.00812 -0.00802 1.91209 A53 1.91618 0.00022 0.00000 0.00086 0.00084 1.91702 A54 2.03577 -0.00031 0.00000 -0.05928 -0.05976 1.97601 A55 0.74368 -0.00174 0.00000 -0.02707 -0.02657 0.71712 A56 2.23991 -0.00121 0.00000 -0.08665 -0.08640 2.15351 A57 1.62827 -0.00003 0.00000 -0.04007 -0.04013 1.58814 A58 1.92606 -0.00020 0.00000 -0.00343 -0.00242 1.92364 A59 1.93711 -0.00004 0.00000 -0.00320 -0.00461 1.93250 A60 1.83193 0.00010 0.00000 0.00114 0.00104 1.83297 A61 1.93278 0.00030 0.00000 0.00604 0.00568 1.93846 A62 1.91500 0.00020 0.00000 0.00312 0.00300 1.91800 A63 1.91847 -0.00038 0.00000 -0.00397 -0.00296 1.91551 A64 2.01595 -0.00005 0.00000 0.02669 0.02631 2.04226 A65 0.74015 -0.00059 0.00000 0.01179 0.01291 0.75306 A66 2.22207 -0.00028 0.00000 0.07300 0.07110 2.29318 A67 1.60826 0.00021 0.00000 0.01297 0.01419 1.62245 D1 -0.00302 0.00003 0.00000 -0.00838 -0.00824 -0.01126 D2 2.97634 -0.00017 0.00000 -0.01918 -0.01992 2.95642 D3 -2.98231 0.00018 0.00000 -0.00595 -0.00499 -2.98730 D4 -0.00294 -0.00002 0.00000 -0.01675 -0.01667 -0.01961 D5 2.77413 -0.00005 0.00000 -0.00171 -0.00152 2.77261 D6 0.11217 -0.00024 0.00000 -0.01579 -0.01655 0.09561 D7 -1.92198 0.00013 0.00000 -0.00891 -0.00896 -1.93094 D8 -0.53197 -0.00017 0.00000 -0.00344 -0.00407 -0.53604 D9 3.08926 -0.00035 0.00000 -0.01753 -0.01911 3.07015 D10 1.05511 0.00001 0.00000 -0.01064 -0.01152 1.04359 D11 0.53821 0.00011 0.00000 0.00176 0.00243 0.54063 D12 -3.08251 0.00002 0.00000 -0.00671 -0.00466 -3.08717 D13 -1.06143 0.00018 0.00000 -0.00347 -0.00245 -1.06388 D14 -2.76767 -0.00005 0.00000 -0.00842 -0.00862 -2.77629 D15 -0.10521 -0.00014 0.00000 -0.01690 -0.01570 -0.12091 D16 1.91588 0.00002 0.00000 -0.01365 -0.01350 1.90238 D17 -0.15031 -0.00060 0.00000 0.03792 0.03809 -0.11222 D18 -2.85390 -0.00075 0.00000 0.02173 0.02113 -2.83277 D19 1.81970 -0.00018 0.00000 0.04718 0.04635 1.86605 D20 1.05090 -0.00019 0.00000 0.05150 0.05152 1.10243 D21 -0.89855 0.00012 0.00000 0.06549 0.06565 -0.83290 D22 3.13377 -0.00019 0.00000 0.06330 0.06330 -3.08612 D23 1.45466 -0.00019 0.00000 0.00485 0.00515 1.45981 D24 -3.14075 -0.00008 0.00000 0.06170 0.06154 -3.07921 D25 1.19298 0.00023 0.00000 0.07569 0.07567 1.26865 D26 -1.05789 -0.00008 0.00000 0.07350 0.07332 -0.98457 D27 -2.73700 -0.00008 0.00000 0.01505 0.01517 -2.72183 D28 -1.23135 0.00014 0.00000 0.05458 0.05483 -1.17652 D29 3.10238 0.00044 0.00000 0.06857 0.06896 -3.11185 D30 0.85151 0.00013 0.00000 0.06638 0.06661 0.91812 D31 -0.82760 0.00013 0.00000 0.00793 0.00846 -0.81913 D32 0.12817 0.00077 0.00000 0.03183 0.03124 0.15941 D33 2.83269 0.00065 0.00000 0.02396 0.02456 2.85725 D34 -1.83616 -0.00001 0.00000 0.02549 0.02622 -1.80994 D35 -1.03396 0.00011 0.00000 0.05781 0.05756 -0.97640 D36 -3.12098 0.00020 0.00000 0.06163 0.06175 -3.05923 D37 0.91288 0.00009 0.00000 0.06530 0.06502 0.97790 D38 -1.45112 0.00019 0.00000 -0.00695 -0.00685 -1.45796 D39 -3.12767 0.00003 0.00000 0.05805 0.05785 -3.06982 D40 1.06849 0.00012 0.00000 0.06188 0.06205 1.13054 D41 -1.18083 0.00001 0.00000 0.06555 0.06532 -1.11551 D42 2.73836 0.00011 0.00000 -0.00670 -0.00655 2.73181 D43 1.24562 -0.00023 0.00000 0.05720 0.05666 1.30228 D44 -0.84140 -0.00014 0.00000 0.06102 0.06086 -0.78055 D45 -3.09073 -0.00025 0.00000 0.06469 0.06413 -3.02660 D46 0.82846 -0.00015 0.00000 -0.00756 -0.00774 0.82072 D47 -1.18951 0.00000 0.00000 0.00344 0.00249 -1.18703 D48 0.95992 0.00021 0.00000 0.00653 0.00484 0.96477 D49 3.03165 -0.00020 0.00000 0.00083 -0.00042 3.03123 D50 -0.95812 -0.00007 0.00000 -0.04996 -0.04966 -1.00779 D51 1.19076 0.00014 0.00000 -0.04345 -0.04336 1.14740 D52 -3.02792 0.00024 0.00000 -0.04705 -0.04699 -3.07490 D53 -2.98277 -0.00016 0.00000 -0.00190 -0.00297 -2.98575 D54 0.17005 -0.00006 0.00000 -0.00049 -0.00100 0.16905 D55 2.25201 -0.00012 0.00000 0.00132 0.00107 2.25308 D56 1.87381 -0.00010 0.00000 0.02191 0.02131 1.89512 D57 -2.78182 0.00004 0.00000 0.02016 0.01979 -2.76203 D58 -0.09920 0.00004 0.00000 0.01041 0.01059 -0.08861 D59 -1.25495 0.00001 0.00000 0.02346 0.02350 -1.23145 D60 0.37260 0.00016 0.00000 0.02172 0.02198 0.39458 D61 3.05522 0.00016 0.00000 0.01197 0.01278 3.06800 D62 -2.21341 0.00010 0.00000 0.07529 0.07505 -2.13836 D63 2.97858 0.00043 0.00000 0.00192 0.00276 2.98133 D64 -0.17168 0.00005 0.00000 -0.00918 -0.00871 -0.18039 D65 -2.25673 -0.00001 0.00000 -0.02180 -0.02225 -2.27899 D66 -1.87127 0.00056 0.00000 0.03672 0.03711 -1.83417 D67 0.10430 -0.00012 0.00000 0.01513 0.01478 0.11908 D68 2.78447 0.00013 0.00000 0.03766 0.03808 2.82254 D69 1.26043 0.00013 0.00000 0.02393 0.02374 1.28417 D70 -3.04719 -0.00055 0.00000 0.00234 0.00142 -3.04577 D71 -0.36702 -0.00031 0.00000 0.02488 0.02472 -0.34230 D72 2.20742 0.00048 0.00000 0.03120 0.02958 2.23700 D73 -0.00839 0.00007 0.00000 -0.07779 -0.07723 -0.08562 D74 -1.82128 0.00003 0.00000 -0.04217 -0.04068 -1.86196 D75 1.82430 -0.00007 0.00000 -0.07089 -0.07001 1.75429 D76 -0.90331 0.00002 0.00000 -0.07508 -0.07379 -0.97710 D77 1.80969 0.00012 0.00000 -0.05145 -0.05228 1.75741 D78 -0.00320 0.00008 0.00000 -0.01584 -0.01573 -0.01893 D79 -2.64080 -0.00002 0.00000 -0.04456 -0.04506 -2.68586 D80 0.91477 0.00007 0.00000 -0.04875 -0.04885 0.86593 D81 -1.83244 0.00004 0.00000 -0.06374 -0.06413 -1.89657 D82 2.63785 0.00000 0.00000 -0.02812 -0.02758 2.61027 D83 0.00025 -0.00010 0.00000 -0.05684 -0.05691 -0.05666 D84 -2.72736 -0.00001 0.00000 -0.06103 -0.06069 -2.78805 D85 0.88183 0.00009 0.00000 -0.07453 -0.07549 0.80634 D86 -0.93107 0.00005 0.00000 -0.03892 -0.03893 -0.97000 D87 2.71452 -0.00005 0.00000 -0.06764 -0.06826 2.64625 D88 -0.01309 0.00004 0.00000 -0.07183 -0.07205 -0.08514 D89 3.04300 -0.00012 0.00000 -0.10268 -0.10144 2.94156 D90 -0.63711 -0.00014 0.00000 0.01768 0.01670 -0.62040 D91 -1.74069 -0.00004 0.00000 -0.06624 -0.06535 -1.80604 D92 0.86239 -0.00006 0.00000 0.05412 0.05279 0.91518 D93 1.74151 -0.00010 0.00000 -0.05957 -0.05768 1.68383 D94 -1.93859 -0.00013 0.00000 0.06079 0.06046 -1.87814 D95 -3.06454 0.00064 0.00000 -0.07066 -0.07089 -3.13544 D96 0.62191 0.00036 0.00000 -0.00244 -0.00210 0.61981 D97 -1.75040 0.00049 0.00000 -0.03841 -0.03951 -1.78991 D98 1.93605 0.00021 0.00000 0.02980 0.02929 1.96534 D99 1.72202 0.00046 0.00000 -0.04026 -0.04064 1.68139 D100 -0.87471 0.00019 0.00000 0.02796 0.02816 -0.84655 D101 -0.04626 -0.00038 0.00000 0.00007 0.00004 -0.04621 D102 -0.46561 0.00142 0.00000 0.00834 0.00834 -0.45727 D103 -0.00181 -0.00023 0.00000 0.01565 0.01497 0.01315 D104 -2.18964 -0.00034 0.00000 -0.00661 -0.00642 -2.19606 D105 -2.60899 0.00146 0.00000 0.00167 0.00188 -2.60712 D106 -2.14519 -0.00019 0.00000 0.00897 0.00850 -2.13669 D107 1.96964 -0.00056 0.00000 0.00002 0.00021 1.96985 D108 1.55029 0.00124 0.00000 0.00830 0.00851 1.55879 D109 2.01409 -0.00041 0.00000 0.01560 0.01513 2.02922 D110 0.05410 -0.00001 0.00000 -0.04813 -0.04719 0.00692 D111 0.45870 -0.00049 0.00000 -0.07547 -0.07897 0.37973 D112 0.00878 -0.00009 0.00000 -0.01127 -0.01022 -0.00143 D113 2.19967 -0.00008 0.00000 -0.05051 -0.04954 2.15013 D114 2.60426 -0.00056 0.00000 -0.07785 -0.08132 2.52294 D115 2.15435 -0.00016 0.00000 -0.01366 -0.01257 2.14178 D116 -1.96467 0.00012 0.00000 -0.04527 -0.04402 -2.00869 D117 -1.56007 -0.00036 0.00000 -0.07261 -0.07580 -1.63587 D118 -2.00999 0.00004 0.00000 -0.00841 -0.00705 -2.01704 Item Value Threshold Converged? Maximum Force 0.007443 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.228273 0.001800 NO RMS Displacement 0.039234 0.001200 NO Predicted change in Energy=-5.168466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687204 -0.699700 0.232262 2 1 0 -1.196843 -1.536435 -0.200526 3 6 0 0.691863 -0.704152 0.244004 4 1 0 1.202744 -1.549260 -0.170780 5 6 0 -1.408200 0.427301 0.582522 6 1 0 -1.022399 1.120810 1.298493 7 6 0 1.418110 0.427118 0.585102 8 1 0 1.017291 1.128704 1.285645 9 8 0 2.781844 0.529835 0.565146 10 8 0 -2.768477 0.543843 0.522925 11 6 0 1.100893 0.886551 -2.119353 12 6 0 -1.182267 1.046547 -2.064778 13 8 0 -0.088275 0.409622 -2.649363 14 8 0 -2.286199 0.900609 -2.490332 15 8 0 2.162822 0.593697 -2.585096 16 6 0 0.732747 1.729630 -0.958146 17 1 0 1.421406 2.467344 -0.611145 18 6 0 -0.651600 1.809728 -0.921044 19 1 0 -1.228385 2.599575 -0.496327 20 6 0 -3.597820 -0.495660 -0.058809 21 1 0 -3.322392 -0.696950 -1.080203 22 1 0 -3.541676 -1.396973 0.538385 23 1 0 -4.597940 -0.097893 -0.026907 24 6 0 3.612638 -0.509704 -0.013813 25 1 0 3.560113 -1.408678 0.587167 26 1 0 3.322178 -0.706924 -1.030911 27 1 0 4.613132 -0.112079 0.008336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071056 0.000000 3 C 1.379125 2.111282 0.000000 4 H 2.110948 2.399806 1.071099 0.000000 5 C 1.382985 2.124640 2.409367 3.360251 0.000000 6 H 2.136226 3.055886 2.716824 3.773500 1.068837 7 C 2.413828 3.363143 1.386923 2.126926 2.826312 8 H 2.712560 3.770154 2.133139 3.054023 2.620946 9 O 3.695520 4.548151 2.448239 2.712523 4.191335 10 O 2.441840 2.705729 3.689071 4.542346 1.366561 11 C 3.353144 3.851278 2.878038 3.120975 3.715721 12 C 2.927603 3.185505 3.450767 4.001716 2.728133 13 O 3.145326 3.318563 3.196980 3.412817 3.491073 14 O 3.539815 3.516972 4.349795 4.853340 3.230686 15 O 4.211061 4.637994 3.442665 3.367928 4.776368 16 C 3.055320 3.868396 2.714799 3.404698 2.941662 17 H 3.897145 4.801466 3.364803 4.046584 3.686907 18 C 2.761994 3.466012 3.079257 3.909513 2.178132 19 H 3.421832 4.146694 3.892308 4.819668 2.432082 20 C 2.932241 2.620684 4.305409 4.916098 2.461218 21 H 2.943940 2.448780 4.227035 4.693649 2.773576 22 H 2.954303 2.462454 4.299944 4.799544 2.807426 23 H 3.965248 3.696892 5.331319 5.981229 3.289631 24 C 4.311067 4.921396 2.938572 2.629240 5.142218 25 H 4.320685 4.823424 2.973378 2.480209 5.296695 26 H 4.203666 4.668959 2.923007 2.437490 5.125047 27 H 5.337509 5.985668 3.972711 3.705174 6.072648 6 7 8 9 10 6 H 0.000000 7 C 2.635568 0.000000 8 H 2.039745 1.069411 0.000000 9 O 3.919096 1.367742 1.997851 0.000000 10 O 1.995793 4.188676 3.905873 5.550500 0.000000 11 C 4.030499 2.761482 3.414622 3.187379 4.697990 12 C 3.367888 3.763977 4.008758 4.785152 3.076521 13 O 4.118731 3.568090 4.150138 4.311045 4.155106 14 O 4.000110 4.837809 5.022258 5.929459 3.072392 15 O 5.050322 3.260751 4.071991 3.211121 5.829236 16 C 2.922947 2.132575 2.340230 2.821122 3.982240 17 H 3.381132 2.365066 2.356497 2.643557 4.747746 18 C 2.353390 2.909258 2.849292 3.954165 2.858090 19 H 2.334643 3.590682 3.222103 4.635999 2.763475 20 C 3.329870 5.140593 5.073988 6.491615 1.451478 21 H 3.775237 5.148702 5.269070 6.440021 2.101525 22 H 3.641944 5.284787 5.265132 6.610613 2.089220 23 H 4.003301 6.069848 5.895604 7.430059 2.015210 24 C 5.085695 2.460139 3.332986 1.451225 6.489737 25 H 5.282397 2.821051 3.659525 2.089024 6.623256 26 H 5.257574 2.742812 3.748128 2.090199 6.408971 27 H 5.911322 3.291132 4.012621 2.018838 7.428539 11 12 13 14 15 11 C 0.000000 12 C 2.289410 0.000000 13 O 1.386539 1.394357 0.000000 14 O 3.407376 1.192082 2.257704 0.000000 15 O 1.195983 3.415469 2.259525 4.460601 0.000000 16 C 1.481457 2.314847 2.297110 3.485528 2.445900 17 H 2.208241 3.303154 3.266143 4.442109 2.820769 18 C 2.315045 1.473833 2.294498 2.441532 3.488377 19 H 3.315750 2.207728 3.275868 2.825157 4.459461 20 C 5.313591 3.498172 4.455043 3.095517 6.383872 21 H 4.811730 2.930751 3.761153 2.369463 5.832499 22 H 5.816484 4.279492 5.035027 4.003528 6.801485 23 H 6.150135 4.138778 5.241367 3.522729 7.261580 24 C 3.562540 5.442379 4.635519 6.551214 3.151342 25 H 4.317533 5.962476 5.205005 6.998798 4.003146 26 H 2.942444 4.943033 3.936655 6.013981 2.334783 27 H 4.226127 6.263136 5.425750 7.407405 3.637035 16 17 18 19 20 16 C 0.000000 17 H 1.067185 0.000000 18 C 1.387158 2.196781 0.000000 19 H 2.194566 2.655572 1.066266 0.000000 20 C 4.951215 5.854664 3.839072 3.922514 0.000000 21 H 4.727297 5.721572 3.666319 3.948779 1.076859 22 H 5.503266 6.394258 4.556907 4.732265 1.082662 23 H 5.711678 6.569193 4.473489 4.341727 1.076790 24 C 3.768310 3.744479 4.938275 5.773728 7.210611 25 H 4.497886 4.586237 5.511022 6.337963 7.244784 26 H 3.556296 3.723589 4.704946 5.650339 6.991136 27 H 4.402655 4.150216 5.681064 6.459959 8.220180 21 22 23 24 25 21 H 0.000000 22 H 1.777060 0.000000 23 H 1.759354 1.767160 0.000000 24 C 7.019037 7.230240 8.220909 0.000000 25 H 7.117271 7.101966 8.285474 1.082631 0.000000 26 H 6.644760 7.074697 8.006698 1.075988 1.779676 27 H 8.031159 8.272411 9.211150 1.076840 1.767785 26 27 26 H 0.000000 27 H 1.760805 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.640347 1.287806 -0.734883 2 1 0 1.140505 1.180067 -1.675838 3 6 0 -0.738570 1.271254 -0.717571 4 1 0 -1.259061 1.161758 -1.647276 5 6 0 1.377284 1.244209 0.434592 6 1 0 0.993806 1.669662 1.337004 7 6 0 -1.448214 1.187043 0.471071 8 1 0 -1.044917 1.611836 1.365800 9 8 0 -2.809260 1.104199 0.577887 10 8 0 2.740302 1.176888 0.506274 11 6 0 -1.080481 -1.503098 -0.032613 12 6 0 1.204207 -1.458707 0.107489 13 8 0 0.107392 -1.811513 -0.677850 14 8 0 2.311590 -1.784705 -0.189978 15 8 0 -2.140494 -1.862005 -0.454434 16 6 0 -0.714261 -0.695209 1.153943 17 1 0 -1.393955 -0.637725 1.974672 18 6 0 0.670626 -0.658711 1.224395 19 1 0 1.255790 -0.519493 2.104806 20 6 0 3.558488 1.005815 -0.680358 21 1 0 3.295083 0.110395 -1.217449 22 1 0 3.475873 1.875245 -1.320218 23 1 0 4.565427 0.920063 -0.308609 24 6 0 -3.650751 0.900703 -0.586818 25 1 0 -3.624744 1.775178 -1.224554 26 1 0 -3.348428 0.019861 -1.125768 27 1 0 -4.643672 0.763620 -0.193245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0456739 0.4934739 0.3899313 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1073.7861670508 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630414606 A.U. after 14 cycles Convg = 0.8511D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567726 0.000787042 0.000330361 2 1 0.000317779 0.000049017 0.000187812 3 6 0.000768543 0.000625145 -0.000064508 4 1 -0.000207087 0.000020000 -0.000025006 5 6 -0.003367486 0.001104828 -0.000460753 6 1 0.000466428 -0.000678846 -0.000095577 7 6 0.000277149 -0.000623966 -0.000579927 8 1 0.000347052 -0.000191580 -0.000126473 9 8 -0.000601206 0.000003064 0.000901000 10 8 0.001285637 -0.000919206 -0.000090673 11 6 0.002889759 -0.000198470 -0.000688517 12 6 0.001390712 -0.000939743 0.001427771 13 8 0.000782693 -0.000807027 -0.001838632 14 8 -0.004245303 0.000385381 -0.001371684 15 8 -0.001474060 0.000392362 0.000558500 16 6 0.002205840 0.000475544 0.001234336 17 1 -0.000148700 0.000013124 0.000104863 18 6 -0.000830469 -0.000249483 0.000279854 19 1 -0.000381154 -0.000037580 -0.000350337 20 6 -0.000212096 -0.000115435 0.000232168 21 1 0.000475451 0.001016971 0.000823384 22 1 0.000025330 0.000224490 0.000010447 23 1 -0.000070328 -0.000291150 -0.000044797 24 6 -0.000965907 -0.000006642 -0.000402366 25 1 0.000013339 0.000114553 -0.000333709 26 1 0.000630816 0.000006185 0.000079422 27 1 0.000059539 -0.000158576 0.000303040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245303 RMS 0.000949829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003503568 RMS 0.000450055 Search for a saddle point. Step number 65 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06105 -0.00060 0.00070 0.00173 0.00262 Eigenvalues --- 0.00283 0.00697 0.00919 0.01286 0.01512 Eigenvalues --- 0.01689 0.01832 0.01948 0.02049 0.02078 Eigenvalues --- 0.02539 0.02865 0.03122 0.03309 0.03751 Eigenvalues --- 0.03818 0.04204 0.04514 0.04623 0.04795 Eigenvalues --- 0.04830 0.04985 0.05213 0.05307 0.05566 Eigenvalues --- 0.05967 0.06050 0.07224 0.08387 0.08902 Eigenvalues --- 0.09530 0.10698 0.10983 0.11307 0.11795 Eigenvalues --- 0.12226 0.12743 0.14357 0.14608 0.14771 Eigenvalues --- 0.15402 0.16297 0.16665 0.17806 0.18087 Eigenvalues --- 0.21076 0.24254 0.27419 0.31726 0.33222 Eigenvalues --- 0.34149 0.34629 0.36395 0.36559 0.39057 Eigenvalues --- 0.40041 0.40071 0.40182 0.40376 0.40575 Eigenvalues --- 0.40664 0.40781 0.40961 0.41187 0.41659 Eigenvalues --- 0.45333 0.50606 0.54519 0.69227 0.79534 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.53402 0.52444 0.16710 -0.16229 -0.14380 D33 D8 D11 D82 R26 1 0.14351 0.13712 -0.13632 0.13246 0.12047 RFO step: Lambda0=3.929795358D-07 Lambda=-7.94675679D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03895990 RMS(Int)= 0.00765472 Iteration 2 RMS(Cart)= 0.00514339 RMS(Int)= 0.00321956 Iteration 3 RMS(Cart)= 0.00010470 RMS(Int)= 0.00321814 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00321814 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00321814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02400 -0.00027 0.00000 -0.00042 -0.00042 2.02358 R2 2.60617 0.00045 0.00000 0.00243 0.00262 2.60878 R3 2.61346 0.00021 0.00000 0.00210 0.00304 2.61650 R4 2.02408 -0.00010 0.00000 -0.00040 -0.00040 2.02368 R5 2.62090 -0.00089 0.00000 -0.00590 -0.00667 2.61424 R6 2.01981 -0.00034 0.00000 -0.00152 -0.00152 2.01829 R7 2.58243 -0.00118 0.00000 -0.01466 -0.01467 2.56776 R8 4.11607 -0.00032 0.00000 0.04593 0.04711 4.16318 R9 2.02089 -0.00034 0.00000 -0.00093 -0.00093 2.01997 R10 2.58466 -0.00077 0.00000 -0.00112 0.00026 2.58491 R11 4.02998 -0.00002 0.00000 -0.01318 -0.01093 4.01905 R12 2.74242 0.00013 0.00000 0.00151 0.00538 2.74780 R13 2.74290 -0.00052 0.00000 -0.00212 -0.00195 2.74094 R14 2.62018 0.00150 0.00000 0.00709 0.00763 2.62781 R15 2.26008 -0.00132 0.00000 -0.00251 0.00758 2.26766 R16 2.79955 0.00092 0.00000 0.01158 0.01481 2.81436 R17 5.56041 -0.00038 0.00000 -0.02734 -0.03169 5.52872 R18 2.63495 0.00214 0.00000 0.01160 0.01315 2.64810 R19 2.25271 0.00350 0.00000 0.01432 0.01437 2.26708 R20 2.78514 0.00113 0.00000 0.00232 0.00270 2.78784 R21 5.53832 0.00028 0.00000 -0.04469 -0.04462 5.49370 R22 4.47764 -0.00017 0.00000 -0.00942 -0.00878 4.46886 R23 4.41210 0.00032 0.00000 -0.10451 -0.09977 4.31233 R24 2.01669 -0.00005 0.00000 0.00047 0.00047 2.01716 R25 2.62135 0.00211 0.00000 0.00238 0.00087 2.62222 R26 6.72043 -0.00011 0.00000 -0.09690 -0.10599 6.61444 R27 2.01495 0.00004 0.00000 0.00054 0.00054 2.01549 R28 6.92834 -0.00008 0.00000 -0.02467 -0.02507 6.90327 R29 2.03497 -0.00026 0.00000 -0.00350 -0.00301 2.03196 R30 2.04593 -0.00018 0.00000 -0.00139 -0.00139 2.04455 R31 2.03484 -0.00004 0.00000 -0.00090 -0.00090 2.03394 R32 2.04588 -0.00028 0.00000 -0.00022 -0.00022 2.04565 R33 2.03332 -0.00026 0.00000 -0.00170 -0.00264 2.03069 R34 2.03493 0.00000 0.00000 0.00047 0.00047 2.03540 A1 2.06772 -0.00059 0.00000 -0.00989 -0.01046 2.05726 A2 2.08391 -0.00017 0.00000 -0.00573 -0.00643 2.07749 A3 2.11974 0.00079 0.00000 0.01693 0.01803 2.13777 A4 2.06712 -0.00024 0.00000 -0.00277 -0.00277 2.06435 A5 2.12125 0.00018 0.00000 0.00029 -0.00040 2.12085 A6 2.08180 0.00010 0.00000 0.00361 0.00413 2.08593 A7 2.10624 -0.00058 0.00000 -0.01562 -0.01544 2.09080 A8 2.18632 0.00047 0.00000 0.00524 0.00498 2.19130 A9 1.73279 -0.00074 0.00000 -0.02788 -0.02758 1.70521 A10 1.91046 0.00008 0.00000 0.01403 0.01415 1.92461 A11 1.49594 0.00026 0.00000 -0.00193 -0.00228 1.49366 A12 1.83541 0.00051 0.00000 0.02224 0.02173 1.85714 A13 2.09435 -0.00011 0.00000 -0.00275 -0.00306 2.09130 A14 2.18925 0.00024 0.00000 0.00651 0.00639 2.19564 A15 1.72331 -0.00035 0.00000 -0.02071 -0.02023 1.70308 A16 1.91133 -0.00019 0.00000 -0.00466 -0.00320 1.90813 A17 1.52368 0.00029 0.00000 0.01141 0.01124 1.53492 A18 1.83797 0.00020 0.00000 0.01315 0.01058 1.84855 A19 2.12096 -0.00004 0.00000 -0.00288 -0.00375 2.11721 A20 2.12369 0.00043 0.00000 -0.00079 -0.00105 2.12264 A21 2.12755 -0.00005 0.00000 -0.00186 0.00339 2.13095 A22 1.85693 0.00023 0.00000 0.00252 0.00095 1.85787 A23 2.21752 -0.00021 0.00000 0.09522 0.09358 2.31110 A24 2.29861 -0.00018 0.00000 -0.00063 -0.00431 2.29430 A25 2.11880 0.00044 0.00000 0.00692 0.00698 2.12577 A26 1.85395 0.00006 0.00000 -0.00119 -0.00094 1.85301 A27 2.02866 0.00057 0.00000 -0.00701 -0.00713 2.02153 A28 2.31021 -0.00049 0.00000 -0.00525 -0.00581 2.30440 A29 1.93427 -0.00023 0.00000 -0.00013 -0.00002 1.93425 A30 1.71103 0.00000 0.00000 0.02385 0.02158 1.73261 A31 1.55031 0.00012 0.00000 0.00325 0.00431 1.55462 A32 1.91414 -0.00014 0.00000 0.00183 0.00252 1.91666 A33 0.87934 -0.00001 0.00000 0.03658 0.03376 0.91310 A34 2.08048 -0.00005 0.00000 -0.00143 -0.00349 2.07699 A35 1.87740 0.00005 0.00000 -0.00422 -0.00307 1.87433 A36 2.20854 0.00000 0.00000 -0.00798 -0.00751 2.20103 A37 1.58120 0.00013 0.00000 -0.05268 -0.05250 1.52870 A38 2.44457 -0.00016 0.00000 0.07075 0.06921 2.51379 A39 1.65286 0.00004 0.00000 -0.00573 -0.00593 1.64692 A40 1.90548 0.00023 0.00000 0.00322 0.00275 1.90824 A41 1.57808 -0.00024 0.00000 -0.00319 -0.00280 1.57528 A42 0.85395 -0.00020 0.00000 -0.00724 -0.00712 0.84683 A43 1.88459 -0.00008 0.00000 0.00753 0.00724 1.89183 A44 2.09199 -0.00003 0.00000 -0.00805 -0.00776 2.08423 A45 2.20591 0.00010 0.00000 0.00245 0.00255 2.20847 A46 2.32726 0.00021 0.00000 -0.01402 -0.01422 2.31303 A47 1.70086 -0.00034 0.00000 0.01023 0.01027 1.71113 A48 1.94752 -0.00010 0.00000 -0.02481 -0.02462 1.92289 A49 1.92357 -0.00018 0.00000 0.00122 0.00115 1.92472 A50 1.82789 0.00031 0.00000 0.00938 0.00933 1.83722 A51 1.93297 0.00011 0.00000 0.00868 0.00851 1.94148 A52 1.91209 -0.00005 0.00000 0.00420 0.00422 1.91632 A53 1.91702 -0.00008 0.00000 0.00151 0.00147 1.91848 A54 1.97601 0.00027 0.00000 0.03856 0.03873 2.01474 A55 0.71712 0.00084 0.00000 0.00615 0.00621 0.72332 A56 2.15351 0.00058 0.00000 0.02912 0.02884 2.18236 A57 1.58814 0.00001 0.00000 0.03813 0.03817 1.62631 A58 1.92364 0.00010 0.00000 0.00506 0.01141 1.93505 A59 1.93250 0.00035 0.00000 -0.00923 -0.02080 1.91170 A60 1.83297 -0.00025 0.00000 -0.00168 -0.00039 1.83258 A61 1.93846 -0.00039 0.00000 -0.00075 -0.00171 1.93675 A62 1.91800 -0.00006 0.00000 -0.00600 -0.00707 1.91094 A63 1.91551 0.00027 0.00000 0.01261 0.01884 1.93435 A64 2.04226 0.00000 0.00000 0.04221 0.03800 2.08026 A65 0.75306 -0.00009 0.00000 0.01600 0.01998 0.77303 A66 2.29318 -0.00015 0.00000 0.13482 0.11871 2.41188 A67 1.62245 -0.00017 0.00000 0.02886 0.03341 1.65586 D1 -0.01126 0.00006 0.00000 0.00961 0.01051 -0.00075 D2 2.95642 0.00030 0.00000 0.01752 0.01740 2.97382 D3 -2.98730 -0.00012 0.00000 0.00115 0.00306 -2.98424 D4 -0.01961 0.00012 0.00000 0.00906 0.00994 -0.00967 D5 2.77261 0.00009 0.00000 0.00530 0.00543 2.77804 D6 0.09561 0.00014 0.00000 -0.00794 -0.00798 0.08764 D7 -1.93094 -0.00014 0.00000 -0.01619 -0.01559 -1.94653 D8 -0.53604 0.00023 0.00000 0.01348 0.01263 -0.52341 D9 3.07015 0.00029 0.00000 0.00024 -0.00077 3.06938 D10 1.04359 0.00000 0.00000 -0.00801 -0.00839 1.03521 D11 0.54063 -0.00014 0.00000 -0.02750 -0.02653 0.51411 D12 -3.08717 -0.00035 0.00000 -0.03121 -0.02718 -3.11435 D13 -1.06388 -0.00025 0.00000 -0.02827 -0.02738 -1.09126 D14 -2.77629 0.00007 0.00000 -0.02016 -0.02024 -2.79653 D15 -0.12091 -0.00014 0.00000 -0.02387 -0.02089 -0.14181 D16 1.90238 -0.00005 0.00000 -0.02093 -0.02109 1.88128 D17 -0.11222 0.00018 0.00000 -0.00248 -0.00252 -0.11474 D18 -2.83277 0.00039 0.00000 -0.00793 -0.00834 -2.84111 D19 1.86605 -0.00009 0.00000 -0.01763 -0.01789 1.84816 D20 1.10243 0.00036 0.00000 0.02975 0.02884 1.13127 D21 -0.83290 0.00037 0.00000 0.02321 0.02281 -0.81009 D22 -3.08612 0.00031 0.00000 0.02103 0.02047 -3.06565 D23 1.45981 0.00052 0.00000 0.00357 0.00317 1.46297 D24 -3.07921 -0.00020 0.00000 0.01339 0.01299 -3.06622 D25 1.26865 -0.00018 0.00000 0.00685 0.00695 1.27560 D26 -0.98457 -0.00025 0.00000 0.00467 0.00462 -0.97995 D27 -2.72183 -0.00004 0.00000 -0.01279 -0.01269 -2.73452 D28 -1.17652 -0.00004 0.00000 0.02774 0.02749 -1.14903 D29 -3.11185 -0.00002 0.00000 0.02120 0.02145 -3.09039 D30 0.91812 -0.00009 0.00000 0.01902 0.01912 0.93724 D31 -0.81913 0.00013 0.00000 0.00156 0.00181 -0.81732 D32 0.15941 0.00020 0.00000 0.02998 0.02805 0.18747 D33 2.85725 0.00002 0.00000 0.02667 0.02716 2.88441 D34 -1.80994 0.00035 0.00000 0.04269 0.04248 -1.76746 D35 -0.97640 -0.00020 0.00000 0.02164 0.01939 -0.95701 D36 -3.05923 -0.00017 0.00000 0.02126 0.02083 -3.03840 D37 0.97790 -0.00019 0.00000 0.02808 0.02648 1.00438 D38 -1.45796 -0.00010 0.00000 -0.05153 -0.05034 -1.50830 D39 -3.06982 -0.00012 0.00000 0.02341 0.02159 -3.04823 D40 1.13054 -0.00009 0.00000 0.02304 0.02303 1.15357 D41 -1.11551 -0.00011 0.00000 0.02986 0.02867 -1.08684 D42 2.73181 -0.00002 0.00000 -0.04975 -0.04814 2.68366 D43 1.30228 -0.00001 0.00000 0.02451 0.02117 1.32345 D44 -0.78055 0.00002 0.00000 0.02413 0.02261 -0.75793 D45 -3.02660 0.00000 0.00000 0.03095 0.02825 -2.99834 D46 0.82072 0.00009 0.00000 -0.04866 -0.04856 0.77216 D47 -1.18703 0.00001 0.00000 0.14062 0.13650 -1.05053 D48 0.96477 -0.00017 0.00000 0.13681 0.12784 1.09261 D49 3.03123 0.00018 0.00000 0.14608 0.13930 -3.11265 D50 -1.00779 0.00005 0.00000 -0.00354 -0.00345 -1.01124 D51 1.14740 -0.00001 0.00000 -0.00897 -0.00884 1.13856 D52 -3.07490 -0.00003 0.00000 -0.00136 -0.00128 -3.07619 D53 -2.98575 -0.00021 0.00000 -0.01797 -0.01769 -3.00344 D54 0.16905 -0.00016 0.00000 -0.02012 -0.01972 0.14933 D55 2.25308 -0.00028 0.00000 0.00421 0.00062 2.25369 D56 1.89512 -0.00012 0.00000 0.01846 0.01826 1.91338 D57 -2.76203 0.00002 0.00000 0.03551 0.03484 -2.72719 D58 -0.08861 0.00002 0.00000 0.00798 0.00755 -0.08106 D59 -1.23145 -0.00006 0.00000 0.01602 0.01587 -1.21558 D60 0.39458 0.00007 0.00000 0.03307 0.03246 0.42704 D61 3.06800 0.00008 0.00000 0.00555 0.00516 3.07317 D62 -2.13836 0.00009 0.00000 0.20775 0.20358 -1.93478 D63 2.98133 -0.00016 0.00000 0.00207 0.00199 2.98333 D64 -0.18039 0.00021 0.00000 0.02404 0.02359 -0.15679 D65 -2.27899 0.00046 0.00000 0.02016 0.02003 -2.25896 D66 -1.83417 -0.00041 0.00000 -0.02079 -0.02013 -1.85430 D67 0.11908 -0.00016 0.00000 -0.01787 -0.01789 0.10119 D68 2.82254 -0.00015 0.00000 -0.01286 -0.01265 2.80990 D69 1.28417 0.00004 0.00000 0.00480 0.00481 1.28898 D70 -3.04577 0.00028 0.00000 0.00772 0.00705 -3.03871 D71 -0.34230 0.00030 0.00000 0.01273 0.01229 -0.33001 D72 2.23700 -0.00042 0.00000 0.00813 0.00775 2.24475 D73 -0.08562 0.00020 0.00000 -0.02229 -0.02078 -0.10640 D74 -1.86196 0.00010 0.00000 -0.02028 -0.01825 -1.88020 D75 1.75429 0.00013 0.00000 -0.02248 -0.02078 1.73351 D76 -0.97710 0.00033 0.00000 -0.01950 -0.01766 -0.99476 D77 1.75741 0.00017 0.00000 0.00386 0.00364 1.76105 D78 -0.01893 0.00006 0.00000 0.00587 0.00618 -0.01275 D79 -2.68586 0.00009 0.00000 0.00367 0.00364 -2.68222 D80 0.86593 0.00030 0.00000 0.00665 0.00676 0.87269 D81 -1.89657 0.00015 0.00000 -0.02388 -0.02462 -1.92120 D82 2.61027 0.00005 0.00000 -0.02187 -0.02209 2.58819 D83 -0.05666 0.00008 0.00000 -0.02407 -0.02463 -0.08129 D84 -2.78805 0.00028 0.00000 -0.02109 -0.02150 -2.80955 D85 0.80634 0.00009 0.00000 0.00420 0.00233 0.80867 D86 -0.97000 -0.00001 0.00000 0.00620 0.00487 -0.96513 D87 2.64625 0.00001 0.00000 0.00400 0.00233 2.64859 D88 -0.08514 0.00022 0.00000 0.00699 0.00546 -0.07968 D89 2.94156 0.00001 0.00000 -0.11944 -0.11162 2.82994 D90 -0.62040 0.00024 0.00000 0.13519 0.12880 -0.49160 D91 -1.80604 0.00006 0.00000 -0.07012 -0.06433 -1.87037 D92 0.91518 0.00029 0.00000 0.18451 0.17609 1.09128 D93 1.68383 0.00011 0.00000 -0.08990 -0.08308 1.60075 D94 -1.87814 0.00034 0.00000 0.16473 0.15734 -1.72079 D95 -3.13544 -0.00044 0.00000 -0.04717 -0.04659 3.10116 D96 0.61981 -0.00035 0.00000 -0.02657 -0.02655 0.59326 D97 -1.78991 -0.00050 0.00000 -0.03436 -0.03419 -1.82410 D98 1.96534 -0.00041 0.00000 -0.01376 -0.01415 1.95118 D99 1.68139 -0.00038 0.00000 -0.03217 -0.03190 1.64949 D100 -0.84655 -0.00029 0.00000 -0.01157 -0.01187 -0.85842 D101 -0.04621 0.00014 0.00000 0.00889 0.00907 -0.03714 D102 -0.45727 -0.00076 0.00000 -0.01580 -0.01619 -0.47346 D103 0.01315 -0.00001 0.00000 0.01241 0.01253 0.02568 D104 -2.19606 0.00037 0.00000 0.01872 0.01895 -2.17711 D105 -2.60712 -0.00053 0.00000 -0.00597 -0.00631 -2.61343 D106 -2.13669 0.00022 0.00000 0.02224 0.02240 -2.11429 D107 1.96985 0.00043 0.00000 0.00847 0.00869 1.97854 D108 1.55879 -0.00047 0.00000 -0.01623 -0.01657 1.54223 D109 2.02922 0.00028 0.00000 0.01199 0.01215 2.04137 D110 0.00692 -0.00003 0.00000 -0.20836 -0.20325 -0.19633 D111 0.37973 -0.00027 0.00000 -0.28305 -0.29817 0.08156 D112 -0.00143 0.00002 0.00000 -0.10922 -0.10560 -0.10703 D113 2.15013 0.00007 0.00000 -0.20889 -0.20433 1.94580 D114 2.52294 -0.00018 0.00000 -0.28358 -0.29926 2.22369 D115 2.14178 0.00012 0.00000 -0.10975 -0.10668 2.03510 D116 -2.00869 -0.00008 0.00000 -0.20843 -0.20159 -2.21028 D117 -1.63587 -0.00033 0.00000 -0.28312 -0.29651 -1.93239 D118 -2.01704 -0.00003 0.00000 -0.10929 -0.10394 -2.12098 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.304698 0.001800 NO RMS Displacement 0.041755 0.001200 NO Predicted change in Energy=-6.307076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687244 -0.682828 0.238537 2 1 0 -1.191325 -1.524781 -0.190069 3 6 0 0.693250 -0.689138 0.239805 4 1 0 1.197134 -1.532872 -0.185652 5 6 0 -1.426119 0.432394 0.595525 6 1 0 -1.031459 1.125303 1.306028 7 6 0 1.421217 0.433661 0.590750 8 1 0 1.013288 1.135863 1.285803 9 8 0 2.785392 0.534196 0.593566 10 8 0 -2.780042 0.533691 0.541085 11 6 0 1.092294 0.852349 -2.143908 12 6 0 -1.196161 1.052052 -2.066688 13 8 0 -0.112375 0.404862 -2.675159 14 8 0 -2.315801 0.935947 -2.481625 15 8 0 2.151533 0.537336 -2.611628 16 6 0 0.745920 1.706152 -0.973849 17 1 0 1.442878 2.446533 -0.649040 18 6 0 -0.637125 1.810491 -0.931501 19 1 0 -1.200833 2.610554 -0.507634 20 6 0 -3.597715 -0.510628 -0.045939 21 1 0 -3.306538 -0.679616 -1.067143 22 1 0 -3.523071 -1.418239 0.538218 23 1 0 -4.605528 -0.134336 -0.011734 24 6 0 3.620109 -0.495095 -0.004873 25 1 0 3.459696 -1.450647 0.477855 26 1 0 3.414775 -0.556948 -1.057851 27 1 0 4.631957 -0.169751 0.169575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070834 0.000000 3 C 1.380509 2.105876 0.000000 4 H 2.110307 2.388477 1.070887 0.000000 5 C 1.384592 2.121984 2.424066 3.369565 0.000000 6 H 2.127758 3.047426 2.720965 3.775928 1.068033 7 C 2.411682 3.357164 1.383394 2.126092 2.847341 8 H 2.701150 3.757332 2.127714 3.053052 2.630981 9 O 3.696809 4.546180 2.449235 2.720756 4.212742 10 O 2.439520 2.701095 3.694569 4.540568 1.358798 11 C 3.346576 3.831860 2.866620 3.087885 3.744765 12 C 2.929653 3.187756 3.452757 3.993494 2.743034 13 O 3.162778 3.326158 3.216035 3.415738 3.524777 14 O 3.559763 3.545541 4.370524 4.869012 3.242523 15 O 4.203677 4.614215 3.429505 3.328963 4.805876 16 C 3.038266 3.847877 2.685730 3.363945 2.967010 17 H 3.888201 4.787589 3.344312 4.013823 3.719791 18 C 2.754658 3.461344 3.064311 3.885727 2.203060 19 H 3.415685 4.147521 3.877394 4.798114 2.451958 20 C 2.929406 2.615338 4.304172 4.904598 2.452875 21 H 2.926690 2.440838 4.207911 4.667776 2.745361 22 H 2.944920 2.445157 4.289289 4.776763 2.797380 23 H 3.964395 3.690788 5.333678 5.971351 3.286120 24 C 4.318308 4.923865 2.943471 2.642058 5.165766 25 H 4.224207 4.699321 2.879198 2.359277 5.237449 26 H 4.303839 4.786012 3.017960 2.575090 5.210250 27 H 5.344334 5.989663 3.973425 3.712451 6.102811 6 7 8 9 10 6 H 0.000000 7 C 2.646812 0.000000 8 H 2.044875 1.068921 0.000000 9 O 3.927513 1.367877 1.995381 0.000000 10 O 1.998170 4.202743 3.912361 5.565681 0.000000 11 C 4.060405 2.786009 3.442316 3.234435 4.722893 12 C 3.377530 3.780880 4.015954 4.816419 3.094811 13 O 4.148927 3.608170 4.182188 4.370165 4.180582 14 O 4.003961 4.863855 5.031533 5.969957 3.084494 15 O 5.081848 3.286235 4.104121 3.267271 5.853208 16 C 2.948610 2.126788 2.345792 2.826609 4.012741 17 H 3.419106 2.364149 2.376135 2.646402 4.786273 18 C 2.373083 2.906833 2.845246 3.958330 2.896692 19 H 2.350325 3.580566 3.208342 4.627515 2.811952 20 C 3.330128 5.146527 5.074034 6.499591 1.450444 21 H 3.750421 5.132219 5.243398 6.429845 2.082237 22 H 3.642426 5.279989 5.259361 6.603921 2.088572 23 H 4.012125 6.083359 5.904922 7.445738 2.020957 24 C 5.097179 2.460179 3.334874 1.454071 6.505260 25 H 5.243268 2.778265 3.650715 2.099447 6.547971 26 H 5.309133 2.770102 3.758386 2.076992 6.490135 27 H 5.919710 3.293986 4.005665 2.021166 7.454567 11 12 13 14 15 11 C 0.000000 12 C 2.298450 0.000000 13 O 1.390575 1.401315 0.000000 14 O 3.425807 1.199686 2.274773 0.000000 15 O 1.199993 3.430590 2.268671 4.486967 0.000000 16 C 1.489293 2.322461 2.307484 3.498677 2.454425 17 H 2.213360 3.304366 3.269922 4.446112 2.828247 18 C 2.319236 1.475263 2.300325 2.446563 3.495764 19 H 3.320709 2.204450 3.278411 2.818529 4.468040 20 C 5.315578 3.506117 4.460775 3.109413 6.382386 21 H 4.780802 2.907139 3.736909 2.364818 5.801461 22 H 5.800945 4.278129 5.028154 4.014866 6.778417 23 H 6.163188 4.153809 5.250998 3.533937 7.271070 24 C 3.575042 5.462711 4.676728 6.589174 3.165091 25 H 4.216873 5.866447 5.113130 6.914529 3.899778 26 H 2.925672 4.986719 3.997693 6.090597 2.281987 27 H 4.350414 6.360868 5.561598 7.518163 3.793095 16 17 18 19 20 16 C 0.000000 17 H 1.067434 0.000000 18 C 1.387621 2.193341 0.000000 19 H 2.196621 2.652566 1.066551 0.000000 20 C 4.964100 5.875041 3.864830 3.962320 0.000000 21 H 4.703510 5.701278 3.653054 3.946171 1.075267 22 H 5.502040 6.403647 4.573124 4.766317 1.081929 23 H 5.740300 6.606834 4.514039 4.401396 1.076314 24 C 3.747715 3.715974 4.929342 5.756675 7.217958 25 H 4.408787 4.530502 5.422660 6.259797 7.138981 26 H 3.500210 3.616130 4.694531 5.624913 7.085276 27 H 4.464047 4.205389 5.735586 6.496933 8.239548 21 22 23 24 25 21 H 0.000000 22 H 1.780347 0.000000 23 H 1.760282 1.767079 0.000000 24 C 7.010058 7.223030 8.233547 0.000000 25 H 6.983081 6.983103 8.186586 1.082514 0.000000 26 H 6.722439 7.170981 8.099273 1.074593 1.777387 27 H 8.050412 8.258275 9.239331 1.077087 1.763498 26 27 26 H 0.000000 27 H 1.771448 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.633646 1.278827 -0.731586 2 1 0 1.127068 1.165306 -1.675160 3 6 0 -0.746523 1.251562 -0.717596 4 1 0 -1.260806 1.119292 -1.647552 5 6 0 1.389564 1.261601 0.428323 6 1 0 0.997880 1.692860 1.323473 7 6 0 -1.456687 1.193657 0.468191 8 1 0 -1.045616 1.625025 1.355622 9 8 0 -2.818357 1.132744 0.583226 10 8 0 2.745996 1.206601 0.486617 11 6 0 -1.074971 -1.516916 -0.050396 12 6 0 1.215577 -1.459742 0.131240 13 8 0 0.128620 -1.842681 -0.665982 14 8 0 2.339142 -1.787713 -0.131977 15 8 0 -2.132795 -1.876857 -0.487929 16 6 0 -0.729982 -0.689295 1.138730 17 1 0 -1.416637 -0.644207 1.954748 18 6 0 0.654059 -0.653387 1.231645 19 1 0 1.227267 -0.506794 2.119042 20 6 0 3.551278 1.017810 -0.704880 21 1 0 3.273228 0.104442 -1.199497 22 1 0 3.448431 1.868340 -1.365630 23 1 0 4.565975 0.947452 -0.352897 24 6 0 -3.664399 0.891625 -0.574530 25 1 0 -3.531621 1.667623 -1.317520 26 1 0 -3.443380 -0.076283 -0.985690 27 1 0 -4.671989 0.925732 -0.195431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0351577 0.4915518 0.3870719 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.1418299552 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630202461 A.U. after 13 cycles Convg = 0.6048D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002187362 -0.001150500 -0.000416576 2 1 -0.000006381 -0.000066421 -0.000522250 3 6 -0.001760286 -0.000532232 0.001436598 4 1 -0.000123216 -0.000047499 0.000060421 5 6 0.006132463 -0.002973152 0.000319388 6 1 -0.000808736 0.001421251 -0.000223683 7 6 0.001631775 0.000841591 -0.000420172 8 1 0.000169346 0.000415965 -0.000053161 9 8 -0.000388319 -0.001583564 0.001739135 10 8 -0.001432402 0.001259746 0.002024780 11 6 0.004548077 -0.000417900 -0.001090235 12 6 -0.005004789 0.001445883 -0.003301911 13 8 -0.000006971 0.000510310 0.001536051 14 8 0.010076857 -0.000560341 0.003080774 15 8 -0.009437692 0.001951782 0.002612332 16 6 -0.000139755 0.000446473 -0.002927582 17 1 0.000389819 -0.000459933 0.000609403 18 6 -0.001482193 -0.000772421 -0.001848183 19 1 0.000050151 -0.000173422 0.000131105 20 6 0.001352421 0.000476670 -0.001355925 21 1 -0.001351817 -0.001362758 -0.000457406 22 1 0.000128109 -0.000173921 -0.000125649 23 1 0.000100903 0.000452001 0.000193214 24 6 -0.001816181 0.001058860 -0.000013552 25 1 -0.000310519 0.000513440 0.000613497 26 1 0.001867822 -0.000830918 -0.000768285 27 1 -0.000191125 0.000311010 -0.000832127 ------------------------------------------------------------------- Cartesian Forces: Max 0.010076857 RMS 0.002185449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008208128 RMS 0.001032024 Search for a saddle point. Step number 66 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06115 0.00017 0.00060 0.00178 0.00270 Eigenvalues --- 0.00286 0.00688 0.00914 0.01290 0.01517 Eigenvalues --- 0.01689 0.01833 0.01958 0.02055 0.02082 Eigenvalues --- 0.02521 0.02873 0.03073 0.03310 0.03747 Eigenvalues --- 0.03810 0.04199 0.04507 0.04605 0.04799 Eigenvalues --- 0.04821 0.04977 0.05231 0.05311 0.05554 Eigenvalues --- 0.05963 0.06037 0.07227 0.08389 0.08810 Eigenvalues --- 0.09507 0.10549 0.10975 0.11337 0.11802 Eigenvalues --- 0.12194 0.12765 0.14332 0.14510 0.14719 Eigenvalues --- 0.15434 0.16172 0.16627 0.17665 0.18032 Eigenvalues --- 0.20967 0.24087 0.27392 0.31790 0.33253 Eigenvalues --- 0.34320 0.34747 0.36434 0.36754 0.39018 Eigenvalues --- 0.40041 0.40071 0.40182 0.40376 0.40576 Eigenvalues --- 0.40664 0.40781 0.40962 0.41194 0.41647 Eigenvalues --- 0.45323 0.50574 0.54460 0.69222 0.79228 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 -0.53524 -0.52425 -0.16693 0.16255 0.14584 D33 D8 D11 D82 R28 1 -0.14296 -0.13675 0.13585 -0.13148 -0.11892 RFO step: Lambda0=1.136359694D-06 Lambda=-1.13457618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02857306 RMS(Int)= 0.00114141 Iteration 2 RMS(Cart)= 0.00102715 RMS(Int)= 0.00063518 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00063517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02358 0.00026 0.00000 -0.00014 -0.00014 2.02345 R2 2.60878 -0.00143 0.00000 -0.00232 -0.00203 2.60675 R3 2.61650 -0.00162 0.00000 -0.00535 -0.00527 2.61123 R4 2.02368 -0.00004 0.00000 0.00000 0.00000 2.02368 R5 2.61424 0.00124 0.00000 0.00469 0.00492 2.61915 R6 2.01829 0.00047 0.00000 0.00098 0.00098 2.01927 R7 2.56776 0.00088 0.00000 0.01105 0.01137 2.57912 R8 4.16318 0.00103 0.00000 -0.04094 -0.04059 4.12259 R9 2.01997 0.00017 0.00000 0.00013 0.00013 2.02009 R10 2.58491 -0.00107 0.00000 -0.00381 -0.00369 2.58122 R11 4.01905 0.00124 0.00000 0.02044 0.02020 4.03925 R12 2.74780 -0.00073 0.00000 -0.00537 -0.00521 2.74259 R13 2.74094 0.00074 0.00000 -0.00023 0.00077 2.74171 R14 2.62781 -0.00234 0.00000 -0.00692 -0.00656 2.62125 R15 2.26766 -0.00779 0.00000 -0.01222 -0.01208 2.25558 R16 2.81436 -0.00224 0.00000 -0.01272 -0.01282 2.80154 R17 5.52872 -0.00082 0.00000 0.02944 0.02935 5.55807 R18 2.64810 -0.00266 0.00000 -0.01198 -0.01177 2.63633 R19 2.26708 -0.00821 0.00000 -0.02053 -0.01795 2.24913 R20 2.78784 -0.00171 0.00000 -0.00055 0.00020 2.78805 R21 5.49370 -0.00064 0.00000 0.03509 0.03371 5.52740 R22 4.46886 0.00093 0.00000 -0.03033 -0.02828 4.44057 R23 4.31233 0.00186 0.00000 0.05671 0.05703 4.36936 R24 2.01716 0.00012 0.00000 -0.00004 -0.00004 2.01711 R25 2.62222 -0.00170 0.00000 0.00418 0.00354 2.62576 R26 6.61444 -0.00138 0.00000 0.06814 0.06792 6.68236 R27 2.01549 -0.00010 0.00000 0.00003 0.00003 2.01552 R28 6.90327 -0.00091 0.00000 -0.04153 -0.04390 6.85937 R29 2.03196 -0.00001 0.00000 0.00183 0.00212 2.03408 R30 2.04455 0.00009 0.00000 0.00106 0.00106 2.04561 R31 2.03394 0.00007 0.00000 0.00088 0.00088 2.03482 R32 2.04565 -0.00013 0.00000 -0.00042 -0.00042 2.04524 R33 2.03069 0.00043 0.00000 0.00241 0.00270 2.03339 R34 2.03540 -0.00022 0.00000 -0.00001 -0.00001 2.03539 A1 2.05726 0.00063 0.00000 0.01090 0.01078 2.06804 A2 2.07749 0.00083 0.00000 0.01120 0.01113 2.08862 A3 2.13777 -0.00149 0.00000 -0.02173 -0.02159 2.11618 A4 2.06435 -0.00031 0.00000 0.00148 0.00130 2.06565 A5 2.12085 0.00032 0.00000 0.00012 0.00039 2.12124 A6 2.08593 -0.00005 0.00000 -0.00207 -0.00219 2.08374 A7 2.09080 0.00121 0.00000 0.01622 0.01606 2.10686 A8 2.19130 -0.00089 0.00000 -0.00138 -0.00132 2.18997 A9 1.70521 0.00165 0.00000 0.01579 0.01533 1.72054 A10 1.92461 -0.00033 0.00000 -0.02018 -0.01995 1.90466 A11 1.49366 -0.00052 0.00000 0.00230 0.00240 1.49606 A12 1.85714 -0.00103 0.00000 -0.00538 -0.00566 1.85148 A13 2.09130 0.00015 0.00000 0.00263 0.00266 2.09395 A14 2.19564 -0.00026 0.00000 -0.00192 -0.00195 2.19369 A15 1.70308 0.00066 0.00000 0.01109 0.01077 1.71385 A16 1.90813 0.00005 0.00000 -0.00458 -0.00452 1.90361 A17 1.53492 -0.00030 0.00000 -0.00836 -0.00833 1.52660 A18 1.84855 -0.00029 0.00000 0.00411 0.00417 1.85272 A19 2.11721 -0.00031 0.00000 0.00218 0.00203 2.11924 A20 2.12264 -0.00092 0.00000 -0.00348 -0.00286 2.11978 A21 2.13095 -0.00049 0.00000 -0.00734 -0.00704 2.12391 A22 1.85787 0.00038 0.00000 0.00202 0.00200 1.85988 A23 2.31110 -0.00076 0.00000 -0.04205 -0.04241 2.26868 A24 2.29430 0.00010 0.00000 0.00535 0.00506 2.29936 A25 2.12577 -0.00055 0.00000 -0.00541 -0.00459 2.12119 A26 1.85301 0.00003 0.00000 0.00337 0.00276 1.85577 A27 2.02153 -0.00081 0.00000 0.06177 0.06195 2.08348 A28 2.30440 0.00052 0.00000 0.00206 0.00172 2.30613 A29 1.93425 0.00001 0.00000 -0.00161 -0.00154 1.93271 A30 1.73261 0.00026 0.00000 -0.00711 -0.00731 1.72530 A31 1.55462 -0.00023 0.00000 -0.00356 -0.00335 1.55127 A32 1.91666 -0.00025 0.00000 -0.00207 -0.00226 1.91440 A33 0.91310 0.00006 0.00000 -0.00354 -0.00349 0.90961 A34 2.07699 -0.00005 0.00000 0.00053 0.00055 2.07754 A35 1.87433 -0.00039 0.00000 0.00081 0.00071 1.87504 A36 2.20103 0.00058 0.00000 0.00527 0.00535 2.20638 A37 1.52870 0.00005 0.00000 0.01185 0.01198 1.54068 A38 2.51379 -0.00066 0.00000 -0.01834 -0.01858 2.49521 A39 1.64692 0.00024 0.00000 0.02652 0.02537 1.67229 A40 1.90824 -0.00062 0.00000 -0.00684 -0.00691 1.90133 A41 1.57528 0.00033 0.00000 -0.00619 -0.00563 1.56966 A42 0.84683 0.00036 0.00000 0.01909 0.01950 0.86633 A43 1.89183 -0.00006 0.00000 -0.00756 -0.00710 1.88473 A44 2.08423 -0.00005 0.00000 0.00527 0.00499 2.08922 A45 2.20847 0.00012 0.00000 -0.00208 -0.00212 2.20634 A46 2.31303 -0.00047 0.00000 0.04560 0.04608 2.35911 A47 1.71113 0.00034 0.00000 -0.04319 -0.04357 1.66756 A48 1.92289 0.00060 0.00000 0.02316 0.02165 1.94454 A49 1.92472 0.00014 0.00000 -0.00318 -0.00218 1.92254 A50 1.83722 -0.00071 0.00000 -0.00818 -0.00824 1.82897 A51 1.94148 -0.00037 0.00000 -0.00782 -0.00784 1.93364 A52 1.91632 0.00015 0.00000 -0.00129 -0.00062 1.91570 A53 1.91848 0.00018 0.00000 -0.00260 -0.00278 1.91571 A54 2.01474 -0.00045 0.00000 -0.00269 -0.00295 2.01179 A55 0.72332 -0.00171 0.00000 0.00238 0.00349 0.72681 A56 2.18236 -0.00103 0.00000 0.04607 0.04347 2.22582 A57 1.62631 -0.00016 0.00000 -0.01559 -0.01420 1.61211 A58 1.93505 -0.00068 0.00000 -0.00537 -0.00544 1.92961 A59 1.91170 0.00054 0.00000 0.01180 0.01180 1.92350 A60 1.83258 0.00003 0.00000 0.00204 0.00212 1.83471 A61 1.93675 0.00057 0.00000 0.00281 0.00280 1.93955 A62 1.91094 0.00032 0.00000 -0.00017 -0.00018 1.91076 A63 1.93435 -0.00082 0.00000 -0.01134 -0.01135 1.92300 A64 2.08026 -0.00049 0.00000 -0.02680 -0.02689 2.05336 A65 0.77303 -0.00179 0.00000 -0.01487 -0.01471 0.75832 A66 2.41188 -0.00191 0.00000 -0.03396 -0.03390 2.37798 A67 1.65586 -0.00024 0.00000 -0.01810 -0.01821 1.63766 D1 -0.00075 -0.00010 0.00000 0.00036 0.00036 -0.00039 D2 2.97382 -0.00039 0.00000 -0.00302 -0.00332 2.97050 D3 -2.98424 0.00006 0.00000 -0.00349 -0.00317 -2.98741 D4 -0.00967 -0.00023 0.00000 -0.00688 -0.00685 -0.01652 D5 2.77804 -0.00006 0.00000 0.00615 0.00614 2.78418 D6 0.08764 0.00003 0.00000 0.02574 0.02523 0.11287 D7 -1.94653 0.00043 0.00000 0.01992 0.02012 -1.92641 D8 -0.52341 -0.00025 0.00000 0.00998 0.00963 -0.51378 D9 3.06938 -0.00015 0.00000 0.02957 0.02872 3.09810 D10 1.03521 0.00024 0.00000 0.02375 0.02361 1.05882 D11 0.51411 0.00041 0.00000 0.01329 0.01356 0.52766 D12 -3.11435 0.00029 0.00000 0.00207 0.00263 -3.11172 D13 -1.09126 0.00036 0.00000 0.01619 0.01658 -1.07468 D14 -2.79653 0.00009 0.00000 0.01019 0.01017 -2.78636 D15 -0.14181 -0.00002 0.00000 -0.00102 -0.00076 -0.14256 D16 1.88128 0.00004 0.00000 0.01309 0.01319 1.89448 D17 -0.11474 -0.00094 0.00000 -0.03973 -0.03955 -0.15429 D18 -2.84111 -0.00121 0.00000 -0.02928 -0.02975 -2.87086 D19 1.84816 -0.00015 0.00000 -0.02369 -0.02437 1.82379 D20 1.13127 -0.00090 0.00000 -0.04905 -0.04892 1.08234 D21 -0.81009 -0.00080 0.00000 -0.05015 -0.04996 -0.86005 D22 -3.06565 -0.00091 0.00000 -0.04303 -0.04315 -3.10880 D23 1.46297 -0.00101 0.00000 0.01251 0.01250 1.47548 D24 -3.06622 0.00024 0.00000 -0.03262 -0.03249 -3.09871 D25 1.27560 0.00034 0.00000 -0.03372 -0.03353 1.24208 D26 -0.97995 0.00023 0.00000 -0.02660 -0.02672 -1.00667 D27 -2.73452 0.00013 0.00000 0.02894 0.02894 -2.70558 D28 -1.14903 -0.00028 0.00000 -0.05314 -0.05272 -1.20175 D29 -3.09039 -0.00018 0.00000 -0.05424 -0.05376 3.13903 D30 0.93724 -0.00029 0.00000 -0.04712 -0.04695 0.89029 D31 -0.81732 -0.00039 0.00000 0.00842 0.00870 -0.80862 D32 0.18747 0.00076 0.00000 0.00842 0.00842 0.19589 D33 2.88441 0.00069 0.00000 -0.00018 0.00010 2.88451 D34 -1.76746 0.00026 0.00000 -0.00930 -0.00894 -1.77641 D35 -0.95701 0.00005 0.00000 -0.03137 -0.03129 -0.98830 D36 -3.03840 0.00013 0.00000 -0.03076 -0.03077 -3.06917 D37 1.00438 -0.00034 0.00000 -0.03440 -0.03454 0.96984 D38 -1.50830 0.00036 0.00000 -0.01309 -0.01303 -1.52134 D39 -3.04823 -0.00008 0.00000 -0.03330 -0.03319 -3.08142 D40 1.15357 -0.00001 0.00000 -0.03269 -0.03267 1.12090 D41 -1.08684 -0.00047 0.00000 -0.03633 -0.03644 -1.12328 D42 2.68366 0.00023 0.00000 -0.01502 -0.01494 2.66873 D43 1.32345 -0.00003 0.00000 -0.02637 -0.02631 1.29715 D44 -0.75793 0.00004 0.00000 -0.02575 -0.02578 -0.78372 D45 -2.99834 -0.00042 0.00000 -0.02939 -0.02955 -3.02790 D46 0.77216 0.00028 0.00000 -0.00808 -0.00805 0.76411 D47 -1.05053 -0.00066 0.00000 0.02455 0.02459 -1.02594 D48 1.09261 -0.00003 0.00000 0.03255 0.03255 1.12515 D49 -3.11265 -0.00070 0.00000 0.02630 0.02635 -3.08630 D50 -1.01124 0.00004 0.00000 -0.01277 -0.01193 -1.02316 D51 1.13856 0.00008 0.00000 -0.00904 -0.00850 1.13006 D52 -3.07619 -0.00005 0.00000 -0.01839 -0.01750 -3.09369 D53 -3.00344 -0.00021 0.00000 0.02293 0.02266 -2.98078 D54 0.14933 0.00009 0.00000 0.02000 0.02005 0.16938 D55 2.25369 0.00033 0.00000 0.01929 0.01932 2.27301 D56 1.91338 -0.00023 0.00000 -0.02190 -0.02236 1.89102 D57 -2.72719 -0.00036 0.00000 -0.02996 -0.03028 -2.75747 D58 -0.08106 0.00006 0.00000 -0.01692 -0.01707 -0.09813 D59 -1.21558 0.00011 0.00000 -0.02509 -0.02521 -1.24080 D60 0.42704 -0.00001 0.00000 -0.03315 -0.03314 0.39390 D61 3.07317 0.00041 0.00000 -0.02011 -0.01993 3.05324 D62 -1.93478 -0.00089 0.00000 0.00827 0.00856 -1.92621 D63 2.98333 0.00060 0.00000 -0.00062 0.00000 2.98333 D64 -0.15679 -0.00014 0.00000 -0.01526 -0.01510 -0.17189 D65 -2.25896 -0.00015 0.00000 -0.01158 -0.01128 -2.27024 D66 -1.85430 0.00077 0.00000 0.00251 0.00281 -1.85149 D67 0.10119 0.00019 0.00000 0.00384 0.00365 0.10484 D68 2.80990 0.00025 0.00000 -0.00596 -0.00581 2.80409 D69 1.28898 -0.00008 0.00000 -0.01422 -0.01454 1.27444 D70 -3.03871 -0.00066 0.00000 -0.01289 -0.01370 -3.05241 D71 -0.33001 -0.00060 0.00000 -0.02270 -0.02315 -0.35316 D72 2.24475 0.00050 0.00000 -0.08227 -0.08137 2.16338 D73 -0.10640 -0.00015 0.00000 0.04087 0.04024 -0.06617 D74 -1.88020 -0.00015 0.00000 0.01675 0.01730 -1.86291 D75 1.73351 -0.00016 0.00000 0.02529 0.02546 1.75896 D76 -0.99476 -0.00023 0.00000 0.03388 0.03423 -0.96053 D77 1.76105 -0.00015 0.00000 0.03217 0.03119 1.79224 D78 -0.01275 -0.00015 0.00000 0.00806 0.00825 -0.00450 D79 -2.68222 -0.00015 0.00000 0.01659 0.01641 -2.66582 D80 0.87269 -0.00023 0.00000 0.02518 0.02518 0.89787 D81 -1.92120 0.00005 0.00000 0.04452 0.04375 -1.87745 D82 2.58819 0.00005 0.00000 0.02040 0.02081 2.60899 D83 -0.08129 0.00004 0.00000 0.02894 0.02896 -0.05232 D84 -2.80955 -0.00003 0.00000 0.03753 0.03774 -2.77182 D85 0.80867 -0.00001 0.00000 0.04254 0.04166 0.85034 D86 -0.96513 -0.00001 0.00000 0.01842 0.01873 -0.94640 D87 2.64859 -0.00002 0.00000 0.02696 0.02688 2.67547 D88 -0.07968 -0.00009 0.00000 0.03555 0.03565 -0.04403 D89 2.82994 -0.00028 0.00000 0.03124 0.03108 2.86102 D90 -0.49160 0.00000 0.00000 0.02128 0.02119 -0.47041 D91 -1.87037 -0.00061 0.00000 0.01777 0.01769 -1.85268 D92 1.09128 -0.00032 0.00000 0.00781 0.00780 1.09908 D93 1.60075 -0.00071 0.00000 0.01783 0.01783 1.61858 D94 -1.72079 -0.00042 0.00000 0.00787 0.00794 -1.71285 D95 3.10116 0.00118 0.00000 0.10321 0.10246 -3.07956 D96 0.59326 0.00056 0.00000 -0.01837 -0.01778 0.57547 D97 -1.82410 0.00102 0.00000 0.06252 0.06183 -1.76227 D98 1.95118 0.00040 0.00000 -0.05907 -0.05842 1.89276 D99 1.64949 0.00095 0.00000 0.06770 0.06745 1.71693 D100 -0.85842 0.00033 0.00000 -0.05389 -0.05280 -0.91122 D101 -0.03714 -0.00041 0.00000 0.05184 0.05102 0.01387 D102 -0.47346 0.00173 0.00000 0.08569 0.08892 -0.38453 D103 0.02568 -0.00018 0.00000 0.01456 0.01395 0.03963 D104 -2.17711 -0.00075 0.00000 0.04511 0.04410 -2.13302 D105 -2.61343 0.00139 0.00000 0.07897 0.08200 -2.53142 D106 -2.11429 -0.00052 0.00000 0.00784 0.00703 -2.10725 D107 1.97854 -0.00084 0.00000 0.05448 0.05318 2.03172 D108 1.54223 0.00130 0.00000 0.08834 0.09108 1.63331 D109 2.04137 -0.00061 0.00000 0.01721 0.01611 2.05748 D110 -0.19633 0.00047 0.00000 -0.01926 -0.01914 -0.21547 D111 0.08156 -0.00088 0.00000 -0.01951 -0.01957 0.06199 D112 -0.10703 0.00018 0.00000 -0.01980 -0.01975 -0.12678 D113 1.94580 0.00036 0.00000 -0.01609 -0.01598 1.92981 D114 2.22369 -0.00099 0.00000 -0.01634 -0.01641 2.20728 D115 2.03510 0.00007 0.00000 -0.01663 -0.01660 2.01850 D116 -2.21028 0.00059 0.00000 -0.02219 -0.02207 -2.23235 D117 -1.93239 -0.00077 0.00000 -0.02243 -0.02250 -1.95488 D118 -2.12098 0.00029 0.00000 -0.02273 -0.02268 -2.14366 Item Value Threshold Converged? Maximum Force 0.008208 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.159907 0.001800 NO RMS Displacement 0.028545 0.001200 NO Predicted change in Energy=-6.663079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690321 -0.698886 0.232781 2 1 0 -1.201402 -1.538628 -0.191676 3 6 0 0.689086 -0.703112 0.240141 4 1 0 1.197311 -1.547328 -0.179145 5 6 0 -1.405593 0.428305 0.589452 6 1 0 -1.006303 1.128872 1.290575 7 6 0 1.415678 0.425398 0.585847 8 1 0 1.011582 1.128006 1.282829 9 8 0 2.777905 0.525706 0.590088 10 8 0 -2.765348 0.543557 0.567048 11 6 0 1.111222 0.891218 -2.140376 12 6 0 -1.174161 1.015063 -2.092043 13 8 0 -0.068514 0.399735 -2.679569 14 8 0 -2.274139 0.856721 -2.518106 15 8 0 2.175151 0.621955 -2.609670 16 6 0 0.729014 1.718774 -0.971229 17 1 0 1.406780 2.465459 -0.621284 18 6 0 -0.658565 1.786937 -0.945269 19 1 0 -1.246115 2.575184 -0.531724 20 6 0 -3.602375 -0.481892 -0.026926 21 1 0 -3.357565 -0.637320 -1.063517 22 1 0 -3.513970 -1.405098 0.531340 23 1 0 -4.605805 -0.100383 0.056930 24 6 0 3.613937 -0.499117 -0.007493 25 1 0 3.432374 -1.458134 0.460139 26 1 0 3.442613 -0.546449 -1.068734 27 1 0 4.625627 -0.188038 0.192043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070763 0.000000 3 C 1.379433 2.111515 0.000000 4 H 2.110140 2.398761 1.070885 0.000000 5 C 1.381805 2.126188 2.406201 3.356929 0.000000 6 H 2.135292 3.057889 2.708121 3.765373 1.068551 7 C 2.413276 3.363190 1.385996 2.127098 2.821275 8 H 2.708618 3.765952 2.131712 3.054387 2.610190 9 O 3.695388 4.550551 2.448596 2.717990 4.184633 10 O 2.441543 2.712394 3.687026 4.542166 1.364814 11 C 3.377257 3.879409 2.896022 3.130550 3.741739 12 C 2.928571 3.183311 3.444255 3.981068 2.754680 13 O 3.174176 3.351163 3.211687 3.412549 3.532009 14 O 3.534935 3.507240 4.338398 4.827127 3.254969 15 O 4.246772 4.681444 3.476436 3.401384 4.805581 16 C 3.051103 3.865860 2.708236 3.393247 2.942377 17 H 3.891059 4.797904 3.361098 4.042502 3.677679 18 C 2.751022 3.452818 3.069479 3.892113 2.181582 19 H 3.407772 4.128085 3.884328 4.805180 2.427254 20 C 2.931654 2.628404 4.305450 4.918873 2.456467 21 H 2.966204 2.494294 4.251968 4.728332 2.770930 22 H 2.925895 2.426634 4.271213 4.766674 2.794636 23 H 3.964864 3.704095 5.332234 5.985444 3.287012 24 C 4.315585 4.929705 2.942395 2.639752 5.139274 25 H 4.198186 4.680088 2.853785 2.326402 5.194353 26 H 4.335703 4.829133 3.052803 2.614289 5.215825 27 H 5.340593 5.993797 3.970387 3.706589 6.075643 6 7 8 9 10 6 H 0.000000 7 C 2.618684 0.000000 8 H 2.017900 1.068988 0.000000 9 O 3.895475 1.365922 1.990617 0.000000 10 O 1.990056 4.182738 3.888332 5.543330 0.000000 11 C 4.038789 2.782441 3.432832 3.219761 4.741182 12 C 3.388692 3.771746 4.022436 4.801263 3.134479 13 O 4.144047 3.586980 4.171041 4.336891 4.223046 14 O 4.023372 4.841003 5.031567 5.940841 3.139670 15 O 5.058707 3.290405 4.094085 3.257457 5.874199 16 C 2.911196 2.137479 2.347260 2.838852 3.994746 17 H 3.356284 2.370463 2.360214 2.666467 4.744733 18 C 2.356474 2.915577 2.861468 3.969553 2.876044 19 H 2.338825 3.599401 3.237919 4.653124 2.764575 20 C 3.327155 5.136100 5.059232 6.488755 1.450850 21 H 3.766910 5.160777 5.264139 6.459956 2.098554 22 H 3.644973 5.258813 5.240417 6.581728 2.087813 23 H 3.998670 6.067492 5.879354 7.429363 2.015480 24 C 5.067736 2.457463 3.329371 1.451315 6.489418 25 H 5.204237 2.762347 3.636644 2.093045 6.513828 26 H 5.307155 2.791163 3.774065 2.083997 6.511734 27 H 5.887246 3.291680 3.997888 2.020383 7.436556 11 12 13 14 15 11 C 0.000000 12 C 2.289247 0.000000 13 O 1.387106 1.395087 0.000000 14 O 3.406544 1.190190 2.258248 0.000000 15 O 1.193601 3.411797 2.255726 4.456420 0.000000 16 C 1.482511 2.318083 2.300943 3.486386 2.445161 17 H 2.207539 3.305759 3.268064 4.442424 2.818258 18 C 2.315759 1.475371 2.297887 2.439097 3.486740 19 H 3.313691 2.207658 3.276059 2.820579 4.453990 20 C 5.345101 3.521620 4.505769 3.124431 6.424084 21 H 4.844183 2.924976 3.808538 2.349850 5.881097 22 H 5.814080 4.267788 5.043661 3.994010 6.807420 23 H 6.204501 4.199820 5.322176 3.603266 7.322151 24 C 3.570126 5.437276 4.637712 6.543005 3.177771 25 H 4.203555 5.818118 5.056250 6.840525 3.915495 26 H 2.941205 4.979968 3.977193 6.062245 2.312166 27 H 4.353850 6.348389 5.534130 7.486200 3.809267 16 17 18 19 20 16 C 0.000000 17 H 1.067411 0.000000 18 C 1.389494 2.197956 0.000000 19 H 2.197211 2.656674 1.066569 0.000000 20 C 4.949300 5.842241 3.828441 3.892621 0.000000 21 H 4.718032 5.702788 3.629821 3.880877 1.076387 22 H 5.478978 6.365809 4.530209 4.702756 1.082490 23 H 5.729462 6.572268 4.488550 4.335054 1.076779 24 C 3.764387 3.746597 4.935558 5.774622 7.216359 25 H 4.410183 4.546107 5.407535 6.256174 7.118847 26 H 3.536152 3.662843 4.720126 5.658370 7.121895 27 H 4.491406 4.250120 5.754710 6.529670 8.236159 21 22 23 24 25 21 H 0.000000 22 H 1.776939 0.000000 23 H 1.761195 1.766197 0.000000 24 C 7.052384 7.205428 8.229660 0.000000 25 H 7.007035 6.946911 8.162009 1.082293 0.000000 26 H 6.800787 7.189684 8.138988 1.076023 1.780091 27 H 8.093803 8.237074 9.232837 1.077080 1.763199 26 27 26 H 0.000000 27 H 1.765656 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.656894 1.274130 -0.747123 2 1 0 1.159059 1.158087 -1.685685 3 6 0 -0.722430 1.263847 -0.733157 4 1 0 -1.239527 1.140400 -1.662762 5 6 0 1.385839 1.247736 0.426473 6 1 0 0.990852 1.672382 1.323948 7 6 0 -1.435008 1.207202 0.454280 8 1 0 -1.026664 1.638112 1.343273 9 8 0 -2.795550 1.159649 0.565666 10 8 0 2.747324 1.206853 0.512523 11 6 0 -1.098976 -1.515361 -0.011241 12 6 0 1.187486 -1.479834 0.095898 13 8 0 0.078030 -1.845779 -0.666637 14 8 0 2.288750 -1.814702 -0.206814 15 8 0 -2.162568 -1.883575 -0.408576 16 6 0 -0.714893 -0.680480 1.152070 17 1 0 -1.384449 -0.606240 1.980048 18 6 0 0.673265 -0.659780 1.209365 19 1 0 1.268883 -0.522177 2.083365 20 6 0 3.574114 0.996634 -0.661016 21 1 0 3.336350 0.066502 -1.147772 22 1 0 3.466761 1.827464 -1.346568 23 1 0 4.582387 0.963195 -0.284557 24 6 0 -3.641518 0.923229 -0.589651 25 1 0 -3.478668 1.684013 -1.342011 26 1 0 -3.461360 -0.060281 -0.987238 27 1 0 -4.650160 0.995028 -0.218723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0291646 0.4944344 0.3872349 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8290331088 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630521768 A.U. after 13 cycles Convg = 0.5239D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001493869 0.000250957 0.001034126 2 1 0.000001726 0.000197790 -0.000120797 3 6 0.000747761 -0.000183599 -0.000704607 4 1 -0.000065631 0.000038853 -0.000144599 5 6 -0.003194025 0.001535809 0.000185306 6 1 0.000738961 -0.000751955 -0.000087779 7 6 -0.000584182 -0.000297436 -0.000204389 8 1 -0.000239457 0.000056034 -0.000267481 9 8 0.000468879 -0.000482116 0.000647093 10 8 0.000821332 -0.000319348 -0.001346175 11 6 -0.000633570 0.000402016 0.001039711 12 6 0.005655928 0.000512490 0.002869437 13 8 -0.000559461 -0.000128307 -0.000384272 14 8 -0.007615720 -0.000841634 -0.002963604 15 8 0.002797005 -0.000768053 -0.000801371 16 6 -0.000172354 0.001141915 0.000090329 17 1 -0.000165768 0.000009717 0.000130452 18 6 0.001090388 -0.000239353 0.000758781 19 1 -0.000247636 -0.000097445 -0.000279096 20 6 -0.000678567 -0.000623625 0.000561997 21 1 0.000451277 0.000925430 0.000616693 22 1 -0.000245153 0.000002141 -0.000009161 23 1 -0.000132563 -0.000239342 -0.000165597 24 6 0.000061609 0.000032521 -0.000715782 25 1 0.000272674 0.000004913 -0.000037933 26 1 0.000058107 -0.000563442 0.000353145 27 1 -0.000125428 0.000425068 -0.000054425 ------------------------------------------------------------------- Cartesian Forces: Max 0.007615720 RMS 0.001355497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006707676 RMS 0.000586309 Search for a saddle point. Step number 67 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06118 -0.00171 0.00060 0.00179 0.00268 Eigenvalues --- 0.00284 0.00697 0.00926 0.01294 0.01518 Eigenvalues --- 0.01725 0.01839 0.01969 0.02076 0.02110 Eigenvalues --- 0.02523 0.02875 0.03090 0.03309 0.03767 Eigenvalues --- 0.03813 0.04200 0.04510 0.04631 0.04792 Eigenvalues --- 0.04825 0.05032 0.05229 0.05321 0.05561 Eigenvalues --- 0.05969 0.06051 0.07223 0.08422 0.08818 Eigenvalues --- 0.09525 0.10635 0.10942 0.11336 0.11797 Eigenvalues --- 0.12204 0.12745 0.14342 0.14527 0.14721 Eigenvalues --- 0.15452 0.16191 0.16617 0.17691 0.18034 Eigenvalues --- 0.20993 0.24037 0.27439 0.31794 0.33241 Eigenvalues --- 0.34332 0.34755 0.36469 0.36775 0.39037 Eigenvalues --- 0.40042 0.40072 0.40182 0.40378 0.40576 Eigenvalues --- 0.40665 0.40782 0.40962 0.41195 0.41661 Eigenvalues --- 0.45328 0.50543 0.54487 0.69568 0.79258 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 -0.53432 -0.52612 -0.16751 0.16268 0.14523 D33 D8 D11 D82 R26 1 -0.14280 -0.13669 0.13534 -0.13195 -0.12135 RFO step: Lambda0=2.999999745D-06 Lambda=-1.90123397D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.04054480 RMS(Int)= 0.00248257 Iteration 2 RMS(Cart)= 0.00238463 RMS(Int)= 0.00130858 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00130857 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02345 -0.00011 0.00000 0.00035 0.00035 2.02380 R2 2.60675 0.00044 0.00000 -0.00439 -0.00368 2.60307 R3 2.61123 0.00095 0.00000 0.01373 0.01380 2.62504 R4 2.02368 -0.00001 0.00000 -0.00035 -0.00035 2.02333 R5 2.61915 -0.00034 0.00000 -0.00288 -0.00220 2.61695 R6 2.01927 -0.00027 0.00000 -0.00002 -0.00002 2.01925 R7 2.57912 -0.00030 0.00000 -0.00691 -0.00591 2.57322 R8 4.12259 -0.00053 0.00000 -0.06885 -0.06853 4.05407 R9 2.02009 -0.00005 0.00000 -0.00081 -0.00081 2.01928 R10 2.58122 0.00047 0.00000 -0.00210 -0.00158 2.57964 R11 4.03925 -0.00013 0.00000 0.03482 0.03482 4.07407 R12 2.74259 -0.00005 0.00000 0.00053 0.00133 2.74392 R13 2.74171 -0.00007 0.00000 0.00086 0.00246 2.74417 R14 2.62125 0.00116 0.00000 0.01818 0.01850 2.63975 R15 2.25558 0.00242 0.00000 0.00262 0.00438 2.25996 R16 2.80154 0.00038 0.00000 -0.00677 -0.00589 2.79565 R17 5.55807 0.00027 0.00000 0.01169 0.01060 5.56867 R18 2.63633 0.00062 0.00000 -0.01035 -0.01018 2.62616 R19 2.24913 0.00671 0.00000 0.02273 0.02676 2.27589 R20 2.78805 0.00035 0.00000 0.00838 0.01004 2.79809 R21 5.52740 0.00083 0.00000 0.04130 0.03951 5.56692 R22 4.44057 -0.00087 0.00000 -0.03878 -0.03613 4.40444 R23 4.36936 -0.00069 0.00000 0.00482 0.00645 4.37581 R24 2.01711 -0.00006 0.00000 -0.00112 -0.00112 2.01599 R25 2.62576 0.00075 0.00000 0.00699 0.00597 2.63174 R26 6.68236 0.00087 0.00000 0.13783 0.13607 6.81843 R27 2.01552 -0.00004 0.00000 0.00094 0.00094 2.01646 R28 6.85937 0.00070 0.00000 -0.06031 -0.06426 6.79511 R29 2.03408 -0.00029 0.00000 -0.00359 -0.00327 2.03080 R30 2.04561 -0.00003 0.00000 -0.00083 -0.00083 2.04478 R31 2.03482 0.00003 0.00000 0.00015 0.00015 2.03497 R32 2.04524 -0.00007 0.00000 -0.00020 -0.00020 2.04504 R33 2.03339 -0.00049 0.00000 -0.00218 -0.00173 2.03166 R34 2.03539 -0.00001 0.00000 -0.00009 -0.00009 2.03530 A1 2.06804 -0.00033 0.00000 -0.00532 -0.00557 2.06248 A2 2.08862 -0.00051 0.00000 -0.01066 -0.01065 2.07797 A3 2.11618 0.00083 0.00000 0.01365 0.01362 2.12980 A4 2.06565 0.00014 0.00000 0.00237 0.00186 2.06751 A5 2.12124 -0.00036 0.00000 -0.00645 -0.00576 2.11548 A6 2.08374 0.00024 0.00000 0.00557 0.00521 2.08895 A7 2.10686 -0.00068 0.00000 -0.02709 -0.02731 2.07955 A8 2.18997 0.00043 0.00000 0.00345 0.00379 2.19376 A9 1.72054 -0.00064 0.00000 -0.00900 -0.00954 1.71100 A10 1.90466 0.00031 0.00000 0.01258 0.01268 1.91734 A11 1.49606 0.00016 0.00000 0.02268 0.02265 1.51871 A12 1.85148 0.00032 0.00000 0.01222 0.01145 1.86293 A13 2.09395 -0.00007 0.00000 -0.00108 -0.00104 2.09292 A14 2.19369 0.00005 0.00000 -0.00022 -0.00001 2.19368 A15 1.71385 -0.00017 0.00000 -0.00067 -0.00124 1.71261 A16 1.90361 0.00006 0.00000 0.00381 0.00401 1.90762 A17 1.52660 -0.00002 0.00000 -0.01702 -0.01708 1.50952 A18 1.85272 0.00011 0.00000 0.01027 0.00986 1.86258 A19 2.11924 0.00013 0.00000 0.00666 0.00737 2.12661 A20 2.11978 0.00053 0.00000 0.00599 0.00635 2.12613 A21 2.12391 0.00008 0.00000 0.00107 0.00117 2.12508 A22 1.85988 -0.00038 0.00000 -0.00491 -0.00483 1.85505 A23 2.26868 0.00030 0.00000 -0.07815 -0.07865 2.19004 A24 2.29936 0.00030 0.00000 0.00382 0.00363 2.30299 A25 2.12119 -0.00030 0.00000 0.00487 0.00625 2.12744 A26 1.85577 -0.00010 0.00000 0.00260 0.00210 1.85787 A27 2.08348 0.00045 0.00000 0.09989 0.09877 2.18225 A28 2.30613 0.00041 0.00000 -0.00740 -0.00830 2.29783 A29 1.93271 0.00020 0.00000 0.00266 0.00277 1.93548 A30 1.72530 -0.00031 0.00000 -0.03924 -0.04008 1.68523 A31 1.55127 0.00015 0.00000 0.01306 0.01403 1.56530 A32 1.91440 0.00003 0.00000 -0.00626 -0.00705 1.90735 A33 0.90961 -0.00006 0.00000 -0.02180 -0.02140 0.88821 A34 2.07754 0.00001 0.00000 0.00858 0.00862 2.08616 A35 1.87504 0.00025 0.00000 0.00601 0.00595 1.88099 A36 2.20638 -0.00022 0.00000 0.00043 0.00027 2.20665 A37 1.54068 0.00001 0.00000 0.05508 0.05500 1.59568 A38 2.49521 0.00020 0.00000 -0.05886 -0.05869 2.43653 A39 1.67229 -0.00007 0.00000 0.02192 0.02069 1.69298 A40 1.90133 0.00031 0.00000 0.01558 0.01522 1.91655 A41 1.56966 -0.00020 0.00000 -0.00493 -0.00418 1.56548 A42 0.86633 -0.00011 0.00000 0.01196 0.01205 0.87837 A43 1.88473 0.00004 0.00000 -0.00494 -0.00455 1.88018 A44 2.08922 -0.00005 0.00000 -0.01212 -0.01273 2.07649 A45 2.20634 -0.00001 0.00000 0.00187 0.00184 2.20818 A46 2.35911 0.00037 0.00000 0.07159 0.07116 2.43027 A47 1.66756 -0.00034 0.00000 -0.06592 -0.06592 1.60163 A48 1.94454 -0.00032 0.00000 -0.02065 -0.02374 1.92080 A49 1.92254 -0.00001 0.00000 0.00487 0.00661 1.92915 A50 1.82897 0.00047 0.00000 0.00520 0.00548 1.83446 A51 1.93364 0.00021 0.00000 0.01054 0.01018 1.94381 A52 1.91570 -0.00024 0.00000 0.00056 0.00232 1.91802 A53 1.91571 -0.00011 0.00000 -0.00082 -0.00114 1.91457 A54 2.01179 0.00010 0.00000 0.02739 0.02622 2.03801 A55 0.72681 0.00138 0.00000 0.01394 0.01577 0.74258 A56 2.22582 0.00108 0.00000 0.08813 0.08423 2.31006 A57 1.61211 0.00006 0.00000 0.01309 0.01515 1.62726 A58 1.92961 -0.00002 0.00000 -0.00292 -0.00225 1.92735 A59 1.92350 0.00020 0.00000 0.01011 0.00911 1.93261 A60 1.83471 -0.00017 0.00000 -0.00726 -0.00728 1.82742 A61 1.93955 -0.00010 0.00000 0.00297 0.00251 1.94206 A62 1.91076 0.00007 0.00000 0.00379 0.00370 1.91445 A63 1.92300 0.00002 0.00000 -0.00732 -0.00638 1.91662 A64 2.05336 -0.00014 0.00000 -0.03047 -0.03052 2.02284 A65 0.75832 0.00048 0.00000 -0.02400 -0.02336 0.73496 A66 2.37798 0.00035 0.00000 -0.06034 -0.06222 2.31576 A67 1.63766 -0.00011 0.00000 -0.02048 -0.01961 1.61805 D1 -0.00039 -0.00006 0.00000 0.00237 0.00224 0.00186 D2 2.97050 0.00006 0.00000 0.01301 0.01180 2.98230 D3 -2.98741 0.00009 0.00000 0.02060 0.02150 -2.96591 D4 -0.01652 0.00022 0.00000 0.03125 0.03106 0.01454 D5 2.78418 0.00026 0.00000 0.00109 0.00137 2.78555 D6 0.11287 0.00006 0.00000 0.02852 0.02704 0.13991 D7 -1.92641 -0.00003 0.00000 0.01822 0.01808 -1.90833 D8 -0.51378 0.00012 0.00000 -0.01686 -0.01758 -0.53136 D9 3.09810 -0.00008 0.00000 0.01057 0.00808 3.10619 D10 1.05882 -0.00017 0.00000 0.00028 -0.00087 1.05794 D11 0.52766 -0.00029 0.00000 -0.01941 -0.01859 0.50907 D12 -3.11172 -0.00018 0.00000 -0.01205 -0.00993 -3.12165 D13 -1.07468 -0.00015 0.00000 0.00099 0.00218 -1.07250 D14 -2.78636 -0.00017 0.00000 -0.00897 -0.00925 -2.79561 D15 -0.14256 -0.00006 0.00000 -0.00161 -0.00059 -0.14315 D16 1.89448 -0.00003 0.00000 0.01143 0.01151 1.90599 D17 -0.15429 0.00048 0.00000 -0.00568 -0.00512 -0.15941 D18 -2.87086 0.00053 0.00000 0.02800 0.02753 -2.84332 D19 1.82379 0.00014 0.00000 -0.00493 -0.00554 1.81825 D20 1.08234 0.00045 0.00000 -0.04820 -0.04744 1.03491 D21 -0.86005 0.00036 0.00000 -0.05557 -0.05516 -0.91521 D22 -3.10880 0.00038 0.00000 -0.05973 -0.05957 3.11482 D23 1.47548 0.00064 0.00000 0.02420 0.02406 1.49954 D24 -3.09871 -0.00022 0.00000 -0.07264 -0.07215 3.11232 D25 1.24208 -0.00031 0.00000 -0.08001 -0.07987 1.16220 D26 -1.00667 -0.00030 0.00000 -0.08417 -0.08428 -1.09095 D27 -2.70558 -0.00003 0.00000 -0.00024 -0.00065 -2.70623 D28 -1.20175 0.00015 0.00000 -0.05299 -0.05195 -1.25370 D29 3.13903 0.00006 0.00000 -0.06036 -0.05967 3.07936 D30 0.89029 0.00007 0.00000 -0.06452 -0.06408 0.82621 D31 -0.80862 0.00034 0.00000 0.01941 0.01955 -0.78907 D32 0.19589 0.00001 0.00000 -0.02154 -0.02221 0.17367 D33 2.88451 0.00007 0.00000 -0.01589 -0.01541 2.86911 D34 -1.77641 0.00010 0.00000 -0.02976 -0.02944 -1.80584 D35 -0.98830 -0.00004 0.00000 -0.04864 -0.04848 -1.03679 D36 -3.06917 -0.00005 0.00000 -0.05700 -0.05679 -3.12596 D37 0.96984 0.00011 0.00000 -0.06161 -0.06142 0.90842 D38 -1.52134 -0.00015 0.00000 0.00267 0.00272 -1.51862 D39 -3.08142 0.00004 0.00000 -0.04513 -0.04510 -3.12653 D40 1.12090 0.00003 0.00000 -0.05348 -0.05341 1.06749 D41 -1.12328 0.00019 0.00000 -0.05809 -0.05804 -1.18132 D42 2.66873 -0.00007 0.00000 0.00618 0.00610 2.67482 D43 1.29715 -0.00002 0.00000 -0.04469 -0.04473 1.25242 D44 -0.78372 -0.00003 0.00000 -0.05305 -0.05304 -0.83675 D45 -3.02790 0.00014 0.00000 -0.05766 -0.05766 -3.08556 D46 0.76411 -0.00013 0.00000 0.00662 0.00647 0.77058 D47 -1.02594 -0.00022 0.00000 -0.01408 -0.01495 -1.04089 D48 1.12515 -0.00022 0.00000 -0.00534 -0.00699 1.11816 D49 -3.08630 -0.00019 0.00000 -0.01295 -0.01406 -3.10036 D50 -1.02316 -0.00021 0.00000 -0.05057 -0.04788 -1.07104 D51 1.13006 -0.00017 0.00000 -0.04802 -0.04676 1.08329 D52 -3.09369 -0.00004 0.00000 -0.04368 -0.04171 -3.13539 D53 -2.98078 0.00005 0.00000 -0.00825 -0.00921 -2.99000 D54 0.16938 -0.00008 0.00000 -0.00649 -0.00682 0.16257 D55 2.27301 0.00000 0.00000 0.01116 0.01096 2.28397 D56 1.89102 0.00010 0.00000 -0.01822 -0.01903 1.87199 D57 -2.75747 0.00009 0.00000 -0.02364 -0.02415 -2.78163 D58 -0.09813 0.00011 0.00000 0.00296 0.00313 -0.09500 D59 -1.24080 -0.00005 0.00000 -0.01618 -0.01626 -1.25706 D60 0.39390 -0.00005 0.00000 -0.02160 -0.02139 0.37251 D61 3.05324 -0.00004 0.00000 0.00500 0.00590 3.05914 D62 -1.92621 0.00030 0.00000 -0.06383 -0.06327 -1.98949 D63 2.98333 -0.00027 0.00000 0.00300 0.00396 2.98729 D64 -0.17189 0.00002 0.00000 0.00762 0.00802 -0.16387 D65 -2.27024 -0.00001 0.00000 0.00271 0.00323 -2.26701 D66 -1.85149 -0.00029 0.00000 -0.02996 -0.02951 -1.88099 D67 0.10484 0.00003 0.00000 -0.00576 -0.00600 0.09884 D68 2.80409 -0.00001 0.00000 -0.03527 -0.03460 2.76949 D69 1.27444 0.00004 0.00000 -0.02450 -0.02471 1.24973 D70 -3.05241 0.00035 0.00000 -0.00030 -0.00121 -3.05362 D71 -0.35316 0.00032 0.00000 -0.02981 -0.02981 -0.38297 D72 2.16338 -0.00044 0.00000 -0.11081 -0.11021 2.05317 D73 -0.06617 0.00023 0.00000 0.07662 0.07654 0.01038 D74 -1.86291 0.00016 0.00000 0.04744 0.04861 -1.81429 D75 1.75896 0.00021 0.00000 0.08421 0.08493 1.84389 D76 -0.96053 0.00022 0.00000 0.06961 0.07068 -0.88985 D77 1.79224 0.00000 0.00000 0.03170 0.03045 1.82269 D78 -0.00450 -0.00006 0.00000 0.00252 0.00252 -0.00198 D79 -2.66582 -0.00001 0.00000 0.03930 0.03883 -2.62698 D80 0.89787 -0.00001 0.00000 0.02469 0.02459 0.92246 D81 -1.87745 0.00012 0.00000 0.06394 0.06332 -1.81413 D82 2.60899 0.00005 0.00000 0.03476 0.03539 2.64439 D83 -0.05232 0.00010 0.00000 0.07154 0.07171 0.01938 D84 -2.77182 0.00011 0.00000 0.05693 0.05746 -2.71436 D85 0.85034 0.00005 0.00000 0.06294 0.06201 0.91235 D86 -0.94640 -0.00002 0.00000 0.03376 0.03408 -0.91232 D87 2.67547 0.00003 0.00000 0.07053 0.07040 2.74587 D88 -0.04403 0.00004 0.00000 0.05592 0.05615 0.01212 D89 2.86102 -0.00014 0.00000 0.07497 0.07695 2.93797 D90 -0.47041 -0.00013 0.00000 -0.01651 -0.01760 -0.48802 D91 -1.85268 0.00004 0.00000 0.04930 0.05094 -1.80174 D92 1.09908 0.00005 0.00000 -0.04218 -0.04361 1.05546 D93 1.61858 0.00015 0.00000 0.04941 0.05184 1.67042 D94 -1.71285 0.00016 0.00000 -0.04207 -0.04271 -1.75557 D95 -3.07956 -0.00038 0.00000 0.11035 0.10803 -2.97153 D96 0.57547 -0.00024 0.00000 -0.04831 -0.04681 0.52867 D97 -1.76227 -0.00038 0.00000 0.07223 0.06946 -1.69281 D98 1.89276 -0.00025 0.00000 -0.08644 -0.08537 1.80739 D99 1.71693 -0.00038 0.00000 0.05808 0.05643 1.77336 D100 -0.91122 -0.00025 0.00000 -0.10059 -0.09840 -1.00962 D101 0.01387 0.00029 0.00000 0.09754 0.09542 0.10930 D102 -0.38453 -0.00109 0.00000 0.13254 0.13817 -0.24637 D103 0.03963 0.00010 0.00000 0.04313 0.04095 0.08058 D104 -2.13302 0.00037 0.00000 0.09836 0.09656 -2.03646 D105 -2.53142 -0.00101 0.00000 0.13335 0.13930 -2.39212 D106 -2.10725 0.00018 0.00000 0.04394 0.04208 -2.06517 D107 2.03172 0.00053 0.00000 0.09213 0.08971 2.12143 D108 1.63331 -0.00085 0.00000 0.12713 0.13245 1.76577 D109 2.05748 0.00033 0.00000 0.03772 0.03523 2.09271 D110 -0.21547 0.00001 0.00000 0.04191 0.04292 -0.17255 D111 0.06199 0.00023 0.00000 0.08566 0.08275 0.14474 D112 -0.12678 0.00007 0.00000 0.01159 0.01271 -0.11407 D113 1.92981 0.00006 0.00000 0.04730 0.04822 1.97803 D114 2.20728 0.00028 0.00000 0.09106 0.08805 2.29532 D115 2.01850 0.00012 0.00000 0.01698 0.01801 2.03651 D116 -2.23235 0.00009 0.00000 0.04910 0.05022 -2.18212 D117 -1.95488 0.00031 0.00000 0.09286 0.09005 -1.86483 D118 -2.14366 0.00015 0.00000 0.01879 0.02001 -2.12365 Item Value Threshold Converged? Maximum Force 0.006708 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.216892 0.001800 NO RMS Displacement 0.040319 0.001200 NO Predicted change in Energy=-7.946880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694206 -0.684439 0.223193 2 1 0 -1.214553 -1.517315 -0.203986 3 6 0 0.683110 -0.703094 0.212233 4 1 0 1.178513 -1.546464 -0.223316 5 6 0 -1.412813 0.450281 0.577650 6 1 0 -0.991845 1.133701 1.282990 7 6 0 1.418736 0.413181 0.573532 8 1 0 1.018142 1.110578 1.277079 9 8 0 2.780856 0.503095 0.574766 10 8 0 -2.769766 0.563741 0.576936 11 6 0 1.157517 0.943642 -2.112591 12 6 0 -1.137526 0.953394 -2.113120 13 8 0 0.003408 0.395609 -2.677404 14 8 0 -2.236286 0.741946 -2.558629 15 8 0 2.244364 0.717888 -2.557583 16 6 0 0.710091 1.754121 -0.958667 17 1 0 1.346828 2.519369 -0.575184 18 6 0 -0.682555 1.759204 -0.957224 19 1 0 -1.314350 2.535687 -0.587710 20 6 0 -3.623643 -0.463507 0.007377 21 1 0 -3.415022 -0.576721 -1.040737 22 1 0 -3.498140 -1.398331 0.537649 23 1 0 -4.628350 -0.100819 0.143942 24 6 0 3.617161 -0.526501 -0.015898 25 1 0 3.442927 -1.478515 0.468298 26 1 0 3.449284 -0.591488 -1.075829 27 1 0 4.626223 -0.201740 0.174686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070946 0.000000 3 C 1.377486 2.106494 0.000000 4 H 2.109391 2.393321 1.070700 0.000000 5 C 1.389109 2.126429 2.420061 3.368012 0.000000 6 H 2.125416 3.047718 2.706623 3.763335 1.068541 7 C 2.406664 3.356421 1.384830 2.129057 2.831795 8 H 2.695347 3.752906 2.129683 3.055613 2.614333 9 O 3.689160 4.544426 2.446807 2.721237 4.194002 10 O 2.447660 2.712807 3.695975 4.547777 1.361689 11 C 3.396382 3.914818 2.888184 3.125769 3.753318 12 C 2.887453 3.123320 3.386138 3.896753 2.751208 13 O 3.172796 3.355668 3.165304 3.342913 3.550218 14 O 3.485846 3.419436 4.276528 4.727722 3.255676 15 O 4.281872 4.743380 3.482612 3.422299 4.824546 16 C 3.052117 3.869896 2.722065 3.413799 2.926941 17 H 3.881702 4.795131 3.383019 4.084500 3.636725 18 C 2.713837 3.403817 3.048866 3.863889 2.145319 19 H 3.378069 4.072349 3.888375 4.796989 2.390957 20 C 2.945673 2.637973 4.318274 4.928156 2.459267 21 H 3.001993 2.535140 4.287259 4.765411 2.771778 22 H 2.910425 2.403945 4.251129 4.740474 2.787034 23 H 3.977987 3.712348 5.345933 5.995366 3.291123 24 C 4.320879 4.935843 2.948200 2.651481 5.158201 25 H 4.219776 4.705910 2.878097 2.368653 5.225938 26 H 4.343340 4.834112 3.053404 2.606752 5.240158 27 H 5.342501 5.999066 3.975035 3.722014 6.087484 6 7 8 9 10 6 H 0.000000 7 C 2.614074 0.000000 8 H 2.010129 1.068558 0.000000 9 O 3.890054 1.365085 1.992345 0.000000 10 O 1.996089 4.191209 3.890692 5.550954 0.000000 11 C 4.023163 2.750433 3.396639 3.170363 4.775084 12 C 3.404011 3.747587 4.020580 4.772967 3.170557 13 O 4.149702 3.545708 4.144732 4.278128 4.278960 14 O 4.057110 4.824697 5.043793 5.920044 3.185612 15 O 5.039439 3.252444 4.045054 3.185211 5.915274 16 C 2.882105 2.155906 2.346828 2.864359 3.985534 17 H 3.292761 2.400155 2.350235 2.728403 4.700873 18 C 2.346374 2.927527 2.881874 3.989990 2.852933 19 H 2.359892 3.650106 3.308912 4.717361 2.713523 20 C 3.332360 5.149243 5.063206 6.501835 1.452151 21 H 3.767896 5.191434 5.279412 6.493440 2.081796 22 H 3.639813 5.240090 5.219022 6.560686 2.093275 23 H 4.005700 6.084077 5.885096 7.446251 2.020756 24 C 5.068167 2.462418 3.332674 1.452018 6.506375 25 H 5.211008 2.772533 3.638285 2.091998 6.540656 26 H 5.316383 2.802298 3.787301 2.090304 6.537795 27 H 5.880002 3.290163 3.994458 2.015498 7.446369 11 12 13 14 15 11 C 0.000000 12 C 2.295064 0.000000 13 O 1.396897 1.389703 0.000000 14 O 3.428925 1.204351 2.269424 0.000000 15 O 1.195918 3.419092 2.267179 4.480714 0.000000 16 C 1.479394 2.321124 2.301959 3.502215 2.446285 17 H 2.209610 3.315048 3.276349 4.464526 2.825033 18 C 2.320749 1.480684 2.299774 2.452222 3.494616 19 H 3.312098 2.204947 3.268523 2.819928 4.455249 20 C 5.416071 3.561586 4.593652 3.156306 6.512160 21 H 4.936445 2.945886 3.912770 2.330730 6.000457 22 H 5.846687 4.257896 5.080909 3.969887 6.858221 23 H 6.297546 4.288536 5.446065 3.706226 7.429853 24 C 3.550675 5.403284 4.581824 6.506710 3.145352 25 H 4.213186 5.792966 5.023751 6.807804 3.926410 26 H 2.946812 4.949895 3.925998 6.025151 2.315577 27 H 4.309926 6.307867 5.464582 7.446850 3.739554 16 17 18 19 20 16 C 0.000000 17 H 1.066817 0.000000 18 C 1.392656 2.200500 0.000000 19 H 2.201548 2.661258 1.067066 0.000000 20 C 4.963100 5.826020 3.810630 3.831726 0.000000 21 H 4.738789 5.698924 3.595817 3.782213 1.074655 22 H 5.466820 6.329336 4.486892 4.638089 1.082051 23 H 5.758081 6.563938 4.499061 4.297565 1.076860 24 C 3.813280 3.839862 4.959647 5.832990 7.241116 25 H 4.467053 4.633095 5.434570 6.313530 7.153958 26 H 3.608156 3.787928 4.755199 5.719239 7.156536 27 H 4.521722 4.326797 5.771451 6.585223 8.255713 21 22 23 24 25 21 H 0.000000 22 H 1.781363 0.000000 23 H 1.761281 1.765196 0.000000 24 C 7.106646 7.189855 8.258038 0.000000 25 H 7.079681 6.941877 8.194435 1.082189 0.000000 26 H 6.864411 7.177813 8.183933 1.075109 1.780782 27 H 8.141221 8.220027 9.255174 1.077032 1.765376 26 27 26 H 0.000000 27 H 1.760930 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.690587 1.251522 -0.734947 2 1 0 1.202618 1.123479 -1.666803 3 6 0 -0.686862 1.246721 -0.743768 4 1 0 -1.190652 1.113789 -1.679141 5 6 0 1.419884 1.211826 0.446651 6 1 0 1.006645 1.651818 1.328366 7 6 0 -1.411881 1.218923 0.435778 8 1 0 -1.003475 1.652976 1.322694 9 8 0 -2.773165 1.189797 0.533324 10 8 0 2.777762 1.174301 0.541287 11 6 0 -1.152940 -1.491609 0.047390 12 6 0 1.142093 -1.494303 0.035748 13 8 0 -0.005061 -1.843322 -0.666747 14 8 0 2.237841 -1.844541 -0.320805 15 8 0 -2.242831 -1.837611 -0.302809 16 6 0 -0.695576 -0.669739 1.189299 17 1 0 -1.324690 -0.560669 2.043944 18 6 0 0.697060 -0.669434 1.182029 19 1 0 1.336489 -0.576692 2.031241 20 6 0 3.621265 0.976177 -0.624041 21 1 0 3.408998 0.024106 -1.075026 22 1 0 3.489035 1.785275 -1.330236 23 1 0 4.629416 0.985801 -0.245669 24 6 0 -3.619849 0.971773 -0.625964 25 1 0 -3.452621 1.743186 -1.366295 26 1 0 -3.455246 -0.007206 -1.038719 27 1 0 -4.625574 1.044009 -0.247419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0357126 0.4917019 0.3863311 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.3564272949 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630365771 A.U. after 15 cycles Convg = 0.6785D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002157832 -0.001257653 -0.001512534 2 1 0.000004935 -0.000340876 -0.000047814 3 6 -0.002065013 -0.000019886 0.001233279 4 1 0.000080374 -0.000085199 0.000191072 5 6 0.006520552 -0.001262276 -0.000287841 6 1 -0.001219471 0.001053318 0.000436723 7 6 0.001105953 0.001821809 -0.000486142 8 1 0.000249514 -0.000310206 0.000517608 9 8 -0.001076483 0.000310632 -0.000453447 10 8 -0.001924372 0.000522176 0.001225847 11 6 0.000227839 0.000988514 -0.000719441 12 6 -0.013445129 -0.000870220 -0.005113693 13 8 0.001470298 -0.000142069 0.000197400 14 8 0.015523674 0.002170082 0.005769219 15 8 -0.003073948 -0.000052897 0.000232538 16 6 -0.000243985 -0.002150231 0.000606113 17 1 0.000015498 0.000339325 -0.000576535 18 6 -0.001320155 -0.001186135 -0.000211030 19 1 0.000415989 0.000371879 0.000123682 20 6 0.000932158 0.001026652 -0.000979510 21 1 -0.000410856 -0.001207082 -0.000676358 22 1 0.000217389 -0.000030322 -0.000066397 23 1 0.000180071 0.000368666 0.000288617 24 6 0.000530195 0.000621180 0.000275343 25 1 0.000283639 -0.000086147 -0.000158614 26 1 -0.000948528 -0.000332020 0.000044588 27 1 0.000127694 -0.000261016 0.000147328 ------------------------------------------------------------------- Cartesian Forces: Max 0.015523674 RMS 0.002698418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013804806 RMS 0.001113680 Search for a saddle point. Step number 68 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 31 32 35 41 46 47 51 53 54 55 56 58 62 63 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06170 -0.00060 0.00050 0.00161 0.00213 Eigenvalues --- 0.00257 0.00663 0.00931 0.01282 0.01486 Eigenvalues --- 0.01724 0.01833 0.01966 0.02081 0.02132 Eigenvalues --- 0.02563 0.02892 0.03020 0.03295 0.03766 Eigenvalues --- 0.03818 0.04206 0.04499 0.04650 0.04767 Eigenvalues --- 0.04830 0.05108 0.05201 0.05334 0.05598 Eigenvalues --- 0.05978 0.06029 0.07229 0.08399 0.08783 Eigenvalues --- 0.09513 0.10683 0.10878 0.11313 0.11779 Eigenvalues --- 0.12221 0.12702 0.14353 0.14526 0.14751 Eigenvalues --- 0.15425 0.16200 0.16582 0.17744 0.18046 Eigenvalues --- 0.20954 0.24008 0.27490 0.31776 0.33237 Eigenvalues --- 0.34347 0.34830 0.36540 0.36728 0.39019 Eigenvalues --- 0.40042 0.40071 0.40182 0.40376 0.40577 Eigenvalues --- 0.40666 0.40781 0.40960 0.41195 0.41654 Eigenvalues --- 0.45322 0.50557 0.54493 0.68951 0.79233 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.54165 0.52083 0.16510 -0.16100 -0.14669 D33 D8 D11 D82 R28 1 0.13930 0.13630 -0.13399 0.12701 0.12567 RFO step: Lambda0=4.727876689D-05 Lambda=-8.26237990D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04707500 RMS(Int)= 0.00381342 Iteration 2 RMS(Cart)= 0.00351455 RMS(Int)= 0.00173387 Iteration 3 RMS(Cart)= 0.00002371 RMS(Int)= 0.00173371 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00173371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02380 0.00028 0.00000 0.00016 0.00016 2.02395 R2 2.60307 -0.00112 0.00000 0.00601 0.00719 2.61026 R3 2.62504 -0.00101 0.00000 -0.01002 -0.00957 2.61547 R4 2.02333 0.00003 0.00000 0.00077 0.00077 2.02410 R5 2.61695 0.00121 0.00000 0.00116 0.00194 2.61889 R6 2.01925 0.00048 0.00000 0.00115 0.00115 2.02040 R7 2.57322 0.00128 0.00000 0.01949 0.02167 2.59489 R8 4.05407 0.00020 0.00000 -0.04414 -0.04366 4.01041 R9 2.01928 0.00004 0.00000 -0.00050 -0.00050 2.01879 R10 2.57964 -0.00063 0.00000 -0.00802 -0.00726 2.57238 R11 4.07407 -0.00031 0.00000 0.08957 0.08916 4.16323 R12 2.74392 0.00044 0.00000 -0.00072 0.00022 2.74414 R13 2.74417 0.00014 0.00000 -0.00193 0.00088 2.74505 R14 2.63975 -0.00177 0.00000 -0.00747 -0.00705 2.63270 R15 2.25996 -0.00223 0.00000 0.00101 0.00241 2.26237 R16 2.79565 -0.00060 0.00000 -0.01088 -0.01000 2.78565 R17 5.56867 -0.00030 0.00000 -0.07614 -0.07716 5.49151 R18 2.62616 -0.00031 0.00000 0.00418 0.00423 2.63038 R19 2.27589 -0.01380 0.00000 -0.02631 -0.02084 2.25506 R20 2.79809 -0.00083 0.00000 0.00778 0.00991 2.80800 R21 5.56692 -0.00197 0.00000 0.10624 0.10225 5.66917 R22 4.40444 0.00184 0.00000 0.02883 0.03416 4.43860 R23 4.37581 0.00093 0.00000 -0.02542 -0.02375 4.35206 R24 2.01599 0.00005 0.00000 -0.00072 -0.00072 2.01528 R25 2.63174 -0.00170 0.00000 -0.00935 -0.01083 2.62091 R26 6.81843 -0.00106 0.00000 0.02824 0.02649 6.84492 R27 2.01646 0.00007 0.00000 0.00066 0.00066 2.01713 R28 6.79511 -0.00135 0.00000 -0.01854 -0.02434 6.77077 R29 2.03080 0.00000 0.00000 0.00335 0.00398 2.03478 R30 2.04478 0.00002 0.00000 0.00138 0.00138 2.04616 R31 2.03497 -0.00001 0.00000 0.00117 0.00117 2.03614 R32 2.04504 -0.00004 0.00000 0.00042 0.00042 2.04547 R33 2.03166 0.00034 0.00000 0.00170 0.00245 2.03411 R34 2.03530 0.00007 0.00000 0.00011 0.00011 2.03540 A1 2.06248 0.00062 0.00000 0.00783 0.00729 2.06977 A2 2.07797 0.00102 0.00000 0.01557 0.01536 2.09334 A3 2.12980 -0.00164 0.00000 -0.02475 -0.02420 2.10560 A4 2.06751 -0.00026 0.00000 -0.00417 -0.00479 2.06272 A5 2.11548 0.00057 0.00000 0.01026 0.01110 2.12658 A6 2.08895 -0.00035 0.00000 -0.00859 -0.00909 2.07985 A7 2.07955 0.00117 0.00000 0.02274 0.02238 2.10193 A8 2.19376 -0.00093 0.00000 0.00076 0.00093 2.19469 A9 1.71100 0.00117 0.00000 0.00637 0.00476 1.71576 A10 1.91734 -0.00035 0.00000 -0.02081 -0.02012 1.89722 A11 1.51871 -0.00014 0.00000 0.01905 0.01931 1.53802 A12 1.86293 -0.00065 0.00000 -0.02739 -0.02749 1.83545 A13 2.09292 -0.00005 0.00000 0.00784 0.00776 2.10068 A14 2.19368 -0.00005 0.00000 0.00003 0.00043 2.19411 A15 1.71261 0.00029 0.00000 0.00057 -0.00059 1.71202 A16 1.90762 0.00000 0.00000 -0.00142 -0.00137 1.90625 A17 1.50952 0.00014 0.00000 -0.01762 -0.01734 1.49219 A18 1.86258 -0.00021 0.00000 0.00151 0.00138 1.86396 A19 2.12661 0.00004 0.00000 0.00065 0.00112 2.12773 A20 2.12613 -0.00078 0.00000 -0.00158 -0.00088 2.12525 A21 2.12508 -0.00078 0.00000 -0.00991 -0.00964 2.11544 A22 1.85505 0.00044 0.00000 0.00084 0.00064 1.85569 A23 2.19004 -0.00036 0.00000 -0.09220 -0.09329 2.09674 A24 2.30299 0.00033 0.00000 0.00900 0.00888 2.31188 A25 2.12744 0.00052 0.00000 -0.00227 0.00028 2.12772 A26 1.85787 -0.00015 0.00000 -0.00276 -0.00380 1.85407 A27 2.18225 -0.00071 0.00000 0.11300 0.11299 2.29524 A28 2.29783 -0.00037 0.00000 0.00495 0.00339 2.30122 A29 1.93548 -0.00031 0.00000 -0.00207 -0.00157 1.93391 A30 1.68523 0.00046 0.00000 -0.01896 -0.02002 1.66521 A31 1.56530 -0.00011 0.00000 0.00506 0.00585 1.57115 A32 1.90735 -0.00004 0.00000 -0.00887 -0.00951 1.89784 A33 0.88821 0.00017 0.00000 -0.00676 -0.00619 0.88202 A34 2.08616 -0.00009 0.00000 0.00264 0.00283 2.08899 A35 1.88099 -0.00028 0.00000 0.00647 0.00640 1.88739 A36 2.20665 0.00023 0.00000 0.00113 0.00114 2.20779 A37 1.59568 0.00002 0.00000 0.05156 0.05171 1.64739 A38 2.43653 -0.00019 0.00000 -0.05465 -0.05491 2.38161 A39 1.69298 0.00006 0.00000 0.03207 0.02903 1.72201 A40 1.91655 -0.00040 0.00000 -0.00133 -0.00103 1.91552 A41 1.56548 0.00042 0.00000 -0.01321 -0.01203 1.55344 A42 0.87837 0.00023 0.00000 0.02876 0.02954 0.90791 A43 1.88018 0.00026 0.00000 -0.00476 -0.00411 1.87607 A44 2.07649 -0.00019 0.00000 0.00081 0.00057 2.07706 A45 2.20818 -0.00014 0.00000 -0.00268 -0.00265 2.20553 A46 2.43027 -0.00040 0.00000 0.08384 0.08464 2.51491 A47 1.60163 0.00055 0.00000 -0.07999 -0.08064 1.52099 A48 1.92080 0.00022 0.00000 0.01808 0.01316 1.93397 A49 1.92915 0.00016 0.00000 0.00205 0.00415 1.93331 A50 1.83446 -0.00062 0.00000 -0.00537 -0.00432 1.83014 A51 1.94381 -0.00032 0.00000 -0.01236 -0.01185 1.93196 A52 1.91802 0.00045 0.00000 0.00470 0.00638 1.92440 A53 1.91457 0.00010 0.00000 -0.00660 -0.00707 1.90750 A54 2.03801 0.00009 0.00000 -0.02677 -0.02745 2.01056 A55 0.74258 -0.00279 0.00000 0.00155 0.00384 0.74642 A56 2.31006 -0.00227 0.00000 0.03890 0.02555 2.33561 A57 1.62726 0.00014 0.00000 -0.03063 -0.02679 1.60046 A58 1.92735 0.00019 0.00000 0.00109 0.00143 1.92878 A59 1.93261 -0.00024 0.00000 0.00038 -0.00024 1.93237 A60 1.82742 0.00020 0.00000 0.00368 0.00375 1.83117 A61 1.94206 -0.00007 0.00000 -0.00311 -0.00337 1.93868 A62 1.91445 -0.00018 0.00000 -0.00500 -0.00506 1.90939 A63 1.91662 0.00012 0.00000 0.00332 0.00388 1.92050 A64 2.02284 0.00012 0.00000 0.00847 0.00833 2.03117 A65 0.73496 -0.00029 0.00000 -0.00593 -0.00520 0.72976 A66 2.31576 -0.00013 0.00000 -0.01563 -0.01772 2.29804 A67 1.61805 0.00010 0.00000 0.01377 0.01455 1.63260 D1 0.00186 0.00001 0.00000 -0.00252 -0.00273 -0.00088 D2 2.98230 -0.00027 0.00000 -0.02105 -0.02241 2.95990 D3 -2.96591 -0.00005 0.00000 0.00479 0.00554 -2.96037 D4 0.01454 -0.00032 0.00000 -0.01374 -0.01413 0.00040 D5 2.78555 -0.00044 0.00000 0.02371 0.02375 2.80930 D6 0.13991 -0.00010 0.00000 0.02203 0.02051 0.16043 D7 -1.90833 0.00023 0.00000 0.05273 0.05260 -1.85573 D8 -0.53136 -0.00043 0.00000 0.01555 0.01451 -0.51684 D9 3.10619 -0.00009 0.00000 0.01386 0.01128 3.11747 D10 1.05794 0.00025 0.00000 0.04457 0.04337 1.10131 D11 0.50907 0.00059 0.00000 0.01112 0.01184 0.52091 D12 -3.12165 0.00032 0.00000 0.02758 0.02971 -3.09195 D13 -1.07250 0.00027 0.00000 0.03012 0.03127 -1.04124 D14 -2.79561 0.00032 0.00000 -0.00720 -0.00761 -2.80322 D15 -0.14315 0.00006 0.00000 0.00926 0.01026 -0.13289 D16 1.90599 0.00000 0.00000 0.01180 0.01182 1.91781 D17 -0.15941 -0.00049 0.00000 0.02052 0.02033 -0.13909 D18 -2.84332 -0.00057 0.00000 0.00904 0.00779 -2.83553 D19 1.81825 -0.00006 0.00000 0.00486 0.00269 1.82094 D20 1.03491 -0.00062 0.00000 -0.07424 -0.07389 0.96102 D21 -0.91521 -0.00083 0.00000 -0.08265 -0.08192 -0.99713 D22 3.11482 -0.00076 0.00000 -0.07324 -0.07328 3.04154 D23 1.49954 -0.00112 0.00000 0.02098 0.02085 1.52039 D24 3.11232 0.00056 0.00000 -0.04863 -0.04838 3.06394 D25 1.16220 0.00036 0.00000 -0.05704 -0.05642 1.10579 D26 -1.09095 0.00043 0.00000 -0.04763 -0.04777 -1.13872 D27 -2.70623 0.00007 0.00000 0.04659 0.04636 -2.65988 D28 -1.25370 0.00012 0.00000 -0.06611 -0.06531 -1.31901 D29 3.07936 -0.00009 0.00000 -0.07452 -0.07334 3.00602 D30 0.82621 -0.00002 0.00000 -0.06512 -0.06470 0.76151 D31 -0.78907 -0.00038 0.00000 0.02911 0.02943 -0.75964 D32 0.17367 0.00014 0.00000 0.01431 0.01379 0.18746 D33 2.86911 -0.00012 0.00000 0.03150 0.03214 2.90124 D34 -1.80584 -0.00004 0.00000 0.01213 0.01307 -1.79278 D35 -1.03679 -0.00008 0.00000 -0.06155 -0.06124 -1.09802 D36 -3.12596 -0.00001 0.00000 -0.06374 -0.06364 3.09359 D37 0.90842 -0.00020 0.00000 -0.06479 -0.06486 0.84356 D38 -1.51862 0.00009 0.00000 -0.00114 -0.00119 -1.51982 D39 -3.12653 -0.00006 0.00000 -0.06719 -0.06693 3.08973 D40 1.06749 0.00002 0.00000 -0.06939 -0.06933 0.99816 D41 -1.18132 -0.00018 0.00000 -0.07043 -0.07055 -1.25187 D42 2.67482 0.00012 0.00000 -0.00679 -0.00689 2.66794 D43 1.25242 -0.00009 0.00000 -0.06054 -0.06043 1.19199 D44 -0.83675 -0.00002 0.00000 -0.06273 -0.06284 -0.89959 D45 -3.08556 -0.00021 0.00000 -0.06378 -0.06405 3.13357 D46 0.77058 0.00009 0.00000 -0.00013 -0.00039 0.77019 D47 -1.04089 0.00017 0.00000 -0.00402 -0.00449 -1.04538 D48 1.11816 0.00005 0.00000 -0.00696 -0.00796 1.11020 D49 -3.10036 0.00017 0.00000 -0.00074 -0.00135 -3.10171 D50 -1.07104 0.00036 0.00000 -0.09130 -0.08959 -1.16063 D51 1.08329 0.00022 0.00000 -0.09309 -0.09264 0.99065 D52 -3.13539 0.00007 0.00000 -0.10292 -0.10136 3.04644 D53 -2.99000 -0.00009 0.00000 0.01069 0.00964 -2.98036 D54 0.16257 0.00020 0.00000 0.01661 0.01653 0.17910 D55 2.28397 0.00010 0.00000 0.01439 0.01503 2.29899 D56 1.87199 -0.00010 0.00000 -0.03466 -0.03592 1.83607 D57 -2.78163 0.00003 0.00000 -0.03929 -0.04027 -2.82190 D58 -0.09500 -0.00017 0.00000 -0.01924 -0.01936 -0.11436 D59 -1.25706 0.00024 0.00000 -0.02771 -0.02776 -1.28482 D60 0.37251 0.00037 0.00000 -0.03234 -0.03211 0.34040 D61 3.05914 0.00017 0.00000 -0.01229 -0.01120 3.04794 D62 -1.98949 -0.00061 0.00000 -0.04202 -0.04166 -2.03115 D63 2.98729 0.00034 0.00000 -0.00091 0.00073 2.98801 D64 -0.16387 -0.00016 0.00000 -0.00788 -0.00757 -0.17144 D65 -2.26701 -0.00009 0.00000 -0.01278 -0.01251 -2.27952 D66 -1.88099 0.00042 0.00000 -0.01460 -0.01426 -1.89525 D67 0.09884 0.00009 0.00000 -0.00445 -0.00475 0.09409 D68 2.76949 -0.00007 0.00000 -0.01751 -0.01681 2.75268 D69 1.24973 -0.00013 0.00000 -0.02258 -0.02374 1.22599 D70 -3.05362 -0.00047 0.00000 -0.01244 -0.01423 -3.06785 D71 -0.38297 -0.00063 0.00000 -0.02549 -0.02630 -0.40927 D72 2.05317 0.00098 0.00000 -0.14164 -0.13884 1.91433 D73 0.01038 -0.00036 0.00000 0.07050 0.06917 0.07954 D74 -1.81429 -0.00038 0.00000 0.03654 0.03824 -1.77605 D75 1.84389 -0.00020 0.00000 0.04972 0.05038 1.89427 D76 -0.88985 -0.00042 0.00000 0.06470 0.06609 -0.82376 D77 1.82269 0.00003 0.00000 0.04807 0.04526 1.86794 D78 -0.00198 0.00001 0.00000 0.01410 0.01432 0.01234 D79 -2.62698 0.00018 0.00000 0.02729 0.02646 -2.60052 D80 0.92246 -0.00004 0.00000 0.04227 0.04218 0.96464 D81 -1.81413 -0.00031 0.00000 0.07057 0.06871 -1.74543 D82 2.64439 -0.00033 0.00000 0.03660 0.03778 2.68216 D83 0.01938 -0.00015 0.00000 0.04979 0.04991 0.06930 D84 -2.71436 -0.00037 0.00000 0.06477 0.06563 -2.64873 D85 0.91235 -0.00004 0.00000 0.07513 0.07264 0.98499 D86 -0.91232 -0.00006 0.00000 0.04116 0.04171 -0.87061 D87 2.74587 0.00011 0.00000 0.05435 0.05385 2.79972 D88 0.01212 -0.00011 0.00000 0.06933 0.06957 0.08169 D89 2.93797 -0.00016 0.00000 0.09465 0.09480 3.03277 D90 -0.48802 -0.00001 0.00000 0.00288 0.00256 -0.48545 D91 -1.80174 -0.00031 0.00000 0.05889 0.05935 -1.74238 D92 1.05546 -0.00015 0.00000 -0.03288 -0.03288 1.02258 D93 1.67042 -0.00057 0.00000 0.05549 0.05689 1.72731 D94 -1.75557 -0.00042 0.00000 -0.03628 -0.03534 -1.79091 D95 -2.97153 0.00085 0.00000 0.15991 0.15683 -2.81470 D96 0.52867 0.00066 0.00000 -0.04759 -0.04724 0.48143 D97 -1.69281 0.00088 0.00000 0.09747 0.09427 -1.59854 D98 1.80739 0.00069 0.00000 -0.11003 -0.10980 1.69759 D99 1.77336 0.00075 0.00000 0.10897 0.10745 1.88082 D100 -1.00962 0.00056 0.00000 -0.09853 -0.09662 -1.10625 D101 0.10930 -0.00067 0.00000 0.11852 0.11540 0.22469 D102 -0.24637 0.00176 0.00000 0.22669 0.23184 -0.01453 D103 0.08058 -0.00014 0.00000 0.05155 0.05025 0.13083 D104 -2.03646 -0.00081 0.00000 0.11170 0.10909 -1.92737 D105 -2.39212 0.00162 0.00000 0.21987 0.22553 -2.16659 D106 -2.06517 -0.00029 0.00000 0.04473 0.04395 -2.02123 D107 2.12143 -0.00103 0.00000 0.12509 0.12156 2.24299 D108 1.76577 0.00140 0.00000 0.23326 0.23800 2.00376 D109 2.09271 -0.00051 0.00000 0.05811 0.05641 2.14912 D110 -0.17255 0.00031 0.00000 0.03269 0.03351 -0.13903 D111 0.14474 -0.00012 0.00000 0.08440 0.08303 0.22778 D112 -0.11407 0.00014 0.00000 0.00684 0.00741 -0.10667 D113 1.97803 0.00033 0.00000 0.03216 0.03279 2.01083 D114 2.29532 -0.00009 0.00000 0.08388 0.08231 2.37764 D115 2.03651 0.00016 0.00000 0.00631 0.00669 2.04319 D116 -2.18212 0.00014 0.00000 0.02605 0.02681 -2.15532 D117 -1.86483 -0.00028 0.00000 0.07776 0.07633 -1.78851 D118 -2.12365 -0.00003 0.00000 0.00020 0.00070 -2.12295 Item Value Threshold Converged? Maximum Force 0.013805 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.268503 0.001800 NO RMS Displacement 0.047493 0.001200 NO Predicted change in Energy=-6.429575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706021 -0.693569 0.221764 2 1 0 -1.227665 -1.516052 -0.223783 3 6 0 0.675064 -0.714752 0.232812 4 1 0 1.171642 -1.556476 -0.205574 5 6 0 -1.396786 0.452442 0.575436 6 1 0 -0.978218 1.142283 1.276863 7 6 0 1.420509 0.396194 0.594348 8 1 0 1.031376 1.103009 1.294523 9 8 0 2.779091 0.480189 0.580886 10 8 0 -2.762188 0.598148 0.575783 11 6 0 1.198676 1.005315 -2.092404 12 6 0 -1.089945 0.879993 -2.142084 13 8 0 0.096370 0.382584 -2.673813 14 8 0 -2.154258 0.599861 -2.603373 15 8 0 2.303279 0.840259 -2.523539 16 6 0 0.681642 1.781707 -0.950973 17 1 0 1.273495 2.564172 -0.532943 18 6 0 -0.703637 1.720182 -0.978972 19 1 0 -1.377713 2.474728 -0.638882 20 6 0 -3.640255 -0.421498 0.028598 21 1 0 -3.509083 -0.507728 -1.036659 22 1 0 -3.470672 -1.374721 0.513389 23 1 0 -4.636375 -0.079028 0.255356 24 6 0 3.605035 -0.539255 -0.041409 25 1 0 3.437491 -1.500837 0.426468 26 1 0 3.418493 -0.586299 -1.100483 27 1 0 4.618757 -0.224344 0.141118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071029 0.000000 3 C 1.381291 2.114459 0.000000 4 H 2.110177 2.399717 1.071108 0.000000 5 C 1.384046 2.131272 2.402561 3.352992 0.000000 6 H 2.134871 3.062826 2.696658 3.755372 1.069149 7 C 2.418373 3.367320 1.385856 2.124790 2.817920 8 H 2.719752 3.777300 2.135051 3.056604 2.614631 9 O 3.694953 4.548248 2.444580 2.711165 4.175973 10 O 2.453913 2.732016 3.695408 4.552796 1.373154 11 C 3.445206 3.966883 2.939291 3.181765 3.762905 12 C 2.865531 3.072438 3.361339 3.847236 2.768007 13 O 3.191599 3.370539 3.160301 3.317886 3.576592 14 O 3.428082 3.316340 4.216304 4.632584 3.271134 15 O 4.352609 4.827903 3.559019 3.521065 4.841955 16 C 3.070490 3.879365 2.762915 3.455312 2.901160 17 H 3.885992 4.795790 3.419918 4.134886 3.580266 18 C 2.695916 3.364242 3.049285 3.853739 2.122216 19 H 3.351117 4.015114 3.891854 4.789319 2.358934 20 C 2.953146 2.661266 4.330090 4.949482 2.468999 21 H 3.078202 2.623424 4.377386 4.868241 2.825345 22 H 2.862221 2.365265 4.207304 4.701173 2.764666 23 H 3.978250 3.730136 5.349396 6.010688 3.298461 24 C 4.321837 4.933800 2.948004 2.642554 5.136359 25 H 4.226378 4.710280 2.878617 2.353007 5.216103 26 H 4.332604 4.818695 3.052962 2.605848 5.203326 27 H 5.346020 5.998526 3.975126 3.711788 6.069056 6 7 8 9 10 6 H 0.000000 7 C 2.603145 0.000000 8 H 2.010056 1.068296 0.000000 9 O 3.878160 1.361243 1.987886 0.000000 10 O 1.992523 4.187611 3.893919 5.542537 0.000000 11 C 4.013675 2.763851 3.392463 3.149595 4.793063 12 C 3.430813 3.744930 4.044750 4.748036 3.203534 13 O 4.164099 3.526246 4.140162 4.218956 4.333324 14 O 4.090663 4.800610 5.059152 5.872969 3.236760 15 O 5.030159 3.270734 4.032912 3.161251 5.943348 16 C 2.850834 2.203086 2.371750 2.905139 3.948641 17 H 3.219841 2.447964 2.352286 2.801860 4.623987 18 C 2.344814 2.956395 2.925740 4.012497 2.813158 19 H 2.367506 3.697460 3.379849 4.769176 2.629398 20 C 3.330168 5.157521 5.074527 6.505849 1.452615 21 H 3.805286 5.270497 5.352070 6.567615 2.093032 22 H 3.623607 5.202532 5.197860 6.519569 2.097154 23 H 3.989635 6.084948 5.882217 7.443643 2.018370 24 C 5.056839 2.459961 3.332487 1.452137 6.497396 25 H 5.216104 2.774009 3.650058 2.093275 6.547065 26 H 5.288746 2.798158 3.779966 2.091228 6.512573 27 H 5.872284 3.289267 3.995186 2.018449 7.439340 11 12 13 14 15 11 C 0.000000 12 C 2.292588 0.000000 13 O 1.393165 1.391939 0.000000 14 O 3.415794 1.193325 2.262189 0.000000 15 O 1.197193 3.414829 2.258871 4.464729 0.000000 16 C 1.474100 2.317402 2.295270 3.488483 2.447242 17 H 2.206252 3.318379 3.275404 4.460346 2.827509 18 C 2.317230 1.485927 2.302534 2.449102 3.493064 19 H 3.302980 2.210340 3.269699 2.824424 4.446699 20 C 5.472631 3.593024 4.681019 3.190396 6.590223 21 H 5.056372 2.999994 4.058599 2.348808 6.149101 22 H 5.852994 4.219376 5.096093 3.917413 6.889672 23 H 6.382444 4.386867 5.584979 3.846313 7.531676 24 C 3.518926 5.335723 4.482195 6.405521 3.123876 25 H 4.199739 5.723940 4.931745 6.697800 3.933155 26 H 2.905982 4.853963 3.801395 5.892470 2.303011 27 H 4.265869 6.246747 5.361361 7.354270 3.687170 16 17 18 19 20 16 C 0.000000 17 H 1.066438 0.000000 18 C 1.386927 2.195520 0.000000 19 H 2.195136 2.654831 1.067418 0.000000 20 C 4.948986 5.777066 3.771700 3.735338 0.000000 21 H 4.776090 5.706431 3.582938 3.687277 1.076760 22 H 5.417481 6.254343 4.411581 4.530614 1.082782 23 H 5.761846 6.521846 4.497460 4.235588 1.077478 24 C 3.841927 3.912665 4.954668 5.853960 7.246586 25 H 4.501904 4.704003 5.431313 6.334531 7.170618 26 H 3.622176 3.853386 4.725100 5.708463 7.150378 27 H 4.551679 4.406922 5.776128 6.622012 8.262132 21 22 23 24 25 21 H 0.000000 22 H 1.776457 0.000000 23 H 1.767447 1.761893 0.000000 24 C 7.183467 7.146428 8.259584 0.000000 25 H 7.168117 6.909860 8.199886 1.082414 0.000000 26 H 6.928316 7.119465 8.183918 1.076406 1.779978 27 H 8.217619 8.179292 9.256978 1.077087 1.762455 26 27 26 H 0.000000 27 H 1.764432 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.738320 1.237422 -0.746113 2 1 0 1.253316 1.075986 -1.671220 3 6 0 -0.642461 1.273672 -0.755858 4 1 0 -1.145478 1.139207 -1.691895 5 6 0 1.434317 1.190304 0.449274 6 1 0 1.026086 1.635387 1.331503 7 6 0 -1.382414 1.265056 0.415890 8 1 0 -0.983045 1.692376 1.309846 9 8 0 -2.741036 1.243664 0.497557 10 8 0 2.799600 1.124611 0.580569 11 6 0 -1.199570 -1.476670 0.118599 12 6 0 1.088069 -1.514317 -0.027171 13 8 0 -0.105921 -1.839411 -0.664509 14 8 0 2.145525 -1.874184 -0.447060 15 8 0 -2.310347 -1.815670 -0.172131 16 6 0 -0.665890 -0.656394 1.221007 17 1 0 -1.251493 -0.507025 2.099670 18 6 0 0.718827 -0.681875 1.147001 19 1 0 1.397883 -0.614495 1.967807 20 6 0 3.669476 0.926193 -0.565746 21 1 0 3.522822 -0.051436 -0.992532 22 1 0 3.506821 1.696515 -1.309092 23 1 0 4.668835 1.015788 -0.173046 24 6 0 -3.576084 0.997496 -0.664682 25 1 0 -3.401893 1.749917 -1.423062 26 1 0 -3.404961 0.008636 -1.053939 27 1 0 -4.587000 1.081748 -0.302651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0317501 0.4924359 0.3866369 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.1302107969 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630214498 A.U. after 15 cycles Convg = 0.9068D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003149481 0.002139126 0.001536294 2 1 -0.000127473 0.000074280 0.000829813 3 6 0.001914035 0.001208703 -0.002276041 4 1 -0.000035827 -0.000036296 0.000229899 5 6 -0.007665955 0.000695754 -0.001213727 6 1 0.000717535 -0.000780496 -0.000327162 7 6 -0.001992506 -0.002768342 0.000784565 8 1 -0.000359548 0.000092066 -0.000352073 9 8 0.000432673 0.000001128 -0.000595674 10 8 0.002315893 -0.002110686 0.000252866 11 6 0.004084602 -0.002496531 -0.000949879 12 6 0.003080290 -0.000353206 0.001865652 13 8 -0.003361822 0.000690443 -0.000783910 14 8 -0.001199477 -0.000342721 -0.000903710 15 8 -0.003057037 0.001797275 0.001792381 16 6 0.002056620 0.000233239 -0.000337126 17 1 0.000103230 -0.000048616 -0.000001369 18 6 -0.001407711 0.000940047 -0.000964657 19 1 0.000013813 -0.000149992 0.000396306 20 6 0.000311860 -0.000107038 -0.000091827 21 1 0.000700073 0.000811397 0.000610295 22 1 0.000284518 0.000403751 0.000384954 23 1 0.000167641 0.000294688 -0.000577371 24 6 0.000390301 -0.000781909 -0.000311734 25 1 -0.000107506 0.000158517 0.000114943 26 1 -0.000206100 -0.000011738 0.001175296 27 1 -0.000201601 0.000447157 -0.000287004 ------------------------------------------------------------------- Cartesian Forces: Max 0.007665955 RMS 0.001546824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003317621 RMS 0.000552204 Search for a saddle point. Step number 69 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 35 38 54 55 56 59 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06191 -0.00041 0.00062 0.00145 0.00247 Eigenvalues --- 0.00269 0.00653 0.00932 0.01281 0.01481 Eigenvalues --- 0.01727 0.01818 0.01973 0.02080 0.02148 Eigenvalues --- 0.02562 0.02900 0.03008 0.03276 0.03735 Eigenvalues --- 0.03806 0.04206 0.04457 0.04683 0.04717 Eigenvalues --- 0.04822 0.05150 0.05174 0.05343 0.05621 Eigenvalues --- 0.05973 0.06018 0.07222 0.08372 0.08758 Eigenvalues --- 0.09452 0.10602 0.10835 0.11303 0.11737 Eigenvalues --- 0.12217 0.12675 0.14333 0.14471 0.14746 Eigenvalues --- 0.15381 0.16096 0.16521 0.17725 0.18044 Eigenvalues --- 0.20884 0.23895 0.27476 0.31738 0.33241 Eigenvalues --- 0.34384 0.34849 0.36603 0.36744 0.39023 Eigenvalues --- 0.40042 0.40071 0.40182 0.40376 0.40576 Eigenvalues --- 0.40666 0.40782 0.40961 0.41193 0.41663 Eigenvalues --- 0.45329 0.50526 0.54451 0.68540 0.79052 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.53704 0.52553 0.16375 -0.16316 -0.14024 D33 D11 D8 R28 D82 1 0.13690 -0.13624 0.13396 0.12870 0.12670 RFO step: Lambda0=4.835780521D-07 Lambda=-8.25571091D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.03954046 RMS(Int)= 0.00549808 Iteration 2 RMS(Cart)= 0.00404036 RMS(Int)= 0.00216902 Iteration 3 RMS(Cart)= 0.00004842 RMS(Int)= 0.00216848 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00216848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02395 -0.00034 0.00000 0.00024 0.00024 2.02419 R2 2.61026 0.00003 0.00000 -0.00097 -0.00077 2.60949 R3 2.61547 0.00018 0.00000 0.00355 0.00377 2.61924 R4 2.02410 -0.00008 0.00000 -0.00019 -0.00019 2.02391 R5 2.61889 -0.00248 0.00000 -0.01005 -0.01006 2.60883 R6 2.02040 -0.00044 0.00000 -0.00080 -0.00080 2.01960 R7 2.59489 -0.00286 0.00000 -0.01610 -0.01616 2.57872 R8 4.01041 0.00013 0.00000 0.04325 0.04402 4.05443 R9 2.01879 -0.00004 0.00000 -0.00038 -0.00038 2.01841 R10 2.57238 0.00036 0.00000 0.00521 0.00563 2.57801 R11 4.16323 -0.00005 0.00000 -0.02537 -0.02316 4.14007 R12 2.74414 -0.00027 0.00000 -0.00066 0.00180 2.74594 R13 2.74505 -0.00109 0.00000 0.00133 0.00329 2.74834 R14 2.63270 0.00129 0.00000 0.01028 0.01110 2.64380 R15 2.26237 -0.00332 0.00000 -0.00601 0.00065 2.26301 R16 2.78565 -0.00008 0.00000 0.00039 0.00300 2.78865 R17 5.49151 -0.00026 0.00000 0.00199 -0.00053 5.49098 R18 2.63038 -0.00159 0.00000 -0.01582 -0.01483 2.61556 R19 2.25506 0.00131 0.00000 0.01881 0.02160 2.27666 R20 2.80800 -0.00036 0.00000 -0.00314 -0.00245 2.80554 R21 5.66917 -0.00016 0.00000 -0.09052 -0.09150 5.57767 R22 4.43860 0.00010 0.00000 -0.12024 -0.11875 4.31986 R23 4.35206 0.00036 0.00000 0.07181 0.07423 4.42629 R24 2.01528 0.00002 0.00000 -0.00001 -0.00001 2.01526 R25 2.62091 0.00141 0.00000 0.00106 -0.00023 2.62068 R26 6.84492 -0.00011 0.00000 0.03549 0.02999 6.87491 R27 2.01713 0.00001 0.00000 -0.00044 -0.00044 2.01669 R28 6.77077 -0.00083 0.00000 -0.11923 -0.12225 6.64852 R29 2.03478 -0.00041 0.00000 -0.00531 -0.00473 2.03005 R30 2.04616 -0.00014 0.00000 -0.00164 -0.00164 2.04452 R31 2.03614 -0.00018 0.00000 -0.00026 -0.00026 2.03588 R32 2.04547 -0.00007 0.00000 -0.00106 -0.00106 2.04440 R33 2.03411 -0.00092 0.00000 -0.00410 -0.00393 2.03018 R34 2.03540 -0.00011 0.00000 -0.00065 -0.00065 2.03475 A1 2.06977 -0.00069 0.00000 -0.00702 -0.00735 2.06243 A2 2.09334 -0.00119 0.00000 -0.01484 -0.01506 2.07828 A3 2.10560 0.00192 0.00000 0.02328 0.02359 2.12919 A4 2.06272 0.00023 0.00000 0.00325 0.00283 2.06555 A5 2.12658 -0.00044 0.00000 -0.00677 -0.00669 2.11989 A6 2.07985 0.00029 0.00000 0.00796 0.00783 2.08768 A7 2.10193 -0.00105 0.00000 -0.02387 -0.02399 2.07793 A8 2.19469 0.00077 0.00000 0.00973 0.00938 2.20407 A9 1.71576 -0.00099 0.00000 -0.01615 -0.01568 1.70008 A10 1.89722 0.00033 0.00000 0.01439 0.01555 1.91277 A11 1.53802 0.00002 0.00000 -0.01411 -0.01483 1.52319 A12 1.83545 0.00076 0.00000 0.02669 0.02476 1.86021 A13 2.10068 0.00014 0.00000 -0.00228 -0.00239 2.09829 A14 2.19411 -0.00015 0.00000 0.00010 -0.00032 2.19379 A15 1.71202 -0.00001 0.00000 0.00276 0.00294 1.71497 A16 1.90625 0.00013 0.00000 0.00511 0.00605 1.91231 A17 1.49219 -0.00019 0.00000 -0.00169 -0.00158 1.49061 A18 1.86396 -0.00006 0.00000 -0.00820 -0.00942 1.85454 A19 2.12773 -0.00002 0.00000 -0.00137 -0.00115 2.12658 A20 2.12525 0.00041 0.00000 0.00714 0.00644 2.13169 A21 2.11544 0.00133 0.00000 0.00857 0.00977 2.12522 A22 1.85569 -0.00028 0.00000 -0.00336 -0.00422 1.85147 A23 2.09674 0.00026 0.00000 -0.04592 -0.04565 2.05109 A24 2.31188 -0.00104 0.00000 -0.00500 -0.00540 2.30647 A25 2.12772 -0.00086 0.00000 -0.00744 -0.00482 2.12290 A26 1.85407 0.00088 0.00000 0.00531 0.00521 1.85928 A27 2.29524 -0.00047 0.00000 0.04736 0.04598 2.34122 A28 2.30122 -0.00003 0.00000 0.00229 -0.00026 2.30096 A29 1.93391 0.00003 0.00000 0.00112 0.00121 1.93512 A30 1.66521 -0.00038 0.00000 -0.01127 -0.01235 1.65286 A31 1.57115 0.00024 0.00000 0.00482 0.00562 1.57677 A32 1.89784 -0.00002 0.00000 0.00790 0.00787 1.90571 A33 0.88202 -0.00023 0.00000 -0.02244 -0.02362 0.85840 A34 2.08899 0.00010 0.00000 -0.00283 -0.00358 2.08541 A35 1.88739 -0.00004 0.00000 -0.00056 -0.00020 1.88719 A36 2.20779 -0.00001 0.00000 0.00177 0.00215 2.20994 A37 1.64739 0.00007 0.00000 0.03740 0.03713 1.68451 A38 2.38161 -0.00008 0.00000 -0.04018 -0.04050 2.34112 A39 1.72201 -0.00010 0.00000 0.00081 -0.00018 1.72183 A40 1.91552 0.00019 0.00000 -0.00184 -0.00158 1.91394 A41 1.55344 -0.00031 0.00000 -0.00882 -0.00814 1.54530 A42 0.90791 -0.00044 0.00000 0.01803 0.01648 0.92438 A43 1.87607 -0.00052 0.00000 -0.00066 -0.00029 1.87578 A44 2.07706 0.00017 0.00000 0.00134 0.00045 2.07751 A45 2.20553 0.00048 0.00000 0.00493 0.00528 2.21080 A46 2.51491 -0.00054 0.00000 0.03333 0.03227 2.54719 A47 1.52099 0.00000 0.00000 -0.03658 -0.03606 1.48493 A48 1.93397 0.00011 0.00000 -0.02678 -0.02903 1.90493 A49 1.93331 -0.00046 0.00000 0.00685 0.00896 1.94226 A50 1.83014 0.00012 0.00000 0.00286 0.00230 1.83244 A51 1.93196 0.00042 0.00000 0.01375 0.01207 1.94404 A52 1.92440 -0.00044 0.00000 0.00306 0.00574 1.93014 A53 1.90750 0.00023 0.00000 -0.00016 -0.00044 1.90706 A54 2.01056 -0.00008 0.00000 0.05242 0.05066 2.06123 A55 0.74642 0.00033 0.00000 0.02106 0.02229 0.76871 A56 2.33561 0.00027 0.00000 0.09721 0.09101 2.42662 A57 1.60046 -0.00007 0.00000 0.05638 0.05761 1.65808 A58 1.92878 -0.00002 0.00000 -0.00235 0.00160 1.93037 A59 1.93237 -0.00033 0.00000 0.00462 -0.00185 1.93052 A60 1.83117 0.00005 0.00000 -0.00322 -0.00300 1.82817 A61 1.93868 0.00024 0.00000 0.00048 0.00058 1.93926 A62 1.90939 0.00017 0.00000 0.00840 0.00781 1.91720 A63 1.92050 -0.00012 0.00000 -0.00811 -0.00526 1.91524 A64 2.03117 0.00035 0.00000 -0.01020 -0.01245 2.01873 A65 0.72976 -0.00092 0.00000 -0.00606 -0.00313 0.72663 A66 2.29804 -0.00056 0.00000 -0.07683 -0.08394 2.21410 A67 1.63260 0.00036 0.00000 -0.01136 -0.00864 1.62396 D1 -0.00088 0.00005 0.00000 -0.00178 -0.00157 -0.00245 D2 2.95990 0.00055 0.00000 0.02741 0.02667 2.98656 D3 -2.96037 -0.00006 0.00000 -0.00892 -0.00751 -2.96788 D4 0.00040 0.00044 0.00000 0.02027 0.02073 0.02113 D5 2.80930 0.00004 0.00000 -0.00109 -0.00071 2.80859 D6 0.16043 -0.00016 0.00000 -0.00495 -0.00657 0.15385 D7 -1.85573 -0.00071 0.00000 -0.03141 -0.03074 -1.88647 D8 -0.51684 0.00021 0.00000 0.00703 0.00613 -0.51071 D9 3.11747 0.00001 0.00000 0.00317 0.00027 3.11774 D10 1.10131 -0.00053 0.00000 -0.02329 -0.02389 1.07742 D11 0.52091 -0.00058 0.00000 -0.01726 -0.01622 0.50469 D12 -3.09195 -0.00021 0.00000 -0.00806 -0.00556 -3.09751 D13 -1.04124 -0.00037 0.00000 -0.01658 -0.01576 -1.05700 D14 -2.80322 -0.00008 0.00000 0.01172 0.01185 -2.79138 D15 -0.13289 0.00029 0.00000 0.02091 0.02250 -0.11039 D16 1.91781 0.00013 0.00000 0.01239 0.01230 1.93011 D17 -0.13909 -0.00002 0.00000 -0.08402 -0.08189 -0.22097 D18 -2.83553 0.00015 0.00000 -0.07844 -0.07800 -2.91352 D19 1.82094 -0.00024 0.00000 -0.07662 -0.07538 1.74555 D20 0.96102 0.00081 0.00000 0.00519 0.00577 0.96679 D21 -0.99713 0.00137 0.00000 0.00613 0.00666 -0.99047 D22 3.04154 0.00092 0.00000 0.00515 0.00490 3.04644 D23 1.52039 0.00069 0.00000 0.04429 0.04361 1.56399 D24 3.06394 -0.00029 0.00000 -0.02185 -0.02099 3.04295 D25 1.10579 0.00027 0.00000 -0.02091 -0.02010 1.08569 D26 -1.13872 -0.00018 0.00000 -0.02189 -0.02186 -1.16058 D27 -2.65988 -0.00041 0.00000 0.01725 0.01684 -2.64303 D28 -1.31901 0.00010 0.00000 -0.00925 -0.00764 -1.32665 D29 3.00602 0.00066 0.00000 -0.00832 -0.00675 2.99927 D30 0.76151 0.00021 0.00000 -0.00929 -0.00852 0.75299 D31 -0.75964 -0.00002 0.00000 0.02985 0.03019 -0.72945 D32 0.18746 -0.00048 0.00000 -0.04116 -0.04114 0.14632 D33 2.90124 -0.00013 0.00000 -0.03435 -0.03317 2.86808 D34 -1.79278 -0.00032 0.00000 -0.03755 -0.03644 -1.82921 D35 -1.09802 0.00035 0.00000 -0.00587 -0.00643 -1.10445 D36 3.09359 0.00025 0.00000 -0.00293 -0.00274 3.09085 D37 0.84356 0.00015 0.00000 -0.00914 -0.00982 0.83374 D38 -1.51982 0.00016 0.00000 0.04345 0.04357 -1.47625 D39 3.08973 0.00023 0.00000 -0.00334 -0.00380 3.08594 D40 0.99816 0.00013 0.00000 -0.00040 -0.00011 0.99805 D41 -1.25187 0.00004 0.00000 -0.00661 -0.00719 -1.25906 D42 2.66794 0.00004 0.00000 0.04598 0.04620 2.71414 D43 1.19199 0.00015 0.00000 -0.00803 -0.00950 1.18249 D44 -0.89959 0.00005 0.00000 -0.00509 -0.00581 -0.90540 D45 3.13357 -0.00004 0.00000 -0.01130 -0.01289 3.12068 D46 0.77019 -0.00004 0.00000 0.04129 0.04050 0.81069 D47 -1.04538 -0.00014 0.00000 -0.10233 -0.10430 -1.14968 D48 1.11020 -0.00008 0.00000 -0.10014 -0.10375 1.00645 D49 -3.10171 -0.00036 0.00000 -0.10924 -0.11262 3.06885 D50 -1.16063 0.00012 0.00000 -0.02577 -0.02051 -1.18114 D51 0.99065 0.00042 0.00000 -0.02217 -0.01927 0.97139 D52 3.04644 0.00053 0.00000 -0.01731 -0.01394 3.03250 D53 -2.98036 -0.00009 0.00000 0.00299 0.00295 -2.97741 D54 0.17910 -0.00040 0.00000 -0.00799 -0.00769 0.17140 D55 2.29899 -0.00035 0.00000 -0.02184 -0.02398 2.27502 D56 1.83607 0.00007 0.00000 0.00534 0.00490 1.84096 D57 -2.82190 0.00014 0.00000 0.00408 0.00388 -2.81802 D58 -0.11436 0.00025 0.00000 0.00135 0.00126 -0.11310 D59 -1.28482 -0.00033 0.00000 -0.00760 -0.00753 -1.29235 D60 0.34040 -0.00026 0.00000 -0.00886 -0.00854 0.33186 D61 3.04794 -0.00015 0.00000 -0.01159 -0.01116 3.03678 D62 -2.03115 0.00012 0.00000 -0.15947 -0.16065 -2.19180 D63 2.98801 0.00023 0.00000 0.00262 0.00221 2.99022 D64 -0.17144 0.00037 0.00000 0.01112 0.01064 -0.16080 D65 -2.27952 0.00005 0.00000 -0.01233 -0.01128 -2.29079 D66 -1.89525 -0.00024 0.00000 -0.00825 -0.00787 -1.90312 D67 0.09409 -0.00023 0.00000 -0.01014 -0.00976 0.08433 D68 2.75268 0.00014 0.00000 0.00126 0.00158 2.75426 D69 1.22599 -0.00009 0.00000 0.00130 0.00171 1.22770 D70 -3.06785 -0.00008 0.00000 -0.00058 -0.00018 -3.06803 D71 -0.40927 0.00029 0.00000 0.01082 0.01116 -0.39811 D72 1.91433 0.00040 0.00000 -0.12051 -0.11939 1.79494 D73 0.07954 0.00026 0.00000 0.01570 0.01575 0.09530 D74 -1.77605 0.00053 0.00000 0.01588 0.01678 -1.75927 D75 1.89427 0.00027 0.00000 0.00487 0.00624 1.90050 D76 -0.82376 0.00044 0.00000 0.00667 0.00885 -0.81491 D77 1.86794 -0.00019 0.00000 0.00595 0.00489 1.87283 D78 0.01234 0.00008 0.00000 0.00613 0.00591 0.01826 D79 -2.60052 -0.00018 0.00000 -0.00489 -0.00463 -2.60515 D80 0.96464 -0.00001 0.00000 -0.00308 -0.00202 0.96262 D81 -1.74543 -0.00004 0.00000 0.00145 0.00014 -1.74529 D82 2.68216 0.00023 0.00000 0.00163 0.00117 2.68333 D83 0.06930 -0.00003 0.00000 -0.00938 -0.00938 0.05992 D84 -2.64873 0.00014 0.00000 -0.00757 -0.00677 -2.65550 D85 0.98499 -0.00008 0.00000 0.00627 0.00383 0.98882 D86 -0.87061 0.00019 0.00000 0.00644 0.00485 -0.86575 D87 2.79972 -0.00007 0.00000 -0.00457 -0.00569 2.79402 D88 0.08169 0.00010 0.00000 -0.00276 -0.00308 0.07861 D89 3.03277 -0.00003 0.00000 0.08399 0.08488 3.11766 D90 -0.48545 -0.00033 0.00000 -0.10162 -0.10401 -0.58946 D91 -1.74238 0.00019 0.00000 0.05635 0.05682 -1.68556 D92 1.02258 -0.00011 0.00000 -0.12927 -0.13207 0.89050 D93 1.72731 0.00023 0.00000 0.05312 0.05460 1.78191 D94 -1.79091 -0.00007 0.00000 -0.13250 -0.13430 -1.92521 D95 -2.81470 -0.00049 0.00000 0.06275 0.05931 -2.75539 D96 0.48143 -0.00059 0.00000 -0.08122 -0.07721 0.40422 D97 -1.59854 -0.00013 0.00000 0.04572 0.04176 -1.55678 D98 1.69759 -0.00023 0.00000 -0.09825 -0.09476 1.60283 D99 1.88082 -0.00012 0.00000 0.04649 0.04328 1.92409 D100 -1.10625 -0.00022 0.00000 -0.09748 -0.09324 -1.19949 D101 0.22469 0.00004 0.00000 0.10506 0.10302 0.32772 D102 -0.01453 -0.00010 0.00000 0.16209 0.16844 0.15391 D103 0.13083 -0.00011 0.00000 0.04377 0.04218 0.17301 D104 -1.92737 0.00025 0.00000 0.10542 0.10361 -1.82375 D105 -2.16659 0.00011 0.00000 0.16244 0.16903 -1.99756 D106 -2.02123 0.00011 0.00000 0.04413 0.04277 -1.97846 D107 2.24299 -0.00002 0.00000 0.09454 0.09218 2.33517 D108 2.00376 -0.00016 0.00000 0.15157 0.15760 2.16136 D109 2.14912 -0.00016 0.00000 0.03325 0.03134 2.18046 D110 -0.13903 0.00010 0.00000 0.15171 0.15362 0.01459 D111 0.22778 -0.00016 0.00000 0.21718 0.20794 0.43571 D112 -0.10667 0.00010 0.00000 0.08021 0.08128 -0.02539 D113 2.01083 0.00001 0.00000 0.15231 0.15476 2.16558 D114 2.37764 -0.00025 0.00000 0.21777 0.20907 2.58671 D115 2.04319 0.00001 0.00000 0.08080 0.08242 2.12561 D116 -2.15532 0.00031 0.00000 0.15774 0.16143 -1.99389 D117 -1.78851 0.00004 0.00000 0.22321 0.21574 -1.57277 D118 -2.12295 0.00031 0.00000 0.08624 0.08909 -2.03386 Item Value Threshold Converged? Maximum Force 0.003318 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.240174 0.001800 NO RMS Displacement 0.040283 0.001200 NO Predicted change in Energy=-6.122321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700496 -0.688206 0.243594 2 1 0 -1.224240 -1.520964 -0.180172 3 6 0 0.680122 -0.709451 0.226719 4 1 0 1.170408 -1.557334 -0.206602 5 6 0 -1.413220 0.447078 0.596106 6 1 0 -0.977871 1.140949 1.282535 7 6 0 1.422210 0.397912 0.585781 8 1 0 1.033064 1.100745 1.289642 9 8 0 2.783065 0.488455 0.554428 10 8 0 -2.771789 0.573449 0.617522 11 6 0 1.207657 1.003565 -2.077782 12 6 0 -1.079545 0.869213 -2.138180 13 8 0 0.102434 0.378969 -2.665723 14 8 0 -2.149785 0.580799 -2.610247 15 8 0 2.317335 0.850785 -2.501294 16 6 0 0.680048 1.782739 -0.941043 17 1 0 1.269228 2.567941 -0.524390 18 6 0 -0.704740 1.718907 -0.979877 19 1 0 -1.386922 2.468113 -0.644904 20 6 0 -3.650150 -0.412070 0.007284 21 1 0 -3.524645 -0.383446 -1.059231 22 1 0 -3.462172 -1.402438 0.400191 23 1 0 -4.646022 -0.104575 0.279956 24 6 0 3.606826 -0.548339 -0.043853 25 1 0 3.529863 -1.468404 0.520025 26 1 0 3.335289 -0.700786 -1.072057 27 1 0 4.612156 -0.167102 0.014024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071154 0.000000 3 C 1.380885 2.109670 0.000000 4 H 2.111478 2.395070 1.071005 0.000000 5 C 1.386041 2.124031 2.419935 3.367067 0.000000 6 H 2.121825 3.047292 2.699568 3.756775 1.068724 7 C 2.408864 3.357450 1.380534 2.124679 2.835875 8 H 2.701813 3.758874 2.128658 3.053358 2.625372 9 O 3.690033 4.542674 2.442281 2.713868 4.196696 10 O 2.453946 2.723562 3.703276 4.556351 1.364602 11 C 3.448467 3.986012 2.919494 3.171893 3.785281 12 C 2.870902 3.093166 3.343854 3.831633 2.786728 13 O 3.201200 3.398201 3.143979 3.307131 3.597412 14 O 3.443141 3.343546 4.209691 4.623073 3.292584 15 O 4.360070 4.853406 3.543566 3.518535 4.865584 16 C 3.068361 3.888405 2.752214 3.454844 2.920375 17 H 3.882280 4.801563 3.413577 4.138677 3.598486 18 C 2.700202 3.377302 3.044773 3.853296 2.145511 19 H 3.350068 4.019350 3.889642 4.789182 2.371789 20 C 2.971961 2.673915 4.346014 4.959350 2.467529 21 H 3.125068 2.712665 4.409083 4.914114 2.808563 22 H 2.856835 2.314996 4.203442 4.674718 2.767182 23 H 3.988624 3.731818 5.360645 6.014823 3.294735 24 C 4.319168 4.929887 2.943597 2.642100 5.157642 25 H 4.310576 4.805678 2.963623 2.470410 5.301786 26 H 4.244839 4.717781 2.955809 2.483827 5.162238 27 H 5.343082 5.994512 3.974956 3.718474 6.084504 6 7 8 9 10 6 H 0.000000 7 C 2.607290 0.000000 8 H 2.011349 1.068096 0.000000 9 O 3.885940 1.364223 1.994478 0.000000 10 O 1.995605 4.197792 3.899576 5.555862 0.000000 11 C 4.010877 2.739966 3.373347 3.110591 4.825521 12 C 3.432997 3.728387 4.033198 4.723862 3.247315 13 O 4.163702 3.509195 4.126978 4.191317 4.367915 14 O 4.103766 4.796581 5.060632 5.861458 3.287162 15 O 5.025927 3.245978 4.010365 3.112173 5.975208 16 C 2.846909 2.190831 2.359172 2.886916 3.975763 17 H 3.217257 2.442316 2.345026 2.789231 4.648847 18 C 2.350988 2.953004 2.924518 4.004109 2.852446 19 H 2.375649 3.700208 3.386517 4.769301 2.664831 20 C 3.343531 5.169097 5.085817 6.518938 1.454357 21 H 3.780701 5.271429 5.337859 6.568965 2.072182 22 H 3.663209 5.208925 5.221513 6.527040 2.104280 23 H 4.001478 6.096676 5.892731 7.457771 2.021488 24 C 5.062850 2.462596 3.334958 1.453088 6.510189 25 H 5.264011 2.815966 3.664266 2.094800 6.624915 26 H 5.247803 2.759608 3.758108 2.089186 6.463339 27 H 5.879500 3.289666 4.005564 2.016771 7.445487 11 12 13 14 15 11 C 0.000000 12 C 2.291941 0.000000 13 O 1.399041 1.384094 0.000000 14 O 3.425589 1.204758 2.261924 0.000000 15 O 1.197535 3.416283 2.270558 4.476597 0.000000 16 C 1.475689 2.315996 2.297549 3.498407 2.446146 17 H 2.205467 3.317639 3.276937 4.470925 2.820514 18 C 2.318269 1.484630 2.299792 2.457956 3.493034 19 H 3.306037 2.209261 3.265948 2.829573 4.447860 20 C 5.472642 3.585067 4.674676 3.176217 6.595350 21 H 5.035467 2.951575 4.039529 2.285971 6.142606 22 H 5.808313 4.156998 5.027887 3.836447 6.848236 23 H 6.407219 4.417623 5.608803 3.879976 7.558862 24 C 3.507319 5.325199 4.473798 6.403116 3.107950 25 H 4.272222 5.811812 5.030810 6.801194 3.997153 26 H 2.905704 4.805442 3.762578 5.839051 2.342289 27 H 4.163739 6.172633 5.274166 7.291776 3.553747 16 17 18 19 20 16 C 0.000000 17 H 1.066430 0.000000 18 C 1.386803 2.196560 0.000000 19 H 2.197681 2.660756 1.067187 0.000000 20 C 4.946425 5.776107 3.767092 3.720618 0.000000 21 H 4.731360 5.654905 3.518245 3.587884 1.074256 22 H 5.394650 6.245391 4.387575 4.514427 1.081916 23 H 5.780987 6.540604 4.521722 4.253918 1.077341 24 C 3.847715 3.925109 4.960459 5.864961 7.258435 25 H 4.563562 4.742716 5.508224 6.405311 7.275392 26 H 3.638044 3.905524 4.710122 5.702952 7.074227 27 H 4.491715 4.352645 5.728373 6.585399 8.265939 21 22 23 24 25 21 H 0.000000 22 H 1.781056 0.000000 23 H 1.768806 1.760797 0.000000 24 C 7.205280 7.134241 8.271111 0.000000 25 H 7.310080 6.993373 8.292331 1.081851 0.000000 26 H 6.867282 6.990372 8.116941 1.074326 1.778152 27 H 8.210128 8.177405 9.262207 1.076745 1.766574 26 27 26 H 0.000000 27 H 1.759199 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.740181 1.247720 -0.734950 2 1 0 1.257583 1.106409 -1.662149 3 6 0 -0.640473 1.263377 -0.754706 4 1 0 -1.137077 1.136096 -1.695044 5 6 0 1.457183 1.201695 0.450335 6 1 0 1.033228 1.634825 1.330580 7 6 0 -1.377867 1.258659 0.412386 8 1 0 -0.977162 1.690602 1.303280 9 8 0 -2.739229 1.224145 0.493662 10 8 0 2.815684 1.156767 0.571139 11 6 0 -1.213272 -1.461130 0.124164 12 6 0 1.072680 -1.515889 -0.032106 13 8 0 -0.117878 -1.835464 -0.661520 14 8 0 2.134609 -1.888571 -0.462055 15 8 0 -2.330247 -1.792596 -0.152579 16 6 0 -0.666333 -0.646746 1.226568 17 1 0 -1.249203 -0.495627 2.106738 18 6 0 0.717625 -0.687701 1.147795 19 1 0 1.404469 -0.625039 1.962170 20 6 0 3.684501 0.882012 -0.562360 21 1 0 3.539417 -0.134123 -0.879293 22 1 0 3.505557 1.577122 -1.371892 23 1 0 4.684644 1.022808 -0.187453 24 6 0 -3.571933 1.007795 -0.677347 25 1 0 -3.482975 1.837213 -1.366225 26 1 0 -3.319011 0.079290 -1.154931 27 1 0 -4.576724 0.957416 -0.293634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0354121 0.4906493 0.3860010 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1070.7432535931 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630128939 A.U. after 13 cycles Convg = 0.7922D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003532017 -0.000686130 -0.001746623 2 1 0.000227391 -0.000262951 -0.000046386 3 6 -0.000645151 0.000228562 0.001190493 4 1 -0.000087690 0.000175921 -0.000082911 5 6 0.003432566 -0.002748519 0.000807133 6 1 -0.001525702 0.001327680 0.000038416 7 6 0.002408858 -0.000819195 0.001452058 8 1 0.000302282 0.000228816 0.000079441 9 8 -0.000761823 -0.000318485 0.000083460 10 8 0.000277896 -0.000974646 0.002355464 11 6 0.003630972 0.000227743 -0.001455975 12 6 -0.014288426 -0.003020352 -0.005252457 13 8 0.003210164 -0.000428568 -0.000911401 14 8 0.014454342 0.004200949 0.006781640 15 8 -0.006477735 0.000077323 0.001744642 16 6 0.000428743 0.000171925 -0.002255846 17 1 -0.000026471 -0.000127911 0.000259385 18 6 -0.001480126 0.000694139 -0.001809275 19 1 0.000214097 0.000038832 0.000694263 20 6 0.000779728 0.002035537 -0.000878267 21 1 -0.000669709 -0.001948365 -0.000927326 22 1 0.000872568 0.000376227 0.000401442 23 1 0.000286756 0.000603149 -0.000302488 24 6 -0.000782530 0.001778634 0.000180600 25 1 -0.000649731 0.000142644 0.000451565 26 1 0.000343521 -0.000720564 -0.000833155 27 1 0.000057224 -0.000252397 -0.000017890 ------------------------------------------------------------------- Cartesian Forces: Max 0.014454342 RMS 0.002882888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014272631 RMS 0.001200628 Search for a saddle point. Step number 70 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06187 -0.00033 0.00105 0.00137 0.00241 Eigenvalues --- 0.00281 0.00661 0.00936 0.01278 0.01478 Eigenvalues --- 0.01722 0.01828 0.01973 0.02072 0.02168 Eigenvalues --- 0.02583 0.02900 0.03029 0.03277 0.03725 Eigenvalues --- 0.03807 0.04209 0.04431 0.04692 0.04709 Eigenvalues --- 0.04826 0.05152 0.05195 0.05351 0.05622 Eigenvalues --- 0.05964 0.06020 0.07225 0.08348 0.08794 Eigenvalues --- 0.09392 0.10493 0.10899 0.11281 0.11740 Eigenvalues --- 0.12227 0.12687 0.14354 0.14474 0.14790 Eigenvalues --- 0.15416 0.16043 0.16565 0.17776 0.18046 Eigenvalues --- 0.20844 0.23896 0.27442 0.31722 0.33228 Eigenvalues --- 0.34300 0.34929 0.36593 0.36746 0.39010 Eigenvalues --- 0.40042 0.40070 0.40181 0.40376 0.40577 Eigenvalues --- 0.40667 0.40782 0.40962 0.41194 0.41653 Eigenvalues --- 0.45323 0.50552 0.54424 0.68393 0.78953 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.53739 0.52370 0.16308 -0.16231 -0.14280 D11 D33 D8 D82 R28 1 -0.13696 0.13688 0.13384 0.12633 0.12539 RFO step: Lambda0=1.340368930D-05 Lambda=-1.29892128D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04869376 RMS(Int)= 0.01848807 Iteration 2 RMS(Cart)= 0.01388710 RMS(Int)= 0.00395815 Iteration 3 RMS(Cart)= 0.00056793 RMS(Int)= 0.00392424 Iteration 4 RMS(Cart)= 0.00000584 RMS(Int)= 0.00392424 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00392424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02419 0.00011 0.00000 -0.00124 -0.00124 2.02295 R2 2.60949 0.00018 0.00000 0.00230 0.00273 2.61222 R3 2.61924 -0.00126 0.00000 -0.00681 -0.00573 2.61350 R4 2.02391 -0.00015 0.00000 -0.00041 -0.00041 2.02349 R5 2.60883 0.00079 0.00000 0.00085 0.00022 2.60905 R6 2.01960 0.00027 0.00000 0.00088 0.00088 2.02047 R7 2.57872 -0.00089 0.00000 0.00482 0.00573 2.58446 R8 4.05443 0.00193 0.00000 0.00478 0.00584 4.06026 R9 2.01841 0.00009 0.00000 0.00087 0.00087 2.01928 R10 2.57801 -0.00133 0.00000 0.00328 0.00423 2.58223 R11 4.14007 0.00157 0.00000 -0.00878 -0.00361 4.13646 R12 2.74594 -0.00071 0.00000 -0.00102 0.00397 2.74991 R13 2.74834 -0.00070 0.00000 -0.01447 -0.01379 2.73455 R14 2.64380 -0.00148 0.00000 -0.01128 -0.01054 2.63327 R15 2.26301 -0.00522 0.00000 0.00026 0.01555 2.27856 R16 2.78865 -0.00018 0.00000 -0.00112 0.00558 2.79423 R17 5.49098 -0.00087 0.00000 -0.03693 -0.04153 5.44945 R18 2.61556 0.00151 0.00000 0.01956 0.02182 2.63738 R19 2.27666 -0.01427 0.00000 -0.04999 -0.04719 2.22947 R20 2.80554 -0.00051 0.00000 -0.00798 -0.00624 2.79931 R21 5.57767 -0.00181 0.00000 -0.02727 -0.02866 5.54901 R22 4.31986 0.00179 0.00000 0.02427 0.02582 4.34568 R23 4.42629 0.00103 0.00000 0.08633 0.09080 4.51709 R24 2.01526 -0.00001 0.00000 0.00044 0.00044 2.01570 R25 2.62068 -0.00052 0.00000 -0.00162 -0.00382 2.61686 R26 6.87491 -0.00111 0.00000 -0.03654 -0.05038 6.82453 R27 2.01669 0.00011 0.00000 -0.00016 -0.00016 2.01653 R28 6.64852 -0.00123 0.00000 -0.00211 -0.00421 6.64431 R29 2.03005 0.00010 0.00000 0.00844 0.00822 2.03827 R30 2.04452 -0.00005 0.00000 0.00063 0.00063 2.04515 R31 2.03588 -0.00017 0.00000 -0.00080 -0.00080 2.03508 R32 2.04440 0.00016 0.00000 0.00126 0.00126 2.04566 R33 2.03018 0.00075 0.00000 0.00381 0.00352 2.03370 R34 2.03475 -0.00004 0.00000 -0.00077 -0.00077 2.03398 A1 2.06243 0.00032 0.00000 0.00369 0.00278 2.06520 A2 2.07828 0.00097 0.00000 0.01409 0.01299 2.09127 A3 2.12919 -0.00127 0.00000 -0.01343 -0.01193 2.11726 A4 2.06555 -0.00041 0.00000 -0.00175 -0.00200 2.06356 A5 2.11989 0.00078 0.00000 0.00488 0.00471 2.12460 A6 2.08768 -0.00040 0.00000 -0.00402 -0.00371 2.08398 A7 2.07793 0.00129 0.00000 0.02973 0.03031 2.10825 A8 2.20407 -0.00065 0.00000 -0.01322 -0.01336 2.19071 A9 1.70008 0.00064 0.00000 0.01057 0.00950 1.70958 A10 1.91277 -0.00068 0.00000 -0.01627 -0.01621 1.89656 A11 1.52319 -0.00008 0.00000 0.00062 0.00073 1.52391 A12 1.86021 -0.00033 0.00000 -0.00792 -0.00810 1.85210 A13 2.09829 0.00004 0.00000 0.00391 0.00313 2.10142 A14 2.19379 0.00025 0.00000 -0.00611 -0.00677 2.18702 A15 1.71497 -0.00010 0.00000 0.01329 0.01174 1.72670 A16 1.91231 -0.00018 0.00000 0.00425 0.00622 1.91852 A17 1.49061 0.00017 0.00000 0.00860 0.01043 1.50104 A18 1.85454 -0.00034 0.00000 -0.02514 -0.02632 1.82822 A19 2.12658 -0.00027 0.00000 -0.00702 -0.00803 2.11855 A20 2.13169 -0.00084 0.00000 -0.01780 -0.01832 2.11337 A21 2.12522 -0.00085 0.00000 -0.00534 -0.00455 2.12066 A22 1.85147 0.00069 0.00000 0.00088 -0.00120 1.85026 A23 2.05109 -0.00081 0.00000 -0.06938 -0.06758 1.98351 A24 2.30647 0.00015 0.00000 0.00440 0.00563 2.31211 A25 2.12290 0.00132 0.00000 0.01377 0.01524 2.13814 A26 1.85928 -0.00004 0.00000 0.00086 0.00130 1.86058 A27 2.34122 -0.00058 0.00000 -0.04231 -0.04391 2.29731 A28 2.30096 -0.00128 0.00000 -0.01456 -0.01650 2.28446 A29 1.93512 -0.00059 0.00000 -0.00407 -0.00362 1.93151 A30 1.65286 0.00026 0.00000 0.00960 0.00623 1.65909 A31 1.57677 -0.00013 0.00000 -0.00562 -0.00390 1.57287 A32 1.90571 -0.00023 0.00000 0.00624 0.00698 1.91269 A33 0.85840 0.00007 0.00000 -0.02456 -0.02741 0.83099 A34 2.08541 -0.00010 0.00000 -0.00691 -0.00875 2.07666 A35 1.88719 -0.00012 0.00000 0.00521 0.00640 1.89359 A36 2.20994 0.00027 0.00000 -0.00292 -0.00228 2.20765 A37 1.68451 0.00014 0.00000 0.05554 0.05428 1.73879 A38 2.34112 -0.00047 0.00000 -0.05894 -0.05900 2.28211 A39 1.72183 -0.00015 0.00000 0.01356 0.01268 1.73451 A40 1.91394 -0.00022 0.00000 -0.01025 -0.00999 1.90395 A41 1.54530 0.00020 0.00000 0.00211 0.00257 1.54788 A42 0.92438 -0.00009 0.00000 -0.00014 -0.00088 0.92351 A43 1.87578 0.00007 0.00000 -0.00325 -0.00340 1.87239 A44 2.07751 0.00003 0.00000 0.00628 0.00630 2.08382 A45 2.21080 -0.00003 0.00000 -0.00465 -0.00456 2.20625 A46 2.54719 -0.00052 0.00000 -0.03615 -0.03716 2.51002 A47 1.48493 0.00050 0.00000 0.03866 0.03947 1.52440 A48 1.90493 0.00092 0.00000 0.04436 0.04262 1.94755 A49 1.94226 -0.00092 0.00000 -0.02640 -0.02554 1.91672 A50 1.83244 -0.00032 0.00000 -0.00074 -0.00036 1.83208 A51 1.94404 0.00007 0.00000 -0.01337 -0.01375 1.93028 A52 1.93014 -0.00025 0.00000 -0.00985 -0.00866 1.92148 A53 1.90706 0.00047 0.00000 0.00653 0.00623 1.91329 A54 2.06123 -0.00017 0.00000 -0.01381 -0.01368 2.04754 A55 0.76871 -0.00312 0.00000 -0.01465 -0.01366 0.75505 A56 2.42662 -0.00337 0.00000 -0.04360 -0.04816 2.37846 A57 1.65808 -0.00025 0.00000 -0.02669 -0.02501 1.63307 A58 1.93037 -0.00060 0.00000 -0.00304 0.00710 1.93747 A59 1.93052 0.00058 0.00000 0.00337 -0.01342 1.91710 A60 1.82817 -0.00007 0.00000 0.00690 0.00743 1.83561 A61 1.93926 0.00013 0.00000 -0.00860 -0.00656 1.93270 A62 1.91720 0.00010 0.00000 0.00101 -0.00050 1.91671 A63 1.91524 -0.00014 0.00000 0.00133 0.00679 1.92203 A64 2.01873 -0.00032 0.00000 -0.01495 -0.02472 1.99401 A65 0.72663 -0.00084 0.00000 0.01032 0.01696 0.74358 A66 2.21410 -0.00078 0.00000 -0.13013 -0.14586 2.06824 A67 1.62396 -0.00035 0.00000 -0.00561 0.00026 1.62422 D1 -0.00245 0.00014 0.00000 -0.00009 0.00076 -0.00169 D2 2.98656 -0.00009 0.00000 -0.00718 -0.00687 2.97969 D3 -2.96788 -0.00009 0.00000 -0.03008 -0.02780 -2.99568 D4 0.02113 -0.00032 0.00000 -0.03717 -0.03543 -0.01429 D5 2.80859 -0.00020 0.00000 -0.01977 -0.01905 2.78954 D6 0.15385 0.00003 0.00000 -0.01711 -0.01759 0.13626 D7 -1.88647 0.00024 0.00000 -0.00901 -0.00822 -1.89469 D8 -0.51071 -0.00004 0.00000 0.00944 0.00888 -0.50183 D9 3.11774 0.00019 0.00000 0.01210 0.01034 3.12808 D10 1.07742 0.00040 0.00000 0.02020 0.01971 1.09713 D11 0.50469 0.00013 0.00000 0.04643 0.04780 0.55249 D12 -3.09751 0.00039 0.00000 0.05334 0.05669 -3.04082 D13 -1.05700 -0.00001 0.00000 0.02813 0.02828 -1.02872 D14 -2.79138 -0.00009 0.00000 0.03946 0.04024 -2.75114 D15 -0.11039 0.00016 0.00000 0.04637 0.04913 -0.06126 D16 1.93011 -0.00024 0.00000 0.02116 0.02072 1.95083 D17 -0.22097 -0.00046 0.00000 -0.00678 -0.00527 -0.22625 D18 -2.91352 -0.00071 0.00000 -0.01511 -0.01494 -2.92847 D19 1.74555 -0.00028 0.00000 -0.00769 -0.00777 1.73778 D20 0.96679 -0.00076 0.00000 -0.00133 -0.00216 0.96464 D21 -0.99047 -0.00071 0.00000 -0.00063 -0.00089 -0.99136 D22 3.04644 -0.00071 0.00000 0.00612 0.00545 3.05189 D23 1.56399 -0.00118 0.00000 -0.04073 -0.04206 1.52193 D24 3.04295 0.00054 0.00000 0.02892 0.02875 3.07170 D25 1.08569 0.00059 0.00000 0.02961 0.03001 1.11570 D26 -1.16058 0.00059 0.00000 0.03637 0.03636 -1.12423 D27 -2.64303 0.00012 0.00000 -0.01049 -0.01115 -2.65419 D28 -1.32665 -0.00021 0.00000 0.01166 0.01163 -1.31502 D29 2.99927 -0.00015 0.00000 0.01236 0.01289 3.01216 D30 0.75299 -0.00016 0.00000 0.01911 0.01924 0.77224 D31 -0.72945 -0.00063 0.00000 -0.02774 -0.02827 -0.75772 D32 0.14632 -0.00005 0.00000 -0.02515 -0.02260 0.12372 D33 2.86808 0.00022 0.00000 -0.01859 -0.01478 2.85330 D34 -1.82921 0.00023 0.00000 -0.01690 -0.01112 -1.84034 D35 -1.10445 -0.00016 0.00000 -0.01336 -0.01491 -1.11935 D36 3.09085 -0.00006 0.00000 -0.00639 -0.00605 3.08480 D37 0.83374 -0.00023 0.00000 -0.00245 -0.00380 0.82994 D38 -1.47625 0.00023 0.00000 0.07517 0.07507 -1.40117 D39 3.08594 -0.00022 0.00000 -0.01824 -0.01945 3.06649 D40 0.99805 -0.00012 0.00000 -0.01126 -0.01060 0.98745 D41 -1.25906 -0.00030 0.00000 -0.00733 -0.00834 -1.26741 D42 2.71414 0.00017 0.00000 0.07029 0.07053 2.78466 D43 1.18249 -0.00007 0.00000 -0.02468 -0.02823 1.15426 D44 -0.90540 0.00003 0.00000 -0.01771 -0.01938 -0.92478 D45 3.12068 -0.00015 0.00000 -0.01378 -0.01713 3.10355 D46 0.81069 0.00031 0.00000 0.06385 0.06175 0.87244 D47 -1.14968 -0.00011 0.00000 -0.17700 -0.17985 -1.32954 D48 1.00645 0.00004 0.00000 -0.18776 -0.19263 0.81382 D49 3.06885 0.00012 0.00000 -0.18059 -0.18718 2.88167 D50 -1.18114 0.00028 0.00000 0.05342 0.05601 -1.12513 D51 0.97139 0.00039 0.00000 0.04958 0.05037 1.02176 D52 3.03250 0.00030 0.00000 0.04341 0.04470 3.07720 D53 -2.97741 -0.00047 0.00000 -0.00753 -0.00791 -2.98532 D54 0.17140 -0.00006 0.00000 0.00081 0.00132 0.17272 D55 2.27502 -0.00016 0.00000 -0.04411 -0.04910 2.22592 D56 1.84096 -0.00024 0.00000 0.01201 0.01166 1.85262 D57 -2.81802 -0.00025 0.00000 0.01022 0.00968 -2.80833 D58 -0.11310 -0.00007 0.00000 0.00045 0.00023 -0.11286 D59 -1.29235 0.00024 0.00000 0.02164 0.02239 -1.26996 D60 0.33186 0.00023 0.00000 0.01985 0.02042 0.35228 D61 3.03678 0.00041 0.00000 0.01007 0.01097 3.04774 D62 -2.19180 -0.00080 0.00000 -0.27308 -0.27338 -2.46518 D63 2.99022 0.00044 0.00000 -0.00979 -0.01027 2.97995 D64 -0.16080 0.00009 0.00000 -0.00310 -0.00408 -0.16488 D65 -2.29079 0.00018 0.00000 0.01646 0.01646 -2.27434 D66 -1.90312 0.00021 0.00000 0.01007 0.01085 -1.89226 D67 0.08433 -0.00007 0.00000 0.00347 0.00410 0.08843 D68 2.75426 0.00005 0.00000 -0.00117 -0.00058 2.75368 D69 1.22770 -0.00017 0.00000 0.01795 0.01802 1.24572 D70 -3.06803 -0.00045 0.00000 0.01135 0.01126 -3.05677 D71 -0.39811 -0.00033 0.00000 0.00671 0.00659 -0.39152 D72 1.79494 0.00058 0.00000 0.09001 0.09024 1.88518 D73 0.09530 -0.00038 0.00000 -0.00909 -0.00741 0.08788 D74 -1.75927 -0.00015 0.00000 -0.01870 -0.01606 -1.77533 D75 1.90050 -0.00031 0.00000 -0.01747 -0.01480 1.88571 D76 -0.81491 -0.00023 0.00000 -0.01768 -0.01480 -0.82971 D77 1.87283 -0.00023 0.00000 0.00655 0.00533 1.87816 D78 0.01826 0.00000 0.00000 -0.00306 -0.00331 0.01495 D79 -2.60515 -0.00016 0.00000 -0.00183 -0.00205 -2.60720 D80 0.96262 -0.00008 0.00000 -0.00203 -0.00206 0.96056 D81 -1.74529 -0.00016 0.00000 -0.00515 -0.00683 -1.75211 D82 2.68333 0.00007 0.00000 -0.01477 -0.01547 2.66786 D83 0.05992 -0.00009 0.00000 -0.01354 -0.01421 0.04571 D84 -2.65550 -0.00001 0.00000 -0.01374 -0.01421 -2.66971 D85 0.98882 -0.00034 0.00000 -0.01859 -0.02196 0.96686 D86 -0.86575 -0.00011 0.00000 -0.02820 -0.03060 -0.89635 D87 2.79402 -0.00027 0.00000 -0.02697 -0.02934 2.76468 D88 0.07861 -0.00019 0.00000 -0.02718 -0.02934 0.04926 D89 3.11766 -0.00027 0.00000 0.13351 0.13184 -3.03368 D90 -0.58946 0.00010 0.00000 -0.16534 -0.16876 -0.75822 D91 -1.68556 -0.00055 0.00000 0.07250 0.07014 -1.61542 D92 0.89050 -0.00018 0.00000 -0.22635 -0.23046 0.66004 D93 1.78191 -0.00047 0.00000 0.08589 0.08528 1.86720 D94 -1.92521 -0.00011 0.00000 -0.21295 -0.21532 -2.14053 D95 -2.75539 0.00041 0.00000 -0.07319 -0.07454 -2.82993 D96 0.40422 0.00027 0.00000 0.04583 0.04692 0.45114 D97 -1.55678 0.00048 0.00000 -0.04645 -0.04824 -1.60501 D98 1.60283 0.00033 0.00000 0.07257 0.07323 1.67606 D99 1.92409 0.00053 0.00000 -0.04656 -0.04797 1.87612 D100 -1.19949 0.00039 0.00000 0.07246 0.07350 -1.12599 D101 0.32772 -0.00045 0.00000 -0.07802 -0.08068 0.24703 D102 0.15391 0.00014 0.00000 -0.15856 -0.15485 -0.00093 D103 0.17301 -0.00014 0.00000 -0.03360 -0.03566 0.13736 D104 -1.82375 0.00002 0.00000 -0.06647 -0.06835 -1.89211 D105 -1.99756 0.00062 0.00000 -0.14701 -0.14251 -2.14007 D106 -1.97846 0.00033 0.00000 -0.02205 -0.02333 -2.00178 D107 2.33517 -0.00045 0.00000 -0.05884 -0.06114 2.27403 D108 2.16136 0.00014 0.00000 -0.13938 -0.13530 2.02607 D109 2.18046 -0.00014 0.00000 -0.01442 -0.01611 2.16435 D110 0.01459 0.00045 0.00000 0.26293 0.26457 0.27916 D111 0.43571 -0.00080 0.00000 0.33124 0.30836 0.74407 D112 -0.02539 0.00025 0.00000 0.14001 0.14233 0.11694 D113 2.16558 0.00017 0.00000 0.25538 0.25974 2.42533 D114 2.58671 -0.00107 0.00000 0.32369 0.30353 2.89024 D115 2.12561 -0.00003 0.00000 0.13245 0.13750 2.26311 D116 -1.99389 0.00029 0.00000 0.25187 0.25935 -1.73454 D117 -1.57277 -0.00096 0.00000 0.32018 0.30314 -1.26963 D118 -2.03386 0.00009 0.00000 0.12894 0.13711 -1.89676 Item Value Threshold Converged? Maximum Force 0.014273 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.462508 0.001800 NO RMS Displacement 0.057469 0.001200 NO Predicted change in Energy=-1.170797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710488 -0.690957 0.253392 2 1 0 -1.229105 -1.529801 -0.162959 3 6 0 0.671612 -0.713705 0.264133 4 1 0 1.167300 -1.570919 -0.143377 5 6 0 -1.413288 0.447685 0.603067 6 1 0 -1.003482 1.153293 1.293965 7 6 0 1.413509 0.399115 0.606793 8 1 0 1.036664 1.102415 1.317547 9 8 0 2.774830 0.493421 0.535209 10 8 0 -2.775395 0.570413 0.608316 11 6 0 1.216358 1.012232 -2.064116 12 6 0 -1.073587 0.899933 -2.140720 13 8 0 0.118807 0.401830 -2.667881 14 8 0 -2.127289 0.648536 -2.608055 15 8 0 2.336371 0.847265 -2.479105 16 6 0 0.677931 1.782013 -0.922227 17 1 0 1.268593 2.564448 -0.501887 18 6 0 -0.705018 1.728847 -0.969655 19 1 0 -1.379888 2.481203 -0.627288 20 6 0 -3.617411 -0.421424 -0.025134 21 1 0 -3.458460 -0.454296 -1.091457 22 1 0 -3.436585 -1.392605 0.416871 23 1 0 -4.625331 -0.108518 0.189200 24 6 0 3.576708 -0.559890 -0.069034 25 1 0 3.666494 -1.409255 0.596070 26 1 0 3.143049 -0.855760 -1.008492 27 1 0 4.545205 -0.119012 -0.230725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070501 0.000000 3 C 1.382329 2.112143 0.000000 4 H 2.111360 2.396837 1.070787 0.000000 5 C 1.383007 2.128655 2.410500 3.360263 0.000000 6 H 2.137732 3.061459 2.711490 3.768232 1.069188 7 C 2.413403 3.361048 1.380651 2.122359 2.827217 8 H 2.720505 3.775469 2.131017 3.049275 2.634657 9 O 3.691830 4.540084 2.440115 2.702985 4.188917 10 O 2.445582 2.719702 3.694493 4.549196 1.367636 11 C 3.461853 4.007071 2.948958 3.219365 3.787824 12 C 2.897334 3.136771 3.381252 3.887937 2.801481 13 O 3.227344 3.438415 3.185392 3.371082 3.612274 14 O 3.462579 3.395642 4.235448 4.674927 3.295671 15 O 4.372186 4.871098 3.568390 3.559490 4.870256 16 C 3.070076 3.896330 2.763349 3.476815 2.912069 17 H 3.883924 4.807935 3.418985 4.152113 3.590834 18 C 2.711333 3.397678 3.063235 3.882881 2.148599 19 H 3.359508 4.040605 3.900093 4.810616 2.376990 20 C 2.932648 2.636570 4.308691 4.922273 2.451152 21 H 3.068547 2.643642 4.354586 4.852150 2.804944 22 H 2.819688 2.286480 4.166715 4.641274 2.741363 23 H 3.958453 3.698433 5.331929 5.983627 3.286011 24 C 4.301301 4.903610 2.928181 2.613992 5.134880 25 H 4.448747 4.955557 3.092457 2.611300 5.408554 26 H 4.058234 4.503886 2.783479 2.272326 5.005627 27 H 5.308841 5.944542 3.950097 3.677758 6.043177 6 7 8 9 10 6 H 0.000000 7 C 2.623516 0.000000 8 H 2.040917 1.068557 0.000000 9 O 3.909832 1.366459 2.001036 0.000000 10 O 1.987345 4.192406 3.913800 5.551241 0.000000 11 C 4.027939 2.747460 3.387634 3.074815 4.824022 12 C 3.444731 3.739692 4.056324 4.704908 3.249913 13 O 4.185745 3.521329 4.149328 4.162047 4.374733 14 O 4.091881 4.789021 5.062308 5.825371 3.281949 15 O 5.048201 3.251965 4.021058 3.066519 5.978208 16 C 2.852007 2.188923 2.367938 2.860345 3.966862 17 H 3.221609 2.436973 2.345564 2.762873 4.643551 18 C 2.354638 2.956609 2.942306 3.987510 2.849285 19 H 2.365637 3.696095 3.394579 4.750196 2.669321 20 C 3.324512 5.136416 5.077922 6.481640 1.447062 21 H 3.781732 5.229575 5.332241 6.511383 2.099007 22 H 3.629171 5.173949 5.200605 6.492516 2.080207 23 H 3.991298 6.074509 5.898958 7.432659 2.014663 24 C 5.076506 2.460866 3.337318 1.455191 6.487342 25 H 5.372373 2.888989 3.707428 2.102129 6.739226 26 H 5.150857 2.678650 3.698887 2.083000 6.298891 27 H 5.893333 3.282896 4.024784 2.023847 7.400708 11 12 13 14 15 11 C 0.000000 12 C 2.293976 0.000000 13 O 1.393464 1.395639 0.000000 14 O 3.407069 1.179785 2.260396 0.000000 15 O 1.205761 3.427111 2.269723 4.469943 0.000000 16 C 1.478640 2.308811 2.294523 3.463531 2.459278 17 H 2.202875 3.307898 3.269626 4.431555 2.828119 18 C 2.324450 1.481329 2.307301 2.423692 3.507945 19 H 3.311019 2.210139 3.276263 2.800128 4.462014 20 C 5.438578 3.562685 4.649858 3.168085 6.563464 21 H 4.995067 2.936411 4.001862 2.299636 6.099156 22 H 5.795551 4.169024 5.037509 3.876944 6.835987 23 H 6.360726 4.365820 5.561493 3.825961 7.516559 24 C 3.467444 5.296056 4.431252 6.359443 3.054007 25 H 4.352397 5.940601 5.149708 6.933171 4.039531 26 H 2.883726 4.705786 3.671668 5.709464 2.390340 27 H 3.965130 6.021391 5.079765 7.124817 3.296642 16 17 18 19 20 16 C 0.000000 17 H 1.066663 0.000000 18 C 1.384783 2.193667 0.000000 19 H 2.193280 2.652755 1.067101 0.000000 20 C 4.910180 5.745933 3.741366 3.714073 0.000000 21 H 4.705257 5.639630 3.516019 3.626715 1.078606 22 H 5.366621 6.216195 4.373485 4.508509 1.082247 23 H 5.738812 6.508508 4.481931 4.231572 1.076918 24 C 3.823003 3.908483 4.937876 5.841895 7.195585 25 H 4.628275 4.769251 5.604400 6.488316 7.376786 26 H 3.611385 3.932945 4.635659 5.633614 6.845397 27 H 4.364387 4.243898 5.614752 6.482678 8.170803 21 22 23 24 25 21 H 0.000000 22 H 1.776501 0.000000 23 H 1.766700 1.764605 0.000000 24 C 7.109859 7.079251 8.218507 0.000000 25 H 7.384082 7.105358 8.403084 1.082519 0.000000 26 H 6.614226 6.753625 7.895604 1.076188 1.776224 27 H 8.056794 8.108661 9.180151 1.076338 1.766480 26 27 26 H 0.000000 27 H 1.764585 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.751786 1.266539 -0.727072 2 1 0 1.261860 1.145831 -1.660466 3 6 0 -0.629835 1.309966 -0.735430 4 1 0 -1.133696 1.222592 -1.676214 5 6 0 1.461637 1.201267 0.458068 6 1 0 1.065760 1.623224 1.357177 7 6 0 -1.364543 1.273587 0.432936 8 1 0 -0.973531 1.700403 1.331130 9 8 0 -2.726992 1.199849 0.507136 10 8 0 2.823610 1.139767 0.566118 11 6 0 -1.220190 -1.451514 0.114313 12 6 0 1.067762 -1.528595 -0.032860 13 8 0 -0.134954 -1.836082 -0.670616 14 8 0 2.111943 -1.904148 -0.433530 15 8 0 -2.348241 -1.766328 -0.172484 16 6 0 -0.659073 -0.643858 1.218494 17 1 0 -1.241112 -0.499150 2.100571 18 6 0 0.722653 -0.696417 1.143030 19 1 0 1.404346 -0.638596 1.961965 20 6 0 3.652684 0.859819 -0.586381 21 1 0 3.472637 -0.130672 -0.973551 22 1 0 3.480423 1.605020 -1.352058 23 1 0 4.664724 0.938121 -0.226665 24 6 0 -3.540925 0.998565 -0.682225 25 1 0 -3.617716 1.911406 -1.259002 26 1 0 -3.126027 0.204706 -1.278739 27 1 0 -4.512332 0.716499 -0.314380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0351847 0.4943638 0.3882938 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.1707112546 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.628925322 A.U. after 14 cycles Convg = 0.9324D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002229561 0.000681292 0.003342322 2 1 -0.000202015 0.000339051 -0.000198890 3 6 -0.001289001 -0.000395589 -0.001471094 4 1 -0.000389543 0.000302693 -0.000667172 5 6 -0.003327087 -0.000261909 -0.000638244 6 1 0.001365583 -0.000832828 -0.000676313 7 6 0.003612424 -0.000768257 0.000298467 8 1 0.000218768 0.000827541 -0.000847817 9 8 0.000269361 -0.002778853 0.002892425 10 8 0.002185263 0.001685724 -0.001691010 11 6 0.014512574 -0.003706077 -0.004798504 12 6 0.022961821 0.006788915 0.011749285 13 8 -0.003090870 0.000369630 -0.000283190 14 8 -0.023609868 -0.008479427 -0.014012113 15 8 -0.018966679 0.003830462 0.007793254 16 6 0.005037192 0.002481760 -0.001599615 17 1 -0.000081569 -0.000446390 0.000911369 18 6 0.003941498 0.000643378 -0.000223127 19 1 -0.000380470 -0.000365338 0.000221434 20 6 -0.002265442 -0.003470226 -0.000297076 21 1 0.001324332 0.001586831 0.002563925 22 1 -0.001925112 -0.000746359 -0.000306652 23 1 -0.000297041 -0.000151251 -0.000135666 24 6 -0.003384930 0.002412216 -0.001460345 25 1 -0.002189687 0.001380576 0.001197176 26 1 0.004205982 -0.000954848 -0.000870472 27 1 -0.000465046 0.000027283 -0.000792358 ------------------------------------------------------------------- Cartesian Forces: Max 0.023609868 RMS 0.005487339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024792442 RMS 0.002323429 Search for a saddle point. Step number 71 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06167 -0.00038 0.00080 0.00164 0.00239 Eigenvalues --- 0.00297 0.00664 0.00956 0.01298 0.01484 Eigenvalues --- 0.01719 0.01815 0.01972 0.02079 0.02163 Eigenvalues --- 0.02595 0.02905 0.03071 0.03284 0.03762 Eigenvalues --- 0.03829 0.04212 0.04448 0.04727 0.04744 Eigenvalues --- 0.04849 0.05150 0.05221 0.05358 0.05633 Eigenvalues --- 0.05966 0.06070 0.07223 0.08409 0.08927 Eigenvalues --- 0.09470 0.10673 0.10955 0.11285 0.11781 Eigenvalues --- 0.12259 0.12714 0.14454 0.14539 0.14881 Eigenvalues --- 0.15432 0.16189 0.16707 0.17988 0.18079 Eigenvalues --- 0.20996 0.24212 0.27465 0.31736 0.33262 Eigenvalues --- 0.34058 0.34853 0.36402 0.36690 0.39063 Eigenvalues --- 0.40042 0.40070 0.40182 0.40378 0.40576 Eigenvalues --- 0.40668 0.40782 0.40965 0.41188 0.41660 Eigenvalues --- 0.45347 0.50592 0.54502 0.69239 0.79950 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.53684 0.52201 0.16354 -0.16142 -0.14172 D11 D8 D33 R26 D82 1 -0.13689 0.13595 0.13575 0.12767 0.12722 RFO step: Lambda0=2.303265853D-05 Lambda=-3.13346291D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04127888 RMS(Int)= 0.00918690 Iteration 2 RMS(Cart)= 0.00585042 RMS(Int)= 0.00138644 Iteration 3 RMS(Cart)= 0.00010911 RMS(Int)= 0.00138237 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00138237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02295 -0.00009 0.00000 0.00077 0.00077 2.02372 R2 2.61222 -0.00054 0.00000 -0.00820 -0.00787 2.60435 R3 2.61350 -0.00066 0.00000 0.01053 0.01033 2.62383 R4 2.02349 -0.00017 0.00000 -0.00039 -0.00039 2.02310 R5 2.60905 0.00102 0.00000 0.01012 0.01068 2.61973 R6 2.02047 -0.00046 0.00000 -0.00027 -0.00027 2.02020 R7 2.58446 -0.00026 0.00000 -0.00592 -0.00454 2.57991 R8 4.06026 -0.00042 0.00000 -0.02327 -0.02179 4.03847 R9 2.01928 -0.00010 0.00000 -0.00004 -0.00004 2.01924 R10 2.58223 -0.00250 0.00000 -0.00467 -0.00438 2.57786 R11 4.13646 0.00112 0.00000 -0.03920 -0.03935 4.09712 R12 2.74991 -0.00259 0.00000 -0.01348 -0.01348 2.73644 R13 2.73455 0.00217 0.00000 0.01554 0.01741 2.75197 R14 2.63327 0.00068 0.00000 0.00242 0.00278 2.63604 R15 2.27856 -0.01661 0.00000 -0.02239 -0.02229 2.25627 R16 2.79423 -0.00174 0.00000 -0.00660 -0.00636 2.78787 R17 5.44945 -0.00124 0.00000 -0.04313 -0.04330 5.40616 R18 2.63738 -0.00225 0.00000 -0.01913 -0.01911 2.61827 R19 2.22947 0.02479 0.00000 0.05000 0.05233 2.28180 R20 2.79931 0.00105 0.00000 0.00532 0.00716 2.80646 R21 5.54901 0.00266 0.00000 -0.02414 -0.02482 5.52419 R22 4.34568 -0.00194 0.00000 -0.00326 -0.00142 4.34426 R23 4.51709 0.00134 0.00000 -0.02139 -0.02158 4.49551 R24 2.01570 -0.00001 0.00000 -0.00056 -0.00056 2.01514 R25 2.61686 0.00110 0.00000 0.01155 0.01096 2.62782 R26 6.82453 -0.00224 0.00000 -0.06430 -0.06422 6.76031 R27 2.01653 0.00005 0.00000 0.00096 0.00096 2.01749 R28 6.64431 0.00272 0.00000 -0.00639 -0.01084 6.63348 R29 2.03827 -0.00086 0.00000 -0.00929 -0.00958 2.02869 R30 2.04515 0.00022 0.00000 -0.00030 -0.00030 2.04485 R31 2.03508 0.00021 0.00000 -0.00005 -0.00005 2.03503 R32 2.04566 -0.00053 0.00000 -0.00076 -0.00076 2.04490 R33 2.03370 -0.00108 0.00000 -0.00355 -0.00380 2.02990 R34 2.03398 -0.00029 0.00000 -0.00026 -0.00026 2.03372 A1 2.06520 -0.00021 0.00000 0.00187 0.00182 2.06703 A2 2.09127 -0.00094 0.00000 -0.01197 -0.01184 2.07943 A3 2.11726 0.00107 0.00000 0.00886 0.00877 2.12603 A4 2.06356 -0.00045 0.00000 0.00312 0.00273 2.06629 A5 2.12460 0.00027 0.00000 -0.00426 -0.00364 2.12096 A6 2.08398 0.00020 0.00000 0.00437 0.00387 2.08785 A7 2.10825 -0.00091 0.00000 -0.01931 -0.01971 2.08854 A8 2.19071 0.00040 0.00000 0.00193 0.00145 2.19216 A9 1.70958 -0.00013 0.00000 0.00432 0.00279 1.71236 A10 1.89656 0.00064 0.00000 0.00795 0.00839 1.90496 A11 1.52391 -0.00041 0.00000 -0.00847 -0.00736 1.51655 A12 1.85210 0.00010 0.00000 0.02157 0.02241 1.87451 A13 2.10142 -0.00001 0.00000 -0.00156 -0.00129 2.10014 A14 2.18702 0.00051 0.00000 0.00269 0.00251 2.18953 A15 1.72670 -0.00069 0.00000 0.00110 0.00011 1.72681 A16 1.91852 -0.00027 0.00000 -0.00640 -0.00639 1.91213 A17 1.50104 0.00003 0.00000 0.00287 0.00323 1.50427 A18 1.82822 0.00008 0.00000 0.00784 0.00820 1.83642 A19 2.11855 -0.00013 0.00000 0.00358 0.00212 2.12067 A20 2.11337 0.00089 0.00000 0.00943 0.00780 2.12116 A21 2.12066 0.00147 0.00000 -0.00262 -0.00277 2.11789 A22 1.85026 0.00073 0.00000 0.00669 0.00697 1.85723 A23 1.98351 -0.00026 0.00000 0.00206 0.00146 1.98497 A24 2.31211 -0.00220 0.00000 -0.00405 -0.00418 2.30793 A25 2.13814 -0.00447 0.00000 -0.02706 -0.02702 2.11111 A26 1.86058 -0.00016 0.00000 0.00009 -0.00038 1.86019 A27 2.29731 0.00070 0.00000 -0.02914 -0.02739 2.26992 A28 2.28446 0.00463 0.00000 0.02691 0.02720 2.31166 A29 1.93151 0.00019 0.00000 0.00376 0.00368 1.93519 A30 1.65909 -0.00011 0.00000 0.00995 0.00940 1.66849 A31 1.57287 -0.00007 0.00000 -0.00634 -0.00604 1.56683 A32 1.91269 -0.00007 0.00000 -0.00639 -0.00639 1.90630 A33 0.83099 -0.00019 0.00000 0.00525 0.00484 0.83583 A34 2.07666 0.00029 0.00000 0.01408 0.01432 2.09098 A35 1.89359 -0.00071 0.00000 -0.00985 -0.00988 1.88371 A36 2.20765 0.00055 0.00000 -0.00106 -0.00122 2.20643 A37 1.73879 0.00002 0.00000 0.00509 0.00527 1.74406 A38 2.28211 -0.00058 0.00000 -0.00735 -0.00746 2.27465 A39 1.73451 -0.00022 0.00000 -0.00602 -0.00780 1.72671 A40 1.90395 0.00039 0.00000 0.01192 0.01273 1.91668 A41 1.54788 -0.00025 0.00000 0.00287 0.00335 1.55122 A42 0.92351 -0.00011 0.00000 -0.03148 -0.03266 0.89084 A43 1.87239 0.00000 0.00000 0.00252 0.00257 1.87496 A44 2.08382 0.00007 0.00000 -0.00273 -0.00278 2.08104 A45 2.20625 -0.00002 0.00000 -0.00497 -0.00486 2.20138 A46 2.51002 0.00058 0.00000 -0.03821 -0.03751 2.47251 A47 1.52440 -0.00053 0.00000 0.03991 0.03898 1.56338 A48 1.94755 -0.00101 0.00000 -0.02208 -0.02937 1.91818 A49 1.91672 0.00098 0.00000 0.01093 0.01381 1.93053 A50 1.83208 0.00071 0.00000 -0.00143 0.00029 1.83237 A51 1.93028 0.00026 0.00000 0.01250 0.01505 1.94533 A52 1.92148 -0.00038 0.00000 -0.00279 -0.00221 1.91926 A53 1.91329 -0.00055 0.00000 0.00236 0.00167 1.91495 A54 2.04754 0.00025 0.00000 0.05403 0.04962 2.09716 A55 0.75505 0.00589 0.00000 0.01887 0.02062 0.77567 A56 2.37846 0.00620 0.00000 0.02822 0.01545 2.39391 A57 1.63307 0.00035 0.00000 0.03411 0.03586 1.66893 A58 1.93747 -0.00136 0.00000 -0.01668 -0.01647 1.92100 A59 1.91710 0.00145 0.00000 0.02480 0.02363 1.94074 A60 1.83561 -0.00074 0.00000 -0.00376 -0.00314 1.83247 A61 1.93270 0.00023 0.00000 0.00083 0.00087 1.93357 A62 1.91671 0.00088 0.00000 0.00890 0.00875 1.92546 A63 1.92203 -0.00051 0.00000 -0.01444 -0.01385 1.90818 A64 1.99401 -0.00084 0.00000 -0.01620 -0.01678 1.97723 A65 0.74358 -0.00376 0.00000 0.00352 0.00355 0.74713 A66 2.06824 -0.00190 0.00000 -0.03167 -0.03184 2.03640 A67 1.62422 -0.00077 0.00000 -0.01372 -0.01412 1.61010 D1 -0.00169 0.00010 0.00000 0.01038 0.01007 0.00838 D2 2.97969 0.00027 0.00000 0.03409 0.03339 3.01308 D3 -2.99568 0.00077 0.00000 0.02098 0.02053 -2.97514 D4 -0.01429 0.00094 0.00000 0.04469 0.04385 0.02956 D5 2.78954 0.00067 0.00000 -0.02056 -0.02106 2.76847 D6 0.13626 0.00019 0.00000 0.00247 0.00211 0.13838 D7 -1.89469 -0.00004 0.00000 -0.03094 -0.03108 -1.92576 D8 -0.50183 0.00004 0.00000 -0.03013 -0.03045 -0.53228 D9 3.12808 -0.00044 0.00000 -0.00711 -0.00727 3.12081 D10 1.09713 -0.00066 0.00000 -0.04051 -0.04046 1.05667 D11 0.55249 -0.00059 0.00000 -0.02372 -0.02379 0.52870 D12 -3.04082 0.00001 0.00000 -0.04018 -0.03973 -3.08055 D13 -1.02872 -0.00021 0.00000 -0.02747 -0.02743 -1.05615 D14 -2.75114 -0.00047 0.00000 0.00014 -0.00030 -2.75144 D15 -0.06126 0.00012 0.00000 -0.01632 -0.01624 -0.07751 D16 1.95083 -0.00010 0.00000 -0.00362 -0.00394 1.94689 D17 -0.22625 0.00040 0.00000 -0.01821 -0.02077 -0.24702 D18 -2.92847 0.00033 0.00000 0.00884 0.00688 -2.92158 D19 1.73778 0.00055 0.00000 0.00814 0.00434 1.74212 D20 0.96464 0.00048 0.00000 0.01472 0.01484 0.97948 D21 -0.99136 0.00046 0.00000 0.01079 0.01143 -0.97993 D22 3.05189 0.00049 0.00000 0.01205 0.01208 3.06397 D23 1.52193 0.00096 0.00000 -0.03556 -0.03505 1.48688 D24 3.07170 -0.00049 0.00000 -0.00580 -0.00598 3.06572 D25 1.11570 -0.00052 0.00000 -0.00973 -0.00939 1.10631 D26 -1.12423 -0.00049 0.00000 -0.00846 -0.00875 -1.13297 D27 -2.65419 -0.00001 0.00000 -0.05608 -0.05588 -2.71006 D28 -1.31502 0.00006 0.00000 0.00108 0.00169 -1.31334 D29 3.01216 0.00003 0.00000 -0.00286 -0.00172 3.01044 D30 0.77224 0.00007 0.00000 -0.00159 -0.00108 0.77116 D31 -0.75772 0.00054 0.00000 -0.04920 -0.04821 -0.80593 D32 0.12372 0.00039 0.00000 0.06138 0.06055 0.18427 D33 2.85330 0.00097 0.00000 0.04717 0.04691 2.90020 D34 -1.84034 0.00095 0.00000 0.05147 0.05169 -1.78865 D35 -1.11935 0.00010 0.00000 0.00953 0.01006 -1.10929 D36 3.08480 -0.00018 0.00000 -0.00450 -0.00418 3.08061 D37 0.82994 -0.00074 0.00000 0.00146 0.00171 0.83165 D38 -1.40117 -0.00005 0.00000 0.00732 0.00761 -1.39356 D39 3.06649 0.00011 0.00000 0.01069 0.01091 3.07739 D40 0.98745 -0.00017 0.00000 -0.00334 -0.00334 0.98411 D41 -1.26741 -0.00073 0.00000 0.00262 0.00255 -1.26486 D42 2.78466 -0.00004 0.00000 0.00849 0.00845 2.79312 D43 1.15426 0.00038 0.00000 0.01642 0.01651 1.17076 D44 -0.92478 0.00010 0.00000 0.00240 0.00226 -0.92252 D45 3.10355 -0.00046 0.00000 0.00836 0.00815 3.11170 D46 0.87244 0.00023 0.00000 0.01422 0.01405 0.88649 D47 -1.32954 -0.00123 0.00000 -0.10432 -0.10432 -1.43386 D48 0.81382 -0.00086 0.00000 -0.09746 -0.09828 0.71555 D49 2.88167 -0.00114 0.00000 -0.10404 -0.10444 2.77723 D50 -1.12513 -0.00065 0.00000 0.16671 0.16519 -0.95994 D51 1.02176 -0.00031 0.00000 0.17521 0.17369 1.19545 D52 3.07720 -0.00009 0.00000 0.18256 0.18271 -3.02327 D53 -2.98532 -0.00015 0.00000 -0.01246 -0.01249 -2.99781 D54 0.17272 -0.00018 0.00000 -0.01390 -0.01355 0.15917 D55 2.22592 0.00017 0.00000 -0.02013 -0.01990 2.20601 D56 1.85262 0.00003 0.00000 -0.00121 -0.00195 1.85067 D57 -2.80833 -0.00008 0.00000 -0.00128 -0.00182 -2.81015 D58 -0.11286 0.00032 0.00000 0.00404 0.00357 -0.10929 D59 -1.26996 -0.00006 0.00000 -0.00292 -0.00321 -1.27317 D60 0.35228 -0.00017 0.00000 -0.00300 -0.00308 0.34920 D61 3.04774 0.00023 0.00000 0.00233 0.00231 3.05006 D62 -2.46518 -0.00030 0.00000 -0.04543 -0.04432 -2.50951 D63 2.97995 -0.00011 0.00000 0.03641 0.03623 3.01618 D64 -0.16488 0.00022 0.00000 0.01996 0.01978 -0.14510 D65 -2.27434 0.00001 0.00000 0.03671 0.03831 -2.23603 D66 -1.89226 -0.00031 0.00000 -0.02816 -0.02842 -1.92068 D67 0.08843 0.00003 0.00000 -0.01680 -0.01691 0.07152 D68 2.75368 0.00011 0.00000 -0.02749 -0.02729 2.72639 D69 1.24572 0.00004 0.00000 -0.04666 -0.04769 1.19803 D70 -3.05677 0.00038 0.00000 -0.03530 -0.03618 -3.09295 D71 -0.39152 0.00045 0.00000 -0.04599 -0.04656 -0.43808 D72 1.88518 -0.00092 0.00000 0.17622 0.17779 2.06297 D73 0.08788 0.00022 0.00000 0.00315 0.00238 0.09026 D74 -1.77533 0.00031 0.00000 0.00375 0.00462 -1.77071 D75 1.88571 0.00019 0.00000 0.01438 0.01496 1.90066 D76 -0.82971 0.00020 0.00000 0.01914 0.02019 -0.80952 D77 1.87816 -0.00025 0.00000 0.00749 0.00613 1.88429 D78 0.01495 -0.00016 0.00000 0.00810 0.00837 0.02332 D79 -2.60720 -0.00028 0.00000 0.01872 0.01871 -2.58850 D80 0.96056 -0.00027 0.00000 0.02348 0.02394 0.98451 D81 -1.75211 0.00006 0.00000 0.01797 0.01680 -1.73532 D82 2.66786 0.00015 0.00000 0.01858 0.01904 2.68689 D83 0.04571 0.00003 0.00000 0.02921 0.02937 0.07508 D84 -2.66971 0.00004 0.00000 0.03397 0.03461 -2.63511 D85 0.96686 0.00005 0.00000 0.00678 0.00549 0.97235 D86 -0.89635 0.00013 0.00000 0.00739 0.00773 -0.88862 D87 2.76468 0.00002 0.00000 0.01802 0.01807 2.78275 D88 0.04926 0.00003 0.00000 0.02278 0.02330 0.07257 D89 -3.03368 -0.00094 0.00000 -0.00334 -0.00359 -3.03727 D90 -0.75822 0.00010 0.00000 -0.04143 -0.04111 -0.79933 D91 -1.61542 -0.00112 0.00000 -0.01535 -0.01541 -1.63083 D92 0.66004 -0.00007 0.00000 -0.05344 -0.05293 0.60711 D93 1.86720 -0.00125 0.00000 -0.00594 -0.00584 1.86136 D94 -2.14053 -0.00020 0.00000 -0.04403 -0.04336 -2.18388 D95 -2.82993 0.00022 0.00000 -0.06005 -0.05841 -2.88834 D96 0.45114 -0.00034 0.00000 0.11475 0.11350 0.56464 D97 -1.60501 0.00011 0.00000 -0.03942 -0.03787 -1.64288 D98 1.67606 -0.00045 0.00000 0.13538 0.13404 1.81009 D99 1.87612 0.00013 0.00000 -0.03508 -0.03289 1.84323 D100 -1.12599 -0.00043 0.00000 0.13972 0.13901 -0.98698 D101 0.24703 0.00046 0.00000 -0.18916 -0.18937 0.05766 D102 -0.00093 -0.00119 0.00000 -0.29201 -0.29201 -0.29295 D103 0.13736 0.00002 0.00000 -0.11183 -0.10932 0.02804 D104 -1.89211 -0.00028 0.00000 -0.19663 -0.19694 -2.08905 D105 -2.14007 -0.00193 0.00000 -0.29948 -0.29958 -2.43965 D106 -2.00178 -0.00072 0.00000 -0.11929 -0.11689 -2.11867 D107 2.27403 0.00049 0.00000 -0.20594 -0.20755 2.06648 D108 2.02607 -0.00116 0.00000 -0.30879 -0.31019 1.71588 D109 2.16435 0.00006 0.00000 -0.12861 -0.12749 2.03686 D110 0.27916 0.00053 0.00000 0.07216 0.07247 0.35163 D111 0.74407 -0.00361 0.00000 0.06917 0.06922 0.81329 D112 0.11694 0.00075 0.00000 0.05539 0.05605 0.17299 D113 2.42533 -0.00004 0.00000 0.06861 0.06849 2.49382 D114 2.89024 -0.00418 0.00000 0.06562 0.06523 2.95548 D115 2.26311 0.00018 0.00000 0.05184 0.05207 2.31518 D116 -1.73454 0.00088 0.00000 0.07068 0.07079 -1.66375 D117 -1.26963 -0.00326 0.00000 0.06769 0.06754 -1.20209 D118 -1.89676 0.00110 0.00000 0.05391 0.05437 -1.84238 Item Value Threshold Converged? Maximum Force 0.024792 0.000450 NO RMS Force 0.002323 0.000300 NO Maximum Displacement 0.300228 0.001800 NO RMS Displacement 0.043849 0.001200 NO Predicted change in Energy=-2.073232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712070 -0.697015 0.259155 2 1 0 -1.240177 -1.538867 -0.139884 3 6 0 0.665830 -0.721287 0.247737 4 1 0 1.156425 -1.577753 -0.166899 5 6 0 -1.421163 0.448128 0.596330 6 1 0 -1.001792 1.145069 1.290057 7 6 0 1.413312 0.389672 0.606737 8 1 0 1.034691 1.086215 1.323147 9 8 0 2.773888 0.476586 0.560205 10 8 0 -2.781280 0.565293 0.610826 11 6 0 1.226987 1.016789 -2.052785 12 6 0 -1.058475 0.898319 -2.128387 13 8 0 0.125440 0.419989 -2.666189 14 8 0 -2.124648 0.601640 -2.611360 15 8 0 2.334196 0.851645 -2.467968 16 6 0 0.702562 1.775628 -0.901447 17 1 0 1.292226 2.548452 -0.463068 18 6 0 -0.686170 1.724720 -0.951942 19 1 0 -1.356580 2.484247 -0.615103 20 6 0 -3.638081 -0.427936 -0.021733 21 1 0 -3.356254 -0.551923 -1.050170 22 1 0 -3.595459 -1.365845 0.516249 23 1 0 -4.632089 -0.018306 0.040329 24 6 0 3.575012 -0.537297 -0.093337 25 1 0 3.727313 -1.376496 0.572640 26 1 0 3.121388 -0.857753 -1.012787 27 1 0 4.513071 -0.055410 -0.307899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070908 0.000000 3 C 1.378162 2.109870 0.000000 4 H 2.109146 2.397070 1.070579 0.000000 5 C 1.388470 2.126714 2.417558 3.366106 0.000000 6 H 2.130721 3.050422 2.711214 3.767543 1.069045 7 C 2.412250 3.364180 1.386304 2.129616 2.835097 8 H 2.713515 3.769157 2.135329 3.054796 2.639439 9 O 3.690511 4.545865 2.444676 2.713885 4.195303 10 O 2.449229 2.714047 3.697254 4.550057 1.365231 11 C 3.470178 4.034534 2.937381 3.208300 3.788652 12 C 2.892308 3.150720 3.352957 3.857998 2.785372 13 O 3.241413 3.476239 3.175767 3.361599 3.610651 14 O 3.452786 3.387071 4.208484 4.635793 3.287511 15 O 4.372102 4.889852 3.554238 3.547398 4.863688 16 C 3.076060 3.916643 2.748919 3.462761 2.918184 17 H 3.882250 4.819096 3.404234 4.139049 3.591123 18 C 2.707808 3.408425 3.041395 3.862353 2.137065 19 H 3.361569 4.052756 3.887169 4.797491 2.370131 20 C 2.951752 2.645387 4.322305 4.932590 2.462562 21 H 2.954165 2.506084 4.229706 4.711344 2.730502 22 H 2.971087 2.451081 4.318117 4.805413 2.832750 23 H 3.984354 3.721512 5.348378 5.998476 3.291921 24 C 4.304514 4.918471 2.934880 2.633918 5.138917 25 H 4.502010 5.020958 3.147624 2.682702 5.462291 26 H 4.042163 4.499903 2.763568 2.257212 4.992930 27 H 5.294838 5.943798 3.943778 3.688425 6.023812 6 7 8 9 10 6 H 0.000000 7 C 2.621122 0.000000 8 H 2.037602 1.068536 0.000000 9 O 3.903244 1.364143 1.994626 0.000000 10 O 1.990998 4.198269 3.916682 5.556106 0.000000 11 C 4.019765 2.738804 3.382117 3.084224 4.833723 12 C 3.427807 3.721473 4.041007 4.700361 3.253037 13 O 4.177114 3.517325 4.145527 4.174577 4.382803 14 O 4.095995 4.787300 5.069180 5.836961 3.288612 15 O 5.033653 3.242723 4.014509 3.082828 5.977379 16 C 2.846949 2.168100 2.352534 2.848566 3.986105 17 H 3.210210 2.412359 2.322719 2.745002 4.656137 18 C 2.337130 2.935925 2.923197 3.976987 2.859371 19 H 2.355612 3.681364 3.380752 4.740550 2.686086 20 C 3.338437 5.155582 5.092755 6.501550 1.456277 21 H 3.728262 5.136215 5.253240 6.421042 2.082709 22 H 3.691961 5.308278 5.301129 6.630615 2.097886 23 H 4.011773 6.085568 5.914219 7.440678 2.022758 24 C 5.068656 2.454042 3.330983 1.448059 6.489530 25 H 5.407163 2.911205 3.725375 2.084008 6.792186 26 H 5.129815 2.663916 3.686448 2.091774 6.285115 27 H 5.865861 3.262386 4.007835 2.015287 7.378135 11 12 13 14 15 11 C 0.000000 12 C 2.289780 0.000000 13 O 1.394934 1.385528 0.000000 14 O 3.423129 1.207479 2.258075 0.000000 15 O 1.193968 3.409943 2.259252 4.468148 0.000000 16 C 1.475276 2.318686 2.298944 3.506447 2.443350 17 H 2.208495 3.319943 3.278031 4.481101 2.825682 18 C 2.318015 1.485117 2.302103 2.466616 3.490444 19 H 3.300785 2.212253 3.265655 2.849418 4.440757 20 C 5.466378 3.584872 4.677202 3.171226 6.579474 21 H 4.946938 2.923276 3.959587 2.298886 6.030039 22 H 5.960945 4.307763 5.211737 3.976961 6.998829 23 H 6.307244 4.279515 5.491031 3.701762 7.455031 24 C 3.430428 5.260383 4.408572 6.334330 3.017889 25 H 4.344226 5.947613 5.166319 6.949556 4.018791 26 H 2.860815 4.669006 3.652679 5.675047 2.378921 27 H 3.872026 5.938510 5.003882 7.056696 3.199397 16 17 18 19 20 16 C 0.000000 17 H 1.066366 0.000000 18 C 1.390582 2.198086 0.000000 19 H 2.196406 2.653942 1.067610 0.000000 20 C 4.946794 5.775949 3.770013 3.746751 0.000000 21 H 4.681197 5.618308 3.510285 3.661463 1.073537 22 H 5.509237 6.338000 4.491229 4.595187 1.082089 23 H 5.706456 6.476045 4.426400 4.173886 1.076894 24 C 3.775398 3.856120 4.900163 5.807113 7.214278 25 H 4.610633 4.733662 5.605419 6.493230 7.449972 26 H 3.577403 3.905158 4.601127 5.601724 6.845243 27 H 4.269072 4.144638 5.533151 6.402892 8.164677 21 22 23 24 25 21 H 0.000000 22 H 1.781391 0.000000 23 H 1.761161 1.765493 0.000000 24 C 6.997013 7.243876 8.224581 0.000000 25 H 7.313710 7.322997 8.485732 1.082117 0.000000 26 H 6.484966 6.907397 7.869570 1.074176 1.774772 27 H 7.919834 8.254981 9.151862 1.076199 1.771449 26 27 26 H 0.000000 27 H 1.754252 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.764323 1.262199 -0.731602 2 1 0 1.287481 1.151525 -1.659449 3 6 0 -0.613320 1.292164 -0.754614 4 1 0 -1.108859 1.195792 -1.698698 5 6 0 1.474953 1.184856 0.458723 6 1 0 1.068136 1.618888 1.346966 7 6 0 -1.358159 1.281295 0.414547 8 1 0 -0.966682 1.717913 1.307788 9 8 0 -2.719894 1.240959 0.484809 10 8 0 2.834394 1.127505 0.570469 11 6 0 -1.237164 -1.439629 0.126483 12 6 0 1.046519 -1.526046 -0.016407 13 8 0 -0.147029 -1.847183 -0.642508 14 8 0 2.102724 -1.908932 -0.458938 15 8 0 -2.352842 -1.750450 -0.163707 16 6 0 -0.690128 -0.616732 1.221943 17 1 0 -1.273541 -0.444658 2.097818 18 6 0 0.697303 -0.680510 1.153503 19 1 0 1.371311 -0.629754 1.979897 20 6 0 3.681522 0.838760 -0.578332 21 1 0 3.376489 -0.083846 -1.034660 22 1 0 3.656445 1.657439 -1.285475 23 1 0 4.674505 0.738278 -0.173872 24 6 0 -3.530596 0.978607 -0.686007 25 1 0 -3.662867 1.888012 -1.257377 26 1 0 -3.096801 0.206325 -1.293672 27 1 0 -4.475955 0.639120 -0.299678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0397939 0.4930920 0.3881895 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.2334679443 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629428343 A.U. after 14 cycles Convg = 0.4046D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335774 -0.000555885 -0.000577868 2 1 0.000155414 -0.000064291 -0.000577732 3 6 -0.001595835 0.000137445 0.002807868 4 1 -0.000088605 0.000073466 -0.000002559 5 6 0.002611487 0.000694740 0.000488813 6 1 -0.000125162 0.000034267 0.000266844 7 6 0.000126854 0.001273946 -0.001991800 8 1 -0.000213328 -0.000562009 0.000373886 9 8 -0.002564418 0.000293321 0.000796163 10 8 -0.001156481 -0.001190379 -0.000833567 11 6 0.000668589 0.000301996 -0.000172296 12 6 -0.017489411 -0.006215806 -0.009161876 13 8 0.000603109 0.000092609 0.000959073 14 8 0.017253601 0.007256536 0.010143253 15 8 0.001152479 0.000702340 0.000022034 16 6 0.000267805 -0.002712816 0.001084933 17 1 0.000026452 0.000654115 -0.001235613 18 6 -0.004926199 -0.000375761 -0.000361158 19 1 -0.000176315 -0.000151237 -0.000192751 20 6 0.001733269 0.002471378 0.000708439 21 1 -0.000747638 -0.001115951 -0.001529950 22 1 0.000767381 0.000277250 0.000046180 23 1 0.000056425 0.000071835 0.000336659 24 6 0.001890280 -0.000003858 -0.000112732 25 1 -0.000825921 0.000451477 0.000091100 26 1 0.001647570 -0.000661087 -0.001282649 27 1 0.000612824 -0.001177642 -0.000092693 ------------------------------------------------------------------- Cartesian Forces: Max 0.017489411 RMS 0.003482266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018052768 RMS 0.001420458 Search for a saddle point. Step number 72 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06182 -0.00022 0.00083 0.00147 0.00241 Eigenvalues --- 0.00283 0.00663 0.00970 0.01321 0.01474 Eigenvalues --- 0.01718 0.01799 0.01967 0.02091 0.02162 Eigenvalues --- 0.02602 0.02904 0.03073 0.03271 0.03790 Eigenvalues --- 0.03844 0.04213 0.04460 0.04746 0.04755 Eigenvalues --- 0.04857 0.05156 0.05219 0.05355 0.05599 Eigenvalues --- 0.05971 0.06091 0.07216 0.08437 0.08950 Eigenvalues --- 0.09507 0.10764 0.10979 0.11292 0.11817 Eigenvalues --- 0.12290 0.12712 0.14434 0.14582 0.14930 Eigenvalues --- 0.15451 0.16288 0.16825 0.18047 0.18100 Eigenvalues --- 0.21051 0.24346 0.27489 0.31675 0.33228 Eigenvalues --- 0.33975 0.34812 0.36334 0.36532 0.39064 Eigenvalues --- 0.40042 0.40069 0.40182 0.40380 0.40576 Eigenvalues --- 0.40669 0.40782 0.40963 0.41187 0.41651 Eigenvalues --- 0.45354 0.50604 0.54533 0.70041 0.80650 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.53708 0.52062 0.16327 -0.16073 -0.14247 D8 D11 D33 R26 R28 1 0.13714 -0.13635 0.13229 0.13001 0.12707 RFO step: Lambda0=8.841565050D-05 Lambda=-1.61866741D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05374967 RMS(Int)= 0.01191648 Iteration 2 RMS(Cart)= 0.00816852 RMS(Int)= 0.00228438 Iteration 3 RMS(Cart)= 0.00012967 RMS(Int)= 0.00228070 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00228070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02372 0.00019 0.00000 -0.00022 -0.00022 2.02350 R2 2.60435 -0.00146 0.00000 0.00266 0.00327 2.60762 R3 2.62383 -0.00006 0.00000 -0.00621 -0.00577 2.61805 R4 2.02310 -0.00010 0.00000 0.00025 0.00025 2.02335 R5 2.61973 -0.00039 0.00000 -0.00482 -0.00461 2.61512 R6 2.02020 0.00015 0.00000 -0.00018 -0.00018 2.02002 R7 2.57991 0.00035 0.00000 -0.00307 -0.00056 2.57935 R8 4.03847 -0.00034 0.00000 0.00848 0.01041 4.04887 R9 2.01924 -0.00004 0.00000 -0.00009 -0.00009 2.01915 R10 2.57786 -0.00053 0.00000 -0.00172 -0.00140 2.57646 R11 4.09712 -0.00055 0.00000 0.00718 0.00934 4.10646 R12 2.73644 0.00214 0.00000 -0.00190 0.00021 2.73664 R13 2.75197 -0.00123 0.00000 -0.00767 -0.00566 2.74631 R14 2.63604 0.00092 0.00000 -0.00253 -0.00198 2.63407 R15 2.25627 0.00089 0.00000 -0.00974 -0.00367 2.25260 R16 2.78787 0.00001 0.00000 -0.00402 -0.00094 2.78693 R17 5.40616 0.00043 0.00000 0.03250 0.03025 5.43640 R18 2.61827 0.00139 0.00000 0.00336 0.00428 2.62255 R19 2.28180 -0.01805 0.00000 -0.02365 -0.01995 2.26185 R20 2.80646 -0.00065 0.00000 -0.00705 -0.00401 2.80245 R21 5.52419 -0.00201 0.00000 0.07531 0.07404 5.59823 R22 4.34426 0.00126 0.00000 0.01697 0.01915 4.36341 R23 4.49551 -0.00004 0.00000 -0.05092 -0.04889 4.44662 R24 2.01514 -0.00002 0.00000 0.00040 0.00040 2.01554 R25 2.62782 0.00114 0.00000 -0.00010 -0.00160 2.62622 R26 6.76031 0.00090 0.00000 0.02478 0.01906 6.77938 R27 2.01749 -0.00006 0.00000 -0.00066 -0.00066 2.01683 R28 6.63348 -0.00221 0.00000 0.07711 0.07176 6.70524 R29 2.02869 0.00042 0.00000 0.00507 0.00448 2.03317 R30 2.04485 -0.00019 0.00000 -0.00009 -0.00009 2.04476 R31 2.03503 -0.00001 0.00000 0.00034 0.00034 2.03538 R32 2.04490 -0.00041 0.00000 -0.00002 -0.00002 2.04488 R33 2.02990 0.00073 0.00000 0.00478 0.00429 2.03419 R34 2.03372 0.00003 0.00000 0.00047 0.00047 2.03419 A1 2.06703 0.00005 0.00000 -0.00089 -0.00138 2.06565 A2 2.07943 0.00056 0.00000 0.00417 0.00372 2.08315 A3 2.12603 -0.00061 0.00000 -0.00341 -0.00250 2.12353 A4 2.06629 -0.00015 0.00000 -0.00094 -0.00139 2.06490 A5 2.12096 0.00020 0.00000 0.00080 0.00148 2.12244 A6 2.08785 -0.00009 0.00000 -0.00101 -0.00135 2.08650 A7 2.08854 0.00016 0.00000 0.00124 0.00119 2.08973 A8 2.19216 -0.00036 0.00000 0.00702 0.00646 2.19862 A9 1.71236 0.00070 0.00000 -0.00380 -0.00569 1.70667 A10 1.90496 0.00012 0.00000 -0.00186 -0.00144 1.90352 A11 1.51655 0.00020 0.00000 0.00138 0.00256 1.51911 A12 1.87451 -0.00068 0.00000 -0.01130 -0.00994 1.86456 A13 2.10014 -0.00048 0.00000 0.00103 0.00094 2.10107 A14 2.18953 0.00010 0.00000 0.00045 0.00022 2.18975 A15 1.72681 0.00063 0.00000 -0.00661 -0.00802 1.71879 A16 1.91213 0.00018 0.00000 -0.00319 -0.00240 1.90973 A17 1.50427 0.00014 0.00000 -0.00155 -0.00033 1.50394 A18 1.83642 -0.00040 0.00000 0.01236 0.01183 1.84824 A19 2.12067 0.00094 0.00000 -0.00041 -0.00175 2.11892 A20 2.12116 0.00019 0.00000 0.00705 0.00375 2.12491 A21 2.11789 0.00081 0.00000 0.00516 0.00569 2.12359 A22 1.85723 -0.00071 0.00000 0.00115 0.00043 1.85767 A23 1.98497 0.00029 0.00000 0.05006 0.04987 2.03485 A24 2.30793 -0.00010 0.00000 -0.00620 -0.00605 2.30189 A25 2.11111 0.00350 0.00000 0.01054 0.01107 2.12218 A26 1.86019 -0.00028 0.00000 0.00018 0.00003 1.86022 A27 2.26992 -0.00027 0.00000 0.03024 0.03106 2.30098 A28 2.31166 -0.00322 0.00000 -0.01051 -0.01094 2.30072 A29 1.93519 0.00040 0.00000 -0.00302 -0.00279 1.93239 A30 1.66849 0.00034 0.00000 0.00885 0.00707 1.67556 A31 1.56683 0.00024 0.00000 -0.00192 -0.00057 1.56626 A32 1.90630 -0.00029 0.00000 0.00187 0.00184 1.90814 A33 0.83583 0.00053 0.00000 0.02177 0.02003 0.85585 A34 2.09098 -0.00036 0.00000 -0.00541 -0.00631 2.08467 A35 1.88371 0.00050 0.00000 -0.00069 0.00007 1.88378 A36 2.20643 -0.00030 0.00000 0.00200 0.00213 2.20856 A37 1.74406 -0.00003 0.00000 -0.04205 -0.04257 1.70148 A38 2.27465 0.00042 0.00000 0.04800 0.04782 2.32247 A39 1.72671 0.00034 0.00000 -0.00305 -0.00482 1.72189 A40 1.91668 -0.00060 0.00000 -0.00458 -0.00340 1.91329 A41 1.55122 0.00025 0.00000 -0.00396 -0.00361 1.54761 A42 0.89084 0.00032 0.00000 0.02214 0.02036 0.91120 A43 1.87496 0.00008 0.00000 0.00058 0.00027 1.87523 A44 2.08104 -0.00031 0.00000 0.00143 0.00155 2.08258 A45 2.20138 0.00022 0.00000 0.00416 0.00433 2.20571 A46 2.47251 -0.00037 0.00000 0.03827 0.03830 2.51082 A47 1.56338 0.00012 0.00000 -0.03924 -0.03958 1.52380 A48 1.91818 0.00005 0.00000 0.01578 0.00755 1.92573 A49 1.93053 -0.00022 0.00000 -0.00414 -0.00191 1.92862 A50 1.83237 -0.00028 0.00000 -0.00268 0.00042 1.83279 A51 1.94533 -0.00013 0.00000 -0.00731 -0.00478 1.94055 A52 1.91926 0.00045 0.00000 0.00175 0.00287 1.92213 A53 1.91495 0.00012 0.00000 -0.00305 -0.00383 1.91112 A54 2.09716 -0.00005 0.00000 -0.04600 -0.04962 2.04754 A55 0.77567 -0.00422 0.00000 -0.02204 -0.01971 0.75597 A56 2.39391 -0.00411 0.00000 0.00673 -0.00771 2.38620 A57 1.66893 -0.00012 0.00000 -0.03378 -0.03111 1.63781 A58 1.92100 -0.00034 0.00000 -0.00511 0.00001 1.92102 A59 1.94074 -0.00052 0.00000 0.01200 0.00291 1.94365 A60 1.83247 0.00097 0.00000 -0.00239 -0.00175 1.83072 A61 1.93357 0.00020 0.00000 -0.00010 0.00079 1.93436 A62 1.92546 -0.00011 0.00000 -0.00429 -0.00512 1.92034 A63 1.90818 -0.00018 0.00000 -0.00026 0.00294 1.91113 A64 1.97723 -0.00023 0.00000 0.04392 0.03831 2.01554 A65 0.74713 0.00001 0.00000 -0.00948 -0.00677 0.74036 A66 2.03640 -0.00024 0.00000 0.12621 0.11962 2.15602 A67 1.61010 -0.00018 0.00000 0.01040 0.01196 1.62206 D1 0.00838 -0.00008 0.00000 -0.00842 -0.00825 0.00013 D2 3.01308 -0.00046 0.00000 -0.01826 -0.01860 2.99448 D3 -2.97514 -0.00012 0.00000 -0.00786 -0.00741 -2.98256 D4 0.02956 -0.00049 0.00000 -0.01770 -0.01776 0.01179 D5 2.76847 -0.00014 0.00000 0.01901 0.01882 2.78729 D6 0.13838 0.00003 0.00000 0.00388 0.00375 0.14213 D7 -1.92576 0.00052 0.00000 0.01863 0.01871 -1.90706 D8 -0.53228 -0.00015 0.00000 0.01800 0.01752 -0.51476 D9 3.12081 0.00001 0.00000 0.00287 0.00245 3.12326 D10 1.05667 0.00051 0.00000 0.01762 0.01741 1.07408 D11 0.52870 0.00063 0.00000 -0.00340 -0.00296 0.52574 D12 -3.08055 0.00011 0.00000 -0.00885 -0.00693 -3.08748 D13 -1.05615 0.00017 0.00000 0.00213 0.00199 -1.05416 D14 -2.75144 0.00024 0.00000 -0.01335 -0.01343 -2.76487 D15 -0.07751 -0.00028 0.00000 -0.01880 -0.01740 -0.09491 D16 1.94689 -0.00021 0.00000 -0.00782 -0.00849 1.93840 D17 -0.24702 -0.00014 0.00000 0.03473 0.03277 -0.21424 D18 -2.92158 -0.00002 0.00000 0.02045 0.01865 -2.90293 D19 1.74212 -0.00003 0.00000 0.02363 0.01988 1.76201 D20 0.97948 -0.00004 0.00000 0.00440 0.00407 0.98355 D21 -0.97993 -0.00009 0.00000 0.00659 0.00701 -0.97292 D22 3.06397 -0.00028 0.00000 0.00498 0.00474 3.06871 D23 1.48688 -0.00022 0.00000 0.05280 0.05253 1.53941 D24 3.06572 0.00016 0.00000 0.00577 0.00550 3.07122 D25 1.10631 0.00011 0.00000 0.00796 0.00844 1.11475 D26 -1.13297 -0.00008 0.00000 0.00635 0.00617 -1.12681 D27 -2.71006 -0.00002 0.00000 0.05417 0.05396 -2.65611 D28 -1.31334 0.00031 0.00000 0.00368 0.00428 -1.30906 D29 3.01044 0.00026 0.00000 0.00587 0.00722 3.01766 D30 0.77116 0.00007 0.00000 0.00426 0.00495 0.77610 D31 -0.80593 0.00013 0.00000 0.05207 0.05273 -0.75320 D32 0.18427 0.00068 0.00000 -0.01059 -0.01036 0.17391 D33 2.90020 0.00005 0.00000 -0.01470 -0.01329 2.88692 D34 -1.78865 0.00011 0.00000 -0.01282 -0.01007 -1.79872 D35 -1.10929 -0.00057 0.00000 0.01424 0.01384 -1.09544 D36 3.08061 -0.00026 0.00000 0.01944 0.01989 3.10050 D37 0.83165 0.00004 0.00000 0.01759 0.01730 0.84895 D38 -1.39356 -0.00065 0.00000 -0.04109 -0.04089 -1.43445 D39 3.07739 -0.00011 0.00000 0.01352 0.01303 3.09043 D40 0.98411 0.00020 0.00000 0.01872 0.01908 1.00319 D41 -1.26486 0.00050 0.00000 0.01687 0.01649 -1.24837 D42 2.79312 -0.00019 0.00000 -0.04181 -0.04170 2.75142 D43 1.17076 -0.00033 0.00000 0.01693 0.01531 1.18607 D44 -0.92252 -0.00001 0.00000 0.02213 0.02135 -0.90117 D45 3.11170 0.00029 0.00000 0.02028 0.01877 3.13046 D46 0.88649 -0.00041 0.00000 -0.03840 -0.03942 0.84707 D47 -1.43386 0.00048 0.00000 0.15866 0.15695 -1.27691 D48 0.71555 0.00014 0.00000 0.16322 0.15998 0.87553 D49 2.77723 0.00023 0.00000 0.16765 0.16395 2.94118 D50 -0.95994 0.00022 0.00000 -0.17774 -0.17872 -1.13865 D51 1.19545 -0.00006 0.00000 -0.17894 -0.18088 1.01457 D52 -3.02327 -0.00018 0.00000 -0.18617 -0.18613 3.07378 D53 -2.99781 0.00022 0.00000 0.01681 0.01663 -2.98118 D54 0.15917 0.00010 0.00000 0.00995 0.01060 0.16978 D55 2.20601 0.00009 0.00000 0.03720 0.03525 2.24126 D56 1.85067 -0.00016 0.00000 0.00044 -0.00059 1.85008 D57 -2.81015 0.00027 0.00000 0.00265 0.00198 -2.80817 D58 -0.10929 -0.00010 0.00000 -0.00486 -0.00536 -0.11465 D59 -1.27317 -0.00032 0.00000 -0.00763 -0.00764 -1.28081 D60 0.34920 0.00012 0.00000 -0.00542 -0.00507 0.34413 D61 3.05006 -0.00026 0.00000 -0.01293 -0.01241 3.03765 D62 -2.50951 0.00072 0.00000 0.18360 0.18401 -2.32549 D63 3.01618 0.00002 0.00000 -0.02049 -0.02070 2.99548 D64 -0.14510 -0.00010 0.00000 -0.01111 -0.01177 -0.15687 D65 -2.23603 0.00045 0.00000 -0.04478 -0.04313 -2.27915 D66 -1.92068 0.00047 0.00000 0.01405 0.01387 -1.90682 D67 0.07152 -0.00002 0.00000 0.00796 0.00825 0.07977 D68 2.72639 0.00005 0.00000 0.02012 0.02053 2.74692 D69 1.19803 0.00045 0.00000 0.02531 0.02445 1.22248 D70 -3.09295 -0.00004 0.00000 0.01922 0.01883 -3.07412 D71 -0.43808 0.00003 0.00000 0.03137 0.03111 -0.40697 D72 2.06297 0.00038 0.00000 -0.17709 -0.17530 1.88767 D73 0.09026 -0.00023 0.00000 -0.01773 -0.01757 0.07269 D74 -1.77071 -0.00040 0.00000 -0.01251 -0.01069 -1.78140 D75 1.90066 -0.00027 0.00000 -0.02465 -0.02296 1.87770 D76 -0.80952 -0.00018 0.00000 -0.02850 -0.02631 -0.83584 D77 1.88429 0.00025 0.00000 -0.00720 -0.00875 1.87555 D78 0.02332 0.00009 0.00000 -0.00198 -0.00186 0.02145 D79 -2.58850 0.00021 0.00000 -0.01412 -0.01413 -2.60263 D80 0.98451 0.00030 0.00000 -0.01797 -0.01749 0.96702 D81 -1.73532 -0.00015 0.00000 -0.01782 -0.01955 -1.75487 D82 2.68689 -0.00031 0.00000 -0.01260 -0.01267 2.67423 D83 0.07508 -0.00019 0.00000 -0.02474 -0.02493 0.05014 D84 -2.63511 -0.00010 0.00000 -0.02859 -0.02829 -2.66340 D85 0.97235 0.00014 0.00000 0.00099 -0.00159 0.97076 D86 -0.88862 -0.00003 0.00000 0.00621 0.00529 -0.88333 D87 2.78275 0.00010 0.00000 -0.00593 -0.00698 2.77577 D88 0.07257 0.00019 0.00000 -0.00978 -0.01033 0.06223 D89 -3.03727 0.00013 0.00000 -0.07781 -0.07776 -3.11503 D90 -0.79933 -0.00004 0.00000 0.12722 0.12430 -0.67503 D91 -1.63083 0.00067 0.00000 -0.03360 -0.03386 -1.66469 D92 0.60711 0.00050 0.00000 0.17143 0.16821 0.77532 D93 1.86136 0.00053 0.00000 -0.05167 -0.05087 1.81049 D94 -2.18388 0.00035 0.00000 0.15336 0.15119 -2.03269 D95 -2.88834 -0.00009 0.00000 0.06849 0.06921 -2.81913 D96 0.56464 0.00063 0.00000 -0.11781 -0.11912 0.44551 D97 -1.64288 -0.00034 0.00000 0.04566 0.04630 -1.59658 D98 1.81009 0.00038 0.00000 -0.14063 -0.14204 1.66806 D99 1.84323 -0.00033 0.00000 0.04167 0.04293 1.88616 D100 -0.98698 0.00039 0.00000 -0.14462 -0.14540 -1.13238 D101 0.05766 -0.00093 0.00000 0.19991 0.19671 0.25437 D102 -0.29295 0.00165 0.00000 0.31197 0.31255 0.01960 D103 0.02804 -0.00051 0.00000 0.11446 0.11469 0.14273 D104 -2.08905 -0.00060 0.00000 0.19910 0.19714 -1.89191 D105 -2.43965 0.00198 0.00000 0.31116 0.31298 -2.12667 D106 -2.11867 -0.00017 0.00000 0.11366 0.11512 -2.00355 D107 2.06648 -0.00098 0.00000 0.20668 0.20323 2.26971 D108 1.71588 0.00161 0.00000 0.31874 0.31907 2.03495 D109 2.03686 -0.00055 0.00000 0.12123 0.12121 2.15807 D110 0.35163 0.00020 0.00000 -0.19275 -0.19336 0.15827 D111 0.81329 0.00031 0.00000 -0.19647 -0.20525 0.60804 D112 0.17299 0.00029 0.00000 -0.11577 -0.11449 0.05850 D113 2.49382 -0.00046 0.00000 -0.19097 -0.19074 2.30308 D114 2.95548 -0.00035 0.00000 -0.19468 -0.20263 2.75285 D115 2.31518 -0.00037 0.00000 -0.11399 -0.11187 2.20331 D116 -1.66375 -0.00058 0.00000 -0.19657 -0.19467 -1.85842 D117 -1.20209 -0.00047 0.00000 -0.20029 -0.20656 -1.40865 D118 -1.84238 -0.00049 0.00000 -0.11960 -0.11581 -1.95819 Item Value Threshold Converged? Maximum Force 0.018053 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.365742 0.001800 NO RMS Displacement 0.055658 0.001200 NO Predicted change in Energy=-1.368097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705396 -0.690876 0.243275 2 1 0 -1.226903 -1.529499 -0.170650 3 6 0 0.674346 -0.711337 0.241625 4 1 0 1.169019 -1.565252 -0.173761 5 6 0 -1.415548 0.447418 0.588741 6 1 0 -0.995042 1.144871 1.281117 7 6 0 1.416609 0.400772 0.598471 8 1 0 1.032039 1.102819 1.306215 9 8 0 2.776932 0.487034 0.567709 10 8 0 -2.774772 0.571523 0.600955 11 6 0 1.209875 0.998670 -2.078674 12 6 0 -1.075704 0.897110 -2.136817 13 8 0 0.102221 0.398700 -2.675382 14 8 0 -2.143167 0.627709 -2.606461 15 8 0 2.312722 0.836871 -2.501132 16 6 0 0.698749 1.768932 -0.929577 17 1 0 1.298511 2.544658 -0.509908 18 6 0 -0.689762 1.726378 -0.969498 19 1 0 -1.356505 2.484611 -0.623687 20 6 0 -3.639240 -0.426079 -0.006927 21 1 0 -3.488029 -0.452929 -1.071816 22 1 0 -3.467262 -1.397728 0.437071 23 1 0 -4.641251 -0.100694 0.217097 24 6 0 3.584338 -0.540762 -0.055930 25 1 0 3.596677 -1.429075 0.561891 26 1 0 3.231826 -0.768743 -1.047138 27 1 0 4.572821 -0.118598 -0.114357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070791 0.000000 3 C 1.379895 2.110476 0.000000 4 H 2.109949 2.396191 1.070709 0.000000 5 C 1.385415 2.126137 2.414717 3.363367 0.000000 6 H 2.128609 3.051826 2.704239 3.760931 1.068948 7 C 2.412626 3.362388 1.383864 2.126710 2.832558 8 H 2.714012 3.770019 2.133649 3.054128 2.633439 9 O 3.690439 4.543377 2.441985 2.710542 4.192720 10 O 2.450286 2.721316 3.697467 4.551866 1.364933 11 C 3.451706 3.996258 2.931672 3.194380 3.783098 12 C 2.885076 3.126836 3.362554 3.867248 2.783233 13 O 3.218381 3.429023 3.173080 3.354590 3.600069 14 O 3.453527 3.380275 4.224100 4.658078 3.281959 15 O 4.356009 4.853844 3.550203 3.534814 4.857879 16 C 3.065592 3.894066 2.742999 3.450971 2.919237 17 H 3.879639 4.805368 3.399395 4.125667 3.601605 18 C 2.704473 3.395204 3.044678 3.863042 2.142572 19 H 3.355486 4.041673 3.884225 4.793965 2.371419 20 C 2.956376 2.657764 4.330147 4.944179 2.462239 21 H 3.086929 2.661539 4.372330 4.871536 2.804149 22 H 2.857465 2.325058 4.202648 4.679347 2.763530 23 H 3.979945 3.721506 5.350614 6.004744 3.292979 24 C 4.302775 4.913125 2.930134 2.626257 5.137213 25 H 4.376561 4.879921 3.026175 2.540325 5.352041 26 H 4.144025 4.607304 2.864421 2.377475 5.074764 27 H 5.321182 5.969139 3.959314 3.698947 6.056012 6 7 8 9 10 6 H 0.000000 7 C 2.614526 0.000000 8 H 2.027672 1.068487 0.000000 9 O 3.894803 1.363402 1.992294 0.000000 10 O 1.989670 4.194859 3.907873 5.552447 0.000000 11 C 4.021347 2.750878 3.391157 3.117818 4.820818 12 C 3.427851 3.733601 4.042198 4.724980 3.238555 13 O 4.173085 3.527851 4.148910 4.204703 4.363638 14 O 4.086430 4.795320 5.061294 5.856836 3.269496 15 O 5.034041 3.255877 4.025763 3.123406 5.964558 16 C 2.854040 2.173043 2.356598 2.864259 3.980159 17 H 3.229172 2.416339 2.334140 2.753327 4.660355 18 C 2.344486 2.941523 2.921009 3.989606 2.854344 19 H 2.356658 3.677800 3.367345 4.742894 2.677898 20 C 3.334475 5.158663 5.087506 6.506247 1.453284 21 H 3.782095 5.251109 5.339138 6.543800 2.087200 22 H 3.645422 5.207001 5.220331 6.523753 2.093884 23 H 3.997301 6.090533 5.900919 7.449685 2.020635 24 C 5.059621 2.452300 3.327315 1.448169 6.488987 25 H 5.312849 2.846467 3.679928 2.084103 6.678269 26 H 5.191252 2.714923 3.725597 2.095622 6.371165 27 H 5.877482 3.277124 4.005873 2.014254 7.414517 11 12 13 14 15 11 C 0.000000 12 C 2.288573 0.000000 13 O 1.393887 1.387794 0.000000 14 O 3.414537 1.196920 2.258088 0.000000 15 O 1.192024 3.408488 2.260238 4.462039 0.000000 16 C 1.474781 2.316503 2.298089 3.491534 2.437915 17 H 2.204306 3.316345 3.274984 4.462664 2.812496 18 C 2.316992 1.482993 2.302174 2.449307 3.485977 19 H 3.303228 2.211012 3.269306 2.828130 4.438814 20 C 5.462231 3.585942 4.668987 3.179038 6.575862 21 H 5.019084 2.962456 4.023256 2.309019 6.111894 22 H 5.826432 4.196515 5.065148 3.888279 6.858184 23 H 6.380819 4.387443 5.578204 3.839724 7.524995 24 C 3.478422 5.302222 4.457494 6.377683 3.081216 25 H 4.308521 5.875825 5.102149 6.871290 4.020592 26 H 2.876821 4.745238 3.715983 5.768199 2.353051 27 H 4.051695 6.085051 5.178099 7.202226 3.423107 16 17 18 19 20 16 C 0.000000 17 H 1.066577 0.000000 18 C 1.389737 2.198644 0.000000 19 H 2.197688 2.658130 1.067263 0.000000 20 C 4.948485 5.784431 3.776113 3.750119 0.000000 21 H 4.741941 5.675582 3.548259 3.656961 1.075907 22 H 5.408430 6.257137 4.410553 4.544564 1.082041 23 H 5.772865 6.542721 4.512257 4.263834 1.077074 24 C 3.797969 3.866642 4.923663 5.821268 7.224654 25 H 4.566149 4.713902 5.538556 6.423126 7.327213 26 H 3.587491 3.873622 4.648711 5.640603 6.957802 27 H 4.385862 4.239163 5.641807 6.495615 8.218518 21 22 23 24 25 21 H 0.000000 22 H 1.780398 0.000000 23 H 1.765019 1.763218 0.000000 24 C 7.145496 7.120569 8.241876 0.000000 25 H 7.335866 7.065112 8.351464 1.082106 0.000000 26 H 6.727317 6.890303 8.001870 1.076444 1.777112 27 H 8.124396 8.159852 9.220050 1.076446 1.768479 26 27 26 H 0.000000 27 H 1.758135 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.743883 1.253618 -0.734590 2 1 0 1.259612 1.128694 -1.664650 3 6 0 -0.635646 1.281989 -0.748893 4 1 0 -1.135945 1.177800 -1.689778 5 6 0 1.457940 1.194931 0.451181 6 1 0 1.048235 1.627451 1.338715 7 6 0 -1.373545 1.267078 0.421732 8 1 0 -0.978038 1.699060 1.315393 9 8 0 -2.734342 1.232644 0.498637 10 8 0 2.816960 1.142916 0.566948 11 6 0 -1.213973 -1.461235 0.108406 12 6 0 1.070436 -1.521341 -0.015823 13 8 0 -0.115740 -1.846902 -0.658450 14 8 0 2.130108 -1.894647 -0.428565 15 8 0 -2.323656 -1.788705 -0.178453 16 6 0 -0.684443 -0.636831 1.210646 17 1 0 -1.278207 -0.484549 2.083481 18 6 0 0.703245 -0.683964 1.151756 19 1 0 1.374553 -0.617033 1.978748 20 6 0 3.672527 0.881108 -0.578257 21 1 0 3.503043 -0.113459 -0.952004 22 1 0 3.509878 1.621863 -1.350035 23 1 0 4.677693 0.969217 -0.201471 24 6 0 -3.550617 0.993987 -0.673511 25 1 0 -3.550800 1.868938 -1.310233 26 1 0 -3.214843 0.126462 -1.215164 27 1 0 -4.540678 0.817072 -0.289822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0342644 0.4932830 0.3871221 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.9059688421 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630308653 A.U. after 13 cycles Convg = 0.6465D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206502 -0.001070121 0.000152305 2 1 0.000131115 -0.000016137 -0.000480595 3 6 -0.001360835 -0.000266529 0.001445134 4 1 0.000059035 0.000158921 -0.000351010 5 6 0.001622086 0.000707887 0.000308112 6 1 -0.000025477 0.000100302 0.000021220 7 6 -0.000279298 0.000282400 -0.000145191 8 1 -0.000382896 -0.000155873 -0.000046701 9 8 -0.001326947 0.000843054 -0.000449807 10 8 -0.000572759 -0.000680370 -0.000447270 11 6 -0.002249056 0.001147434 0.001588900 12 6 -0.004140255 -0.000356765 -0.001370424 13 8 -0.000042653 -0.000346822 0.000002854 14 8 0.002618641 0.000876529 0.001427974 15 8 0.004388131 -0.000966831 -0.001919632 16 6 -0.000949251 0.000016569 0.000609177 17 1 -0.000160323 0.000351608 -0.000492936 18 6 -0.000557230 0.000349445 0.000273428 19 1 -0.000135889 -0.000010421 -0.000172796 20 6 0.000277112 0.000514932 -0.000248903 21 1 0.000699024 -0.000352044 0.000405026 22 1 -0.000322803 -0.000120049 -0.000084278 23 1 0.000116759 0.000348706 0.000155830 24 6 0.001303570 -0.000949897 -0.000633520 25 1 -0.000200891 -0.000076096 -0.000058048 26 1 0.000883090 0.000329438 0.000542697 27 1 0.000401499 -0.000659273 -0.000031544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388131 RMS 0.001012911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004038139 RMS 0.000453346 Search for a saddle point. Step number 73 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06191 -0.00126 0.00081 0.00144 0.00236 Eigenvalues --- 0.00315 0.00663 0.00961 0.01331 0.01479 Eigenvalues --- 0.01719 0.01823 0.01971 0.02110 0.02163 Eigenvalues --- 0.02596 0.02902 0.03055 0.03284 0.03771 Eigenvalues --- 0.03829 0.04217 0.04453 0.04724 0.04756 Eigenvalues --- 0.04847 0.05181 0.05210 0.05363 0.05634 Eigenvalues --- 0.05974 0.06063 0.07230 0.08465 0.08878 Eigenvalues --- 0.09470 0.10643 0.10958 0.11314 0.11812 Eigenvalues --- 0.12261 0.12705 0.14433 0.14543 0.14851 Eigenvalues --- 0.15475 0.16174 0.16687 0.17919 0.18069 Eigenvalues --- 0.21015 0.24164 0.27488 0.31773 0.33254 Eigenvalues --- 0.34212 0.34879 0.36506 0.36689 0.39054 Eigenvalues --- 0.40042 0.40071 0.40182 0.40378 0.40577 Eigenvalues --- 0.40669 0.40782 0.40964 0.41192 0.41660 Eigenvalues --- 0.45345 0.50570 0.54489 0.69286 0.80440 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.53759 0.52328 0.16376 -0.16101 -0.14226 D8 D11 D33 D82 R26 1 0.13633 -0.13591 0.13370 0.12605 0.12588 RFO step: Lambda0=3.480106449D-08 Lambda=-1.67833789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03863319 RMS(Int)= 0.00376236 Iteration 2 RMS(Cart)= 0.00317986 RMS(Int)= 0.00148573 Iteration 3 RMS(Cart)= 0.00002363 RMS(Int)= 0.00148552 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00148552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02350 0.00013 0.00000 0.00057 0.00057 2.02408 R2 2.60762 -0.00103 0.00000 -0.00600 -0.00558 2.60204 R3 2.61805 0.00037 0.00000 0.00207 0.00223 2.62028 R4 2.02335 0.00004 0.00000 0.00022 0.00022 2.02356 R5 2.61512 0.00020 0.00000 0.00258 0.00285 2.61797 R6 2.02002 0.00007 0.00000 0.00037 0.00037 2.02039 R7 2.57935 0.00041 0.00000 0.00693 0.00758 2.58693 R8 4.04887 0.00005 0.00000 -0.01632 -0.01530 4.03357 R9 2.01915 0.00000 0.00000 0.00040 0.00040 2.01955 R10 2.57646 0.00026 0.00000 -0.00255 -0.00131 2.57514 R11 4.10646 -0.00026 0.00000 0.01624 0.01739 4.12384 R12 2.73664 0.00166 0.00000 0.01482 0.01615 2.75279 R13 2.74631 -0.00039 0.00000 -0.00809 -0.00655 2.73976 R14 2.63407 0.00086 0.00000 0.00616 0.00658 2.64064 R15 2.25260 0.00404 0.00000 0.01196 0.01525 2.26785 R16 2.78693 0.00038 0.00000 -0.00058 0.00105 2.78798 R17 5.43640 0.00052 0.00000 0.07538 0.07436 5.51077 R18 2.62255 0.00080 0.00000 0.00788 0.00827 2.63082 R19 2.26185 -0.00284 0.00000 -0.01571 -0.01165 2.25020 R20 2.80245 -0.00004 0.00000 -0.00022 0.00154 2.80399 R21 5.59823 -0.00058 0.00000 0.01618 0.01432 5.61255 R22 4.36341 0.00020 0.00000 0.05726 0.05892 4.42234 R23 4.44662 -0.00040 0.00000 -0.01692 -0.01584 4.43078 R24 2.01554 -0.00003 0.00000 0.00035 0.00035 2.01589 R25 2.62622 0.00019 0.00000 0.00232 0.00142 2.62764 R26 6.77938 0.00118 0.00000 0.10277 0.09961 6.87899 R27 2.01683 0.00002 0.00000 -0.00014 -0.00014 2.01670 R28 6.70524 -0.00029 0.00000 0.04056 0.03714 6.74238 R29 2.03317 -0.00031 0.00000 0.00116 0.00087 2.03404 R30 2.04476 0.00002 0.00000 0.00142 0.00142 2.04618 R31 2.03538 0.00003 0.00000 0.00042 0.00042 2.03580 R32 2.04488 0.00003 0.00000 0.00024 0.00024 2.04512 R33 2.03419 -0.00048 0.00000 -0.00088 -0.00103 2.03316 R34 2.03419 0.00011 0.00000 0.00032 0.00032 2.03451 A1 2.06565 0.00011 0.00000 0.00379 0.00344 2.06909 A2 2.08315 0.00048 0.00000 0.00585 0.00560 2.08874 A3 2.12353 -0.00061 0.00000 -0.01242 -0.01208 2.11145 A4 2.06490 0.00005 0.00000 0.00131 0.00084 2.06574 A5 2.12244 0.00004 0.00000 -0.00095 -0.00055 2.12188 A6 2.08650 -0.00013 0.00000 -0.00416 -0.00453 2.08197 A7 2.08973 0.00019 0.00000 0.00563 0.00550 2.09523 A8 2.19862 -0.00043 0.00000 -0.01028 -0.01029 2.18833 A9 1.70667 0.00056 0.00000 0.01910 0.01890 1.72557 A10 1.90352 0.00016 0.00000 0.00177 0.00237 1.90589 A11 1.51911 -0.00007 0.00000 0.00454 0.00464 1.52375 A12 1.86456 -0.00029 0.00000 -0.01636 -0.01729 1.84728 A13 2.10107 -0.00024 0.00000 -0.00879 -0.00880 2.09227 A14 2.18975 -0.00008 0.00000 -0.00055 -0.00099 2.18876 A15 1.71879 0.00057 0.00000 0.01292 0.01244 1.73123 A16 1.90973 0.00027 0.00000 0.00483 0.00527 1.91500 A17 1.50394 -0.00013 0.00000 -0.01289 -0.01250 1.49144 A18 1.84824 -0.00040 0.00000 0.00672 0.00684 1.85508 A19 2.11892 0.00038 0.00000 0.01169 0.01020 2.12912 A20 2.12491 0.00016 0.00000 -0.00279 -0.00322 2.12169 A21 2.12359 -0.00025 0.00000 0.00350 0.00398 2.12756 A22 1.85767 -0.00056 0.00000 -0.00544 -0.00555 1.85212 A23 2.03485 0.00016 0.00000 0.02644 0.02647 2.06132 A24 2.30189 0.00081 0.00000 0.00193 0.00155 2.30344 A25 2.12218 0.00042 0.00000 0.00947 0.01085 2.13303 A26 1.86022 -0.00027 0.00000 -0.00226 -0.00264 1.85758 A27 2.30098 -0.00008 0.00000 -0.04638 -0.04714 2.25384 A28 2.30072 -0.00015 0.00000 -0.00725 -0.00827 2.29245 A29 1.93239 0.00027 0.00000 0.00221 0.00233 1.93472 A30 1.67556 -0.00001 0.00000 -0.01556 -0.01632 1.65923 A31 1.56626 0.00031 0.00000 0.01479 0.01504 1.58130 A32 1.90814 -0.00032 0.00000 -0.00443 -0.00406 1.90408 A33 0.85585 0.00022 0.00000 0.00572 0.00488 0.86074 A34 2.08467 -0.00014 0.00000 -0.00359 -0.00374 2.08093 A35 1.88378 0.00036 0.00000 0.00597 0.00593 1.88971 A36 2.20856 -0.00023 0.00000 -0.00142 -0.00123 2.20733 A37 1.70148 0.00007 0.00000 -0.02078 -0.02087 1.68062 A38 2.32247 0.00016 0.00000 0.02640 0.02602 2.34849 A39 1.72189 -0.00005 0.00000 -0.00247 -0.00332 1.71856 A40 1.91329 -0.00023 0.00000 -0.00510 -0.00488 1.90841 A41 1.54761 0.00019 0.00000 0.00809 0.00852 1.55613 A42 0.91120 0.00007 0.00000 -0.01412 -0.01545 0.89575 A43 1.87523 0.00020 0.00000 -0.00104 -0.00075 1.87447 A44 2.08258 -0.00020 0.00000 -0.00462 -0.00514 2.07745 A45 2.20571 0.00002 0.00000 0.00468 0.00490 2.21061 A46 2.51082 -0.00006 0.00000 -0.03496 -0.03567 2.47515 A47 1.52380 0.00002 0.00000 0.02798 0.02830 1.55210 A48 1.92573 -0.00003 0.00000 0.02241 0.01790 1.94363 A49 1.92862 0.00009 0.00000 -0.00399 -0.00151 1.92711 A50 1.83279 -0.00013 0.00000 -0.00622 -0.00573 1.82706 A51 1.94055 -0.00003 0.00000 -0.00627 -0.00664 1.93391 A52 1.92213 0.00012 0.00000 -0.00684 -0.00442 1.91771 A53 1.91112 -0.00003 0.00000 0.00083 0.00037 1.91149 A54 2.04754 0.00007 0.00000 -0.01465 -0.01593 2.03161 A55 0.75597 -0.00057 0.00000 -0.01065 -0.00894 0.74702 A56 2.38620 -0.00052 0.00000 -0.05376 -0.06038 2.32582 A57 1.63781 0.00004 0.00000 -0.02537 -0.02355 1.61426 A58 1.92102 -0.00009 0.00000 -0.00314 -0.00164 1.91938 A59 1.94365 -0.00034 0.00000 -0.00395 -0.00825 1.93540 A60 1.83072 0.00068 0.00000 0.00555 0.00683 1.83755 A61 1.93436 0.00008 0.00000 0.00147 0.00238 1.93674 A62 1.92034 -0.00011 0.00000 -0.00322 -0.00362 1.91672 A63 1.91113 -0.00020 0.00000 0.00345 0.00446 1.91559 A64 2.01554 0.00001 0.00000 -0.00092 -0.00335 2.01219 A65 0.74036 0.00087 0.00000 -0.01540 -0.01415 0.72621 A66 2.15602 0.00057 0.00000 0.05826 0.05351 2.20953 A67 1.62206 0.00004 0.00000 -0.00648 -0.00523 1.61683 D1 0.00013 -0.00002 0.00000 0.00334 0.00330 0.00343 D2 2.99448 -0.00032 0.00000 -0.02673 -0.02716 2.96732 D3 -2.98256 0.00011 0.00000 0.02289 0.02342 -2.95913 D4 0.01179 -0.00019 0.00000 -0.00718 -0.00704 0.00476 D5 2.78729 0.00002 0.00000 0.00976 0.00998 2.79727 D6 0.14213 0.00017 0.00000 0.01633 0.01521 0.15734 D7 -1.90706 0.00029 0.00000 0.02681 0.02721 -1.87985 D8 -0.51476 -0.00014 0.00000 -0.01019 -0.01058 -0.52534 D9 3.12326 0.00000 0.00000 -0.00362 -0.00535 3.11791 D10 1.07408 0.00012 0.00000 0.00686 0.00665 1.08073 D11 0.52574 0.00016 0.00000 0.00457 0.00499 0.53073 D12 -3.08748 0.00009 0.00000 -0.00652 -0.00581 -3.09328 D13 -1.05416 0.00001 0.00000 0.01340 0.01375 -1.04042 D14 -2.76487 -0.00012 0.00000 -0.02541 -0.02530 -2.79018 D15 -0.09491 -0.00019 0.00000 -0.03650 -0.03610 -0.13101 D16 1.93840 -0.00027 0.00000 -0.01658 -0.01654 1.92186 D17 -0.21424 -0.00017 0.00000 0.02912 0.03007 -0.18418 D18 -2.90293 -0.00006 0.00000 0.03376 0.03361 -2.86932 D19 1.76201 0.00007 0.00000 0.03407 0.03401 1.79602 D20 0.98355 -0.00009 0.00000 -0.01182 -0.01144 0.97211 D21 -0.97292 -0.00022 0.00000 -0.00800 -0.00765 -0.98057 D22 3.06871 -0.00026 0.00000 -0.01534 -0.01547 3.05324 D23 1.53941 -0.00013 0.00000 -0.04435 -0.04475 1.49466 D24 3.07122 0.00011 0.00000 -0.00521 -0.00472 3.06650 D25 1.11475 -0.00002 0.00000 -0.00138 -0.00093 1.11382 D26 -1.12681 -0.00007 0.00000 -0.00873 -0.00875 -1.13556 D27 -2.65611 0.00006 0.00000 -0.03774 -0.03803 -2.69414 D28 -1.30906 0.00024 0.00000 -0.00280 -0.00174 -1.31080 D29 3.01766 0.00011 0.00000 0.00103 0.00205 3.01971 D30 0.77610 0.00006 0.00000 -0.00632 -0.00577 0.77033 D31 -0.75320 0.00019 0.00000 -0.03532 -0.03505 -0.78825 D32 0.17391 0.00016 0.00000 -0.00637 -0.00563 0.16828 D33 2.88692 -0.00001 0.00000 -0.01944 -0.01858 2.86833 D34 -1.79872 -0.00022 0.00000 -0.02977 -0.02833 -1.82705 D35 -1.09544 -0.00024 0.00000 -0.00504 -0.00530 -1.10075 D36 3.10050 -0.00014 0.00000 -0.00233 -0.00228 3.09822 D37 0.84895 0.00006 0.00000 -0.00616 -0.00656 0.84239 D38 -1.43445 -0.00035 0.00000 -0.04403 -0.04380 -1.47825 D39 3.09043 0.00001 0.00000 0.00545 0.00526 3.09569 D40 1.00319 0.00012 0.00000 0.00816 0.00828 1.01146 D41 -1.24837 0.00031 0.00000 0.00433 0.00400 -1.24436 D42 2.75142 -0.00010 0.00000 -0.03354 -0.03324 2.71818 D43 1.18607 -0.00023 0.00000 0.00382 0.00312 1.18919 D44 -0.90117 -0.00012 0.00000 0.00653 0.00614 -0.89503 D45 3.13046 0.00008 0.00000 0.00270 0.00186 3.13232 D46 0.84707 -0.00034 0.00000 -0.03517 -0.03538 0.81168 D47 -1.27691 0.00057 0.00000 0.12813 0.12847 -1.14844 D48 0.87553 0.00037 0.00000 0.12504 0.12468 1.00021 D49 2.94118 0.00036 0.00000 0.13039 0.12973 3.07091 D50 -1.13865 -0.00006 0.00000 0.07537 0.07889 -1.05976 D51 1.01457 -0.00005 0.00000 0.08015 0.08185 1.09642 D52 3.07378 -0.00011 0.00000 0.07560 0.07831 -3.13109 D53 -2.98118 0.00000 0.00000 0.00023 0.00036 -2.98083 D54 0.16978 -0.00002 0.00000 0.00129 0.00158 0.17136 D55 2.24126 -0.00006 0.00000 0.03358 0.03241 2.27367 D56 1.85008 -0.00023 0.00000 -0.00469 -0.00471 1.84537 D57 -2.80817 0.00010 0.00000 0.00304 0.00289 -2.80528 D58 -0.11465 0.00003 0.00000 0.00475 0.00467 -0.10999 D59 -1.28081 -0.00024 0.00000 -0.00348 -0.00332 -1.28413 D60 0.34413 0.00009 0.00000 0.00425 0.00427 0.34841 D61 3.03765 0.00002 0.00000 0.00596 0.00605 3.04370 D62 -2.32549 0.00054 0.00000 0.13423 0.13370 -2.19179 D63 2.99548 0.00012 0.00000 -0.00277 -0.00288 2.99261 D64 -0.15687 -0.00002 0.00000 -0.00684 -0.00717 -0.16404 D65 -2.27915 0.00019 0.00000 0.01948 0.02034 -2.25881 D66 -1.90682 0.00022 0.00000 0.01633 0.01657 -1.89025 D67 0.07977 0.00001 0.00000 0.00943 0.00967 0.08944 D68 2.74692 0.00007 0.00000 0.00920 0.00952 2.75644 D69 1.22248 0.00007 0.00000 0.01183 0.01190 1.23438 D70 -3.07412 -0.00014 0.00000 0.00493 0.00499 -3.06913 D71 -0.40697 -0.00009 0.00000 0.00470 0.00485 -0.40212 D72 1.88767 -0.00012 0.00000 0.11731 0.11831 2.00598 D73 0.07269 -0.00009 0.00000 0.00295 0.00282 0.07552 D74 -1.78140 -0.00003 0.00000 0.00846 0.00906 -1.77234 D75 1.87770 -0.00002 0.00000 0.01215 0.01293 1.89064 D76 -0.83584 0.00009 0.00000 0.01434 0.01573 -0.82011 D77 1.87555 -0.00008 0.00000 -0.01399 -0.01486 1.86069 D78 0.02145 -0.00001 0.00000 -0.00849 -0.00862 0.01283 D79 -2.60263 0.00000 0.00000 -0.00479 -0.00475 -2.60737 D80 0.96702 0.00011 0.00000 -0.00260 -0.00195 0.96506 D81 -1.75487 -0.00011 0.00000 -0.01262 -0.01352 -1.76839 D82 2.67423 -0.00005 0.00000 -0.00711 -0.00729 2.66694 D83 0.05014 -0.00004 0.00000 -0.00342 -0.00341 0.04673 D84 -2.66340 0.00007 0.00000 -0.00123 -0.00062 -2.66402 D85 0.97076 -0.00012 0.00000 -0.00092 -0.00246 0.96830 D86 -0.88333 -0.00005 0.00000 0.00459 0.00377 -0.87956 D87 2.77577 -0.00004 0.00000 0.00828 0.00765 2.78342 D88 0.06223 0.00007 0.00000 0.01047 0.01044 0.07267 D89 -3.11503 -0.00010 0.00000 -0.05809 -0.05811 3.11004 D90 -0.67503 -0.00014 0.00000 0.08292 0.08279 -0.59223 D91 -1.66469 0.00030 0.00000 -0.01833 -0.01859 -1.68328 D92 0.77532 0.00027 0.00000 0.12269 0.12231 0.89763 D93 1.81049 0.00037 0.00000 -0.02809 -0.02782 1.78268 D94 -2.03269 0.00033 0.00000 0.11293 0.11309 -1.91960 D95 -2.81913 0.00021 0.00000 -0.05903 -0.06082 -2.87995 D96 0.44551 0.00023 0.00000 0.08868 0.09048 0.53600 D97 -1.59658 -0.00009 0.00000 -0.04833 -0.05046 -1.64704 D98 1.66806 -0.00008 0.00000 0.09939 0.10085 1.76891 D99 1.88616 -0.00001 0.00000 -0.04831 -0.04991 1.83625 D100 -1.13238 0.00000 0.00000 0.09940 0.10140 -1.03098 D101 0.25437 -0.00023 0.00000 -0.12717 -0.12933 0.12504 D102 0.01960 -0.00001 0.00000 -0.20732 -0.20155 -0.18194 D103 0.14273 -0.00014 0.00000 -0.06798 -0.06913 0.07360 D104 -1.89191 -0.00030 0.00000 -0.13346 -0.13536 -2.02727 D105 -2.12667 -0.00008 0.00000 -0.21361 -0.20758 -2.33426 D106 -2.00355 -0.00021 0.00000 -0.07427 -0.07516 -2.07871 D107 2.26971 -0.00033 0.00000 -0.12567 -0.12847 2.14123 D108 2.03495 -0.00011 0.00000 -0.20582 -0.20069 1.83425 D109 2.15807 -0.00024 0.00000 -0.06648 -0.06827 2.08980 D110 0.15827 -0.00001 0.00000 -0.14309 -0.14083 0.01744 D111 0.60804 0.00087 0.00000 -0.17044 -0.17421 0.43384 D112 0.05850 0.00004 0.00000 -0.08156 -0.08007 -0.02157 D113 2.30308 -0.00031 0.00000 -0.14887 -0.14704 2.15604 D114 2.75285 0.00057 0.00000 -0.17622 -0.18042 2.57243 D115 2.20331 -0.00026 0.00000 -0.08734 -0.08628 2.11703 D116 -1.85842 -0.00052 0.00000 -0.14966 -0.14704 -2.00546 D117 -1.40865 0.00036 0.00000 -0.17701 -0.18042 -1.58907 D118 -1.95819 -0.00048 0.00000 -0.08812 -0.08628 -2.04447 Item Value Threshold Converged? Maximum Force 0.004038 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.241758 0.001800 NO RMS Displacement 0.038769 0.001200 NO Predicted change in Energy=-9.943361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704581 -0.697777 0.236283 2 1 0 -1.228727 -1.528105 -0.191583 3 6 0 0.672228 -0.716746 0.233854 4 1 0 1.168507 -1.560960 -0.199360 5 6 0 -1.401902 0.449703 0.582228 6 1 0 -0.980146 1.143062 1.278251 7 6 0 1.413712 0.401082 0.580148 8 1 0 1.022473 1.101774 1.285896 9 8 0 2.773521 0.485821 0.553510 10 8 0 -2.764897 0.576934 0.589872 11 6 0 1.199984 1.011213 -2.082480 12 6 0 -1.093921 0.907028 -2.135542 13 8 0 0.088100 0.404371 -2.672473 14 8 0 -2.161388 0.642684 -2.592197 15 8 0 2.310909 0.847819 -2.506006 16 6 0 0.684188 1.787615 -0.938901 17 1 0 1.282140 2.569783 -0.528234 18 6 0 -0.705092 1.738690 -0.969851 19 1 0 -1.377048 2.492264 -0.624171 20 6 0 -3.624998 -0.436888 0.011635 21 1 0 -3.429357 -0.564260 -1.039112 22 1 0 -3.511488 -1.374924 0.540445 23 1 0 -4.624463 -0.061360 0.155234 24 6 0 3.599787 -0.552187 -0.048019 25 1 0 3.509956 -1.470343 0.517798 26 1 0 3.331470 -0.707085 -1.078347 27 1 0 4.609137 -0.182704 0.013576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071095 0.000000 3 C 1.376941 2.110197 0.000000 4 H 2.107920 2.397472 1.070824 0.000000 5 C 1.386595 2.130844 2.404991 3.355688 0.000000 6 H 2.133149 3.058977 2.698146 3.756565 1.069146 7 C 2.410995 3.361520 1.385372 2.125409 2.816034 8 H 2.706064 3.763922 2.129901 3.052451 2.607285 9 O 3.687646 4.541922 2.442085 2.707803 4.175678 10 O 2.448432 2.720603 3.689741 4.545893 1.368942 11 C 3.453213 3.990272 2.937647 3.187978 3.766401 12 C 2.890076 3.118818 3.371937 3.867602 2.773134 13 O 3.209975 3.409298 3.169360 3.338577 3.579838 14 O 3.452453 3.368253 4.226582 4.655097 3.269716 15 O 4.359151 4.850834 3.555273 3.525324 4.845684 16 C 3.080083 3.900222 2.765379 3.463299 2.907854 17 H 3.899807 4.817725 3.428417 4.145372 3.596101 18 C 2.718664 3.398801 3.061876 3.871914 2.134475 19 H 3.371789 4.046295 3.903010 4.805095 2.372357 20 C 2.940641 2.640865 4.312060 4.928058 2.460443 21 H 3.011455 2.547562 4.297289 4.779011 2.787012 22 H 2.903406 2.402150 4.246254 4.741758 2.789509 23 H 3.972036 3.715191 5.337663 5.994417 3.290655 24 C 4.316202 4.928242 2.945697 2.636597 5.139833 25 H 4.293999 4.791835 2.949786 2.450492 5.274190 26 H 4.244767 4.717608 2.965389 2.485986 5.147861 27 H 5.343266 5.994402 3.979067 3.712528 6.070905 6 7 8 9 10 6 H 0.000000 7 C 2.601622 0.000000 8 H 2.003059 1.068699 0.000000 9 O 3.879076 1.362708 1.995484 0.000000 10 O 1.994919 4.182318 3.886396 5.539287 0.000000 11 C 4.008100 2.739987 3.374266 3.114562 4.801078 12 C 3.423834 3.730841 4.027814 4.729220 3.213877 13 O 4.158730 3.512378 4.126513 4.198224 4.337311 14 O 4.077509 4.785759 5.038586 5.854350 3.239462 15 O 5.023824 3.244824 4.012865 3.115395 5.951609 16 C 2.846264 2.182244 2.352560 2.878762 3.962207 17 H 3.227516 2.439075 2.348095 2.781598 4.647592 18 C 2.341877 2.946358 2.911793 3.998882 2.832880 19 H 2.365816 3.689413 3.367421 4.758148 2.658668 20 C 3.331036 5.139455 5.058677 6.487378 1.449817 21 H 3.779385 5.197037 5.291514 6.489592 2.097002 22 H 3.645861 5.235777 5.219820 6.554684 2.090357 23 H 3.999106 6.070746 5.875301 7.428876 2.013533 24 C 5.060499 2.466220 3.340279 1.456713 6.495461 25 H 5.250638 2.810758 3.659691 2.090501 6.600782 26 H 5.250394 2.767027 3.767371 2.096972 6.449601 27 H 5.881933 3.297355 4.016570 2.026805 7.435425 11 12 13 14 15 11 C 0.000000 12 C 2.296883 0.000000 13 O 1.397367 1.392169 0.000000 14 O 3.419715 1.190756 2.263501 0.000000 15 O 1.200094 3.425437 2.272716 4.477829 0.000000 16 C 1.475337 2.317122 2.296510 3.484475 2.446478 17 H 2.202628 3.315698 3.272996 4.453262 2.816933 18 C 2.323032 1.483807 2.304014 2.440089 3.499955 19 H 3.310781 2.208478 3.271315 2.812341 4.454944 20 C 5.455527 3.580898 4.658246 3.176094 6.574495 21 H 5.000153 2.970035 3.997326 2.340199 6.090681 22 H 5.896724 4.267650 5.142545 3.963200 6.936984 23 H 6.331031 4.318583 5.515531 3.756433 7.483862 24 C 3.513162 5.340220 4.487171 6.410281 3.108524 25 H 4.272650 5.821322 5.039988 6.804492 3.994368 26 H 2.916173 4.827744 3.781008 5.855349 2.344670 27 H 4.176267 6.191211 5.291435 7.301461 3.562600 16 17 18 19 20 16 C 0.000000 17 H 1.066761 0.000000 18 C 1.390486 2.198825 0.000000 19 H 2.200972 2.662046 1.067190 0.000000 20 C 4.941763 5.780271 3.771248 3.746661 0.000000 21 H 4.739474 5.681674 3.567912 3.704928 1.076368 22 H 5.458371 6.299337 4.455496 4.568075 1.082791 23 H 5.726921 6.502153 4.457293 4.204067 1.077298 24 C 3.843054 3.917754 4.962849 5.862552 7.225951 25 H 4.552058 4.730748 5.502511 6.394464 7.227158 26 H 3.640203 3.903876 4.720955 5.710714 7.046525 27 H 4.493839 4.351856 5.735844 6.587608 8.238058 21 22 23 24 25 21 H 0.000000 22 H 1.777335 0.000000 23 H 1.762852 1.764243 0.000000 24 C 7.098681 7.182855 8.241390 0.000000 25 H 7.169311 7.022129 8.263502 1.082233 0.000000 26 H 6.762449 7.063467 8.076853 1.075902 1.778229 27 H 8.116102 8.224568 9.235483 1.076615 1.766480 26 27 26 H 0.000000 27 H 1.760598 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.737515 1.262193 -0.731704 2 1 0 1.254444 1.133277 -1.660902 3 6 0 -0.639153 1.287446 -0.742505 4 1 0 -1.142603 1.173852 -1.680747 5 6 0 1.440606 1.187776 0.461095 6 1 0 1.030416 1.613804 1.351778 7 6 0 -1.374673 1.245470 0.430740 8 1 0 -0.971817 1.665696 1.326974 9 8 0 -2.734721 1.212522 0.509198 10 8 0 2.803566 1.130926 0.575589 11 6 0 -1.204424 -1.469232 0.100683 12 6 0 1.088287 -1.518976 -0.028430 13 8 0 -0.102449 -1.835445 -0.676603 14 8 0 2.148094 -1.875236 -0.438048 15 8 0 -2.322158 -1.795168 -0.190285 16 6 0 -0.669851 -0.664757 1.215883 17 1 0 -1.260865 -0.534556 2.094364 18 6 0 0.718728 -0.698575 1.151422 19 1 0 1.396383 -0.639273 1.973712 20 6 0 3.653913 0.917644 -0.579136 21 1 0 3.441085 -0.024516 -1.054117 22 1 0 3.548901 1.734897 -1.281636 23 1 0 4.655660 0.910047 -0.182882 24 6 0 -3.570902 1.011385 -0.666540 25 1 0 -3.471990 1.853588 -1.338953 26 1 0 -3.319504 0.090653 -1.163145 27 1 0 -4.579043 0.959497 -0.292298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0335905 0.4929624 0.3874172 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.4549776564 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630376543 A.U. after 13 cycles Convg = 0.5105D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303078 0.002120911 -0.000246170 2 1 -0.000143285 0.000031961 0.000752372 3 6 0.002253445 0.000747744 -0.002556876 4 1 0.000123027 -0.000370586 0.000451470 5 6 -0.003015264 0.000225543 -0.001080279 6 1 -0.000316146 -0.000537746 0.000084424 7 6 -0.000251479 -0.000915463 0.000855818 8 1 0.000971836 -0.000004047 0.000163590 9 8 0.002994173 -0.000518551 -0.001387823 10 8 0.001866651 0.000266497 -0.000588536 11 6 0.005644356 -0.000696235 -0.002860735 12 6 0.006738284 0.002231293 0.004583473 13 8 0.000546262 0.000093925 -0.000538453 14 8 -0.005333880 -0.002516764 -0.004193527 15 8 -0.010151957 0.000643026 0.002874463 16 6 0.001178793 -0.000641973 0.000348282 17 1 -0.000106744 -0.000239037 0.000455102 18 6 0.001192492 -0.001890195 0.000250406 19 1 0.000338888 0.000245089 0.000281363 20 6 -0.001559126 -0.000911023 0.000540516 21 1 0.001057632 0.001087037 0.000461578 22 1 -0.000033447 0.000152976 -0.000051899 23 1 -0.000104341 -0.000351376 -0.000259145 24 6 -0.003470778 0.000672610 0.000945239 25 1 0.000168826 -0.000037463 -0.000073364 26 1 0.000186614 0.000261866 0.000338727 27 1 -0.000471755 0.000849980 0.000449983 ------------------------------------------------------------------- Cartesian Forces: Max 0.010151957 RMS 0.002082747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008288040 RMS 0.000931744 Search for a saddle point. Step number 74 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 38 39 40 44 45 46 47 50 54 59 61 62 63 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06263 -0.00015 0.00072 0.00203 0.00227 Eigenvalues --- 0.00346 0.00686 0.00946 0.01330 0.01474 Eigenvalues --- 0.01742 0.01845 0.01971 0.02097 0.02144 Eigenvalues --- 0.02568 0.02871 0.03038 0.03287 0.03755 Eigenvalues --- 0.03833 0.04222 0.04402 0.04727 0.04747 Eigenvalues --- 0.04842 0.05146 0.05213 0.05364 0.05630 Eigenvalues --- 0.05991 0.06054 0.07222 0.08481 0.08806 Eigenvalues --- 0.09510 0.10738 0.10967 0.11309 0.11783 Eigenvalues --- 0.12263 0.12692 0.14390 0.14577 0.14810 Eigenvalues --- 0.15443 0.16242 0.16686 0.17893 0.18100 Eigenvalues --- 0.21024 0.24235 0.27537 0.31747 0.33256 Eigenvalues --- 0.34301 0.34799 0.36550 0.36592 0.39053 Eigenvalues --- 0.40041 0.40070 0.40182 0.40378 0.40577 Eigenvalues --- 0.40668 0.40782 0.40962 0.41191 0.41668 Eigenvalues --- 0.45361 0.50582 0.54509 0.69447 0.80536 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D33 1 0.53153 0.52865 -0.16162 0.15624 0.14381 D11 R28 D82 D8 D18 1 -0.14293 0.13614 0.13142 0.12962 -0.12828 RFO step: Lambda0=1.401360444D-05 Lambda=-8.51485302D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.04933755 RMS(Int)= 0.00405421 Iteration 2 RMS(Cart)= 0.00368920 RMS(Int)= 0.00210344 Iteration 3 RMS(Cart)= 0.00001830 RMS(Int)= 0.00210338 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00210338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02408 -0.00026 0.00000 -0.00005 -0.00005 2.02403 R2 2.60204 0.00185 0.00000 0.00553 0.00684 2.60888 R3 2.62028 -0.00060 0.00000 -0.00617 -0.00557 2.61472 R4 2.02356 0.00017 0.00000 0.00076 0.00076 2.02433 R5 2.61797 -0.00066 0.00000 -0.00426 -0.00348 2.61449 R6 2.02039 -0.00042 0.00000 -0.00141 -0.00141 2.01898 R7 2.58693 -0.00132 0.00000 -0.01134 -0.00990 2.57703 R8 4.03357 -0.00117 0.00000 0.05178 0.05279 4.08636 R9 2.01955 -0.00025 0.00000 -0.00042 -0.00042 2.01912 R10 2.57514 -0.00020 0.00000 0.00387 0.00507 2.58021 R11 4.12384 -0.00012 0.00000 -0.04374 -0.04337 4.08048 R12 2.75279 -0.00311 0.00000 -0.01392 -0.01229 2.74050 R13 2.73976 0.00035 0.00000 0.00076 0.00374 2.74350 R14 2.64064 -0.00174 0.00000 -0.01099 -0.01040 2.63024 R15 2.26785 -0.00829 0.00000 -0.01172 -0.00776 2.26009 R16 2.78798 -0.00058 0.00000 0.00727 0.00938 2.79736 R17 5.51077 -0.00104 0.00000 0.09854 0.09603 5.60680 R18 2.63082 -0.00104 0.00000 0.00089 0.00120 2.63202 R19 2.25020 0.00624 0.00000 0.01040 0.01747 2.26767 R20 2.80399 -0.00028 0.00000 -0.01131 -0.00859 2.79540 R21 5.61255 0.00049 0.00000 -0.05720 -0.06077 5.55178 R22 4.42234 -0.00011 0.00000 0.02240 0.02693 4.44927 R23 4.43078 0.00143 0.00000 0.03859 0.04191 4.47269 R24 2.01589 -0.00006 0.00000 0.00002 0.00002 2.01591 R25 2.62764 -0.00067 0.00000 -0.00324 -0.00509 2.62254 R26 6.87899 -0.00189 0.00000 -0.03054 -0.03439 6.84459 R27 2.01670 0.00005 0.00000 -0.00086 -0.00086 2.01583 R28 6.74238 0.00003 0.00000 0.07002 0.06342 6.80580 R29 2.03404 -0.00021 0.00000 -0.00144 -0.00082 2.03322 R30 2.04618 -0.00016 0.00000 -0.00080 -0.00080 2.04538 R31 2.03580 -0.00006 0.00000 -0.00090 -0.00090 2.03490 R32 2.04512 -0.00002 0.00000 0.00008 0.00008 2.04521 R33 2.03316 -0.00041 0.00000 -0.00038 0.00000 2.03316 R34 2.03451 -0.00012 0.00000 0.00069 0.00069 2.03519 A1 2.06909 -0.00038 0.00000 -0.00582 -0.00636 2.06273 A2 2.08874 -0.00086 0.00000 -0.00621 -0.00648 2.08226 A3 2.11145 0.00127 0.00000 0.01373 0.01431 2.12576 A4 2.06574 0.00000 0.00000 -0.00126 -0.00184 2.06391 A5 2.12188 -0.00005 0.00000 -0.00013 0.00065 2.12253 A6 2.08197 0.00011 0.00000 0.00266 0.00226 2.08423 A7 2.09523 -0.00030 0.00000 0.00013 -0.00029 2.09494 A8 2.18833 0.00057 0.00000 0.00376 0.00395 2.19228 A9 1.72557 -0.00123 0.00000 -0.01001 -0.01127 1.71430 A10 1.90589 -0.00018 0.00000 0.00508 0.00577 1.91166 A11 1.52375 0.00030 0.00000 -0.01570 -0.01515 1.50859 A12 1.84728 0.00078 0.00000 0.00527 0.00463 1.85191 A13 2.09227 0.00047 0.00000 0.00647 0.00647 2.09874 A14 2.18876 0.00008 0.00000 0.00272 0.00301 2.19177 A15 1.73123 -0.00122 0.00000 -0.01526 -0.01645 1.71478 A16 1.91500 -0.00041 0.00000 -0.00743 -0.00712 1.90788 A17 1.49144 0.00030 0.00000 0.02093 0.02138 1.51281 A18 1.85508 0.00078 0.00000 -0.00549 -0.00599 1.84910 A19 2.12912 -0.00076 0.00000 -0.01033 -0.00959 2.11953 A20 2.12169 0.00025 0.00000 -0.00295 -0.00168 2.12002 A21 2.12756 -0.00048 0.00000 -0.00419 -0.00353 2.12403 A22 1.85212 0.00083 0.00000 0.00418 0.00384 1.85596 A23 2.06132 -0.00045 0.00000 0.09884 0.09796 2.15928 A24 2.30344 -0.00035 0.00000 -0.00001 -0.00034 2.30310 A25 2.13303 -0.00193 0.00000 -0.00849 -0.00672 2.12631 A26 1.85758 0.00042 0.00000 -0.00141 -0.00256 1.85503 A27 2.25384 0.00007 0.00000 -0.11466 -0.11513 2.13870 A28 2.29245 0.00151 0.00000 0.01001 0.00935 2.30180 A29 1.93472 -0.00049 0.00000 -0.00130 -0.00063 1.93409 A30 1.65923 -0.00026 0.00000 0.03596 0.03448 1.69372 A31 1.58130 -0.00032 0.00000 -0.02621 -0.02530 1.55600 A32 1.90408 0.00069 0.00000 0.00988 0.00934 1.91342 A33 0.86074 -0.00064 0.00000 0.01188 0.01226 0.87299 A34 2.08093 0.00012 0.00000 0.00127 0.00157 2.08250 A35 1.88971 -0.00048 0.00000 -0.00936 -0.00946 1.88026 A36 2.20733 0.00030 0.00000 0.00144 0.00158 2.20891 A37 1.68062 0.00004 0.00000 -0.06837 -0.06841 1.61221 A38 2.34849 -0.00031 0.00000 0.06533 0.06531 2.41380 A39 1.71856 -0.00009 0.00000 -0.02546 -0.02823 1.69033 A40 1.90841 0.00061 0.00000 0.00277 0.00261 1.91102 A41 1.55613 -0.00030 0.00000 -0.00240 -0.00070 1.55544 A42 0.89575 -0.00031 0.00000 -0.02875 -0.02808 0.86767 A43 1.87447 -0.00031 0.00000 0.00722 0.00810 1.88257 A44 2.07745 0.00025 0.00000 0.00694 0.00614 2.08358 A45 2.21061 -0.00003 0.00000 -0.00207 -0.00205 2.20857 A46 2.47515 0.00010 0.00000 -0.08033 -0.07991 2.39524 A47 1.55210 -0.00001 0.00000 0.07729 0.07657 1.62867 A48 1.94363 -0.00049 0.00000 -0.00914 -0.01422 1.92942 A49 1.92711 0.00014 0.00000 -0.00160 0.00136 1.92847 A50 1.82706 0.00044 0.00000 0.00661 0.00691 1.83397 A51 1.93391 0.00007 0.00000 0.00203 0.00202 1.93593 A52 1.91771 -0.00009 0.00000 -0.00051 0.00180 1.91951 A53 1.91149 -0.00006 0.00000 0.00296 0.00250 1.91399 A54 2.03161 0.00019 0.00000 0.00228 0.00176 2.03337 A55 0.74702 0.00155 0.00000 -0.00946 -0.00632 0.74070 A56 2.32582 0.00175 0.00000 -0.05311 -0.06253 2.26329 A57 1.61426 0.00024 0.00000 0.00598 0.01019 1.62445 A58 1.91938 0.00054 0.00000 0.00795 0.00969 1.92907 A59 1.93540 0.00039 0.00000 0.00385 0.00037 1.93576 A60 1.83755 -0.00135 0.00000 -0.00750 -0.00698 1.83057 A61 1.93674 -0.00030 0.00000 -0.00312 -0.00314 1.93360 A62 1.91672 0.00006 0.00000 -0.00437 -0.00468 1.91204 A63 1.91559 0.00061 0.00000 0.00298 0.00458 1.92017 A64 2.01219 0.00016 0.00000 0.00483 0.00395 2.01613 A65 0.72621 -0.00152 0.00000 0.00589 0.00768 0.73389 A66 2.20953 -0.00076 0.00000 0.06656 0.06114 2.27067 A67 1.61683 0.00012 0.00000 -0.01043 -0.00835 1.60848 D1 0.00343 0.00011 0.00000 -0.00335 -0.00346 -0.00003 D2 2.96732 0.00048 0.00000 0.00515 0.00383 2.97116 D3 -2.95913 -0.00003 0.00000 -0.01347 -0.01242 -2.97156 D4 0.00476 0.00035 0.00000 -0.00497 -0.00513 -0.00037 D5 2.79727 -0.00005 0.00000 -0.00432 -0.00411 2.79316 D6 0.15734 -0.00019 0.00000 -0.02819 -0.02997 0.12737 D7 -1.87985 -0.00047 0.00000 -0.02850 -0.02839 -1.90824 D8 -0.52534 0.00014 0.00000 0.00598 0.00500 -0.52034 D9 3.11791 -0.00001 0.00000 -0.01789 -0.02086 3.09705 D10 1.08073 -0.00028 0.00000 -0.01819 -0.01929 1.06144 D11 0.53073 -0.00019 0.00000 -0.00676 -0.00585 0.52488 D12 -3.09328 0.00008 0.00000 -0.00401 -0.00140 -3.09469 D13 -1.04042 0.00009 0.00000 -0.02342 -0.02227 -1.06268 D14 -2.79018 0.00018 0.00000 0.00143 0.00111 -2.78906 D15 -0.13101 0.00045 0.00000 0.00418 0.00556 -0.12544 D16 1.92186 0.00046 0.00000 -0.01523 -0.01530 1.90656 D17 -0.18418 0.00072 0.00000 0.03633 0.03668 -0.14749 D18 -2.86932 0.00065 0.00000 0.01579 0.01452 -2.85480 D19 1.79602 0.00009 0.00000 0.02964 0.02780 1.82381 D20 0.97211 0.00030 0.00000 0.07222 0.07267 1.04478 D21 -0.98057 0.00049 0.00000 0.07458 0.07526 -0.90530 D22 3.05324 0.00050 0.00000 0.07716 0.07712 3.13036 D23 1.49466 0.00026 0.00000 -0.02390 -0.02407 1.47060 D24 3.06650 -0.00001 0.00000 0.06959 0.06996 3.13646 D25 1.11382 0.00019 0.00000 0.07195 0.07256 1.18638 D26 -1.13556 0.00019 0.00000 0.07454 0.07441 -1.06115 D27 -2.69414 -0.00004 0.00000 -0.02653 -0.02677 -2.72091 D28 -1.31080 -0.00007 0.00000 0.07067 0.07185 -1.23894 D29 3.01971 0.00012 0.00000 0.07304 0.07445 3.09416 D30 0.77033 0.00013 0.00000 0.07562 0.07630 0.84664 D31 -0.78825 -0.00011 0.00000 -0.02545 -0.02488 -0.81313 D32 0.16828 -0.00096 0.00000 -0.03685 -0.03727 0.13101 D33 2.86833 -0.00051 0.00000 -0.03135 -0.03033 2.83800 D34 -1.82705 -0.00002 0.00000 -0.01246 -0.01107 -1.83811 D35 -1.10075 0.00032 0.00000 0.06274 0.06266 -1.03808 D36 3.09822 0.00025 0.00000 0.06206 0.06215 -3.12281 D37 0.84239 -0.00014 0.00000 0.06949 0.06919 0.91158 D38 -1.47825 0.00065 0.00000 -0.00697 -0.00728 -1.48553 D39 3.09569 -0.00020 0.00000 0.05324 0.05333 -3.13417 D40 1.01146 -0.00027 0.00000 0.05255 0.05282 1.06428 D41 -1.24436 -0.00066 0.00000 0.05998 0.05985 -1.18451 D42 2.71818 0.00013 0.00000 -0.01648 -0.01661 2.70157 D43 1.18919 0.00013 0.00000 0.05518 0.05488 1.24407 D44 -0.89503 0.00006 0.00000 0.05449 0.05437 -0.84066 D45 3.13232 -0.00033 0.00000 0.06192 0.06140 -3.08946 D46 0.81168 0.00046 0.00000 -0.01454 -0.01506 0.79662 D47 -1.14844 -0.00064 0.00000 0.06956 0.06864 -1.07980 D48 1.00021 -0.00038 0.00000 0.07372 0.07165 1.07186 D49 3.07091 -0.00023 0.00000 0.07488 0.07321 -3.13906 D50 -1.05976 0.00020 0.00000 0.04905 0.05198 -1.00778 D51 1.09642 0.00005 0.00000 0.04406 0.04559 1.14201 D52 -3.13109 0.00030 0.00000 0.05044 0.05310 -3.07799 D53 -2.98083 -0.00013 0.00000 -0.00035 -0.00173 -2.98256 D54 0.17136 0.00010 0.00000 0.00098 0.00080 0.17216 D55 2.27367 0.00013 0.00000 -0.00883 -0.00867 2.26500 D56 1.84537 0.00042 0.00000 0.02938 0.02835 1.87371 D57 -2.80528 -0.00008 0.00000 0.01969 0.01891 -2.78637 D58 -0.10999 -0.00011 0.00000 0.00678 0.00695 -0.10304 D59 -1.28413 0.00069 0.00000 0.03093 0.03126 -1.25287 D60 0.34841 0.00019 0.00000 0.02124 0.02183 0.37024 D61 3.04370 0.00016 0.00000 0.00833 0.00986 3.05356 D62 -2.19179 -0.00104 0.00000 0.10546 0.10512 -2.08666 D63 2.99261 -0.00032 0.00000 -0.01462 -0.01296 2.97964 D64 -0.16404 -0.00006 0.00000 -0.00762 -0.00739 -0.17144 D65 -2.25881 -0.00042 0.00000 0.00127 0.00190 -2.25691 D66 -1.89025 -0.00049 0.00000 0.01697 0.01802 -1.87223 D67 0.08944 0.00004 0.00000 0.01180 0.01174 0.10118 D68 2.75644 -0.00014 0.00000 0.03286 0.03382 2.79027 D69 1.23438 -0.00024 0.00000 0.02461 0.02416 1.25854 D70 -3.06913 0.00029 0.00000 0.01945 0.01789 -3.05124 D71 -0.40212 0.00012 0.00000 0.04051 0.03997 -0.36215 D72 2.00598 0.00026 0.00000 0.13920 0.14104 2.14702 D73 0.07552 0.00024 0.00000 -0.07726 -0.07829 -0.00278 D74 -1.77234 0.00023 0.00000 -0.05265 -0.05081 -1.82315 D75 1.89064 0.00033 0.00000 -0.07929 -0.07813 1.81250 D76 -0.82011 0.00001 0.00000 -0.07736 -0.07515 -0.89526 D77 1.86069 0.00002 0.00000 -0.03632 -0.03925 1.82144 D78 0.01283 0.00001 0.00000 -0.01170 -0.01176 0.00107 D79 -2.60737 0.00011 0.00000 -0.03835 -0.03909 -2.64646 D80 0.96506 -0.00020 0.00000 -0.03642 -0.03611 0.92895 D81 -1.76839 -0.00009 0.00000 -0.05080 -0.05267 -1.82106 D82 2.66694 -0.00010 0.00000 -0.02619 -0.02519 2.64175 D83 0.04673 0.00000 0.00000 -0.05283 -0.05252 -0.00578 D84 -2.66402 -0.00031 0.00000 -0.05090 -0.04953 -2.71355 D85 0.96830 0.00010 0.00000 -0.07312 -0.07560 0.89270 D86 -0.87956 0.00009 0.00000 -0.04850 -0.04812 -0.92768 D87 2.78342 0.00019 0.00000 -0.07515 -0.07545 2.70797 D88 0.07267 -0.00013 0.00000 -0.07322 -0.07246 0.00021 D89 3.11004 -0.00049 0.00000 -0.11725 -0.11540 2.99465 D90 -0.59223 0.00013 0.00000 0.04550 0.04412 -0.54812 D91 -1.68328 -0.00107 0.00000 -0.09041 -0.08856 -1.77184 D92 0.89763 -0.00045 0.00000 0.07235 0.07096 0.96858 D93 1.78268 -0.00129 0.00000 -0.07579 -0.07286 1.70981 D94 -1.91960 -0.00067 0.00000 0.08696 0.08665 -1.83295 D95 -2.87995 -0.00003 0.00000 -0.14980 -0.15160 -3.03155 D96 0.53600 -0.00037 0.00000 0.04869 0.05019 0.58619 D97 -1.64704 0.00059 0.00000 -0.08684 -0.08948 -1.73652 D98 1.76891 0.00024 0.00000 0.11165 0.11232 1.88122 D99 1.83625 0.00035 0.00000 -0.08531 -0.08609 1.75017 D100 -1.03098 0.00001 0.00000 0.11317 0.11571 -0.91528 D101 0.12504 0.00020 0.00000 -0.10890 -0.11162 0.01342 D102 -0.18194 -0.00046 0.00000 -0.20890 -0.20014 -0.38208 D103 0.07360 0.00008 0.00000 -0.04038 -0.04212 0.03148 D104 -2.02727 0.00032 0.00000 -0.10179 -0.10477 -2.13204 D105 -2.33426 -0.00035 0.00000 -0.20179 -0.19329 -2.52754 D106 -2.07871 0.00020 0.00000 -0.03327 -0.03527 -2.11398 D107 2.14123 0.00040 0.00000 -0.10648 -0.11043 2.03080 D108 1.83425 -0.00027 0.00000 -0.20649 -0.19895 1.63530 D109 2.08980 0.00028 0.00000 -0.03797 -0.04093 2.04887 D110 0.01744 -0.00022 0.00000 -0.10064 -0.09871 -0.08127 D111 0.43384 -0.00200 0.00000 -0.15105 -0.15622 0.27762 D112 -0.02157 -0.00040 0.00000 -0.05156 -0.04977 -0.07133 D113 2.15604 0.00053 0.00000 -0.08997 -0.08826 2.06778 D114 2.57243 -0.00125 0.00000 -0.14038 -0.14577 2.42666 D115 2.11703 0.00035 0.00000 -0.04089 -0.03932 2.07771 D116 -2.00546 0.00083 0.00000 -0.09552 -0.09315 -2.09861 D117 -1.58907 -0.00095 0.00000 -0.14593 -0.15066 -1.73973 D118 -2.04447 0.00065 0.00000 -0.04644 -0.04421 -2.08868 Item Value Threshold Converged? Maximum Force 0.008288 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.255317 0.001800 NO RMS Displacement 0.049368 0.001200 NO Predicted change in Energy=-7.227410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692918 -0.685882 0.230048 2 1 0 -1.207555 -1.520491 -0.200961 3 6 0 0.687581 -0.697872 0.225345 4 1 0 1.185886 -1.540882 -0.208882 5 6 0 -1.411002 0.441722 0.586907 6 1 0 -1.002200 1.136161 1.288411 7 6 0 1.423715 0.419376 0.577506 8 1 0 1.034100 1.119965 1.283915 9 8 0 2.785586 0.513915 0.551840 10 8 0 -2.769879 0.555393 0.571952 11 6 0 1.145566 0.954285 -2.119566 12 6 0 -1.146657 0.978200 -2.109287 13 8 0 -0.008283 0.412044 -2.678034 14 8 0 -2.242939 0.777792 -2.554260 15 8 0 2.229109 0.728267 -2.572602 16 6 0 0.707073 1.758903 -0.956979 17 1 0 1.351808 2.517463 -0.573691 18 6 0 -0.680633 1.773432 -0.952289 19 1 0 -1.306426 2.543219 -0.560201 20 6 0 -3.610458 -0.477274 -0.006612 21 1 0 -3.350464 -0.642215 -1.037552 22 1 0 -3.531108 -1.393953 0.563410 23 1 0 -4.614026 -0.093123 0.062837 24 6 0 3.606341 -0.538490 -0.015535 25 1 0 3.470459 -1.462368 0.531555 26 1 0 3.385734 -0.676910 -1.059438 27 1 0 4.619696 -0.194171 0.104616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071071 0.000000 3 C 1.380559 2.109498 0.000000 4 H 2.110353 2.393541 1.071227 0.000000 5 C 1.383649 2.124243 2.415254 3.362711 0.000000 6 H 2.129701 3.052573 2.710930 3.767780 1.068398 7 C 2.412977 3.360458 1.383529 2.125460 2.834821 8 H 2.711883 3.768538 2.131941 3.054764 2.631417 9 O 3.693651 4.544303 2.444719 2.712919 4.197356 10 O 2.443651 2.710636 3.693892 4.544464 1.363705 11 C 3.404535 3.916981 2.904820 3.142960 3.758158 12 C 2.906465 3.144659 3.409422 3.924038 2.761729 13 O 3.182940 3.362862 3.185239 3.366997 3.553637 14 O 3.506747 3.448499 4.300202 4.757509 3.266801 15 O 4.288696 4.742600 3.498384 3.438681 4.828563 16 C 3.057120 3.871924 2.726539 3.417235 2.933393 17 H 3.884368 4.795241 3.379058 4.078085 3.645381 18 C 2.728790 3.419367 3.060420 3.875722 2.162409 19 H 3.380529 4.080756 3.885590 4.797387 2.396472 20 C 2.934546 2.626788 4.309943 4.917020 2.456506 21 H 2.944701 2.462380 4.231290 4.698166 2.752326 22 H 2.944115 2.449321 4.289073 4.782055 2.804479 23 H 3.969183 3.702839 5.338461 5.984047 3.289388 24 C 4.308789 4.916534 2.933016 2.626933 5.147571 25 H 4.245886 4.735374 2.902176 2.402849 5.239970 26 H 4.277646 4.748359 2.988501 2.511817 5.193310 27 H 5.336795 5.984092 3.966083 3.701751 6.083279 6 7 8 9 10 6 H 0.000000 7 C 2.627590 0.000000 8 H 2.036369 1.068474 0.000000 9 O 3.908586 1.365390 1.992720 0.000000 10 O 1.993814 4.195803 3.910996 5.555657 0.000000 11 C 4.032404 2.763637 3.409333 3.165439 4.768028 12 C 3.404434 3.760048 4.036040 4.770712 3.162698 13 O 4.152698 3.556573 4.157493 4.271787 4.267244 14 O 4.053885 4.835367 5.058424 5.916380 3.178101 15 O 5.051253 3.266077 4.056378 3.180842 5.908299 16 C 2.889844 2.159295 2.353039 2.854251 3.984377 17 H 3.304053 2.394242 2.346196 2.708643 4.706434 18 C 2.351650 2.932920 2.892738 3.982896 2.858649 19 H 2.343017 3.641257 3.302192 4.700986 2.715679 20 C 3.329154 5.146656 5.078243 6.496438 1.451796 21 H 3.753275 5.150551 5.264873 6.443129 2.088503 22 H 3.649997 5.276233 5.261181 6.598539 2.092724 23 H 4.007301 6.081271 5.904570 7.440557 2.020062 24 C 5.073793 2.456229 3.324976 1.450210 6.495991 25 H 5.227797 2.780689 3.629095 2.091687 6.558568 26 H 5.296564 2.780458 3.774950 2.091521 6.486261 27 H 5.897191 3.288519 3.996773 2.016273 7.442182 11 12 13 14 15 11 C 0.000000 12 C 2.292371 0.000000 13 O 1.391862 1.392804 0.000000 14 O 3.420829 1.199999 2.267770 0.000000 15 O 1.195990 3.416567 2.262086 4.472360 0.000000 16 C 1.480302 2.318108 2.299520 3.495204 2.447252 17 H 2.208119 3.312056 3.272750 4.457725 2.822504 18 C 2.317011 1.479262 2.298614 2.449165 3.490614 19 H 3.311886 2.207822 3.272965 2.823129 4.454640 20 C 5.397564 3.551051 4.571985 3.152112 6.491393 21 H 4.892224 2.937878 3.869473 2.354451 5.946952 22 H 5.880804 4.296048 5.116530 4.011948 6.893366 23 H 6.247628 4.229481 5.383349 3.637272 7.378938 24 C 3.565212 5.410650 4.588891 6.510898 3.168601 25 H 4.274784 5.852194 5.090827 6.869023 3.996951 26 H 2.966989 4.938030 3.914718 6.002717 2.366848 27 H 4.281999 6.287022 5.434043 7.423617 3.705846 16 17 18 19 20 16 C 0.000000 17 H 1.066774 0.000000 18 C 1.387790 2.197211 0.000000 19 H 2.196989 2.658392 1.066734 0.000000 20 C 4.954267 5.823582 3.813641 3.839063 0.000000 21 H 4.715450 5.684197 3.601474 3.814832 1.075936 22 H 5.496750 6.358855 4.522707 4.659725 1.082369 23 H 5.725742 6.543050 4.470581 4.275360 1.076822 24 C 3.817078 3.838399 4.959903 5.824849 7.217064 25 H 4.497624 4.642122 5.468432 6.328924 7.169338 26 H 3.622004 3.817961 4.748789 5.712690 7.077782 27 H 4.500011 4.300250 5.751695 6.561570 8.235772 21 22 23 24 25 21 H 0.000000 22 H 1.777870 0.000000 23 H 1.763221 1.765062 0.000000 24 C 7.032241 7.211807 8.232796 0.000000 25 H 7.046966 7.001973 8.213003 1.082276 0.000000 26 H 6.736323 7.140762 8.099165 1.075900 1.776339 27 H 8.064040 8.251398 9.234370 1.076977 1.763901 26 27 26 H 0.000000 27 H 1.763724 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.684846 1.270295 -0.725753 2 1 0 1.191356 1.149656 -1.661748 3 6 0 -0.695709 1.266727 -0.726195 4 1 0 -1.202177 1.143553 -1.662061 5 6 0 1.413652 1.224532 0.449504 6 1 0 1.011907 1.647444 1.344613 7 6 0 -1.421158 1.216673 0.450823 8 1 0 -1.024459 1.643969 1.346191 9 8 0 -2.782117 1.157241 0.543280 10 8 0 2.773510 1.175019 0.539092 11 6 0 -1.140403 -1.501058 0.035118 12 6 0 1.151951 -1.494170 0.040459 13 8 0 0.007889 -1.839409 -0.674968 14 8 0 2.245943 -1.842038 -0.309064 15 8 0 -2.226386 -1.852893 -0.321599 16 6 0 -0.693469 -0.679942 1.182860 17 1 0 -1.330818 -0.578652 2.032291 18 6 0 0.694315 -0.677230 1.185620 19 1 0 1.327550 -0.568516 2.037158 20 6 0 3.603986 0.983645 -0.636237 21 1 0 3.341582 0.069450 -1.139258 22 1 0 3.516643 1.830995 -1.303988 23 1 0 4.611129 0.920800 -0.260394 24 6 0 -3.613075 0.979222 -0.631848 25 1 0 -3.485282 1.807950 -1.316099 26 1 0 -3.394664 0.044945 -1.118660 27 1 0 -4.623093 0.972891 -0.258079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0306061 0.4928778 0.3865833 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.1873011851 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630603218 A.U. after 15 cycles Convg = 0.7235D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268654 -0.000437268 -0.000385279 2 1 0.000062008 -0.000125901 0.000265729 3 6 -0.000377493 0.000329517 -0.000112105 4 1 -0.000161169 0.000150286 0.000171753 5 6 0.001250633 -0.001299252 0.001043504 6 1 0.000022522 0.000385198 0.000040407 7 6 0.000220889 -0.000586403 0.000495348 8 1 -0.000553005 0.000183941 -0.000141024 9 8 -0.000552298 -0.000435355 0.000179310 10 8 -0.000850002 -0.000344687 0.000198660 11 6 0.002708874 -0.000690055 0.000083559 12 6 -0.007522069 -0.001144959 -0.002817037 13 8 -0.001401821 -0.000082988 -0.000625674 14 8 0.009232217 0.001129758 0.003581287 15 8 -0.002491463 0.000446500 0.001181096 16 6 0.000267275 0.000560628 -0.001192418 17 1 -0.000084071 0.000119210 -0.000008836 18 6 -0.000419161 0.000603053 -0.000583005 19 1 0.000025071 0.000104313 -0.000114271 20 6 0.000711542 0.000208682 -0.000736434 21 1 -0.000885933 -0.000007746 -0.000081397 22 1 0.000508207 0.000245428 0.000248349 23 1 0.000188792 0.000265253 -0.000189057 24 6 0.000725555 -0.000262944 -0.000291311 25 1 -0.000233198 0.000060375 0.000357503 26 1 -0.000111293 0.000574638 -0.000131004 27 1 -0.000011957 0.000050779 -0.000437654 ------------------------------------------------------------------- Cartesian Forces: Max 0.009232217 RMS 0.001561297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008186056 RMS 0.000665361 Search for a saddle point. Step number 75 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 45 46 47 50 53 60 61 62 63 64 68 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06237 0.00019 0.00086 0.00185 0.00236 Eigenvalues --- 0.00301 0.00659 0.00943 0.01329 0.01448 Eigenvalues --- 0.01739 0.01846 0.01961 0.02076 0.02144 Eigenvalues --- 0.02551 0.02882 0.03004 0.03281 0.03777 Eigenvalues --- 0.03832 0.04215 0.04415 0.04719 0.04758 Eigenvalues --- 0.04833 0.05137 0.05213 0.05347 0.05600 Eigenvalues --- 0.05995 0.06059 0.07231 0.08489 0.08791 Eigenvalues --- 0.09542 0.10773 0.10995 0.11320 0.11844 Eigenvalues --- 0.12251 0.12708 0.14389 0.14615 0.14792 Eigenvalues --- 0.15439 0.16305 0.16687 0.17876 0.18132 Eigenvalues --- 0.21090 0.24303 0.27581 0.31790 0.33290 Eigenvalues --- 0.34299 0.34785 0.36480 0.36643 0.39051 Eigenvalues --- 0.40041 0.40070 0.40182 0.40377 0.40577 Eigenvalues --- 0.40669 0.40782 0.40962 0.41190 0.41663 Eigenvalues --- 0.45366 0.50597 0.54538 0.69847 0.80657 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D11 1 0.53305 0.52750 -0.16132 0.15769 -0.14285 D33 D18 D8 D82 R28 1 0.14268 -0.13531 0.13298 0.13143 0.13017 RFO step: Lambda0=3.066264382D-06 Lambda=-3.05729907D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01453419 RMS(Int)= 0.00057475 Iteration 2 RMS(Cart)= 0.00042194 RMS(Int)= 0.00029540 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00029540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02403 -0.00004 0.00000 -0.00024 -0.00024 2.02379 R2 2.60888 -0.00067 0.00000 -0.00243 -0.00243 2.60645 R3 2.61472 -0.00027 0.00000 0.00132 0.00125 2.61597 R4 2.02433 -0.00026 0.00000 -0.00061 -0.00061 2.02371 R5 2.61449 -0.00017 0.00000 0.00169 0.00176 2.61626 R6 2.01898 0.00029 0.00000 0.00068 0.00068 2.01966 R7 2.57703 0.00031 0.00000 0.00232 0.00244 2.57947 R8 4.08636 0.00114 0.00000 -0.00885 -0.00853 4.07783 R9 2.01912 0.00023 0.00000 0.00042 0.00042 2.01954 R10 2.58021 -0.00005 0.00000 -0.00169 -0.00169 2.57852 R11 4.08048 0.00057 0.00000 0.00220 0.00225 4.08273 R12 2.74050 0.00036 0.00000 0.00105 0.00109 2.74159 R13 2.74350 -0.00035 0.00000 -0.00206 -0.00167 2.74182 R14 2.63024 0.00075 0.00000 0.00094 0.00111 2.63135 R15 2.26009 -0.00239 0.00000 -0.00473 -0.00478 2.25532 R16 2.79736 -0.00042 0.00000 -0.00305 -0.00308 2.79429 R17 5.60680 -0.00034 0.00000 -0.06475 -0.06469 5.54211 R18 2.63202 -0.00063 0.00000 -0.00194 -0.00184 2.63018 R19 2.26767 -0.00819 0.00000 -0.01323 -0.01201 2.25566 R20 2.79540 -0.00033 0.00000 0.00011 0.00052 2.79592 R21 5.55178 -0.00114 0.00000 0.00399 0.00347 5.55526 R22 4.44927 0.00085 0.00000 -0.03740 -0.03673 4.41254 R23 4.47269 0.00004 0.00000 -0.06592 -0.06590 4.40679 R24 2.01591 0.00003 0.00000 0.00019 0.00019 2.01610 R25 2.62254 -0.00058 0.00000 0.00344 0.00327 2.62582 R26 6.84459 -0.00023 0.00000 -0.05306 -0.05311 6.79148 R27 2.01583 0.00002 0.00000 0.00036 0.00036 2.01619 R28 6.80580 -0.00069 0.00000 -0.01011 -0.01118 6.79462 R29 2.03322 -0.00041 0.00000 -0.00017 -0.00023 2.03300 R30 2.04538 -0.00004 0.00000 -0.00001 -0.00001 2.04537 R31 2.03490 -0.00009 0.00000 0.00018 0.00018 2.03508 R32 2.04521 0.00016 0.00000 0.00011 0.00011 2.04532 R33 2.03316 -0.00005 0.00000 -0.00022 -0.00016 2.03299 R34 2.03519 -0.00004 0.00000 -0.00016 -0.00016 2.03503 A1 2.06273 0.00016 0.00000 0.00353 0.00351 2.06624 A2 2.08226 0.00036 0.00000 0.00263 0.00265 2.08491 A3 2.12576 -0.00052 0.00000 -0.00535 -0.00538 2.12038 A4 2.06391 -0.00011 0.00000 0.00182 0.00176 2.06566 A5 2.12253 0.00013 0.00000 -0.00156 -0.00145 2.12108 A6 2.08423 -0.00002 0.00000 0.00062 0.00055 2.08478 A7 2.09494 0.00022 0.00000 0.00102 0.00097 2.09591 A8 2.19228 -0.00026 0.00000 -0.00049 -0.00055 2.19173 A9 1.71430 0.00047 0.00000 0.00254 0.00249 1.71679 A10 1.91166 0.00012 0.00000 -0.00352 -0.00340 1.90826 A11 1.50859 -0.00016 0.00000 0.00344 0.00350 1.51210 A12 1.85191 -0.00048 0.00000 0.00092 0.00084 1.85275 A13 2.09874 -0.00009 0.00000 -0.00288 -0.00283 2.09591 A14 2.19177 -0.00015 0.00000 0.00044 0.00034 2.19211 A15 1.71478 0.00042 0.00000 0.00202 0.00197 1.71675 A16 1.90788 0.00029 0.00000 0.00064 0.00068 1.90856 A17 1.51281 -0.00022 0.00000 -0.00266 -0.00264 1.51017 A18 1.84910 -0.00035 0.00000 0.00380 0.00385 1.85294 A19 2.11953 0.00022 0.00000 0.00266 0.00244 2.12197 A20 2.12002 -0.00023 0.00000 0.00212 0.00215 2.12217 A21 2.12403 0.00024 0.00000 -0.00043 -0.00042 2.12361 A22 1.85596 -0.00002 0.00000 0.00112 0.00115 1.85711 A23 2.15928 0.00000 0.00000 0.00111 0.00111 2.16039 A24 2.30310 -0.00022 0.00000 -0.00064 -0.00070 2.30240 A25 2.12631 0.00015 0.00000 -0.00308 -0.00255 2.12376 A26 1.85503 0.00018 0.00000 0.00247 0.00219 1.85722 A27 2.13870 -0.00050 0.00000 0.02973 0.02974 2.16845 A28 2.30180 -0.00033 0.00000 0.00058 0.00033 2.30213 A29 1.93409 -0.00030 0.00000 -0.00086 -0.00078 1.93331 A30 1.69372 -0.00003 0.00000 -0.00095 -0.00103 1.69269 A31 1.55600 0.00016 0.00000 0.00414 0.00418 1.56018 A32 1.91342 -0.00022 0.00000 -0.00361 -0.00359 1.90983 A33 0.87299 0.00012 0.00000 0.00680 0.00675 0.87974 A34 2.08250 0.00005 0.00000 0.00084 0.00089 2.08339 A35 1.88026 -0.00001 0.00000 0.00077 0.00072 1.88098 A36 2.20891 0.00000 0.00000 -0.00152 -0.00152 2.20740 A37 1.61221 0.00008 0.00000 0.00332 0.00330 1.61550 A38 2.41380 -0.00008 0.00000 -0.00003 -0.00003 2.41377 A39 1.69033 -0.00010 0.00000 0.00447 0.00415 1.69448 A40 1.91102 -0.00024 0.00000 -0.00091 -0.00089 1.91013 A41 1.55544 0.00025 0.00000 0.00573 0.00590 1.56134 A42 0.86767 0.00006 0.00000 0.01213 0.01198 0.87965 A43 1.88257 0.00018 0.00000 -0.00251 -0.00232 1.88025 A44 2.08358 -0.00019 0.00000 -0.00047 -0.00068 2.08290 A45 2.20857 0.00003 0.00000 -0.00155 -0.00156 2.20701 A46 2.39524 -0.00021 0.00000 0.02268 0.02266 2.41790 A47 1.62867 0.00018 0.00000 -0.01657 -0.01669 1.61197 A48 1.92942 0.00022 0.00000 0.00811 0.00701 1.93643 A49 1.92847 -0.00027 0.00000 -0.00371 -0.00313 1.92534 A50 1.83397 -0.00024 0.00000 -0.00354 -0.00343 1.83055 A51 1.93593 0.00015 0.00000 0.00126 0.00135 1.93728 A52 1.91951 -0.00011 0.00000 -0.00311 -0.00270 1.91682 A53 1.91399 0.00024 0.00000 0.00069 0.00059 1.91457 A54 2.03337 0.00008 0.00000 -0.00224 -0.00249 2.03089 A55 0.74070 -0.00166 0.00000 -0.00183 -0.00138 0.73932 A56 2.26329 -0.00111 0.00000 0.02739 0.02568 2.28897 A57 1.62445 0.00012 0.00000 -0.00486 -0.00419 1.62026 A58 1.92907 -0.00026 0.00000 -0.00408 -0.00411 1.92495 A59 1.93576 -0.00023 0.00000 -0.00049 -0.00047 1.93530 A60 1.83057 0.00035 0.00000 0.00063 0.00065 1.83122 A61 1.93360 0.00038 0.00000 0.00452 0.00452 1.93812 A62 1.91204 0.00013 0.00000 0.00283 0.00284 1.91488 A63 1.92017 -0.00036 0.00000 -0.00366 -0.00367 1.91650 A64 2.01613 0.00014 0.00000 0.01657 0.01653 2.03267 A65 0.73389 -0.00058 0.00000 0.00542 0.00546 0.73934 A66 2.27067 -0.00026 0.00000 0.01797 0.01795 2.28862 A67 1.60848 0.00021 0.00000 0.01413 0.01406 1.62254 D1 -0.00003 -0.00005 0.00000 0.00047 0.00042 0.00039 D2 2.97116 -0.00001 0.00000 0.00647 0.00635 2.97751 D3 -2.97156 -0.00008 0.00000 -0.00526 -0.00528 -2.97684 D4 -0.00037 -0.00005 0.00000 0.00074 0.00066 0.00028 D5 2.79316 -0.00014 0.00000 -0.00705 -0.00707 2.78609 D6 0.12737 -0.00038 0.00000 0.00179 0.00163 0.12899 D7 -1.90824 -0.00001 0.00000 -0.00141 -0.00139 -1.90963 D8 -0.52034 -0.00012 0.00000 -0.00118 -0.00124 -0.52159 D9 3.09705 -0.00036 0.00000 0.00766 0.00745 3.10450 D10 1.06144 0.00001 0.00000 0.00446 0.00444 1.06588 D11 0.52488 -0.00010 0.00000 -0.00367 -0.00364 0.52124 D12 -3.09469 0.00011 0.00000 -0.00836 -0.00830 -3.10299 D13 -1.06268 -0.00008 0.00000 -0.00130 -0.00126 -1.06395 D14 -2.78906 -0.00007 0.00000 0.00251 0.00248 -2.78658 D15 -0.12544 0.00014 0.00000 -0.00218 -0.00219 -0.12763 D16 1.90656 -0.00005 0.00000 0.00488 0.00485 1.91141 D17 -0.14749 -0.00021 0.00000 -0.01712 -0.01716 -0.16465 D18 -2.85480 -0.00047 0.00000 -0.01002 -0.01016 -2.86496 D19 1.82381 -0.00016 0.00000 -0.01310 -0.01331 1.81050 D20 1.04478 -0.00008 0.00000 -0.01120 -0.01103 1.03375 D21 -0.90530 -0.00017 0.00000 -0.01012 -0.01003 -0.91533 D22 3.13036 -0.00025 0.00000 -0.01071 -0.01070 3.11966 D23 1.47060 -0.00027 0.00000 0.01705 0.01697 1.48757 D24 3.13646 0.00013 0.00000 -0.00969 -0.00954 3.12691 D25 1.18638 0.00004 0.00000 -0.00861 -0.00854 1.17783 D26 -1.06115 -0.00004 0.00000 -0.00920 -0.00922 -1.07036 D27 -2.72091 -0.00006 0.00000 0.01856 0.01846 -2.70245 D28 -1.23894 0.00019 0.00000 -0.01235 -0.01205 -1.25100 D29 3.09416 0.00010 0.00000 -0.01127 -0.01105 3.08311 D30 0.84664 0.00002 0.00000 -0.01186 -0.01172 0.83491 D31 -0.81313 0.00000 0.00000 0.01590 0.01595 -0.79718 D32 0.13101 0.00018 0.00000 0.03554 0.03551 0.16652 D33 2.83800 0.00029 0.00000 0.03046 0.03045 2.86845 D34 -1.83811 0.00001 0.00000 0.02909 0.02913 -1.80898 D35 -1.03808 0.00007 0.00000 -0.00205 -0.00195 -1.04003 D36 -3.12281 0.00000 0.00000 -0.00340 -0.00335 -3.12617 D37 0.91158 -0.00001 0.00000 -0.00261 -0.00259 0.90899 D38 -1.48553 -0.00003 0.00000 -0.00303 -0.00301 -1.48853 D39 -3.13417 0.00019 0.00000 0.00118 0.00123 -3.13294 D40 1.06428 0.00012 0.00000 -0.00017 -0.00017 1.06411 D41 -1.18451 0.00010 0.00000 0.00062 0.00060 -1.18391 D42 2.70157 0.00008 0.00000 0.00020 0.00018 2.70174 D43 1.24407 -0.00004 0.00000 0.00113 0.00113 1.24520 D44 -0.84066 -0.00011 0.00000 -0.00023 -0.00027 -0.84093 D45 -3.08946 -0.00012 0.00000 0.00056 0.00050 -3.08896 D46 0.79662 -0.00015 0.00000 0.00014 0.00008 0.79670 D47 -1.07980 -0.00010 0.00000 -0.02899 -0.02897 -1.10877 D48 1.07186 0.00003 0.00000 -0.02642 -0.02641 1.04544 D49 -3.13906 -0.00031 0.00000 -0.03065 -0.03063 3.11350 D50 -1.00778 0.00007 0.00000 -0.03711 -0.03668 -1.04446 D51 1.14201 0.00022 0.00000 -0.03247 -0.03227 1.10974 D52 -3.07799 0.00023 0.00000 -0.03555 -0.03508 -3.11307 D53 -2.98256 -0.00012 0.00000 -0.00213 -0.00213 -2.98469 D54 0.17216 -0.00019 0.00000 -0.00496 -0.00489 0.16727 D55 2.26500 0.00001 0.00000 0.00208 0.00215 2.26715 D56 1.87371 -0.00010 0.00000 -0.00143 -0.00149 1.87222 D57 -2.78637 0.00008 0.00000 0.00295 0.00289 -2.78347 D58 -0.10304 0.00015 0.00000 0.00266 0.00262 -0.10042 D59 -1.25287 -0.00018 0.00000 -0.00466 -0.00465 -1.25752 D60 0.37024 0.00000 0.00000 -0.00028 -0.00027 0.36997 D61 3.05356 0.00007 0.00000 -0.00057 -0.00054 3.05302 D62 -2.08666 -0.00010 0.00000 -0.00234 -0.00221 -2.08888 D63 2.97964 0.00039 0.00000 0.00723 0.00732 2.98696 D64 -0.17144 0.00015 0.00000 0.00511 0.00509 -0.16634 D65 -2.25691 -0.00001 0.00000 -0.00920 -0.00902 -2.26593 D66 -1.87223 0.00025 0.00000 -0.00335 -0.00329 -1.87552 D67 0.10118 0.00000 0.00000 -0.00321 -0.00322 0.09797 D68 2.79027 0.00005 0.00000 -0.01245 -0.01238 2.77788 D69 1.25854 -0.00001 0.00000 -0.00578 -0.00585 1.25268 D70 -3.05124 -0.00027 0.00000 -0.00565 -0.00578 -3.05702 D71 -0.36215 -0.00022 0.00000 -0.01489 -0.01495 -0.37710 D72 2.14702 0.00065 0.00000 -0.06072 -0.06011 2.08691 D73 -0.00278 -0.00007 0.00000 0.00629 0.00614 0.00336 D74 -1.82315 0.00007 0.00000 0.00270 0.00282 -1.82033 D75 1.81250 0.00009 0.00000 0.01245 0.01255 1.82506 D76 -0.89526 0.00002 0.00000 -0.00183 -0.00166 -0.89693 D77 1.82144 -0.00019 0.00000 0.00402 0.00377 1.82522 D78 0.00107 -0.00006 0.00000 0.00043 0.00045 0.00152 D79 -2.64646 -0.00004 0.00000 0.01018 0.01019 -2.63628 D80 0.92895 -0.00011 0.00000 -0.00409 -0.00403 0.92493 D81 -1.82106 -0.00010 0.00000 0.00457 0.00436 -1.81671 D82 2.64175 0.00004 0.00000 0.00098 0.00103 2.64278 D83 -0.00578 0.00005 0.00000 0.01074 0.01077 0.00499 D84 -2.71355 -0.00001 0.00000 -0.00354 -0.00345 -2.71700 D85 0.89270 -0.00008 0.00000 0.01280 0.01259 0.90528 D86 -0.92768 0.00005 0.00000 0.00921 0.00926 -0.91842 D87 2.70797 0.00007 0.00000 0.01896 0.01900 2.72697 D88 0.00021 0.00000 0.00000 0.00468 0.00478 0.00499 D89 2.99465 -0.00029 0.00000 -0.00160 -0.00172 2.99293 D90 -0.54812 -0.00017 0.00000 -0.00151 -0.00152 -0.54963 D91 -1.77184 -0.00013 0.00000 0.00161 0.00156 -1.77028 D92 0.96858 -0.00002 0.00000 0.00171 0.00176 0.97034 D93 1.70981 -0.00015 0.00000 -0.00432 -0.00439 1.70542 D94 -1.83295 -0.00003 0.00000 -0.00422 -0.00419 -1.83714 D95 -3.03155 0.00062 0.00000 0.04792 0.04768 -2.98388 D96 0.58619 0.00032 0.00000 -0.03509 -0.03475 0.55144 D97 -1.73652 0.00049 0.00000 0.03583 0.03566 -1.70085 D98 1.88122 0.00019 0.00000 -0.04718 -0.04676 1.83446 D99 1.75017 0.00044 0.00000 0.02482 0.02473 1.77490 D100 -0.91528 0.00014 0.00000 -0.05819 -0.05770 -0.97297 D101 0.01342 -0.00043 0.00000 0.05927 0.05884 0.07226 D102 -0.38208 0.00123 0.00000 0.08962 0.09108 -0.29100 D103 0.03148 -0.00023 0.00000 0.02808 0.02792 0.05939 D104 -2.13204 -0.00034 0.00000 0.05747 0.05697 -2.07507 D105 -2.52754 0.00132 0.00000 0.08783 0.08921 -2.43833 D106 -2.11398 -0.00014 0.00000 0.02628 0.02604 -2.08794 D107 2.03080 -0.00066 0.00000 0.05785 0.05715 2.08796 D108 1.63530 0.00100 0.00000 0.08821 0.08939 1.72470 D109 2.04887 -0.00046 0.00000 0.02666 0.02623 2.07509 D110 -0.08127 0.00026 0.00000 0.00970 0.00965 -0.07161 D111 0.27762 -0.00014 0.00000 0.01872 0.01885 0.29647 D112 -0.07133 0.00027 0.00000 0.01111 0.01115 -0.06019 D113 2.06778 0.00003 0.00000 0.00731 0.00724 2.07501 D114 2.42666 -0.00038 0.00000 0.01633 0.01644 2.44310 D115 2.07771 0.00003 0.00000 0.00872 0.00873 2.08644 D116 -2.09861 0.00019 0.00000 0.01140 0.01132 -2.08729 D117 -1.73973 -0.00021 0.00000 0.02042 0.02052 -1.71921 D118 -2.08868 0.00020 0.00000 0.01282 0.01281 -2.07587 Item Value Threshold Converged? Maximum Force 0.008186 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.087127 0.001800 NO RMS Displacement 0.014549 0.001200 NO Predicted change in Energy=-1.666305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695615 -0.692761 0.231207 2 1 0 -1.213039 -1.528416 -0.194089 3 6 0 0.683600 -0.705572 0.229625 4 1 0 1.183871 -1.550743 -0.197282 5 6 0 -1.407793 0.439998 0.586141 6 1 0 -0.996664 1.133351 1.287906 7 6 0 1.418408 0.413288 0.583104 8 1 0 1.022344 1.114333 1.285798 9 8 0 2.779667 0.506286 0.569906 10 8 0 -2.767634 0.558193 0.577738 11 6 0 1.154436 0.950284 -2.113751 12 6 0 -1.136961 0.963916 -2.113020 13 8 0 0.004895 0.404582 -2.679152 14 8 0 -2.224505 0.754132 -2.558014 15 8 0 2.238552 0.729121 -2.561112 16 6 0 0.708948 1.754048 -0.955313 17 1 0 1.348596 2.516129 -0.570214 18 6 0 -0.680539 1.763779 -0.955036 19 1 0 -1.308978 2.536908 -0.573383 20 6 0 -3.615691 -0.462669 -0.008588 21 1 0 -3.391540 -0.596109 -1.052298 22 1 0 -3.511466 -1.394169 0.532667 23 1 0 -4.618770 -0.087444 0.104491 24 6 0 3.606175 -0.528405 -0.022614 25 1 0 3.485612 -1.459442 0.515985 26 1 0 3.375424 -0.652977 -1.065979 27 1 0 4.616771 -0.173135 0.087730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070945 0.000000 3 C 1.379276 2.110414 0.000000 4 H 2.110025 2.397016 1.070903 0.000000 5 C 1.384312 2.126345 2.411091 3.360584 0.000000 6 H 2.131181 3.054199 2.706453 3.763626 1.068756 7 C 2.411695 3.361362 1.384463 2.126364 2.826329 8 H 2.707238 3.764456 2.131268 3.054218 2.617215 9 O 3.691885 4.545921 2.444971 2.714131 4.188016 10 O 2.445043 2.714116 3.691789 4.545620 1.364994 11 C 3.408975 3.928611 2.907741 3.151009 3.756970 12 C 2.904266 3.146395 3.404353 3.921712 2.762844 13 O 3.188270 3.375704 3.186544 3.372382 3.557960 14 O 3.494389 3.438201 4.284711 4.743684 3.263650 15 O 4.292800 4.755287 3.502062 3.449323 4.825415 16 C 3.060638 3.879184 2.730284 3.423713 2.929744 17 H 3.888194 4.802269 3.385457 4.087255 3.639390 18 C 2.728001 3.420693 3.059737 3.877663 2.157897 19 H 3.384427 4.084107 3.889584 4.802566 2.398185 20 C 2.938926 2.634951 4.312732 4.924968 2.458318 21 H 2.987430 2.520235 4.273415 4.751501 2.773671 22 H 2.917510 2.414325 4.261992 4.754317 2.791499 23 H 3.971600 3.710062 5.339744 5.991908 3.289461 24 C 4.312405 4.924860 2.938785 2.635003 5.142787 25 H 4.260464 4.752502 2.915748 2.411450 5.249591 26 H 4.272895 4.751902 2.987854 2.522602 5.177186 27 H 5.339667 5.991902 3.971581 3.709964 6.076160 6 7 8 9 10 6 H 0.000000 7 C 2.616833 0.000000 8 H 2.019099 1.068696 0.000000 9 O 3.894793 1.364495 1.992588 0.000000 10 O 1.992857 4.188553 3.895456 5.547549 0.000000 11 C 4.028897 2.762439 3.406067 3.168679 4.772890 12 C 3.408033 3.755288 4.029540 4.769433 3.172362 13 O 4.155933 3.555335 4.154489 4.273883 4.279935 14 O 4.054936 4.822201 5.044469 5.906526 3.188467 15 O 5.044301 3.264733 4.052934 3.185238 5.911303 16 C 2.885552 2.160486 2.351602 2.858510 3.983333 17 H 3.296200 2.399366 2.348671 2.717960 4.700496 18 C 2.351205 2.931771 2.888413 3.984942 2.856361 19 H 2.352002 3.644978 3.303837 4.706118 2.714419 20 C 3.329787 5.143886 5.066926 6.494161 1.450910 21 H 3.768689 5.179674 5.279647 6.475385 2.092532 22 H 3.644581 5.251010 5.235954 6.572021 2.089745 23 H 4.001307 6.076786 5.887437 7.436800 2.016807 24 C 5.066066 2.457641 3.329672 1.450786 6.493579 25 H 5.235383 2.790152 3.644807 2.089342 6.570978 26 H 5.277016 2.772418 3.767125 2.091635 6.473477 27 H 5.887104 3.289196 4.001606 2.017191 7.436692 11 12 13 14 15 11 C 0.000000 12 C 2.291437 0.000000 13 O 1.392448 1.391831 0.000000 14 O 3.413662 1.193642 2.259886 0.000000 15 O 1.193463 3.413210 2.260195 4.463129 0.000000 16 C 1.478673 2.317752 2.299645 3.489073 2.443104 17 H 2.207277 3.311738 3.272885 4.452307 2.819413 18 C 2.317655 1.479537 2.299959 2.443922 3.488709 19 H 3.310364 2.207799 3.272206 2.820503 4.450183 20 C 5.402061 3.550758 4.581777 3.148901 6.496762 21 H 4.917714 2.939717 3.896640 2.335016 5.977516 22 H 5.854111 4.265969 5.090784 3.977910 6.866042 23 H 6.271154 4.259778 5.419321 3.678272 7.402370 24 C 3.545476 5.393900 4.571310 6.486138 3.145750 25 H 4.261064 5.844014 5.079259 6.852358 3.976618 26 H 2.932756 4.906348 3.883455 5.963667 2.331973 27 H 4.253981 6.264313 5.409139 7.393433 3.672378 16 17 18 19 20 16 C 0.000000 17 H 1.066873 0.000000 18 C 1.389522 2.198069 0.000000 19 H 2.197900 2.657657 1.066922 0.000000 20 C 4.951023 5.816598 3.803676 3.825884 0.000000 21 H 4.727224 5.690986 3.595560 3.792390 1.075816 22 H 5.471494 6.334586 4.494445 4.639792 1.082364 23 H 5.735752 6.545477 4.478759 4.278020 1.076916 24 C 3.804398 3.829584 4.949691 5.818781 7.222179 25 H 4.494563 4.642394 5.468991 6.336057 7.190079 26 H 3.593899 3.794344 4.722695 5.688728 7.073187 27 H 4.480296 4.283223 5.735895 6.549496 8.238115 21 22 23 24 25 21 H 0.000000 22 H 1.778593 0.000000 23 H 1.761532 1.765499 0.000000 24 C 7.073390 7.191571 8.237737 0.000000 25 H 7.106340 6.997402 8.229988 1.082337 0.000000 26 H 6.767216 7.108747 8.099195 1.075814 1.779083 27 H 8.100100 8.231472 9.235954 1.076892 1.765647 26 27 26 H 0.000000 27 H 1.761317 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.692689 1.265298 -0.736052 2 1 0 1.202224 1.144223 -1.670202 3 6 0 -0.686586 1.267343 -0.736883 4 1 0 -1.194789 1.147381 -1.671855 5 6 0 1.414988 1.221372 0.444065 6 1 0 1.011220 1.650644 1.335657 7 6 0 -1.411337 1.225910 0.441996 8 1 0 -1.007875 1.653922 1.334260 9 8 0 -2.771812 1.181634 0.536840 10 8 0 2.775732 1.174664 0.541036 11 6 0 -1.149276 -1.495112 0.043958 12 6 0 1.142151 -1.497740 0.037493 13 8 0 -0.005590 -1.844847 -0.669191 14 8 0 2.226888 -1.846369 -0.318295 15 8 0 -2.236220 -1.843346 -0.304813 16 6 0 -0.694481 -0.671919 1.185004 17 1 0 -1.326936 -0.564190 2.037420 18 6 0 0.695037 -0.674159 1.182409 19 1 0 1.330705 -0.572684 2.033263 20 6 0 3.613988 0.963947 -0.624324 21 1 0 3.386302 0.024830 -1.097187 22 1 0 3.503374 1.785489 -1.320272 23 1 0 4.620381 0.945578 -0.241461 24 6 0 -3.608187 0.968795 -0.629331 25 1 0 -3.494023 1.787801 -1.327649 26 1 0 -3.380913 0.027284 -1.097604 27 1 0 -4.615566 0.953430 -0.249004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0318459 0.4935764 0.3869678 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.7313925701 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630716741 A.U. after 12 cycles Convg = 0.9027D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021814 0.000056379 0.000062995 2 1 0.000029799 0.000018132 -0.000009000 3 6 0.000223263 0.000053252 -0.000072814 4 1 0.000026881 -0.000000075 -0.000019183 5 6 -0.000242989 -0.000078762 0.000193545 6 1 0.000006396 -0.000007573 -0.000097592 7 6 -0.000199726 -0.000252123 0.000192071 8 1 -0.000007154 -0.000009251 -0.000054872 9 8 -0.000101130 0.000322958 -0.000257529 10 8 0.000240853 0.000208513 -0.000353813 11 6 -0.001610178 0.000398613 0.000697272 12 6 0.001263307 0.000332509 0.000820311 13 8 0.000135205 -0.000064388 0.000052183 14 8 -0.001878679 -0.000349414 -0.000817399 15 8 0.002156650 -0.000539617 -0.000939298 16 6 -0.000563342 0.000188613 0.000247207 17 1 -0.000014560 0.000040197 -0.000088187 18 6 0.000497899 0.000112959 0.000057868 19 1 -0.000024364 -0.000057365 0.000056640 20 6 -0.000292197 -0.000228981 0.000028784 21 1 0.000290548 0.000258832 0.000211837 22 1 -0.000094638 -0.000040740 -0.000050067 23 1 -0.000046688 -0.000073863 0.000009304 24 6 0.000254233 -0.000266204 -0.000085892 25 1 0.000148635 -0.000077340 -0.000111077 26 1 -0.000207134 0.000090350 0.000257843 27 1 0.000030923 -0.000035608 0.000068862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156650 RMS 0.000469781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001969677 RMS 0.000202632 Search for a saddle point. Step number 76 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 56 59 60 61 62 63 68 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06255 0.00001 0.00082 0.00119 0.00208 Eigenvalues --- 0.00271 0.00639 0.00944 0.01328 0.01434 Eigenvalues --- 0.01737 0.01823 0.01960 0.02073 0.02142 Eigenvalues --- 0.02539 0.02892 0.02979 0.03274 0.03766 Eigenvalues --- 0.03823 0.04216 0.04393 0.04721 0.04752 Eigenvalues --- 0.04843 0.05146 0.05234 0.05363 0.05604 Eigenvalues --- 0.06004 0.06059 0.07237 0.08494 0.08791 Eigenvalues --- 0.09541 0.10758 0.10972 0.11322 0.11834 Eigenvalues --- 0.12251 0.12704 0.14415 0.14609 0.14795 Eigenvalues --- 0.15473 0.16274 0.16698 0.17851 0.18136 Eigenvalues --- 0.21065 0.24244 0.27631 0.31807 0.33268 Eigenvalues --- 0.34349 0.34843 0.36530 0.36651 0.39055 Eigenvalues --- 0.40041 0.40070 0.40182 0.40381 0.40577 Eigenvalues --- 0.40669 0.40782 0.40963 0.41192 0.41666 Eigenvalues --- 0.45369 0.50579 0.54532 0.70062 0.80591 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D33 1 0.53299 0.52783 -0.16148 0.15889 0.14473 D11 D18 D8 D82 R28 1 -0.14316 -0.14003 0.13399 0.13164 0.12249 RFO step: Lambda0=1.474039024D-06 Lambda=-6.11874955D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03631591 RMS(Int)= 0.00459862 Iteration 2 RMS(Cart)= 0.00333985 RMS(Int)= 0.00180097 Iteration 3 RMS(Cart)= 0.00003691 RMS(Int)= 0.00180059 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00180059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02379 -0.00002 0.00000 -0.00018 -0.00018 2.02361 R2 2.60645 0.00018 0.00000 -0.00093 -0.00032 2.60614 R3 2.61597 0.00008 0.00000 0.00359 0.00422 2.62019 R4 2.02371 0.00002 0.00000 0.00005 0.00005 2.02376 R5 2.61626 -0.00012 0.00000 -0.00139 -0.00139 2.61487 R6 2.01966 -0.00007 0.00000 -0.00008 -0.00008 2.01958 R7 2.57947 -0.00003 0.00000 -0.00228 -0.00178 2.57768 R8 4.07783 -0.00010 0.00000 -0.03135 -0.03085 4.04698 R9 2.01954 -0.00004 0.00000 -0.00030 -0.00030 2.01924 R10 2.57852 0.00011 0.00000 -0.00054 0.00068 2.57921 R11 4.08273 -0.00005 0.00000 0.01037 0.01197 4.09470 R12 2.74159 0.00023 0.00000 0.00110 0.00367 2.74526 R13 2.74182 0.00014 0.00000 0.00157 0.00228 2.74411 R14 2.63135 0.00001 0.00000 0.00184 0.00216 2.63350 R15 2.25532 0.00197 0.00000 0.00601 0.01307 2.26838 R16 2.79429 0.00018 0.00000 -0.00393 -0.00070 2.79359 R17 5.54211 0.00019 0.00000 -0.10591 -0.10918 5.43293 R18 2.63018 0.00018 0.00000 -0.00243 -0.00188 2.62830 R19 2.25566 0.00169 0.00000 0.00859 0.01064 2.26630 R20 2.79592 0.00003 0.00000 0.00205 0.00293 2.79885 R21 5.55526 0.00015 0.00000 0.01125 0.01018 5.56544 R22 4.41254 -0.00025 0.00000 -0.03537 -0.03415 4.37839 R23 4.40679 -0.00028 0.00000 -0.02797 -0.02452 4.38227 R24 2.01610 -0.00001 0.00000 -0.00038 -0.00038 2.01572 R25 2.62582 -0.00009 0.00000 0.00117 0.00005 2.62586 R26 6.79148 0.00032 0.00000 -0.01202 -0.01821 6.77327 R27 2.01619 -0.00001 0.00000 0.00014 0.00014 2.01633 R28 6.79462 0.00017 0.00000 -0.04599 -0.04770 6.74692 R29 2.03300 -0.00013 0.00000 -0.00110 -0.00106 2.03193 R30 2.04537 0.00000 0.00000 -0.00018 -0.00018 2.04519 R31 2.03508 0.00002 0.00000 0.00006 0.00006 2.03513 R32 2.04532 -0.00001 0.00000 0.00010 0.00010 2.04542 R33 2.03299 -0.00016 0.00000 -0.00165 -0.00168 2.03131 R34 2.03503 0.00002 0.00000 -0.00052 -0.00052 2.03451 A1 2.06624 -0.00004 0.00000 -0.00205 -0.00246 2.06378 A2 2.08491 0.00000 0.00000 -0.00266 -0.00309 2.08182 A3 2.12038 0.00004 0.00000 0.00409 0.00482 2.12520 A4 2.06566 0.00005 0.00000 0.00047 0.00024 2.06590 A5 2.12108 -0.00006 0.00000 -0.00007 0.00006 2.12114 A6 2.08478 0.00001 0.00000 0.00001 0.00003 2.08481 A7 2.09591 -0.00004 0.00000 -0.00433 -0.00419 2.09172 A8 2.19173 0.00007 0.00000 0.00220 0.00226 2.19399 A9 1.71679 -0.00004 0.00000 -0.00205 -0.00260 1.71420 A10 1.90826 0.00001 0.00000 0.00065 0.00079 1.90905 A11 1.51210 -0.00005 0.00000 0.00499 0.00517 1.51727 A12 1.85275 0.00000 0.00000 0.00037 0.00007 1.85282 A13 2.09591 0.00000 0.00000 0.00353 0.00326 2.09917 A14 2.19211 0.00001 0.00000 -0.00335 -0.00339 2.18872 A15 1.71675 0.00001 0.00000 0.00586 0.00505 1.72180 A16 1.90856 0.00000 0.00000 0.00355 0.00418 1.91274 A17 1.51017 -0.00003 0.00000 -0.00473 -0.00417 1.50600 A18 1.85294 -0.00002 0.00000 -0.00947 -0.00987 1.84307 A19 2.12197 0.00002 0.00000 -0.00516 -0.00462 2.11735 A20 2.12217 0.00007 0.00000 -0.00043 -0.00032 2.12185 A21 2.12361 -0.00018 0.00000 -0.00037 0.00048 2.12409 A22 1.85711 -0.00010 0.00000 -0.00306 -0.00414 1.85297 A23 2.16039 0.00009 0.00000 -0.09054 -0.09032 2.07007 A24 2.30240 0.00029 0.00000 0.00341 0.00363 2.30604 A25 2.12376 -0.00013 0.00000 0.00006 0.00087 2.12463 A26 1.85722 -0.00007 0.00000 0.00078 0.00069 1.85791 A27 2.16845 0.00009 0.00000 0.05943 0.05860 2.22705 A28 2.30213 0.00021 0.00000 -0.00082 -0.00155 2.30058 A29 1.93331 0.00006 0.00000 0.00104 0.00161 1.93492 A30 1.69269 -0.00005 0.00000 -0.01926 -0.02108 1.67161 A31 1.56018 0.00003 0.00000 0.01294 0.01367 1.57384 A32 1.90983 0.00002 0.00000 -0.00126 -0.00077 1.90906 A33 0.87974 -0.00001 0.00000 -0.01638 -0.01682 0.86293 A34 2.08339 -0.00001 0.00000 -0.00059 -0.00095 2.08243 A35 1.88098 0.00006 0.00000 0.00402 0.00428 1.88526 A36 2.20740 -0.00006 0.00000 -0.00115 -0.00093 2.20647 A37 1.61550 -0.00001 0.00000 0.06560 0.06509 1.68060 A38 2.41377 0.00008 0.00000 -0.06435 -0.06408 2.34969 A39 1.69448 -0.00004 0.00000 0.01091 0.01015 1.70464 A40 1.91013 0.00005 0.00000 0.00504 0.00469 1.91481 A41 1.56134 -0.00003 0.00000 -0.00613 -0.00548 1.55586 A42 0.87965 -0.00002 0.00000 0.01141 0.01133 0.89098 A43 1.88025 0.00004 0.00000 -0.00385 -0.00360 1.87665 A44 2.08290 -0.00001 0.00000 -0.00033 -0.00048 2.08242 A45 2.20701 -0.00003 0.00000 0.00003 0.00006 2.20707 A46 2.41790 0.00008 0.00000 0.04190 0.04152 2.45942 A47 1.61197 -0.00006 0.00000 -0.03937 -0.03913 1.57284 A48 1.93643 -0.00011 0.00000 -0.01088 -0.01248 1.92395 A49 1.92534 0.00005 0.00000 0.00249 0.00335 1.92869 A50 1.83055 0.00011 0.00000 0.00243 0.00263 1.83318 A51 1.93728 0.00002 0.00000 0.00399 0.00372 1.94100 A52 1.91682 -0.00003 0.00000 0.00282 0.00382 1.92064 A53 1.91457 -0.00005 0.00000 -0.00092 -0.00108 1.91349 A54 2.03089 0.00004 0.00000 0.01240 0.01202 2.04290 A55 0.73932 0.00036 0.00000 0.00898 0.00982 0.74914 A56 2.28897 0.00035 0.00000 0.05227 0.04982 2.33878 A57 1.62026 0.00005 0.00000 0.00746 0.00855 1.62881 A58 1.92495 0.00009 0.00000 -0.00099 0.00246 1.92742 A59 1.93530 -0.00005 0.00000 -0.00282 -0.00919 1.92611 A60 1.83122 0.00005 0.00000 0.00149 0.00213 1.83336 A61 1.93812 -0.00005 0.00000 -0.00069 -0.00001 1.93811 A62 1.91488 -0.00005 0.00000 0.00275 0.00216 1.91704 A63 1.91650 0.00003 0.00000 0.00045 0.00263 1.91913 A64 2.03267 0.00002 0.00000 0.00337 0.00182 2.03449 A65 0.73934 0.00044 0.00000 0.00244 0.00585 0.74519 A66 2.28862 0.00039 0.00000 -0.06274 -0.07188 2.21674 A67 1.62254 0.00002 0.00000 0.00570 0.00954 1.63208 D1 0.00039 0.00000 0.00000 0.00033 0.00065 0.00104 D2 2.97751 0.00000 0.00000 0.00320 0.00303 2.98054 D3 -2.97684 0.00002 0.00000 0.00492 0.00600 -2.97084 D4 0.00028 0.00002 0.00000 0.00779 0.00838 0.00866 D5 2.78609 0.00007 0.00000 0.00139 0.00175 2.78784 D6 0.12899 -0.00002 0.00000 0.00519 0.00463 0.13362 D7 -1.90963 -0.00002 0.00000 0.00533 0.00562 -1.90401 D8 -0.52159 0.00005 0.00000 -0.00318 -0.00358 -0.52517 D9 3.10450 -0.00004 0.00000 0.00062 -0.00071 3.10379 D10 1.06588 -0.00004 0.00000 0.00076 0.00028 1.06616 D11 0.52124 -0.00003 0.00000 0.00928 0.00995 0.53119 D12 -3.10299 0.00001 0.00000 0.02013 0.02191 -3.08108 D13 -1.06395 0.00000 0.00000 0.01084 0.01136 -1.05259 D14 -2.78658 -0.00003 0.00000 0.01222 0.01237 -2.77421 D15 -0.12763 0.00002 0.00000 0.02307 0.02433 -0.10330 D16 1.91141 0.00001 0.00000 0.01378 0.01378 1.92519 D17 -0.16465 0.00011 0.00000 -0.00300 -0.00232 -0.16697 D18 -2.86496 0.00004 0.00000 0.00171 0.00154 -2.86342 D19 1.81050 0.00009 0.00000 -0.00412 -0.00443 1.80607 D20 1.03375 0.00007 0.00000 -0.03026 -0.03034 1.00341 D21 -0.91533 0.00003 0.00000 -0.03211 -0.03211 -0.94744 D22 3.11966 0.00006 0.00000 -0.03079 -0.03100 3.08866 D23 1.48757 0.00011 0.00000 0.01598 0.01559 1.50316 D24 3.12691 0.00002 0.00000 -0.03399 -0.03392 3.09300 D25 1.17783 -0.00002 0.00000 -0.03584 -0.03569 1.14215 D26 -1.07036 0.00001 0.00000 -0.03452 -0.03458 -1.10494 D27 -2.70245 0.00006 0.00000 0.01224 0.01201 -2.69044 D28 -1.25100 0.00001 0.00000 -0.03187 -0.03160 -1.28260 D29 3.08311 -0.00003 0.00000 -0.03372 -0.03337 3.04974 D30 0.83491 0.00000 0.00000 -0.03240 -0.03226 0.80265 D31 -0.79718 0.00005 0.00000 0.01436 0.01432 -0.78285 D32 0.16652 -0.00007 0.00000 -0.01491 -0.01437 0.15215 D33 2.86845 -0.00003 0.00000 -0.00480 -0.00344 2.86501 D34 -1.80898 -0.00008 0.00000 -0.01236 -0.01037 -1.81935 D35 -1.04003 -0.00001 0.00000 -0.03649 -0.03693 -1.07696 D36 -3.12617 0.00000 0.00000 -0.03654 -0.03645 3.12057 D37 0.90899 0.00005 0.00000 -0.04068 -0.04137 0.86763 D38 -1.48853 -0.00005 0.00000 0.03905 0.03882 -1.44972 D39 -3.13294 0.00000 0.00000 -0.03951 -0.03972 3.11053 D40 1.06411 0.00000 0.00000 -0.03956 -0.03924 1.02487 D41 -1.18391 0.00005 0.00000 -0.04370 -0.04416 -1.22808 D42 2.70174 -0.00005 0.00000 0.03603 0.03602 2.73777 D43 1.24520 0.00000 0.00000 -0.04152 -0.04258 1.20262 D44 -0.84093 0.00001 0.00000 -0.04156 -0.04211 -0.88304 D45 -3.08896 0.00006 0.00000 -0.04570 -0.04702 -3.13598 D46 0.79670 -0.00004 0.00000 0.03403 0.03316 0.82986 D47 -1.10877 0.00012 0.00000 -0.08847 -0.08945 -1.19822 D48 1.04544 0.00008 0.00000 -0.09200 -0.09411 0.95133 D49 3.11350 0.00011 0.00000 -0.09204 -0.09445 3.01905 D50 -1.04446 -0.00009 0.00000 -0.04406 -0.04249 -1.08695 D51 1.10974 -0.00010 0.00000 -0.04479 -0.04407 1.06567 D52 -3.11307 -0.00007 0.00000 -0.04327 -0.04218 3.12793 D53 -2.98469 0.00005 0.00000 0.00766 0.00696 -2.97773 D54 0.16727 0.00002 0.00000 0.00850 0.00857 0.17584 D55 2.26715 0.00001 0.00000 -0.00493 -0.00567 2.26148 D56 1.87222 0.00001 0.00000 -0.01962 -0.01974 1.85248 D57 -2.78347 0.00002 0.00000 -0.01573 -0.01609 -2.79956 D58 -0.10042 -0.00001 0.00000 -0.01163 -0.01164 -0.11206 D59 -1.25752 -0.00002 0.00000 -0.01863 -0.01786 -1.27538 D60 0.36997 -0.00001 0.00000 -0.01473 -0.01420 0.35576 D61 3.05302 -0.00004 0.00000 -0.01064 -0.00975 3.04327 D62 -2.08888 0.00014 0.00000 -0.15171 -0.15345 -2.24233 D63 2.98696 -0.00008 0.00000 -0.00383 -0.00357 2.98339 D64 -0.16634 -0.00002 0.00000 -0.00253 -0.00276 -0.16910 D65 -2.26593 -0.00002 0.00000 -0.01043 -0.01029 -2.27623 D66 -1.87552 -0.00004 0.00000 -0.01405 -0.01329 -1.88881 D67 0.09797 0.00001 0.00000 -0.00525 -0.00512 0.09284 D68 2.77788 0.00002 0.00000 -0.01312 -0.01266 2.76523 D69 1.25268 0.00002 0.00000 -0.01254 -0.01233 1.24035 D70 -3.05702 0.00007 0.00000 -0.00375 -0.00417 -3.06118 D71 -0.37710 0.00008 0.00000 -0.01162 -0.01170 -0.38880 D72 2.08691 -0.00011 0.00000 -0.07933 -0.07893 2.00798 D73 0.00336 0.00002 0.00000 0.04399 0.04479 0.04815 D74 -1.82033 0.00002 0.00000 0.03113 0.03284 -1.78750 D75 1.82506 0.00000 0.00000 0.03997 0.04136 1.86642 D76 -0.89693 0.00003 0.00000 0.03887 0.04059 -0.85633 D77 1.82522 -0.00001 0.00000 0.02328 0.02233 1.84754 D78 0.00152 0.00000 0.00000 0.01042 0.01037 0.01189 D79 -2.63628 -0.00002 0.00000 0.01926 0.01890 -2.61738 D80 0.92493 0.00001 0.00000 0.01817 0.01813 0.94306 D81 -1.81671 -0.00001 0.00000 0.02809 0.02733 -1.78937 D82 2.64278 -0.00001 0.00000 0.01524 0.01538 2.65816 D83 0.00499 -0.00002 0.00000 0.02408 0.02391 0.02889 D84 -2.71700 0.00001 0.00000 0.02298 0.02314 -2.69386 D85 0.90528 -0.00001 0.00000 0.04505 0.04331 0.94859 D86 -0.91842 -0.00001 0.00000 0.03220 0.03136 -0.88706 D87 2.72697 -0.00003 0.00000 0.04104 0.03989 2.76686 D88 0.00499 0.00000 0.00000 0.03994 0.03911 0.04410 D89 2.99293 0.00001 0.00000 0.12010 0.12089 3.11382 D90 -0.54963 0.00000 0.00000 -0.08115 -0.08253 -0.63216 D91 -1.77028 0.00006 0.00000 0.08102 0.08127 -1.68901 D92 0.97034 0.00005 0.00000 -0.12023 -0.12215 0.84820 D93 1.70542 0.00008 0.00000 0.06914 0.07074 1.77616 D94 -1.83714 0.00007 0.00000 -0.13211 -0.13268 -1.96982 D95 -2.98388 -0.00005 0.00000 0.07320 0.07220 -2.91168 D96 0.55144 -0.00002 0.00000 -0.03630 -0.03543 0.51600 D97 -1.70085 -0.00009 0.00000 0.04900 0.04758 -1.65327 D98 1.83446 -0.00006 0.00000 -0.06050 -0.06005 1.77441 D99 1.77490 -0.00006 0.00000 0.04757 0.04667 1.82157 D100 -0.97297 -0.00003 0.00000 -0.06193 -0.06096 -1.03394 D101 0.07226 0.00005 0.00000 0.07240 0.07119 0.14345 D102 -0.29100 -0.00026 0.00000 0.10917 0.11198 -0.17902 D103 0.05939 0.00002 0.00000 0.03312 0.03205 0.09144 D104 -2.07507 0.00005 0.00000 0.07408 0.07309 -2.00198 D105 -2.43833 -0.00026 0.00000 0.11085 0.11388 -2.32445 D106 -2.08794 0.00002 0.00000 0.03480 0.03395 -2.05399 D107 2.08796 0.00011 0.00000 0.07072 0.06940 2.15736 D108 1.72470 -0.00020 0.00000 0.10749 0.11019 1.83489 D109 2.07509 0.00008 0.00000 0.03144 0.03026 2.10535 D110 -0.07161 -0.00007 0.00000 0.14205 0.14460 0.07298 D111 0.29647 0.00028 0.00000 0.22651 0.21746 0.51394 D112 -0.06019 -0.00004 0.00000 0.06905 0.07054 0.01036 D113 2.07501 -0.00003 0.00000 0.13830 0.14129 2.21630 D114 2.44310 0.00032 0.00000 0.22277 0.21415 2.65725 D115 2.08644 0.00000 0.00000 0.06531 0.06723 2.15367 D116 -2.08729 -0.00011 0.00000 0.14161 0.14578 -1.94151 D117 -1.71921 0.00024 0.00000 0.22607 0.21865 -1.50056 D118 -2.07587 -0.00008 0.00000 0.06861 0.07173 -2.00414 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.263023 0.001800 NO RMS Displacement 0.037791 0.001200 NO Predicted change in Energy= 5.503607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701537 -0.686521 0.239591 2 1 0 -1.220579 -1.521954 -0.183922 3 6 0 0.677433 -0.706052 0.238382 4 1 0 1.173922 -1.554527 -0.186446 5 6 0 -1.415127 0.451152 0.584558 6 1 0 -1.002731 1.145944 1.284089 7 6 0 1.417270 0.408537 0.591992 8 1 0 1.031314 1.108509 1.301109 9 8 0 2.778653 0.498395 0.554629 10 8 0 -2.773706 0.572698 0.573224 11 6 0 1.192896 0.982312 -2.081147 12 6 0 -1.098917 0.924736 -2.117695 13 8 0 0.068238 0.396229 -2.658854 14 8 0 -2.177055 0.679037 -2.581920 15 8 0 2.295841 0.794361 -2.515995 16 6 0 0.701250 1.772041 -0.932239 17 1 0 1.314048 2.547488 -0.531050 18 6 0 -0.687864 1.747742 -0.956955 19 1 0 -1.341782 2.511870 -0.600608 20 6 0 -3.623737 -0.450312 -0.009483 21 1 0 -3.417989 -0.550725 -1.060079 22 1 0 -3.491998 -1.392171 0.507098 23 1 0 -4.629606 -0.094656 0.137321 24 6 0 3.587828 -0.544616 -0.051823 25 1 0 3.544469 -1.449223 0.540945 26 1 0 3.265971 -0.728480 -1.060814 27 1 0 4.591595 -0.155310 -0.051456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070849 0.000000 3 C 1.379109 2.108670 0.000000 4 H 2.110044 2.394724 1.070930 0.000000 5 C 1.386547 2.126396 2.416148 3.364576 0.000000 6 H 2.130639 3.052900 2.710414 3.767338 1.068714 7 C 2.410950 3.359626 1.383730 2.125748 2.832728 8 H 2.711406 3.767715 2.132428 3.053672 2.632611 9 O 3.689850 4.541049 2.442505 2.709030 4.194154 10 O 2.447617 2.715335 3.695630 4.548181 1.364052 11 C 3.429242 3.961776 2.914874 3.166354 3.766948 12 C 2.882855 3.120989 3.371348 3.878435 2.761601 13 O 3.188398 3.386114 3.159133 3.337782 3.566947 14 O 3.464509 3.392580 4.245077 4.685739 3.264820 15 O 4.332498 4.813429 3.529459 3.493247 4.847939 16 C 3.063580 3.886362 2.740778 3.441755 2.919670 17 H 3.887837 4.806786 3.403355 4.118848 3.617679 18 C 2.712479 3.401805 3.051880 3.868451 2.141570 19 H 3.368316 4.057100 3.890522 4.799571 2.378352 20 C 2.942293 2.637046 4.315890 4.926270 2.458348 21 H 3.014415 2.557254 4.299141 4.780848 2.778497 22 H 2.890705 2.377750 4.234043 4.719976 2.777990 23 H 3.973725 3.709695 5.343096 5.993078 3.291018 24 C 4.301593 4.908505 2.929279 2.620112 5.140632 25 H 4.324476 4.820415 2.977203 2.481870 5.311396 26 H 4.175396 4.639792 2.896367 2.413201 5.100144 27 H 5.327677 5.972155 3.963330 3.695473 6.070670 6 7 8 9 10 6 H 0.000000 7 C 2.622818 0.000000 8 H 2.034461 1.068535 0.000000 9 O 3.905163 1.364857 1.995661 0.000000 10 O 1.992559 4.194232 3.910893 5.552888 0.000000 11 C 4.021488 2.743215 3.388463 3.113858 4.790345 12 C 3.410325 3.733639 4.032353 4.728491 3.189027 13 O 4.154015 3.519664 4.137168 4.205147 4.307449 14 O 4.067316 4.802714 5.055293 5.867675 3.212824 15 O 5.044286 3.252742 4.033360 3.122408 5.940768 16 C 2.864901 2.166819 2.353095 2.854567 3.972425 17 H 3.259834 2.418054 2.346786 2.742726 4.672146 18 C 2.341704 2.936715 2.909131 3.982775 2.841287 19 H 2.352188 3.668606 3.349259 4.729338 2.681171 20 C 3.330320 5.148897 5.081050 6.496835 1.452118 21 H 3.769255 5.198967 5.303260 6.488938 2.084433 22 H 3.638982 5.229787 5.229168 6.549623 2.093090 23 H 4.001048 6.084787 5.903221 7.443666 2.019836 24 C 5.071083 2.456485 3.331517 1.452728 6.489082 25 H 5.288117 2.824686 3.665486 2.092816 6.633893 26 H 5.218606 2.728053 3.734554 2.086231 6.390684 27 H 5.896900 3.287596 4.012763 2.020255 7.427509 11 12 13 14 15 11 C 0.000000 12 C 2.292827 0.000000 13 O 1.393590 1.390835 0.000000 14 O 3.420427 1.199272 2.264341 0.000000 15 O 1.200378 3.420530 2.267407 4.474868 0.000000 16 C 1.478303 2.315995 2.296685 3.492957 2.450890 17 H 2.206185 3.312577 3.272232 4.459257 2.824424 18 C 2.320980 1.481088 2.301029 2.449557 3.498862 19 H 3.310006 2.208966 3.271157 2.825342 4.455429 20 C 5.435453 3.565113 4.622389 3.160024 6.547764 21 H 4.965183 2.945103 3.950517 2.316944 6.047876 22 H 5.855374 4.240805 5.088900 3.944744 6.886152 23 H 6.323210 4.311614 5.489016 3.742710 7.469421 24 C 3.490753 5.328451 4.479878 6.413469 3.087755 25 H 4.279909 5.853638 5.072335 6.856938 3.992195 26 H 2.874983 4.785641 3.747559 5.824208 2.318998 27 H 4.118857 6.149615 5.250093 7.274201 3.499473 16 17 18 19 20 16 C 0.000000 17 H 1.066672 0.000000 18 C 1.389546 2.197417 0.000000 19 H 2.198023 2.656979 1.066998 0.000000 20 C 4.949327 5.800048 3.787940 3.785666 0.000000 21 H 4.730721 5.680754 3.570318 3.728437 1.075253 22 H 5.446766 6.300535 4.457092 4.592600 1.082270 23 H 5.748612 6.538705 4.486557 4.260083 1.076947 24 C 3.804518 3.867924 4.935150 5.826176 7.212305 25 H 4.542104 4.700813 5.511527 6.392875 7.258372 26 H 3.584262 3.850015 4.666398 5.651818 6.975009 27 H 4.430039 4.275212 5.684560 6.528429 8.220734 21 22 23 24 25 21 H 0.000000 22 H 1.780324 0.000000 23 H 1.763457 1.764775 0.000000 24 C 7.078000 7.152250 8.231917 0.000000 25 H 7.200444 7.036779 8.295376 1.082390 0.000000 26 H 6.686323 6.969144 8.011079 1.074923 1.778388 27 H 8.082519 8.196724 9.223333 1.076619 1.766812 26 27 26 H 0.000000 27 H 1.761990 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.725479 1.259486 -0.726666 2 1 0 1.237422 1.133985 -1.658804 3 6 0 -0.653441 1.279835 -0.736929 4 1 0 -1.156996 1.168471 -1.675503 5 6 0 1.445778 1.196564 0.456434 6 1 0 1.043555 1.628043 1.347609 7 6 0 -1.386402 1.248542 0.436313 8 1 0 -0.990205 1.678663 1.330624 9 8 0 -2.747939 1.198063 0.516954 10 8 0 2.804380 1.130516 0.558778 11 6 0 -1.193645 -1.464896 0.082291 12 6 0 1.097413 -1.504957 0.001605 13 8 0 -0.077477 -1.825631 -0.670128 14 8 0 2.169213 -1.872018 -0.391794 15 8 0 -2.302267 -1.799914 -0.233343 16 6 0 -0.686159 -0.651457 1.207526 17 1 0 -1.292257 -0.525927 2.076247 18 6 0 0.702489 -0.681698 1.167753 19 1 0 1.362431 -0.608385 2.002969 20 6 0 3.644912 0.914097 -0.605403 21 1 0 3.426039 -0.040207 -1.049888 22 1 0 3.517448 1.717190 -1.319618 23 1 0 4.653296 0.922651 -0.227377 24 6 0 -3.566820 0.983952 -0.663729 25 1 0 -3.518180 1.844494 -1.318457 26 1 0 -3.257802 0.091029 -1.176231 27 1 0 -4.569641 0.865056 -0.290472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0407525 0.4930599 0.3883441 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.5692133967 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630458241 A.U. after 13 cycles Convg = 0.8064D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164901 -0.000631961 -0.000154347 2 1 -0.000023627 -0.000155022 -0.000033373 3 6 -0.001578570 -0.000171111 0.000366486 4 1 -0.000223194 0.000030957 0.000063247 5 6 0.002555736 0.000223324 -0.000297459 6 1 -0.000003009 0.000071357 0.000339161 7 6 0.001263587 0.001344687 -0.000497205 8 1 -0.000058341 -0.000076803 0.000170257 9 8 0.000071892 -0.000871716 0.000864895 10 8 -0.001106183 -0.000448372 0.000774496 11 6 0.007441822 -0.000563670 -0.002555004 12 6 -0.006808246 -0.000998647 -0.002980636 13 8 -0.000204154 -0.000224155 -0.000683688 14 8 0.007432367 0.001342162 0.002874543 15 8 -0.009987149 0.001696658 0.003658740 16 6 0.001863424 -0.000554322 -0.000390634 17 1 -0.000029734 -0.000005021 0.000109844 18 6 -0.000709627 -0.000738019 -0.000448915 19 1 0.000030160 0.000156840 -0.000138612 20 6 0.000448941 0.000546733 -0.000518687 21 1 -0.000243122 -0.000657457 -0.000159577 22 1 -0.000037524 0.000046440 -0.000023991 23 1 0.000095796 0.000236979 0.000061673 24 6 -0.001219476 0.000787694 0.000013731 25 1 -0.000521017 0.000375149 0.000234060 26 1 0.001819046 -0.000791585 -0.000426073 27 1 -0.000104897 0.000028879 -0.000222930 ------------------------------------------------------------------- Cartesian Forces: Max 0.009987149 RMS 0.002021152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008478199 RMS 0.000840210 Search for a saddle point. Step number 77 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 44 45 47 50 54 59 61 74 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06277 0.00003 0.00073 0.00110 0.00228 Eigenvalues --- 0.00230 0.00648 0.00945 0.01328 0.01415 Eigenvalues --- 0.01738 0.01828 0.01960 0.02084 0.02139 Eigenvalues --- 0.02541 0.02882 0.02982 0.03278 0.03750 Eigenvalues --- 0.03827 0.04223 0.04362 0.04733 0.04747 Eigenvalues --- 0.04856 0.05140 0.05236 0.05384 0.05630 Eigenvalues --- 0.06005 0.06081 0.07240 0.08498 0.08827 Eigenvalues --- 0.09523 0.10753 0.10978 0.11306 0.11807 Eigenvalues --- 0.12267 0.12690 0.14432 0.14616 0.14844 Eigenvalues --- 0.15476 0.16275 0.16739 0.17937 0.18133 Eigenvalues --- 0.21096 0.24282 0.27640 0.31780 0.33274 Eigenvalues --- 0.34292 0.34862 0.36546 0.36597 0.39059 Eigenvalues --- 0.40041 0.40069 0.40182 0.40381 0.40577 Eigenvalues --- 0.40670 0.40782 0.40964 0.41192 0.41663 Eigenvalues --- 0.45373 0.50611 0.54534 0.70338 0.80709 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D11 1 0.52990 0.52851 -0.16135 0.15683 -0.14484 D33 D18 D8 D82 R28 1 0.14357 -0.13535 0.13221 0.13201 0.12851 RFO step: Lambda0=2.702279067D-05 Lambda=-5.45274671D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02138687 RMS(Int)= 0.00098924 Iteration 2 RMS(Cart)= 0.00082113 RMS(Int)= 0.00053651 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00053651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02361 0.00015 0.00000 0.00019 0.00019 2.02380 R2 2.60614 -0.00111 0.00000 0.00011 0.00029 2.60643 R3 2.62019 -0.00049 0.00000 -0.00371 -0.00351 2.61669 R4 2.02376 -0.00015 0.00000 -0.00004 -0.00004 2.02372 R5 2.61487 0.00088 0.00000 0.00085 0.00084 2.61571 R6 2.01958 0.00027 0.00000 0.00019 0.00019 2.01976 R7 2.57768 0.00084 0.00000 0.00227 0.00242 2.58011 R8 4.04698 0.00030 0.00000 0.01899 0.01910 4.06608 R9 2.01924 0.00008 0.00000 0.00015 0.00015 2.01939 R10 2.57921 -0.00062 0.00000 -0.00178 -0.00137 2.57784 R11 4.09470 0.00018 0.00000 -0.00225 -0.00174 4.09295 R12 2.74526 -0.00047 0.00000 -0.00472 -0.00393 2.74133 R13 2.74411 0.00000 0.00000 -0.00148 -0.00133 2.74277 R14 2.63350 0.00032 0.00000 -0.00055 -0.00048 2.63302 R15 2.26838 -0.00848 0.00000 -0.01380 -0.01179 2.25659 R16 2.79359 -0.00079 0.00000 -0.00219 -0.00117 2.79241 R17 5.43293 -0.00056 0.00000 0.08280 0.08182 5.51475 R18 2.62830 -0.00014 0.00000 0.00124 0.00134 2.62964 R19 2.26630 -0.00676 0.00000 -0.00979 -0.00932 2.25697 R20 2.79885 0.00009 0.00000 -0.00066 -0.00046 2.79839 R21 5.56544 -0.00097 0.00000 -0.00961 -0.00985 5.55559 R22 4.37839 0.00102 0.00000 0.01470 0.01492 4.39331 R23 4.38227 0.00134 0.00000 0.03357 0.03465 4.41692 R24 2.01572 0.00002 0.00000 0.00009 0.00009 2.01581 R25 2.62586 -0.00013 0.00000 -0.00008 -0.00036 2.62550 R26 6.77327 -0.00115 0.00000 0.03237 0.03051 6.80378 R27 2.01633 0.00005 0.00000 0.00010 0.00010 2.01643 R28 6.74692 -0.00046 0.00000 0.01408 0.01372 6.76064 R29 2.03193 0.00006 0.00000 0.00089 0.00087 2.03280 R30 2.04519 -0.00006 0.00000 0.00013 0.00013 2.04532 R31 2.03513 0.00000 0.00000 0.00004 0.00004 2.03518 R32 2.04542 -0.00016 0.00000 -0.00014 -0.00014 2.04528 R33 2.03131 0.00015 0.00000 0.00174 0.00172 2.03303 R34 2.03451 -0.00009 0.00000 0.00030 0.00030 2.03482 A1 2.06378 0.00022 0.00000 0.00227 0.00214 2.06592 A2 2.08182 0.00035 0.00000 0.00287 0.00272 2.08454 A3 2.12520 -0.00058 0.00000 -0.00460 -0.00436 2.12085 A4 2.06590 -0.00036 0.00000 -0.00066 -0.00073 2.06518 A5 2.12114 0.00036 0.00000 0.00085 0.00088 2.12203 A6 2.08481 -0.00001 0.00000 -0.00025 -0.00024 2.08457 A7 2.09172 0.00024 0.00000 0.00311 0.00316 2.09489 A8 2.19399 -0.00047 0.00000 -0.00153 -0.00151 2.19248 A9 1.71420 0.00051 0.00000 0.00185 0.00163 1.71583 A10 1.90905 0.00011 0.00000 -0.00156 -0.00154 1.90751 A11 1.51727 0.00010 0.00000 -0.00215 -0.00208 1.51519 A12 1.85282 -0.00029 0.00000 0.00029 0.00028 1.85310 A13 2.09917 -0.00013 0.00000 -0.00172 -0.00182 2.09735 A14 2.18872 0.00002 0.00000 0.00221 0.00217 2.19089 A15 1.72180 0.00002 0.00000 -0.00352 -0.00382 1.71797 A16 1.91274 0.00006 0.00000 -0.00253 -0.00235 1.91040 A17 1.50600 0.00017 0.00000 0.00089 0.00111 1.50711 A18 1.84307 -0.00008 0.00000 0.00708 0.00707 1.85014 A19 2.11735 0.00005 0.00000 0.00283 0.00291 2.12026 A20 2.12185 -0.00018 0.00000 0.00024 0.00020 2.12205 A21 2.12409 0.00031 0.00000 -0.00044 -0.00005 2.12404 A22 1.85297 0.00044 0.00000 0.00381 0.00345 1.85642 A23 2.07007 -0.00032 0.00000 0.04787 0.04795 2.11802 A24 2.30604 -0.00075 0.00000 -0.00334 -0.00338 2.30266 A25 2.12463 0.00030 0.00000 -0.00063 -0.00048 2.12415 A26 1.85791 -0.00010 0.00000 -0.00059 -0.00061 1.85730 A27 2.22705 -0.00029 0.00000 -0.02515 -0.02540 2.20165 A28 2.30058 -0.00020 0.00000 0.00122 0.00109 2.30167 A29 1.93492 -0.00033 0.00000 -0.00187 -0.00166 1.93326 A30 1.67161 0.00026 0.00000 0.01357 0.01300 1.68461 A31 1.57384 -0.00009 0.00000 -0.01121 -0.01101 1.56284 A32 1.90906 -0.00011 0.00000 0.00074 0.00093 1.91000 A33 0.86293 0.00011 0.00000 0.00849 0.00826 0.87118 A34 2.08243 -0.00004 0.00000 0.00133 0.00126 2.08369 A35 1.88526 -0.00023 0.00000 -0.00269 -0.00263 1.88262 A36 2.20647 0.00025 0.00000 0.00103 0.00108 2.20755 A37 1.68060 0.00003 0.00000 -0.03638 -0.03653 1.64406 A38 2.34969 -0.00027 0.00000 0.03433 0.03443 2.38412 A39 1.70464 0.00008 0.00000 -0.00139 -0.00158 1.70305 A40 1.91481 -0.00026 0.00000 -0.00397 -0.00407 1.91075 A41 1.55586 0.00021 0.00000 0.00220 0.00236 1.55822 A42 0.89098 0.00019 0.00000 -0.00333 -0.00337 0.88760 A43 1.87665 0.00023 0.00000 0.00224 0.00231 1.87896 A44 2.08242 -0.00021 0.00000 -0.00036 -0.00038 2.08204 A45 2.20707 -0.00005 0.00000 -0.00046 -0.00047 2.20660 A46 2.45942 -0.00013 0.00000 -0.01866 -0.01878 2.44064 A47 1.57284 0.00019 0.00000 0.01772 0.01781 1.59065 A48 1.92395 0.00014 0.00000 0.00906 0.00867 1.93262 A49 1.92869 0.00003 0.00000 -0.00221 -0.00204 1.92666 A50 1.83318 -0.00025 0.00000 -0.00184 -0.00176 1.83142 A51 1.94100 -0.00013 0.00000 -0.00291 -0.00297 1.93803 A52 1.92064 0.00016 0.00000 -0.00216 -0.00193 1.91870 A53 1.91349 0.00004 0.00000 0.00012 0.00008 1.91357 A54 2.04290 0.00014 0.00000 -0.00239 -0.00248 2.04043 A55 0.74914 -0.00131 0.00000 -0.00393 -0.00375 0.74540 A56 2.33878 -0.00108 0.00000 -0.01936 -0.01992 2.31886 A57 1.62881 0.00009 0.00000 -0.00250 -0.00225 1.62656 A58 1.92742 -0.00019 0.00000 -0.00448 -0.00346 1.92395 A59 1.92611 0.00024 0.00000 0.01291 0.01080 1.93691 A60 1.83336 -0.00024 0.00000 -0.00219 -0.00187 1.83149 A61 1.93811 0.00006 0.00000 -0.00170 -0.00134 1.93677 A62 1.91704 0.00020 0.00000 -0.00074 -0.00094 1.91610 A63 1.91913 -0.00009 0.00000 -0.00385 -0.00327 1.91586 A64 2.03449 -0.00015 0.00000 -0.00626 -0.00688 2.02761 A65 0.74519 -0.00185 0.00000 -0.00881 -0.00777 0.73742 A66 2.21674 -0.00119 0.00000 0.03808 0.03478 2.25152 A67 1.63208 -0.00010 0.00000 -0.01237 -0.01118 1.62090 D1 0.00104 -0.00001 0.00000 0.00098 0.00108 0.00212 D2 2.98054 -0.00004 0.00000 0.00046 0.00048 2.98102 D3 -2.97084 0.00000 0.00000 -0.00298 -0.00268 -2.97352 D4 0.00866 -0.00003 0.00000 -0.00350 -0.00328 0.00538 D5 2.78784 -0.00026 0.00000 -0.00123 -0.00112 2.78673 D6 0.13362 0.00000 0.00000 -0.00097 -0.00108 0.13254 D7 -1.90401 0.00018 0.00000 -0.00219 -0.00209 -1.90611 D8 -0.52517 -0.00029 0.00000 0.00270 0.00262 -0.52255 D9 3.10379 -0.00003 0.00000 0.00296 0.00266 3.10645 D10 1.06616 0.00016 0.00000 0.00175 0.00164 1.06780 D11 0.53119 0.00018 0.00000 -0.00841 -0.00823 0.52296 D12 -3.08108 0.00007 0.00000 -0.01464 -0.01424 -3.09532 D13 -1.05259 0.00000 0.00000 -0.00711 -0.00700 -1.05959 D14 -2.77421 0.00012 0.00000 -0.00896 -0.00888 -2.78310 D15 -0.10330 0.00001 0.00000 -0.01520 -0.01489 -0.11819 D16 1.92519 -0.00007 0.00000 -0.00767 -0.00765 1.91754 D17 -0.16697 -0.00040 0.00000 -0.00788 -0.00768 -0.17465 D18 -2.86342 -0.00022 0.00000 -0.00876 -0.00877 -2.87219 D19 1.80607 -0.00025 0.00000 -0.00602 -0.00611 1.79996 D20 1.00341 -0.00016 0.00000 0.01386 0.01379 1.01720 D21 -0.94744 -0.00037 0.00000 0.01314 0.01311 -0.93433 D22 3.08866 -0.00034 0.00000 0.01373 0.01366 3.10231 D23 1.50316 -0.00041 0.00000 -0.00737 -0.00748 1.49567 D24 3.09300 0.00011 0.00000 0.01674 0.01674 3.10974 D25 1.14215 -0.00010 0.00000 0.01603 0.01605 1.15820 D26 -1.10494 -0.00007 0.00000 0.01662 0.01661 -1.08834 D27 -2.69044 -0.00014 0.00000 -0.00449 -0.00454 -2.69498 D28 -1.28260 0.00024 0.00000 0.01451 0.01455 -1.26805 D29 3.04974 0.00003 0.00000 0.01380 0.01386 3.06360 D30 0.80265 0.00006 0.00000 0.01438 0.01441 0.81706 D31 -0.78285 -0.00001 0.00000 -0.00672 -0.00673 -0.78958 D32 0.15215 0.00034 0.00000 0.00532 0.00564 0.15779 D33 2.86501 0.00020 0.00000 -0.00033 0.00014 2.86515 D34 -1.81935 0.00037 0.00000 0.00249 0.00324 -1.81612 D35 -1.07696 -0.00009 0.00000 0.01736 0.01723 -1.05972 D36 3.12057 -0.00006 0.00000 0.01652 0.01656 3.13713 D37 0.86763 -0.00026 0.00000 0.02028 0.02007 0.88770 D38 -1.44972 0.00005 0.00000 -0.02289 -0.02299 -1.47271 D39 3.11053 0.00002 0.00000 0.01903 0.01897 3.12950 D40 1.02487 0.00005 0.00000 0.01818 0.01830 1.04316 D41 -1.22808 -0.00015 0.00000 0.02194 0.02181 -1.20626 D42 2.73777 0.00016 0.00000 -0.02122 -0.02125 2.71651 D43 1.20262 -0.00009 0.00000 0.02121 0.02089 1.22351 D44 -0.88304 -0.00006 0.00000 0.02037 0.02021 -0.86283 D45 -3.13598 -0.00026 0.00000 0.02413 0.02373 -3.11225 D46 0.82986 0.00005 0.00000 -0.01904 -0.01934 0.81052 D47 -1.19822 -0.00039 0.00000 0.05478 0.05468 -1.14354 D48 0.95133 -0.00028 0.00000 0.05842 0.05803 1.00937 D49 3.01905 -0.00040 0.00000 0.05917 0.05859 3.07764 D50 -1.08695 0.00025 0.00000 0.02639 0.02675 -1.06020 D51 1.06567 0.00021 0.00000 0.02742 0.02757 1.09324 D52 3.12793 0.00013 0.00000 0.02540 0.02564 -3.12961 D53 -2.97773 -0.00021 0.00000 -0.00383 -0.00400 -2.98173 D54 0.17584 -0.00004 0.00000 -0.00553 -0.00548 0.17036 D55 2.26148 0.00003 0.00000 0.00249 0.00230 2.26378 D56 1.85248 -0.00002 0.00000 0.01176 0.01175 1.86423 D57 -2.79956 0.00002 0.00000 0.00671 0.00661 -2.79295 D58 -0.11206 0.00005 0.00000 0.00627 0.00625 -0.10581 D59 -1.27538 0.00016 0.00000 0.00977 0.01002 -1.26536 D60 0.35576 0.00020 0.00000 0.00472 0.00488 0.36065 D61 3.04327 0.00023 0.00000 0.00428 0.00453 3.04779 D62 -2.24233 -0.00062 0.00000 0.08745 0.08652 -2.15580 D63 2.98339 0.00029 0.00000 0.00296 0.00298 2.98637 D64 -0.16910 0.00008 0.00000 0.00309 0.00298 -0.16612 D65 -2.27623 0.00016 0.00000 0.00845 0.00846 -2.26777 D66 -1.88881 0.00021 0.00000 0.00565 0.00587 -1.88294 D67 0.09284 0.00003 0.00000 0.00142 0.00146 0.09431 D68 2.76523 -0.00004 0.00000 0.00396 0.00410 2.76932 D69 1.24035 -0.00003 0.00000 0.00578 0.00585 1.24620 D70 -3.06118 -0.00021 0.00000 0.00154 0.00145 -3.05973 D71 -0.38880 -0.00028 0.00000 0.00409 0.00409 -0.38471 D72 2.00798 0.00039 0.00000 0.03734 0.03737 2.04535 D73 0.04815 -0.00011 0.00000 -0.02163 -0.02135 0.02681 D74 -1.78750 -0.00020 0.00000 -0.01939 -0.01886 -1.80636 D75 1.86642 -0.00008 0.00000 -0.02228 -0.02186 1.84456 D76 -0.85633 -0.00016 0.00000 -0.02055 -0.02003 -0.87637 D77 1.84754 0.00004 0.00000 -0.00706 -0.00730 1.84025 D78 0.01189 -0.00004 0.00000 -0.00481 -0.00481 0.00708 D79 -2.61738 0.00007 0.00000 -0.00770 -0.00781 -2.62518 D80 0.94306 -0.00001 0.00000 -0.00597 -0.00598 0.93707 D81 -1.78937 -0.00004 0.00000 -0.00755 -0.00774 -1.79712 D82 2.65816 -0.00013 0.00000 -0.00530 -0.00526 2.65290 D83 0.02889 -0.00001 0.00000 -0.00820 -0.00825 0.02064 D84 -2.69386 -0.00009 0.00000 -0.00646 -0.00643 -2.70029 D85 0.94859 0.00002 0.00000 -0.02011 -0.02061 0.92798 D86 -0.88706 -0.00006 0.00000 -0.01786 -0.01813 -0.90519 D87 2.76686 0.00006 0.00000 -0.02076 -0.02112 2.74574 D88 0.04410 -0.00002 0.00000 -0.01902 -0.01930 0.02481 D89 3.11382 -0.00043 0.00000 -0.06402 -0.06372 3.05010 D90 -0.63216 -0.00002 0.00000 0.05041 0.04992 -0.58224 D91 -1.68901 -0.00056 0.00000 -0.04570 -0.04555 -1.73455 D92 0.84820 -0.00014 0.00000 0.06873 0.06809 0.91629 D93 1.77616 -0.00067 0.00000 -0.03744 -0.03689 1.73927 D94 -1.96982 -0.00026 0.00000 0.07699 0.07675 -1.89307 D95 -2.91168 0.00042 0.00000 -0.03272 -0.03285 -2.94453 D96 0.51600 0.00028 0.00000 0.01724 0.01739 0.53339 D97 -1.65327 0.00036 0.00000 -0.02264 -0.02293 -1.67620 D98 1.77441 0.00021 0.00000 0.02733 0.02731 1.80172 D99 1.82157 0.00031 0.00000 -0.02116 -0.02132 1.80025 D100 -1.03394 0.00016 0.00000 0.02881 0.02892 -1.00502 D101 0.14345 -0.00035 0.00000 -0.03657 -0.03690 0.10656 D102 -0.17902 0.00069 0.00000 -0.05843 -0.05784 -0.23686 D103 0.09144 -0.00013 0.00000 -0.01769 -0.01797 0.07347 D104 -2.00198 -0.00041 0.00000 -0.03808 -0.03832 -2.04031 D105 -2.32445 0.00064 0.00000 -0.05995 -0.05927 -2.38372 D106 -2.05399 -0.00018 0.00000 -0.01921 -0.01940 -2.07339 D107 2.15736 -0.00048 0.00000 -0.03482 -0.03514 2.12222 D108 1.83489 0.00056 0.00000 -0.05668 -0.05608 1.77881 D109 2.10535 -0.00026 0.00000 -0.01594 -0.01621 2.08914 D110 0.07298 0.00038 0.00000 -0.08555 -0.08471 -0.01172 D111 0.51394 -0.00166 0.00000 -0.12400 -0.12650 0.38743 D112 0.01036 0.00027 0.00000 -0.04326 -0.04293 -0.03258 D113 2.21630 0.00034 0.00000 -0.08344 -0.08249 2.13381 D114 2.65725 -0.00169 0.00000 -0.12189 -0.12429 2.53296 D115 2.15367 0.00024 0.00000 -0.04115 -0.04072 2.11296 D116 -1.94151 0.00058 0.00000 -0.08811 -0.08677 -2.02828 D117 -1.50056 -0.00145 0.00000 -0.12656 -0.12857 -1.62912 D118 -2.00414 0.00047 0.00000 -0.04582 -0.04499 -2.04913 Item Value Threshold Converged? Maximum Force 0.008478 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.161143 0.001800 NO RMS Displacement 0.021284 0.001200 NO Predicted change in Energy=-3.086943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697754 -0.691476 0.236117 2 1 0 -1.216463 -1.527685 -0.186525 3 6 0 0.681430 -0.705954 0.232703 4 1 0 1.179650 -1.552241 -0.194398 5 6 0 -1.408832 0.443552 0.587474 6 1 0 -0.995779 1.138368 1.286744 7 6 0 1.419013 0.410736 0.586139 8 1 0 1.027528 1.111829 1.291225 9 8 0 2.779879 0.502029 0.562270 10 8 0 -2.768916 0.563061 0.582643 11 6 0 1.170843 0.969321 -2.102357 12 6 0 -1.120843 0.944219 -2.119805 13 8 0 0.034276 0.403387 -2.676221 14 8 0 -2.202046 0.716363 -2.573156 15 8 0 2.262478 0.768304 -2.542683 16 6 0 0.702808 1.762718 -0.946932 17 1 0 1.328996 2.530072 -0.550763 18 6 0 -0.686472 1.754080 -0.958625 19 1 0 -1.328041 2.522233 -0.588589 20 6 0 -3.619359 -0.454542 -0.007129 21 1 0 -3.405460 -0.569035 -1.055124 22 1 0 -3.503267 -1.393779 0.518052 23 1 0 -4.623321 -0.087763 0.124773 24 6 0 3.598518 -0.536959 -0.033311 25 1 0 3.506290 -1.455823 0.531123 26 1 0 3.335166 -0.690786 -1.065008 27 1 0 4.607782 -0.167726 0.033817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070948 0.000000 3 C 1.379264 2.110211 0.000000 4 H 2.109717 2.396252 1.070906 0.000000 5 C 1.384692 2.126465 2.411725 3.360766 0.000000 6 H 2.130954 3.054023 2.706576 3.763728 1.068813 7 C 2.412072 3.361580 1.384176 2.125985 2.828035 8 H 2.709568 3.766467 2.131803 3.054093 2.622539 9 O 3.691174 4.544357 2.443630 2.711697 4.189195 10 O 2.446151 2.715317 3.692932 4.546369 1.365334 11 C 3.423209 3.950276 2.915232 3.162066 3.763820 12 C 2.899115 3.139590 3.391983 3.902791 2.768206 13 O 3.196295 3.389981 3.179824 3.360924 3.568736 14 O 3.483808 3.420984 4.267348 4.716028 3.270045 15 O 4.314587 4.788118 3.517942 3.474462 4.835479 16 C 3.063372 3.884401 2.736117 3.432585 2.924657 17 H 3.886550 4.803897 3.391906 4.100559 3.625583 18 C 2.721816 3.412772 3.056499 3.872753 2.151676 19 H 3.377178 4.071356 3.890203 4.800546 2.389679 20 C 2.941272 2.637750 4.314801 4.926510 2.458975 21 H 3.002327 2.542672 4.287180 4.767681 2.776686 22 H 2.905790 2.396629 4.250436 4.739452 2.786981 23 H 3.973279 3.711733 5.341740 5.993417 3.290795 24 C 4.307485 4.918237 2.934064 2.628245 5.140071 25 H 4.283135 4.777508 2.937890 2.439043 5.269651 26 H 4.237614 4.710569 2.954082 2.479176 5.150042 27 H 5.335162 5.984970 3.968058 3.704194 6.072877 6 7 8 9 10 6 H 0.000000 7 C 2.617540 0.000000 8 H 2.023486 1.068614 0.000000 9 O 3.896843 1.364134 1.993481 0.000000 10 O 1.992675 4.190700 3.900798 5.549169 0.000000 11 C 4.026020 2.757103 3.399595 3.147633 4.784974 12 C 3.414369 3.749347 4.034689 4.754439 3.188205 13 O 4.160084 3.544086 4.150791 4.246868 4.301578 14 O 4.065956 4.815249 5.051731 5.890366 3.209971 15 O 5.041597 3.260187 4.042519 3.159009 5.926611 16 C 2.874773 2.165897 2.353390 2.860288 3.978900 17 H 3.273814 2.406706 2.344188 2.730726 4.684723 18 C 2.348714 2.936654 2.900363 3.987022 2.851422 19 H 2.354221 3.658512 3.327408 4.720245 2.699308 20 C 3.330862 5.146442 5.072751 6.495344 1.451413 21 H 3.769102 5.189339 5.289805 6.482404 2.090241 22 H 3.645566 5.243067 5.234880 6.563076 2.091092 23 H 4.001580 6.080392 5.893363 7.439532 2.017928 24 C 5.065257 2.456031 3.329097 1.450649 6.491045 25 H 5.250659 2.800678 3.648952 2.088499 6.592175 26 H 5.256770 2.758856 3.758517 2.092650 6.445674 27 H 5.888599 3.287541 4.004566 2.017192 7.433097 11 12 13 14 15 11 C 0.000000 12 C 2.291889 0.000000 13 O 1.393336 1.391545 0.000000 14 O 3.414970 1.194340 2.260467 0.000000 15 O 1.194137 3.414181 2.261831 4.464930 0.000000 16 C 1.477682 2.317601 2.298947 3.489648 2.442919 17 H 2.206445 3.313387 3.273631 4.455096 2.818326 18 C 2.318101 1.480842 2.300866 2.445513 3.489600 19 H 3.308693 2.208548 3.271639 2.821978 4.448211 20 C 5.418801 3.558443 4.605338 3.156626 6.520766 21 H 4.940221 2.939891 3.924964 2.324838 6.010560 22 H 5.856457 4.254465 5.093858 3.962504 6.876519 23 H 6.296815 4.286080 5.457107 3.713222 7.433869 24 C 3.527527 5.368400 4.535752 6.455090 3.128205 25 H 4.274443 5.847904 5.079232 6.851281 3.992755 26 H 2.918278 4.862289 3.832636 5.908917 2.337334 27 H 4.203411 6.220261 5.346721 7.345181 3.607625 16 17 18 19 20 16 C 0.000000 17 H 1.066721 0.000000 18 C 1.389356 2.197869 0.000000 19 H 2.197640 2.657318 1.067050 0.000000 20 C 4.947787 5.804281 3.792780 3.801240 0.000000 21 H 4.725108 5.681014 3.577579 3.753566 1.075711 22 H 5.459003 6.315833 4.474810 4.614262 1.082339 23 H 5.739381 6.537545 4.479388 4.263782 1.076970 24 C 3.808984 3.850347 4.946333 5.825631 7.218395 25 H 4.516986 4.668881 5.486537 6.359988 7.215757 26 H 3.600408 3.829242 4.707682 5.682955 7.038490 27 H 4.465121 4.286057 5.719039 6.546546 8.232241 21 22 23 24 25 21 H 0.000000 22 H 1.778947 0.000000 23 H 1.762659 1.764899 0.000000 24 C 7.078195 7.174503 8.235619 0.000000 25 H 7.146668 7.009844 8.253926 1.082314 0.000000 26 H 6.741733 7.054392 8.069495 1.075833 1.778257 27 H 8.096844 8.217469 9.231898 1.076778 1.766293 26 27 26 H 0.000000 27 H 1.760841 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.707535 1.264983 -0.732613 2 1 0 1.218924 1.143846 -1.665745 3 6 0 -0.671695 1.273337 -0.737424 4 1 0 -1.177280 1.156332 -1.674192 5 6 0 1.426934 1.212994 0.449391 6 1 0 1.022406 1.641601 1.341027 7 6 0 -1.400982 1.236511 0.438470 8 1 0 -1.000931 1.664572 1.332147 9 8 0 -2.761491 1.190121 0.526362 10 8 0 2.787553 1.161833 0.550564 11 6 0 -1.168791 -1.485152 0.063956 12 6 0 1.122554 -1.504380 0.017892 13 8 0 -0.039228 -1.842213 -0.669514 14 8 0 2.199354 -1.860679 -0.356273 15 8 0 -2.264517 -1.827551 -0.264847 16 6 0 -0.688554 -0.663939 1.194676 17 1 0 -1.307961 -0.544197 2.054844 18 6 0 0.700546 -0.678849 1.172578 19 1 0 1.348669 -0.590186 2.015591 20 6 0 3.628550 0.942246 -0.611806 21 1 0 3.406712 -0.006039 -1.068641 22 1 0 3.511279 1.751888 -1.320457 23 1 0 4.635301 0.938974 -0.229305 24 6 0 -3.589664 0.980358 -0.646033 25 1 0 -3.498241 1.819161 -1.323864 26 1 0 -3.334358 0.058259 -1.137938 27 1 0 -4.596504 0.925045 -0.268323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0328453 0.4935868 0.3871829 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8215336085 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630706158 A.U. after 13 cycles Convg = 0.5342D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041222 -0.000014961 -0.000043471 2 1 0.000030024 0.000022119 -0.000047949 3 6 0.000078883 -0.000017867 0.000104293 4 1 0.000008412 0.000001819 0.000012578 5 6 -0.000102979 0.000001461 0.000096406 6 1 0.000009677 0.000011523 -0.000060219 7 6 -0.000267254 -0.000122029 0.000000164 8 1 -0.000032499 -0.000021659 -0.000011393 9 8 -0.000149269 0.000222036 -0.000242392 10 8 0.000041417 0.000000017 -0.000097193 11 6 -0.000609884 0.000247742 0.000460974 12 6 0.000690565 0.000255930 0.000377388 13 8 -0.000106678 0.000031993 0.000039781 14 8 -0.000669071 -0.000213754 -0.000361785 15 8 0.000787300 -0.000341674 -0.000495956 16 6 -0.000324311 0.000098081 0.000042480 17 1 -0.000024715 0.000115743 -0.000138385 18 6 0.000173467 0.000085550 0.000037274 19 1 -0.000031412 -0.000087306 0.000079705 20 6 -0.000019154 -0.000084751 -0.000046448 21 1 0.000145457 0.000054337 0.000167566 22 1 -0.000079772 -0.000015994 -0.000013668 23 1 0.000020178 0.000054820 -0.000009055 24 6 0.000221494 -0.000329086 -0.000050388 25 1 0.000059764 -0.000050160 -0.000042467 26 1 0.000145778 0.000183517 0.000229879 27 1 0.000045804 -0.000087444 0.000012280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787300 RMS 0.000216338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000824294 RMS 0.000093365 Search for a saddle point. Step number 78 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 44 45 46 47 50 51 53 54 59 60 61 62 63 74 75 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06253 0.00024 0.00088 0.00133 0.00225 Eigenvalues --- 0.00275 0.00618 0.00938 0.01352 0.01394 Eigenvalues --- 0.01740 0.01777 0.01956 0.02070 0.02136 Eigenvalues --- 0.02512 0.02861 0.02934 0.03265 0.03752 Eigenvalues --- 0.03823 0.04219 0.04360 0.04724 0.04743 Eigenvalues --- 0.04853 0.05141 0.05238 0.05405 0.05619 Eigenvalues --- 0.06035 0.06085 0.07259 0.08507 0.08721 Eigenvalues --- 0.09533 0.10762 0.10986 0.11316 0.11846 Eigenvalues --- 0.12262 0.12700 0.14433 0.14617 0.14821 Eigenvalues --- 0.15491 0.16277 0.16716 0.17898 0.18155 Eigenvalues --- 0.21102 0.24263 0.27688 0.31810 0.33317 Eigenvalues --- 0.34331 0.34872 0.36567 0.36614 0.39067 Eigenvalues --- 0.40042 0.40068 0.40183 0.40383 0.40577 Eigenvalues --- 0.40670 0.40783 0.40964 0.41192 0.41662 Eigenvalues --- 0.45395 0.50593 0.54535 0.70585 0.80752 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D33 1 0.53138 0.52615 -0.16182 0.15572 0.14740 D11 D18 D82 D8 R28 1 -0.14712 -0.13575 0.13316 0.13207 0.12829 RFO step: Lambda0=2.389633652D-07 Lambda=-3.85321729D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01687049 RMS(Int)= 0.00049524 Iteration 2 RMS(Cart)= 0.00046407 RMS(Int)= 0.00026592 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00026592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02380 -0.00001 0.00000 -0.00011 -0.00011 2.02368 R2 2.60643 0.00002 0.00000 -0.00106 -0.00092 2.60551 R3 2.61669 0.00005 0.00000 0.00071 0.00078 2.61747 R4 2.02372 0.00000 0.00000 -0.00009 -0.00009 2.02363 R5 2.61571 -0.00008 0.00000 0.00157 0.00165 2.61736 R6 2.01976 -0.00003 0.00000 -0.00030 -0.00030 2.01946 R7 2.58011 -0.00005 0.00000 -0.00234 -0.00221 2.57789 R8 4.06608 -0.00002 0.00000 0.01111 0.01120 4.07728 R9 2.01939 -0.00001 0.00000 0.00023 0.00023 2.01962 R10 2.57784 0.00011 0.00000 0.00149 0.00164 2.57948 R11 4.09295 -0.00006 0.00000 -0.02363 -0.02358 4.06938 R12 2.74133 0.00028 0.00000 0.00252 0.00280 2.74412 R13 2.74277 -0.00004 0.00000 -0.00014 0.00018 2.74296 R14 2.63302 0.00000 0.00000 -0.00175 -0.00165 2.63137 R15 2.25659 0.00082 0.00000 0.00249 0.00317 2.25976 R16 2.79241 -0.00001 0.00000 0.00362 0.00385 2.79626 R17 5.51475 0.00012 0.00000 0.01700 0.01662 5.53137 R18 2.62964 -0.00008 0.00000 0.00039 0.00048 2.63012 R19 2.25697 0.00066 0.00000 0.00189 0.00265 2.25963 R20 2.79839 -0.00009 0.00000 -0.00420 -0.00393 2.79446 R21 5.55559 0.00007 0.00000 -0.00548 -0.00586 5.54972 R22 4.39331 -0.00007 0.00000 0.01578 0.01627 4.40957 R23 4.41692 -0.00009 0.00000 -0.01505 -0.01455 4.40237 R24 2.01581 0.00002 0.00000 0.00059 0.00059 2.01640 R25 2.62550 -0.00010 0.00000 0.00131 0.00104 2.62655 R26 6.80378 0.00025 0.00000 -0.02120 -0.02181 6.78198 R27 2.01643 -0.00002 0.00000 -0.00049 -0.00049 2.01594 R28 6.76064 0.00001 0.00000 0.03682 0.03614 6.79678 R29 2.03280 -0.00012 0.00000 -0.00069 -0.00059 2.03221 R30 2.04532 0.00000 0.00000 -0.00007 -0.00007 2.04526 R31 2.03518 0.00000 0.00000 -0.00015 -0.00015 2.03503 R32 2.04528 0.00002 0.00000 0.00010 0.00010 2.04537 R33 2.03303 -0.00014 0.00000 -0.00087 -0.00077 2.03226 R34 2.03482 0.00001 0.00000 0.00012 0.00012 2.03494 A1 2.06592 -0.00002 0.00000 0.00008 0.00002 2.06594 A2 2.08454 0.00003 0.00000 0.00033 0.00030 2.08484 A3 2.12085 -0.00001 0.00000 -0.00019 -0.00012 2.12073 A4 2.06518 0.00004 0.00000 0.00120 0.00113 2.06631 A5 2.12203 -0.00005 0.00000 -0.00182 -0.00175 2.12028 A6 2.08457 0.00001 0.00000 0.00024 0.00021 2.08478 A7 2.09489 0.00001 0.00000 0.00024 0.00022 2.09511 A8 2.19248 -0.00001 0.00000 -0.00026 -0.00024 2.19224 A9 1.71583 0.00000 0.00000 0.00191 0.00181 1.71764 A10 1.90751 0.00001 0.00000 0.00122 0.00131 1.90882 A11 1.51519 -0.00004 0.00000 -0.00518 -0.00516 1.51004 A12 1.85310 0.00001 0.00000 -0.00006 -0.00019 1.85291 A13 2.09735 -0.00001 0.00000 -0.00245 -0.00248 2.09487 A14 2.19089 -0.00003 0.00000 0.00000 0.00003 2.19092 A15 1.71797 0.00008 0.00000 0.00249 0.00238 1.72036 A16 1.91040 0.00004 0.00000 -0.00107 -0.00102 1.90938 A17 1.50711 -0.00004 0.00000 0.00488 0.00491 1.51203 A18 1.85014 -0.00005 0.00000 0.00058 0.00046 1.85060 A19 2.12026 0.00008 0.00000 0.00079 0.00090 2.12115 A20 2.12205 0.00000 0.00000 -0.00002 0.00012 2.12217 A21 2.12404 -0.00016 0.00000 0.00036 0.00061 2.12465 A22 1.85642 -0.00010 0.00000 -0.00065 -0.00073 1.85569 A23 2.11802 0.00005 0.00000 0.03945 0.03931 2.15733 A24 2.30266 0.00026 0.00000 0.00028 0.00012 2.30278 A25 2.12415 -0.00013 0.00000 -0.00157 -0.00133 2.12281 A26 1.85730 0.00000 0.00000 0.00010 -0.00001 1.85729 A27 2.20165 0.00001 0.00000 -0.04036 -0.04044 2.16120 A28 2.30167 0.00012 0.00000 0.00145 0.00132 2.30300 A29 1.93326 0.00004 0.00000 0.00098 0.00103 1.93429 A30 1.68461 -0.00006 0.00000 0.00740 0.00715 1.69176 A31 1.56284 0.00008 0.00000 0.00233 0.00247 1.56531 A32 1.91000 -0.00004 0.00000 -0.00007 -0.00010 1.90989 A33 0.87118 0.00001 0.00000 0.00533 0.00542 0.87660 A34 2.08369 -0.00002 0.00000 -0.00203 -0.00211 2.08158 A35 1.88262 0.00006 0.00000 -0.00149 -0.00143 1.88119 A36 2.20755 -0.00004 0.00000 -0.00108 -0.00105 2.20650 A37 1.64406 0.00001 0.00000 -0.02196 -0.02197 1.62210 A38 2.38412 0.00004 0.00000 0.02455 0.02450 2.40862 A39 1.70305 -0.00002 0.00000 -0.01118 -0.01141 1.69164 A40 1.91075 0.00004 0.00000 0.00026 0.00018 1.91092 A41 1.55822 -0.00003 0.00000 0.00195 0.00214 1.56036 A42 0.88760 -0.00003 0.00000 -0.00952 -0.00948 0.87813 A43 1.87896 -0.00001 0.00000 0.00122 0.00128 1.88024 A44 2.08204 0.00001 0.00000 0.00203 0.00195 2.08399 A45 2.20660 0.00001 0.00000 0.00077 0.00080 2.20740 A46 2.44064 0.00002 0.00000 -0.02622 -0.02624 2.41441 A47 1.59065 -0.00003 0.00000 0.02420 0.02416 1.61482 A48 1.93262 -0.00002 0.00000 0.00059 0.00009 1.93271 A49 1.92666 0.00003 0.00000 -0.00034 -0.00001 1.92665 A50 1.83142 0.00000 0.00000 -0.00069 -0.00069 1.83072 A51 1.93803 0.00002 0.00000 0.00080 0.00072 1.93875 A52 1.91870 -0.00002 0.00000 -0.00171 -0.00140 1.91730 A53 1.91357 -0.00001 0.00000 0.00126 0.00122 1.91479 A54 2.04043 0.00000 0.00000 -0.00853 -0.00860 2.03183 A55 0.74540 0.00014 0.00000 -0.00618 -0.00584 0.73955 A56 2.31886 0.00014 0.00000 -0.02948 -0.03027 2.28859 A57 1.62656 0.00002 0.00000 -0.00502 -0.00463 1.62192 A58 1.92395 0.00007 0.00000 0.00191 0.00214 1.92610 A59 1.93691 -0.00013 0.00000 -0.00437 -0.00477 1.93214 A60 1.83149 0.00010 0.00000 0.00062 0.00065 1.83214 A61 1.93677 0.00001 0.00000 0.00128 0.00123 1.93800 A62 1.91610 -0.00004 0.00000 -0.00108 -0.00112 1.91498 A63 1.91586 -0.00001 0.00000 0.00161 0.00184 1.91770 A64 2.02761 0.00004 0.00000 0.00729 0.00721 2.03482 A65 0.73742 0.00018 0.00000 0.00459 0.00488 0.74229 A66 2.25152 0.00023 0.00000 0.03028 0.02971 2.28122 A67 1.62090 0.00006 0.00000 0.00236 0.00269 1.62359 D1 0.00212 -0.00002 0.00000 -0.00427 -0.00428 -0.00215 D2 2.98102 -0.00004 0.00000 -0.00694 -0.00712 2.97390 D3 -2.97352 -0.00001 0.00000 -0.00582 -0.00565 -2.97917 D4 0.00538 -0.00004 0.00000 -0.00848 -0.00849 -0.00312 D5 2.78673 0.00004 0.00000 -0.00113 -0.00109 2.78564 D6 0.13254 0.00001 0.00000 -0.00456 -0.00480 0.12774 D7 -1.90611 -0.00001 0.00000 -0.00602 -0.00601 -1.91212 D8 -0.52255 0.00003 0.00000 0.00041 0.00027 -0.52227 D9 3.10645 0.00000 0.00000 -0.00302 -0.00344 3.10301 D10 1.06780 -0.00002 0.00000 -0.00448 -0.00465 1.06315 D11 0.52296 0.00002 0.00000 0.00387 0.00400 0.52697 D12 -3.09532 0.00003 0.00000 -0.00584 -0.00544 -3.10076 D13 -1.05959 0.00002 0.00000 -0.00290 -0.00273 -1.06232 D14 -2.78310 -0.00001 0.00000 0.00126 0.00121 -2.78188 D15 -0.11819 0.00000 0.00000 -0.00846 -0.00824 -0.12642 D16 1.91754 -0.00001 0.00000 -0.00551 -0.00552 1.91202 D17 -0.17465 0.00003 0.00000 0.01257 0.01269 -0.16195 D18 -2.87219 0.00001 0.00000 0.00963 0.00952 -2.86268 D19 1.79996 0.00004 0.00000 0.01499 0.01487 1.81484 D20 1.01720 -0.00001 0.00000 0.02114 0.02120 1.03840 D21 -0.93433 0.00000 0.00000 0.02457 0.02467 -0.90966 D22 3.10231 -0.00001 0.00000 0.02280 0.02280 3.12511 D23 1.49567 0.00000 0.00000 -0.00722 -0.00725 1.48842 D24 3.10974 -0.00001 0.00000 0.02071 0.02075 3.13049 D25 1.15820 0.00001 0.00000 0.02414 0.02422 1.18243 D26 -1.08834 -0.00001 0.00000 0.02237 0.02235 -1.06599 D27 -2.69498 0.00001 0.00000 -0.00765 -0.00770 -2.70268 D28 -1.26805 -0.00001 0.00000 0.02049 0.02063 -1.24742 D29 3.06360 0.00000 0.00000 0.02392 0.02410 3.08770 D30 0.81706 -0.00001 0.00000 0.02215 0.02222 0.83928 D31 -0.78958 0.00001 0.00000 -0.00787 -0.00782 -0.79741 D32 0.15779 -0.00003 0.00000 0.00575 0.00567 0.16345 D33 2.86515 -0.00003 0.00000 -0.00345 -0.00333 2.86182 D34 -1.81612 -0.00008 0.00000 0.00181 0.00195 -1.81416 D35 -1.05972 -0.00001 0.00000 0.02317 0.02314 -1.03659 D36 3.13713 0.00000 0.00000 0.02451 0.02452 -3.12154 D37 0.88770 0.00002 0.00000 0.02468 0.02459 0.91229 D38 -1.47271 -0.00006 0.00000 -0.00674 -0.00669 -1.47940 D39 3.12950 0.00000 0.00000 0.02496 0.02493 -3.12875 D40 1.04316 0.00002 0.00000 0.02630 0.02632 1.06948 D41 -1.20626 0.00004 0.00000 0.02646 0.02639 -1.17987 D42 2.71651 -0.00004 0.00000 -0.00495 -0.00489 2.71162 D43 1.22351 -0.00002 0.00000 0.02469 0.02459 1.24810 D44 -0.86283 -0.00001 0.00000 0.02603 0.02597 -0.83686 D45 -3.11225 0.00001 0.00000 0.02619 0.02604 -3.08621 D46 0.81052 -0.00007 0.00000 -0.00522 -0.00524 0.80528 D47 -1.14354 0.00009 0.00000 0.01346 0.01328 -1.13026 D48 1.00937 0.00007 0.00000 0.01339 0.01304 1.02241 D49 3.07764 0.00005 0.00000 0.01342 0.01316 3.09079 D50 -1.06020 -0.00003 0.00000 0.01232 0.01279 -1.04741 D51 1.09324 0.00000 0.00000 0.01350 0.01376 1.10700 D52 -3.12961 0.00000 0.00000 0.01443 0.01480 -3.11481 D53 -2.98173 0.00000 0.00000 -0.00353 -0.00370 -2.98543 D54 0.17036 -0.00002 0.00000 -0.00310 -0.00314 0.16722 D55 2.26378 0.00002 0.00000 -0.00076 -0.00079 2.26299 D56 1.86423 -0.00002 0.00000 0.00981 0.00971 1.87394 D57 -2.79295 0.00004 0.00000 0.01642 0.01633 -2.77662 D58 -0.10581 0.00003 0.00000 0.00732 0.00735 -0.09846 D59 -1.26536 -0.00004 0.00000 0.01029 0.01035 -1.25501 D60 0.36065 0.00002 0.00000 0.01691 0.01697 0.37761 D61 3.04779 0.00001 0.00000 0.00781 0.00798 3.05578 D62 -2.15580 0.00010 0.00000 0.03946 0.03935 -2.11645 D63 2.98637 0.00000 0.00000 -0.00068 -0.00051 2.98586 D64 -0.16612 -0.00001 0.00000 -0.00213 -0.00210 -0.16822 D65 -2.26777 -0.00001 0.00000 -0.00002 0.00004 -2.26773 D66 -1.88294 -0.00002 0.00000 0.01045 0.01060 -1.87234 D67 0.09431 0.00001 0.00000 0.00657 0.00656 0.10087 D68 2.76932 0.00003 0.00000 0.01422 0.01432 2.78365 D69 1.24620 -0.00002 0.00000 0.00877 0.00876 1.25496 D70 -3.05973 0.00001 0.00000 0.00488 0.00472 -3.05502 D71 -0.38471 0.00003 0.00000 0.01253 0.01248 -0.37224 D72 2.04535 -0.00001 0.00000 0.04347 0.04360 2.08895 D73 0.02681 0.00002 0.00000 -0.02833 -0.02834 -0.00154 D74 -1.80636 0.00003 0.00000 -0.01623 -0.01596 -1.82232 D75 1.84456 0.00002 0.00000 -0.02503 -0.02484 1.81972 D76 -0.87637 0.00003 0.00000 -0.02587 -0.02554 -0.90191 D77 1.84025 -0.00003 0.00000 -0.02058 -0.02087 1.81938 D78 0.00708 -0.00002 0.00000 -0.00847 -0.00848 -0.00140 D79 -2.62518 -0.00004 0.00000 -0.01728 -0.01736 -2.64254 D80 0.93707 -0.00002 0.00000 -0.01811 -0.01806 0.91901 D81 -1.79712 -0.00004 0.00000 -0.03084 -0.03104 -1.82815 D82 2.65290 -0.00002 0.00000 -0.01873 -0.01866 2.63425 D83 0.02064 -0.00004 0.00000 -0.02754 -0.02753 -0.00689 D84 -2.70029 -0.00002 0.00000 -0.02837 -0.02824 -2.72853 D85 0.92798 -0.00003 0.00000 -0.02988 -0.03020 0.89779 D86 -0.90519 -0.00001 0.00000 -0.01777 -0.01781 -0.92300 D87 2.74574 -0.00003 0.00000 -0.02658 -0.02669 2.71905 D88 0.02481 -0.00001 0.00000 -0.02741 -0.02739 -0.00259 D89 3.05010 -0.00012 0.00000 -0.04869 -0.04845 3.00165 D90 -0.58224 -0.00004 0.00000 0.01140 0.01118 -0.57106 D91 -1.73455 -0.00001 0.00000 -0.02627 -0.02609 -1.76065 D92 0.91629 0.00007 0.00000 0.03382 0.03354 0.94983 D93 1.73927 -0.00001 0.00000 -0.02730 -0.02695 1.71232 D94 -1.89307 0.00007 0.00000 0.03279 0.03268 -1.86039 D95 -2.94453 0.00001 0.00000 -0.04539 -0.04574 -2.99027 D96 0.53339 0.00000 0.00000 0.01754 0.01784 0.55123 D97 -1.67620 0.00001 0.00000 -0.02707 -0.02750 -1.70370 D98 1.80172 0.00000 0.00000 0.03586 0.03609 1.83780 D99 1.80025 0.00002 0.00000 -0.02774 -0.02799 1.77226 D100 -1.00502 0.00001 0.00000 0.03518 0.03560 -0.96942 D101 0.10656 0.00002 0.00000 -0.03431 -0.03460 0.07195 D102 -0.23686 -0.00007 0.00000 -0.05947 -0.05842 -0.29527 D103 0.07347 0.00001 0.00000 -0.01267 -0.01294 0.06054 D104 -2.04031 -0.00001 0.00000 -0.03485 -0.03516 -2.07546 D105 -2.38372 -0.00010 0.00000 -0.06000 -0.05897 -2.44269 D106 -2.07339 -0.00002 0.00000 -0.01320 -0.01349 -2.08688 D107 2.12222 0.00000 0.00000 -0.03582 -0.03622 2.08600 D108 1.77881 -0.00010 0.00000 -0.06097 -0.06004 1.71877 D109 2.08914 -0.00001 0.00000 -0.01417 -0.01455 2.07459 D110 -0.01172 -0.00002 0.00000 -0.03064 -0.03035 -0.04207 D111 0.38743 0.00011 0.00000 -0.04817 -0.04904 0.33839 D112 -0.03258 0.00000 0.00000 -0.01116 -0.01087 -0.04345 D113 2.13381 -0.00001 0.00000 -0.03038 -0.03010 2.10371 D114 2.53296 0.00012 0.00000 -0.04791 -0.04879 2.48417 D115 2.11296 0.00001 0.00000 -0.01090 -0.01062 2.10233 D116 -2.02828 -0.00006 0.00000 -0.02982 -0.02945 -2.05773 D117 -1.62912 0.00006 0.00000 -0.04735 -0.04815 -1.67728 D118 -2.04913 -0.00004 0.00000 -0.01034 -0.00998 -2.05911 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.094366 0.001800 NO RMS Displacement 0.016859 0.001200 NO Predicted change in Energy=-1.803688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695050 -0.693574 0.230258 2 1 0 -1.211243 -1.529437 -0.195980 3 6 0 0.683675 -0.705538 0.230004 4 1 0 1.185456 -1.550962 -0.194517 5 6 0 -1.409076 0.439073 0.584928 6 1 0 -0.998957 1.131749 1.287793 7 6 0 1.416838 0.415912 0.580978 8 1 0 1.020283 1.115316 1.285093 9 8 0 2.778513 0.510026 0.566213 10 8 0 -2.768077 0.557106 0.573766 11 6 0 1.154248 0.945790 -2.110878 12 6 0 -1.137819 0.970093 -2.108709 13 8 0 0.001417 0.405214 -2.674535 14 8 0 -2.227747 0.764380 -2.555405 15 8 0 2.239502 0.718367 -2.558617 16 6 0 0.711626 1.753173 -0.952525 17 1 0 1.353143 2.516876 -0.573350 18 6 0 -0.678216 1.766758 -0.950764 19 1 0 -1.304380 2.539524 -0.565032 20 6 0 -3.615322 -0.465186 -0.012729 21 1 0 -3.388473 -0.595387 -1.055833 22 1 0 -3.510930 -1.397100 0.527660 23 1 0 -4.618803 -0.090816 0.099359 24 6 0 3.605216 -0.528524 -0.022558 25 1 0 3.502723 -1.451642 0.533196 26 1 0 3.355125 -0.671828 -1.058637 27 1 0 4.614432 -0.162860 0.063273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070887 0.000000 3 C 1.378778 2.109736 0.000000 4 H 2.109941 2.396796 1.070861 0.000000 5 C 1.385104 2.126966 2.411579 3.361454 0.000000 6 H 2.131325 3.054269 2.706620 3.763754 1.068652 7 C 2.411231 3.360782 1.385049 2.126858 2.826012 8 H 2.706867 3.764041 2.131203 3.053779 2.617121 9 O 3.691499 4.545162 2.445195 2.713709 4.188232 10 O 2.445330 2.714756 3.691482 4.545837 1.364163 11 C 3.404165 3.922898 2.903111 3.147568 3.754300 12 C 2.904238 3.148265 3.405167 3.926506 2.758848 13 O 3.182801 3.369963 3.183645 3.373286 3.551723 14 O 3.497815 3.444091 4.289003 4.752321 3.261555 15 O 4.287540 4.747875 3.496357 3.442359 4.824107 16 C 3.060112 3.878829 2.728447 3.422923 2.930529 17 H 3.892027 4.805323 3.387849 4.088880 3.645371 18 C 2.729163 3.423261 3.059610 3.879749 2.157605 19 H 3.384774 4.086725 3.887786 4.802983 2.396928 20 C 2.939250 2.635490 4.312548 4.925386 2.458130 21 H 2.986335 2.520343 4.271756 4.751401 2.771320 22 H 2.917632 2.414483 4.261640 4.754078 2.791524 23 H 3.971937 3.710568 5.339590 5.992312 3.289210 24 C 4.310853 4.922416 2.937775 2.632526 5.142802 25 H 4.276417 4.770663 2.931830 2.430876 5.263388 26 H 4.250370 4.725610 2.966206 2.495405 5.160719 27 H 5.338553 5.989427 3.971542 3.708256 6.075944 6 7 8 9 10 6 H 0.000000 7 C 2.616883 0.000000 8 H 2.019309 1.068738 0.000000 9 O 3.895702 1.365003 1.993623 0.000000 10 O 1.992445 4.187302 3.894773 5.546795 0.000000 11 C 4.027635 2.756051 3.402838 3.161479 4.768965 12 C 3.403181 3.750707 4.024473 4.764926 3.166065 13 O 4.150740 3.549915 4.149817 4.269156 4.271373 14 O 4.051550 4.820927 5.042052 5.905238 3.182237 15 O 5.045133 3.259649 4.051934 3.177814 5.908780 16 C 2.886397 2.153422 2.347140 2.850264 3.983525 17 H 3.303756 2.398037 2.351377 2.712513 4.705426 18 C 2.348883 2.925794 2.882418 3.978639 2.855691 19 H 2.346929 3.637045 3.294752 4.697722 2.714637 20 C 3.329704 5.143098 5.066672 6.493639 1.451510 21 H 3.766347 5.176185 5.276700 6.471838 2.090149 22 H 3.644571 5.250977 5.236205 6.572345 2.091143 23 H 4.001290 6.075993 5.887275 7.436346 2.017436 24 C 5.066748 2.458701 3.330772 1.452128 6.492539 25 H 5.244849 2.800170 3.649264 2.091342 6.584804 26 H 5.264661 2.761968 3.760111 2.090311 6.455123 27 H 5.889448 3.290532 4.005556 2.018991 7.435078 11 12 13 14 15 11 C 0.000000 12 C 2.292197 0.000000 13 O 1.392462 1.391799 0.000000 14 O 3.415905 1.195743 2.261054 0.000000 15 O 1.195813 3.416443 2.262858 4.467488 0.000000 16 C 1.479718 2.317417 2.299284 3.490967 2.446377 17 H 2.207229 3.309796 3.271277 4.452254 2.821622 18 C 2.319003 1.478765 2.299367 2.445544 3.492476 19 H 3.312776 2.207667 3.272673 2.822292 4.455345 20 C 5.398323 3.548406 4.574233 3.146808 6.493174 21 H 4.911686 2.936787 3.887512 2.333445 5.971467 22 H 5.849351 4.264470 5.083205 3.977920 6.860596 23 H 6.267999 4.256564 5.411743 3.673728 7.399727 24 C 3.541459 5.393909 4.570800 6.489251 3.138711 25 H 4.272487 5.863368 5.098686 6.876663 3.982960 26 H 2.927073 4.897458 3.875371 5.955793 2.329634 27 H 4.234255 6.252157 5.394275 7.384624 3.645704 16 17 18 19 20 16 C 0.000000 17 H 1.067033 0.000000 18 C 1.389909 2.198076 0.000000 19 H 2.198359 2.657633 1.066789 0.000000 20 C 4.952456 5.821739 3.806322 3.830637 0.000000 21 H 4.726226 5.692266 3.596702 3.796313 1.075397 22 H 5.472217 6.339609 4.496667 4.643259 1.082304 23 H 5.737615 6.551086 4.481246 4.283164 1.076889 24 C 3.800506 3.827488 4.947492 5.814752 7.220823 25 H 4.502047 4.646963 5.480920 6.343796 7.206781 26 H 3.588868 3.796217 4.714464 5.680442 7.051508 27 H 4.464854 4.268756 5.723968 6.536818 8.235656 21 22 23 24 25 21 H 0.000000 22 H 1.779098 0.000000 23 H 1.761468 1.765560 0.000000 24 C 7.069923 7.190042 8.236561 0.000000 25 H 7.123677 7.013868 8.246165 1.082365 0.000000 26 H 6.744032 7.084142 8.078493 1.075426 1.778715 27 H 8.092340 8.231678 9.233586 1.076844 1.765696 26 27 26 H 0.000000 27 H 1.761699 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.690531 1.265734 -0.736289 2 1 0 1.198619 1.145286 -1.671242 3 6 0 -0.688245 1.267729 -0.735434 4 1 0 -1.198170 1.150793 -1.669803 5 6 0 1.415091 1.220782 0.443333 6 1 0 1.012300 1.649998 1.335269 7 6 0 -1.410921 1.221184 0.445216 8 1 0 -1.007008 1.650362 1.336766 9 8 0 -2.771741 1.173944 0.540978 10 8 0 2.775053 1.172422 0.538740 11 6 0 -1.148417 -1.492091 0.038961 12 6 0 1.143775 -1.495243 0.042284 13 8 0 -0.001365 -1.840237 -0.669571 14 8 0 2.231071 -1.845630 -0.311011 15 8 0 -2.236409 -1.838984 -0.315870 16 6 0 -0.696693 -0.671167 1.184209 17 1 0 -1.330817 -0.571007 2.036509 18 6 0 0.693215 -0.672272 1.185289 19 1 0 1.326813 -0.567340 2.037099 20 6 0 3.612264 0.963977 -0.628527 21 1 0 3.382449 0.024715 -1.099112 22 1 0 3.500646 1.785557 -1.324177 23 1 0 4.619186 0.945266 -0.247151 24 6 0 -3.608559 0.966649 -0.627543 25 1 0 -3.513195 1.800020 -1.311584 26 1 0 -3.361554 0.039016 -1.112339 27 1 0 -4.614374 0.923527 -0.245353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0343460 0.4934480 0.3873553 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.9674621664 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630716501 A.U. after 12 cycles Convg = 0.7915D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115077 -0.000053728 0.000029735 2 1 -0.000040507 -0.000041092 0.000055531 3 6 -0.000315078 -0.000027381 -0.000094155 4 1 -0.000007078 -0.000033617 -0.000017029 5 6 0.000618349 0.000296189 -0.000161691 6 1 0.000024275 -0.000086260 0.000140319 7 6 0.000057668 0.000434197 -0.000055829 8 1 0.000093221 -0.000051700 0.000104214 9 8 0.000471417 -0.000358767 -0.000071879 10 8 -0.000329359 -0.000130168 -0.000071557 11 6 0.001235110 0.000116490 -0.000637096 12 6 -0.002021219 -0.000310679 -0.000559502 13 8 0.000679110 -0.000209365 -0.000203286 14 8 0.001496801 0.000328799 0.000624698 15 8 -0.002064985 0.000284763 0.000677660 16 6 0.000569185 -0.000358944 0.000341784 17 1 -0.000054373 -0.000095989 0.000097389 18 6 -0.000215282 -0.000432108 0.000102109 19 1 0.000029670 0.000202604 -0.000237732 20 6 -0.000048211 0.000268129 -0.000039833 21 1 0.000077981 -0.000094649 -0.000077174 22 1 0.000025243 0.000021396 -0.000007954 23 1 -0.000023153 -0.000041797 0.000016386 24 6 -0.000523554 0.000303659 0.000073654 25 1 -0.000097424 0.000079778 0.000019632 26 1 0.000291922 -0.000089447 -0.000068965 27 1 -0.000044807 0.000079686 0.000020572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064985 RMS 0.000463741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001712647 RMS 0.000183394 Search for a saddle point. Step number 79 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 64 68 75 76 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06276 0.00019 0.00080 0.00095 0.00241 Eigenvalues --- 0.00275 0.00626 0.00934 0.01351 0.01398 Eigenvalues --- 0.01732 0.01782 0.01951 0.02061 0.02136 Eigenvalues --- 0.02500 0.02877 0.02919 0.03260 0.03764 Eigenvalues --- 0.03820 0.04220 0.04367 0.04721 0.04749 Eigenvalues --- 0.04849 0.05146 0.05247 0.05417 0.05608 Eigenvalues --- 0.06043 0.06086 0.07267 0.08510 0.08720 Eigenvalues --- 0.09545 0.10784 0.11001 0.11322 0.11892 Eigenvalues --- 0.12258 0.12706 0.14447 0.14622 0.14812 Eigenvalues --- 0.15482 0.16298 0.16712 0.17885 0.18190 Eigenvalues --- 0.21119 0.24278 0.27759 0.31835 0.33335 Eigenvalues --- 0.34346 0.34882 0.36542 0.36635 0.39074 Eigenvalues --- 0.40042 0.40069 0.40183 0.40385 0.40578 Eigenvalues --- 0.40670 0.40783 0.40963 0.41192 0.41664 Eigenvalues --- 0.45407 0.50592 0.54550 0.70863 0.80801 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D11 1 -0.53354 -0.52377 0.16220 -0.15682 0.14827 D33 D18 D82 D8 D79 1 -0.14597 0.14402 -0.13642 -0.13398 0.11450 RFO step: Lambda0=5.263190481D-06 Lambda=-2.68321654D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391688 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003651 RMS(Int)= 0.00001763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02368 0.00003 0.00000 0.00005 0.00005 2.02373 R2 2.60551 -0.00017 0.00000 0.00080 0.00081 2.60632 R3 2.61747 -0.00005 0.00000 -0.00096 -0.00095 2.61652 R4 2.02363 0.00003 0.00000 0.00009 0.00009 2.02373 R5 2.61736 0.00021 0.00000 -0.00083 -0.00083 2.61653 R6 2.01946 0.00005 0.00000 0.00008 0.00008 2.01954 R7 2.57789 0.00035 0.00000 0.00138 0.00138 2.57927 R8 4.07728 -0.00016 0.00000 -0.00016 -0.00015 4.07713 R9 2.01962 0.00000 0.00000 -0.00011 -0.00011 2.01951 R10 2.57948 0.00003 0.00000 -0.00031 -0.00030 2.57918 R11 4.06938 -0.00007 0.00000 0.00908 0.00909 4.07847 R12 2.74412 -0.00047 0.00000 -0.00183 -0.00180 2.74233 R13 2.74296 0.00000 0.00000 -0.00033 -0.00033 2.74263 R14 2.63137 -0.00016 0.00000 -0.00046 -0.00046 2.63091 R15 2.25976 -0.00171 0.00000 -0.00185 -0.00179 2.25797 R16 2.79626 -0.00012 0.00000 -0.00098 -0.00095 2.79531 R17 5.53137 -0.00015 0.00000 0.00731 0.00729 5.53866 R18 2.63012 0.00040 0.00000 0.00166 0.00166 2.63178 R19 2.25963 -0.00141 0.00000 -0.00180 -0.00179 2.25783 R20 2.79446 0.00014 0.00000 0.00133 0.00134 2.79580 R21 5.54972 -0.00027 0.00000 -0.00582 -0.00582 5.54390 R22 4.40957 0.00014 0.00000 -0.00297 -0.00297 4.40660 R23 4.40237 0.00034 0.00000 0.00235 0.00237 4.40474 R24 2.01640 -0.00007 0.00000 -0.00032 -0.00032 2.01608 R25 2.62655 0.00007 0.00000 -0.00085 -0.00086 2.62568 R26 6.78198 -0.00036 0.00000 0.00473 0.00467 6.78664 R27 2.01594 0.00004 0.00000 0.00023 0.00023 2.01617 R28 6.79678 -0.00008 0.00000 -0.00458 -0.00458 6.79220 R29 2.03221 0.00003 0.00000 0.00020 0.00020 2.03240 R30 2.04526 -0.00002 0.00000 0.00008 0.00008 2.04534 R31 2.03503 0.00001 0.00000 0.00002 0.00002 2.03504 R32 2.04537 -0.00005 0.00000 -0.00003 -0.00003 2.04534 R33 2.03226 -0.00002 0.00000 0.00007 0.00006 2.03233 R34 2.03494 -0.00001 0.00000 0.00008 0.00008 2.03502 A1 2.06594 0.00003 0.00000 -0.00019 -0.00019 2.06575 A2 2.08484 -0.00001 0.00000 -0.00012 -0.00013 2.08471 A3 2.12073 -0.00003 0.00000 0.00019 0.00020 2.12092 A4 2.06631 -0.00006 0.00000 -0.00052 -0.00052 2.06579 A5 2.12028 0.00006 0.00000 0.00061 0.00060 2.12089 A6 2.08478 0.00000 0.00000 0.00006 0.00007 2.08484 A7 2.09511 -0.00001 0.00000 0.00075 0.00075 2.09585 A8 2.19224 -0.00006 0.00000 -0.00068 -0.00068 2.19156 A9 1.71764 0.00005 0.00000 0.00014 0.00014 1.71778 A10 1.90882 0.00005 0.00000 -0.00002 -0.00002 1.90880 A11 1.51004 0.00008 0.00000 0.00119 0.00120 1.51123 A12 1.85291 -0.00007 0.00000 -0.00112 -0.00112 1.85180 A13 2.09487 0.00000 0.00000 0.00100 0.00100 2.09586 A14 2.19092 -0.00001 0.00000 0.00085 0.00084 2.19176 A15 1.72036 -0.00009 0.00000 -0.00295 -0.00296 1.71740 A16 1.90938 -0.00001 0.00000 -0.00045 -0.00044 1.90894 A17 1.51203 0.00010 0.00000 -0.00085 -0.00085 1.51118 A18 1.85060 0.00005 0.00000 0.00086 0.00085 1.85145 A19 2.12115 -0.00003 0.00000 0.00048 0.00048 2.12163 A20 2.12217 0.00003 0.00000 -0.00026 -0.00026 2.12191 A21 2.12465 -0.00008 0.00000 -0.00132 -0.00131 2.12335 A22 1.85569 0.00021 0.00000 0.00113 0.00112 1.85681 A23 2.15733 -0.00013 0.00000 0.00275 0.00275 2.16008 A24 2.30278 -0.00014 0.00000 0.00019 0.00018 2.30296 A25 2.12281 0.00020 0.00000 0.00061 0.00061 2.12342 A26 1.85729 -0.00014 0.00000 -0.00087 -0.00086 1.85643 A27 2.16120 0.00003 0.00000 0.00047 0.00047 2.16167 A28 2.30300 -0.00006 0.00000 0.00027 0.00026 2.30326 A29 1.93429 -0.00008 0.00000 -0.00064 -0.00064 1.93366 A30 1.69176 0.00007 0.00000 0.00099 0.00097 1.69274 A31 1.56531 -0.00007 0.00000 -0.00440 -0.00439 1.56092 A32 1.90989 0.00006 0.00000 0.00013 0.00014 1.91003 A33 0.87660 -0.00001 0.00000 0.00200 0.00198 0.87858 A34 2.08158 -0.00001 0.00000 0.00153 0.00152 2.08311 A35 1.88119 -0.00007 0.00000 -0.00028 -0.00027 1.88092 A36 2.20650 0.00005 0.00000 0.00070 0.00070 2.20720 A37 1.62210 -0.00002 0.00000 -0.00529 -0.00529 1.61681 A38 2.40862 -0.00003 0.00000 0.00397 0.00397 2.41259 A39 1.69164 0.00002 0.00000 0.00075 0.00075 1.69239 A40 1.91092 -0.00006 0.00000 -0.00025 -0.00026 1.91067 A41 1.56036 0.00008 0.00000 0.00206 0.00207 1.56243 A42 0.87813 0.00007 0.00000 0.00063 0.00063 0.87876 A43 1.88024 0.00007 0.00000 0.00057 0.00057 1.88081 A44 2.08399 -0.00007 0.00000 -0.00139 -0.00139 2.08260 A45 2.20740 -0.00003 0.00000 -0.00059 -0.00059 2.20681 A46 2.41441 -0.00001 0.00000 -0.00044 -0.00044 2.41396 A47 1.61482 0.00005 0.00000 0.00168 0.00168 1.61650 A48 1.93271 -0.00001 0.00000 0.00093 0.00092 1.93364 A49 1.92665 0.00000 0.00000 -0.00054 -0.00054 1.92610 A50 1.83072 0.00002 0.00000 0.00062 0.00062 1.83134 A51 1.93875 -0.00004 0.00000 -0.00082 -0.00082 1.93793 A52 1.91730 0.00005 0.00000 0.00013 0.00013 1.91743 A53 1.91479 -0.00001 0.00000 -0.00023 -0.00023 1.91456 A54 2.03183 0.00004 0.00000 0.00069 0.00069 2.03251 A55 0.73955 -0.00025 0.00000 0.00069 0.00069 0.74025 A56 2.28859 -0.00021 0.00000 -0.00096 -0.00097 2.28762 A57 1.62192 0.00001 0.00000 0.00013 0.00013 1.62206 A58 1.92610 -0.00002 0.00000 -0.00021 -0.00016 1.92593 A59 1.93214 0.00011 0.00000 0.00159 0.00151 1.93364 A60 1.83214 -0.00016 0.00000 -0.00080 -0.00079 1.83135 A61 1.93800 -0.00002 0.00000 -0.00006 -0.00005 1.93795 A62 1.91498 0.00004 0.00000 -0.00021 -0.00022 1.91476 A63 1.91770 0.00004 0.00000 -0.00036 -0.00033 1.91737 A64 2.03482 -0.00003 0.00000 -0.00050 -0.00053 2.03429 A65 0.74229 -0.00034 0.00000 -0.00130 -0.00127 0.74102 A66 2.28122 -0.00028 0.00000 0.00619 0.00607 2.28730 A67 1.62359 -0.00004 0.00000 -0.00013 -0.00011 1.62348 D1 -0.00215 0.00002 0.00000 0.00181 0.00182 -0.00033 D2 2.97390 0.00003 0.00000 0.00284 0.00284 2.97674 D3 -2.97917 0.00005 0.00000 0.00264 0.00265 -2.97651 D4 -0.00312 0.00006 0.00000 0.00367 0.00368 0.00057 D5 2.78564 -0.00007 0.00000 -0.00051 -0.00051 2.78513 D6 0.12774 -0.00004 0.00000 -0.00065 -0.00065 0.12709 D7 -1.91212 0.00004 0.00000 0.00108 0.00108 -1.91104 D8 -0.52227 -0.00010 0.00000 -0.00136 -0.00136 -0.52363 D9 3.10301 -0.00006 0.00000 -0.00150 -0.00150 3.10151 D10 1.06315 0.00002 0.00000 0.00023 0.00023 1.06338 D11 0.52697 0.00006 0.00000 -0.00427 -0.00426 0.52270 D12 -3.10076 0.00002 0.00000 -0.00073 -0.00071 -3.10147 D13 -1.06232 0.00000 0.00000 -0.00172 -0.00172 -1.06404 D14 -2.78188 0.00006 0.00000 -0.00328 -0.00328 -2.78516 D15 -0.12642 0.00002 0.00000 0.00026 0.00027 -0.12615 D16 1.91202 0.00000 0.00000 -0.00073 -0.00074 1.91128 D17 -0.16195 -0.00001 0.00000 -0.00044 -0.00044 -0.16240 D18 -2.86268 0.00004 0.00000 -0.00077 -0.00077 -2.86345 D19 1.81484 -0.00004 0.00000 -0.00168 -0.00168 1.81315 D20 1.03840 0.00002 0.00000 -0.00054 -0.00055 1.03786 D21 -0.90966 -0.00005 0.00000 -0.00142 -0.00142 -0.91108 D22 3.12511 -0.00003 0.00000 -0.00162 -0.00163 3.12349 D23 1.48842 -0.00003 0.00000 -0.00205 -0.00205 1.48637 D24 3.13049 0.00003 0.00000 0.00037 0.00037 3.13086 D25 1.18243 -0.00005 0.00000 -0.00050 -0.00050 1.18192 D26 -1.06599 -0.00003 0.00000 -0.00071 -0.00071 -1.06669 D27 -2.70268 -0.00003 0.00000 -0.00113 -0.00113 -2.70381 D28 -1.24742 0.00010 0.00000 0.00066 0.00065 -1.24677 D29 3.08770 0.00003 0.00000 -0.00022 -0.00022 3.08748 D30 0.83928 0.00004 0.00000 -0.00042 -0.00042 0.83886 D31 -0.79741 0.00005 0.00000 -0.00085 -0.00085 -0.79825 D32 0.16345 -0.00001 0.00000 0.00015 0.00016 0.16361 D33 2.86182 -0.00004 0.00000 0.00368 0.00369 2.86552 D34 -1.81416 0.00008 0.00000 0.00291 0.00294 -1.81123 D35 -1.03659 -0.00002 0.00000 -0.00086 -0.00086 -1.03745 D36 -3.12154 -0.00001 0.00000 -0.00187 -0.00187 -3.12341 D37 0.91229 -0.00006 0.00000 -0.00070 -0.00071 0.91158 D38 -1.47940 0.00003 0.00000 -0.00522 -0.00522 -1.48462 D39 -3.12875 -0.00004 0.00000 -0.00170 -0.00170 -3.13046 D40 1.06948 -0.00002 0.00000 -0.00271 -0.00270 1.06678 D41 -1.17987 -0.00007 0.00000 -0.00154 -0.00155 -1.18142 D42 2.71162 0.00002 0.00000 -0.00606 -0.00606 2.70556 D43 1.24810 -0.00006 0.00000 -0.00102 -0.00104 1.24706 D44 -0.83686 -0.00004 0.00000 -0.00203 -0.00204 -0.83890 D45 -3.08621 -0.00009 0.00000 -0.00087 -0.00088 -3.08709 D46 0.80528 -0.00001 0.00000 -0.00538 -0.00539 0.79989 D47 -1.13026 -0.00010 0.00000 0.01358 0.01357 -1.11670 D48 1.02241 -0.00006 0.00000 0.01446 0.01443 1.03683 D49 3.09079 -0.00005 0.00000 0.01438 0.01435 3.10514 D50 -1.04741 0.00008 0.00000 0.00420 0.00420 -1.04321 D51 1.10700 0.00002 0.00000 0.00341 0.00341 1.11041 D52 -3.11481 0.00002 0.00000 0.00322 0.00322 -3.11159 D53 -2.98543 -0.00004 0.00000 0.00058 0.00058 -2.98486 D54 0.16722 0.00006 0.00000 0.00092 0.00092 0.16814 D55 2.26299 0.00007 0.00000 0.00308 0.00306 2.26605 D56 1.87394 0.00000 0.00000 -0.00102 -0.00102 1.87292 D57 -2.77662 -0.00004 0.00000 -0.00530 -0.00531 -2.78193 D58 -0.09846 -0.00008 0.00000 -0.00148 -0.00148 -0.09994 D59 -1.25501 0.00011 0.00000 -0.00061 -0.00061 -1.25562 D60 0.37761 0.00007 0.00000 -0.00490 -0.00490 0.37271 D61 3.05578 0.00003 0.00000 -0.00108 -0.00108 3.05470 D62 -2.11645 -0.00024 0.00000 0.01739 0.01737 -2.09908 D63 2.98586 -0.00002 0.00000 -0.00088 -0.00088 2.98498 D64 -0.16822 0.00000 0.00000 0.00008 0.00007 -0.16814 D65 -2.26773 0.00004 0.00000 0.00059 0.00059 -2.26714 D66 -1.87234 0.00001 0.00000 -0.00106 -0.00106 -1.87340 D67 0.10087 -0.00003 0.00000 -0.00088 -0.00088 0.09998 D68 2.78365 -0.00008 0.00000 -0.00367 -0.00367 2.77998 D69 1.25496 0.00003 0.00000 0.00004 0.00004 1.25500 D70 -3.05502 -0.00001 0.00000 0.00021 0.00021 -3.05480 D71 -0.37224 -0.00006 0.00000 -0.00257 -0.00257 -0.37481 D72 2.08895 0.00004 0.00000 0.00453 0.00452 2.09348 D73 -0.00154 0.00000 0.00000 0.00130 0.00131 -0.00023 D74 -1.82232 -0.00003 0.00000 0.00029 0.00031 -1.82201 D75 1.81972 0.00004 0.00000 0.00357 0.00358 1.82330 D76 -0.90191 -0.00004 0.00000 0.00040 0.00042 -0.90149 D77 1.81938 0.00007 0.00000 0.00236 0.00236 1.82174 D78 -0.00140 0.00004 0.00000 0.00135 0.00135 -0.00005 D79 -2.64254 0.00012 0.00000 0.00463 0.00463 -2.63792 D80 0.91901 0.00003 0.00000 0.00147 0.00147 0.92047 D81 -1.82815 0.00001 0.00000 0.00678 0.00678 -1.82138 D82 2.63425 -0.00002 0.00000 0.00578 0.00578 2.64002 D83 -0.00689 0.00005 0.00000 0.00905 0.00905 0.00216 D84 -2.72853 -0.00003 0.00000 0.00589 0.00589 -2.72264 D85 0.89779 0.00006 0.00000 0.00285 0.00284 0.90062 D86 -0.92300 0.00003 0.00000 0.00184 0.00183 -0.92117 D87 2.71905 0.00010 0.00000 0.00512 0.00510 2.72415 D88 -0.00259 0.00002 0.00000 0.00196 0.00194 -0.00064 D89 3.00165 -0.00007 0.00000 -0.00702 -0.00701 2.99464 D90 -0.57106 0.00001 0.00000 0.01288 0.01285 -0.55821 D91 -1.76065 -0.00015 0.00000 -0.00815 -0.00814 -1.76879 D92 0.94983 -0.00007 0.00000 0.01175 0.01172 0.96155 D93 1.71232 -0.00020 0.00000 -0.00535 -0.00534 1.70698 D94 -1.86039 -0.00012 0.00000 0.01454 0.01453 -1.84587 D95 -2.99027 0.00009 0.00000 -0.00179 -0.00179 -2.99206 D96 0.55123 0.00010 0.00000 0.00303 0.00303 0.55426 D97 -1.70370 0.00007 0.00000 -0.00085 -0.00086 -1.70456 D98 1.83780 0.00009 0.00000 0.00396 0.00396 1.84176 D99 1.77226 0.00002 0.00000 -0.00314 -0.00314 1.76912 D100 -0.96942 0.00003 0.00000 0.00168 0.00168 -0.96774 D101 0.07195 -0.00011 0.00000 -0.00500 -0.00501 0.06694 D102 -0.29527 0.00011 0.00000 -0.00706 -0.00706 -0.30233 D103 0.06054 -0.00004 0.00000 -0.00285 -0.00285 0.05768 D104 -2.07546 -0.00007 0.00000 -0.00438 -0.00439 -2.07985 D105 -2.44269 0.00015 0.00000 -0.00644 -0.00643 -2.44913 D106 -2.08688 -0.00001 0.00000 -0.00223 -0.00223 -2.08911 D107 2.08600 -0.00007 0.00000 -0.00364 -0.00364 2.08236 D108 1.71877 0.00015 0.00000 -0.00569 -0.00569 1.71308 D109 2.07459 0.00000 0.00000 -0.00149 -0.00149 2.07310 D110 -0.04207 0.00002 0.00000 -0.01822 -0.01820 -0.06027 D111 0.33839 -0.00034 0.00000 -0.02590 -0.02598 0.31241 D112 -0.04345 -0.00002 0.00000 -0.01010 -0.01011 -0.05355 D113 2.10371 0.00006 0.00000 -0.01741 -0.01739 2.08633 D114 2.48417 -0.00030 0.00000 -0.02509 -0.02517 2.45900 D115 2.10233 0.00002 0.00000 -0.00929 -0.00929 2.09304 D116 -2.05773 0.00013 0.00000 -0.01796 -0.01792 -2.07565 D117 -1.67728 -0.00023 0.00000 -0.02565 -0.02571 -1.70298 D118 -2.05911 0.00009 0.00000 -0.00984 -0.00983 -2.06894 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.026279 0.001800 NO RMS Displacement 0.003921 0.001200 NO Predicted change in Energy=-1.086169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695110 -0.692724 0.232305 2 1 0 -1.211912 -1.528681 -0.193070 3 6 0 0.684037 -0.705176 0.230497 4 1 0 1.184574 -1.550445 -0.195923 5 6 0 -1.408309 0.440065 0.586218 6 1 0 -0.998495 1.133389 1.288686 7 6 0 1.418461 0.414374 0.583157 8 1 0 1.022693 1.114998 1.286415 9 8 0 2.780001 0.508085 0.567990 10 8 0 -2.768045 0.558018 0.574494 11 6 0 1.152431 0.947234 -2.112765 12 6 0 -1.139692 0.967643 -2.109629 13 8 0 0.000951 0.404041 -2.676060 14 8 0 -2.228820 0.761195 -2.555398 15 8 0 2.236614 0.721640 -2.561492 16 6 0 0.709936 1.753325 -0.954105 17 1 0 1.351393 2.515103 -0.571456 18 6 0 -0.679460 1.765762 -0.952032 19 1 0 -1.305722 2.539969 -0.569021 20 6 0 -3.614538 -0.464470 -0.012316 21 1 0 -3.384915 -0.598312 -1.054460 22 1 0 -3.512315 -1.395163 0.530669 23 1 0 -4.618208 -0.089458 0.095947 24 6 0 3.606140 -0.528355 -0.022941 25 1 0 3.493322 -1.456303 0.522643 26 1 0 3.366841 -0.660528 -1.063076 27 1 0 4.616251 -0.168722 0.077179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070913 0.000000 3 C 1.379204 2.110022 0.000000 4 H 2.110041 2.396587 1.070911 0.000000 5 C 1.384601 2.126458 2.411644 3.361088 0.000000 6 H 2.131354 3.054139 2.707582 3.764680 1.068694 7 C 2.411627 3.361080 1.384609 2.126543 2.826888 8 H 2.707370 3.764490 2.131358 3.054197 2.618317 9 O 3.692021 4.545657 2.445193 2.714129 4.188901 10 O 2.445099 2.713856 3.692000 4.545586 1.364893 11 C 3.406203 3.924985 2.905293 3.148605 3.754879 12 C 2.905018 3.148023 3.405951 3.924952 2.760088 13 O 3.185276 3.372194 3.185129 3.372248 3.553838 14 O 3.498204 3.443577 4.289078 4.749953 3.262838 15 O 4.289607 4.750337 3.498786 3.444572 4.824191 16 C 3.060209 3.878691 2.729136 3.422721 2.929881 17 H 3.889005 4.802697 3.385069 4.086262 3.641695 18 C 2.728929 3.422410 3.059908 3.878602 2.157523 19 H 3.386041 4.087059 3.889645 4.803359 2.398894 20 C 2.938538 2.633976 4.312152 4.923874 2.458430 21 H 2.983242 2.515854 4.268362 4.745933 2.770744 22 H 2.918748 2.415260 4.263281 4.755294 2.792489 23 H 3.971552 3.709144 5.339571 5.990989 3.290018 24 C 4.311951 4.923741 2.938398 2.634118 5.143307 25 H 4.267354 4.759907 2.922605 2.419818 5.256067 26 H 4.263624 4.740842 2.978718 2.511214 5.170447 27 H 5.339400 5.990828 3.971599 3.709468 6.076600 6 7 8 9 10 6 H 0.000000 7 C 2.618479 0.000000 8 H 2.021273 1.068681 0.000000 9 O 3.897106 1.364845 1.993140 0.000000 10 O 1.993095 4.188979 3.897019 5.548274 0.000000 11 C 4.028772 2.760925 3.405790 3.166746 4.768960 12 C 3.405284 3.755177 4.028740 4.769154 3.166046 13 O 4.153318 3.554144 4.153388 4.272915 4.272839 14 O 4.053296 4.824259 5.045497 5.908291 3.182494 15 O 5.045725 3.263833 4.053976 3.183478 5.908281 16 C 2.886723 2.158234 2.350577 2.855270 3.982678 17 H 3.300187 2.398060 2.349473 2.714292 4.702462 18 C 2.350000 2.929903 2.886428 3.982473 2.855016 19 H 2.350304 3.642368 3.300712 4.702603 2.715537 20 C 3.330082 5.143738 5.068071 6.494055 1.451337 21 H 3.766182 5.174916 5.276566 6.470135 2.090722 22 H 3.645197 5.252594 5.238165 6.573963 2.090640 23 H 4.002538 6.077220 5.889627 7.437297 2.017756 24 C 5.067980 2.458054 3.330048 1.451176 6.493641 25 H 5.241159 2.794305 3.646772 2.090384 6.577605 26 H 5.273052 2.767974 3.763991 2.090553 6.465548 27 H 5.889704 3.289662 4.002980 2.017617 7.436619 11 12 13 14 15 11 C 0.000000 12 C 2.292216 0.000000 13 O 1.392216 1.392680 0.000000 14 O 3.415171 1.194793 2.261415 0.000000 15 O 1.194865 3.415280 2.261014 4.465613 0.000000 16 C 1.479215 2.318115 2.299643 3.490666 2.445161 17 H 2.207585 3.311512 3.272558 4.453105 2.821413 18 C 2.317997 1.479473 2.299895 2.445497 3.490564 19 H 3.310961 2.207544 3.272491 2.821674 4.452461 20 C 5.397109 3.546059 4.574014 3.144794 6.491620 21 H 4.908791 2.933705 3.885665 2.331872 5.967831 22 H 5.851019 4.264196 5.085596 3.977567 6.862398 23 H 6.265255 4.252306 5.409639 3.669116 7.396516 24 C 3.544773 5.395850 4.572285 6.490226 3.143617 25 H 4.266396 5.853989 5.088147 6.865460 3.979276 26 H 2.930931 4.904595 3.881268 5.963199 2.330891 27 H 4.247266 6.261337 5.404571 7.392578 3.663060 16 17 18 19 20 16 C 0.000000 17 H 1.066861 0.000000 18 C 1.389453 2.197888 0.000000 19 H 2.197720 2.657232 1.066910 0.000000 20 C 4.950420 5.818158 3.804167 3.829778 0.000000 21 H 4.723142 5.688520 3.594277 3.795721 1.075501 22 H 5.472197 6.337233 4.496101 4.643666 1.082346 23 H 5.734769 6.547160 4.478152 4.281196 1.076897 24 C 3.802779 3.827191 4.948995 5.817147 7.220969 25 H 4.497748 4.642950 5.474348 6.339775 7.196638 26 H 3.591337 3.793198 4.719297 5.685078 7.062732 27 H 4.474049 4.275856 5.731148 6.544031 8.236588 21 22 23 24 25 21 H 0.000000 22 H 1.778717 0.000000 23 H 1.761641 1.765459 0.000000 24 C 7.067092 7.192375 8.236909 0.000000 25 H 7.108696 7.005909 8.236945 1.082349 0.000000 26 H 6.752048 7.099472 8.088910 1.075460 1.778696 27 H 8.092208 8.233068 9.234819 1.076886 1.765580 26 27 26 H 0.000000 27 H 1.761557 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.689950 1.267105 -0.735526 2 1 0 1.198714 1.146983 -1.670183 3 6 0 -0.689255 1.267370 -0.735691 4 1 0 -1.197873 1.147759 -1.670490 5 6 0 1.413661 1.222470 0.444037 6 1 0 1.011022 1.651618 1.336124 7 6 0 -1.413227 1.223680 0.443757 8 1 0 -1.010251 1.652412 1.335877 9 8 0 -2.773904 1.175842 0.538996 10 8 0 2.774370 1.174101 0.539249 11 6 0 -1.146407 -1.494632 0.040895 12 6 0 1.145809 -1.494855 0.040942 13 8 0 -0.000599 -1.841720 -0.669684 14 8 0 2.232419 -1.844040 -0.312442 15 8 0 -2.233195 -1.843662 -0.312335 16 6 0 -0.695111 -0.672016 1.184447 17 1 0 -1.329243 -0.567518 2.036004 18 6 0 0.694342 -0.672011 1.184596 19 1 0 1.327989 -0.569310 2.036794 20 6 0 3.610926 0.964837 -0.628125 21 1 0 3.378614 0.027282 -1.101121 22 1 0 3.501258 1.787919 -1.322373 23 1 0 4.618033 0.942898 -0.247384 24 6 0 -3.610043 0.964699 -0.628138 25 1 0 -3.504651 1.789654 -1.320828 26 1 0 -3.373434 0.029226 -1.103029 27 1 0 -4.616785 0.937024 -0.246838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0331923 0.4934567 0.3871571 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8081493953 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630727009 A.U. after 11 cycles Convg = 0.6766D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097199 0.000022744 -0.000056549 2 1 -0.000003349 -0.000005260 0.000007332 3 6 -0.000058451 0.000014696 0.000055352 4 1 0.000014254 0.000003025 -0.000001200 5 6 -0.000069280 0.000020026 0.000033579 6 1 0.000015460 -0.000015221 0.000007765 7 6 0.000057670 -0.000014171 -0.000030813 8 1 -0.000006352 -0.000011323 0.000008685 9 8 -0.000118244 0.000066395 -0.000042773 10 8 0.000002078 0.000005998 -0.000073696 11 6 0.000244691 -0.000065175 -0.000074279 12 6 0.000023198 -0.000070984 -0.000066278 13 8 -0.000225737 0.000083380 0.000075728 14 8 0.000209758 0.000046639 0.000072645 15 8 -0.000182384 0.000059424 0.000084549 16 6 -0.000001860 -0.000108544 0.000104130 17 1 -0.000011602 0.000051400 -0.000052005 18 6 -0.000097786 -0.000048348 -0.000101353 19 1 -0.000002327 -0.000024671 0.000033526 20 6 0.000019993 0.000014737 0.000032630 21 1 0.000037836 0.000008900 -0.000000956 22 1 -0.000013978 0.000007058 -0.000009931 23 1 0.000006390 0.000015374 0.000007636 24 6 0.000033441 -0.000046867 0.000027043 25 1 0.000008863 0.000004685 -0.000018592 26 1 0.000015120 -0.000002963 -0.000028845 27 1 0.000005402 -0.000010953 0.000006671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244691 RMS 0.000066456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185609 RMS 0.000027309 Search for a saddle point. Step number 80 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 68 75 76 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06242 -0.00014 0.00059 0.00116 0.00212 Eigenvalues --- 0.00279 0.00646 0.00925 0.01320 0.01412 Eigenvalues --- 0.01727 0.01780 0.01947 0.02044 0.02134 Eigenvalues --- 0.02496 0.02880 0.02904 0.03257 0.03763 Eigenvalues --- 0.03816 0.04219 0.04359 0.04718 0.04747 Eigenvalues --- 0.04846 0.05142 0.05260 0.05429 0.05607 Eigenvalues --- 0.06052 0.06088 0.07276 0.08502 0.08707 Eigenvalues --- 0.09545 0.10793 0.10998 0.11330 0.11908 Eigenvalues --- 0.12255 0.12707 0.14461 0.14620 0.14812 Eigenvalues --- 0.15482 0.16304 0.16718 0.17889 0.18215 Eigenvalues --- 0.21122 0.24286 0.27808 0.31855 0.33351 Eigenvalues --- 0.34366 0.34910 0.36542 0.36655 0.39078 Eigenvalues --- 0.40042 0.40068 0.40183 0.40388 0.40578 Eigenvalues --- 0.40670 0.40783 0.40964 0.41193 0.41665 Eigenvalues --- 0.45411 0.50596 0.54552 0.70975 0.80796 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D11 1 0.53397 0.52237 -0.16217 0.15683 -0.14889 D33 D18 D82 D8 R28 1 0.14850 -0.14463 0.13628 0.13522 0.11531 RFO step: Lambda0=1.091972271D-07 Lambda=-1.39738982D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03608329 RMS(Int)= 0.00346425 Iteration 2 RMS(Cart)= 0.00270190 RMS(Int)= 0.00185260 Iteration 3 RMS(Cart)= 0.00001703 RMS(Int)= 0.00185253 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00185253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02373 0.00000 0.00000 0.00032 0.00032 2.02406 R2 2.60632 -0.00004 0.00000 0.00178 0.00214 2.60846 R3 2.61652 0.00003 0.00000 -0.00217 -0.00197 2.61455 R4 2.02373 0.00000 0.00000 0.00047 0.00047 2.02420 R5 2.61653 -0.00003 0.00000 -0.00224 -0.00206 2.61447 R6 2.01954 0.00000 0.00000 -0.00039 -0.00039 2.01915 R7 2.57927 -0.00002 0.00000 -0.00503 -0.00445 2.57482 R8 4.07713 -0.00003 0.00000 0.01960 0.02106 4.09819 R9 2.01951 0.00000 0.00000 -0.00002 -0.00002 2.01950 R10 2.57918 -0.00006 0.00000 -0.00444 -0.00338 2.57581 R11 4.07847 -0.00003 0.00000 -0.00534 -0.00411 4.07436 R12 2.74233 0.00007 0.00000 0.00420 0.00598 2.74830 R13 2.74263 -0.00003 0.00000 -0.00319 -0.00151 2.74111 R14 2.63091 0.00004 0.00000 0.00458 0.00536 2.63627 R15 2.25797 -0.00017 0.00000 -0.00038 0.00454 2.26251 R16 2.79531 -0.00003 0.00000 0.00478 0.00658 2.80189 R17 5.53866 -0.00002 0.00000 0.02179 0.01961 5.55827 R18 2.63178 -0.00017 0.00000 -0.00975 -0.00892 2.62287 R19 2.25783 -0.00019 0.00000 0.00029 0.00551 2.26334 R20 2.79580 -0.00007 0.00000 -0.00956 -0.00748 2.78832 R21 5.54390 -0.00002 0.00000 -0.03655 -0.03880 5.50510 R22 4.40660 0.00002 0.00000 0.03285 0.03538 4.44198 R23 4.40474 0.00002 0.00000 -0.04931 -0.04666 4.35808 R24 2.01608 0.00001 0.00000 0.00091 0.00091 2.01698 R25 2.62568 -0.00002 0.00000 -0.00324 -0.00459 2.62110 R26 6.78664 0.00000 0.00000 -0.02741 -0.03180 6.75484 R27 2.01617 0.00000 0.00000 -0.00101 -0.00101 2.01516 R28 6.79220 -0.00007 0.00000 0.02170 0.01740 6.80960 R29 2.03240 0.00000 0.00000 0.00063 0.00064 2.03305 R30 2.04534 -0.00001 0.00000 0.00012 0.00012 2.04545 R31 2.03504 0.00000 0.00000 -0.00036 -0.00036 2.03469 R32 2.04534 -0.00001 0.00000 -0.00037 -0.00037 2.04497 R33 2.03233 0.00001 0.00000 0.00080 0.00058 2.03290 R34 2.03502 0.00000 0.00000 0.00040 0.00040 2.03543 A1 2.06575 -0.00001 0.00000 -0.00166 -0.00197 2.06378 A2 2.08471 -0.00001 0.00000 -0.00081 -0.00099 2.08372 A3 2.12092 0.00001 0.00000 0.00288 0.00327 2.12419 A4 2.06579 0.00001 0.00000 -0.00017 -0.00047 2.06531 A5 2.12089 0.00001 0.00000 0.00085 0.00117 2.12206 A6 2.08484 -0.00002 0.00000 -0.00205 -0.00220 2.08264 A7 2.09585 -0.00002 0.00000 0.00044 0.00039 2.09624 A8 2.19156 0.00002 0.00000 0.00200 0.00177 2.19333 A9 1.71778 -0.00002 0.00000 -0.00261 -0.00290 1.71488 A10 1.90880 0.00000 0.00000 0.00409 0.00459 1.91339 A11 1.51123 0.00001 0.00000 -0.00316 -0.00287 1.50836 A12 1.85180 -0.00001 0.00000 -0.00886 -0.00949 1.84230 A13 2.09586 -0.00001 0.00000 -0.00160 -0.00161 2.09426 A14 2.19176 0.00001 0.00000 0.00590 0.00576 2.19752 A15 1.71740 0.00000 0.00000 -0.00659 -0.00681 1.71059 A16 1.90894 0.00000 0.00000 -0.00195 -0.00141 1.90753 A17 1.51118 0.00000 0.00000 0.00179 0.00188 1.51306 A18 1.85145 -0.00001 0.00000 -0.00066 -0.00136 1.85008 A19 2.12163 0.00002 0.00000 0.00278 0.00255 2.12418 A20 2.12191 0.00001 0.00000 -0.00319 -0.00289 2.11902 A21 2.12335 0.00005 0.00000 0.00202 0.00427 2.12762 A22 1.85681 -0.00005 0.00000 -0.00506 -0.00567 1.85113 A23 2.16008 0.00003 0.00000 0.07626 0.07553 2.23561 A24 2.30296 -0.00001 0.00000 0.00309 0.00144 2.30440 A25 2.12342 0.00000 0.00000 -0.00032 0.00079 2.12421 A26 1.85643 0.00003 0.00000 0.00168 0.00100 1.85743 A27 2.16167 -0.00001 0.00000 -0.07393 -0.07412 2.08755 A28 2.30326 -0.00003 0.00000 -0.00134 -0.00177 2.30149 A29 1.93366 0.00002 0.00000 0.00187 0.00229 1.93594 A30 1.69274 0.00000 0.00000 0.00830 0.00694 1.69967 A31 1.56092 0.00001 0.00000 0.00059 0.00124 1.56216 A32 1.91003 0.00001 0.00000 0.00253 0.00278 1.91281 A33 0.87858 0.00001 0.00000 0.01853 0.01779 0.89637 A34 2.08311 0.00000 0.00000 -0.00164 -0.00223 2.08087 A35 1.88092 0.00000 0.00000 -0.00155 -0.00112 1.87980 A36 2.20720 -0.00001 0.00000 -0.00219 -0.00200 2.20519 A37 1.61681 0.00001 0.00000 -0.04698 -0.04687 1.56994 A38 2.41259 0.00000 0.00000 0.05426 0.05369 2.46628 A39 1.69239 0.00001 0.00000 -0.01278 -0.01401 1.67838 A40 1.91067 0.00000 0.00000 -0.00090 -0.00090 1.90977 A41 1.56243 -0.00001 0.00000 -0.00344 -0.00269 1.55974 A42 0.87876 0.00000 0.00000 -0.01716 -0.01758 0.86118 A43 1.88081 -0.00001 0.00000 0.00277 0.00309 1.88390 A44 2.08260 0.00001 0.00000 0.00363 0.00312 2.08572 A45 2.20681 0.00001 0.00000 0.00187 0.00202 2.20883 A46 2.41396 0.00000 0.00000 -0.05059 -0.05076 2.36320 A47 1.61650 -0.00001 0.00000 0.04382 0.04356 1.66006 A48 1.93364 -0.00001 0.00000 0.00408 -0.00031 1.93333 A49 1.92610 0.00001 0.00000 -0.00209 0.00048 1.92658 A50 1.83134 -0.00001 0.00000 0.00066 0.00093 1.83227 A51 1.93793 0.00000 0.00000 -0.00284 -0.00272 1.93520 A52 1.91743 0.00001 0.00000 -0.00180 0.00007 1.91751 A53 1.91456 0.00000 0.00000 0.00221 0.00181 1.91636 A54 2.03251 0.00000 0.00000 -0.01006 -0.01111 2.02141 A55 0.74025 -0.00005 0.00000 -0.00511 -0.00285 0.73739 A56 2.28762 -0.00003 0.00000 -0.06769 -0.07304 2.21458 A57 1.62206 0.00000 0.00000 -0.00540 -0.00289 1.61917 A58 1.92593 0.00002 0.00000 0.00579 0.00813 1.93407 A59 1.93364 -0.00003 0.00000 -0.00948 -0.01422 1.91942 A60 1.83135 0.00001 0.00000 -0.00061 0.00018 1.83153 A61 1.93795 0.00000 0.00000 0.00242 0.00233 1.94027 A62 1.91476 -0.00001 0.00000 -0.00360 -0.00405 1.91071 A63 1.91737 0.00001 0.00000 0.00533 0.00759 1.92496 A64 2.03429 0.00000 0.00000 0.01068 0.00928 2.04357 A65 0.74102 -0.00004 0.00000 0.00499 0.00691 0.74793 A66 2.28730 -0.00003 0.00000 0.07354 0.06583 2.35313 A67 1.62348 0.00000 0.00000 0.00667 0.00933 1.63281 D1 -0.00033 0.00001 0.00000 0.00196 0.00199 0.00165 D2 2.97674 -0.00001 0.00000 -0.00773 -0.00845 2.96830 D3 -2.97651 0.00000 0.00000 -0.00079 -0.00007 -2.97658 D4 0.00057 -0.00002 0.00000 -0.01047 -0.01050 -0.00994 D5 2.78513 0.00000 0.00000 0.00279 0.00285 2.78798 D6 0.12709 -0.00002 0.00000 -0.01541 -0.01641 0.11068 D7 -1.91104 0.00000 0.00000 -0.00234 -0.00212 -1.91316 D8 -0.52363 0.00000 0.00000 0.00549 0.00484 -0.51879 D9 3.10151 -0.00001 0.00000 -0.01271 -0.01442 3.08709 D10 1.06338 0.00000 0.00000 0.00036 -0.00013 1.06325 D11 0.52270 0.00001 0.00000 -0.00484 -0.00424 0.51846 D12 -3.10147 0.00002 0.00000 0.00070 0.00257 -3.09891 D13 -1.06404 0.00001 0.00000 -0.00284 -0.00223 -1.06627 D14 -2.78516 0.00000 0.00000 -0.01445 -0.01461 -2.79978 D15 -0.12615 0.00001 0.00000 -0.00891 -0.00781 -0.13396 D16 1.91128 0.00000 0.00000 -0.01245 -0.01260 1.89868 D17 -0.16240 0.00003 0.00000 0.02889 0.02898 -0.13341 D18 -2.86345 0.00001 0.00000 0.01311 0.01230 -2.85115 D19 1.81315 0.00001 0.00000 0.01856 0.01756 1.83071 D20 1.03786 0.00001 0.00000 0.02695 0.02720 1.06505 D21 -0.91108 0.00001 0.00000 0.02965 0.03002 -0.88107 D22 3.12349 0.00001 0.00000 0.02939 0.02925 -3.13045 D23 1.48637 0.00002 0.00000 -0.03154 -0.03179 1.45458 D24 3.13086 -0.00001 0.00000 0.02693 0.02717 -3.12515 D25 1.18192 0.00000 0.00000 0.02963 0.02999 1.21191 D26 -1.06669 -0.00001 0.00000 0.02936 0.02922 -1.03747 D27 -2.70381 0.00000 0.00000 -0.03157 -0.03182 -2.73563 D28 -1.24677 0.00000 0.00000 0.02996 0.03082 -1.21595 D29 3.08748 0.00000 0.00000 0.03266 0.03363 3.12111 D30 0.83886 0.00000 0.00000 0.03240 0.03286 0.87173 D31 -0.79825 0.00001 0.00000 -0.02853 -0.02817 -0.82643 D32 0.16361 -0.00001 0.00000 0.00246 0.00185 0.16546 D33 2.86552 -0.00001 0.00000 0.00732 0.00776 2.87328 D34 -1.81123 -0.00001 0.00000 0.00847 0.00892 -1.80231 D35 -1.03745 -0.00001 0.00000 0.02718 0.02666 -1.01079 D36 -3.12341 -0.00001 0.00000 0.02827 0.02832 -3.09508 D37 0.91158 0.00000 0.00000 0.02973 0.02921 0.94079 D38 -1.48462 0.00000 0.00000 -0.03455 -0.03386 -1.51848 D39 -3.13046 0.00000 0.00000 0.02866 0.02814 -3.10232 D40 1.06678 0.00000 0.00000 0.02976 0.02980 1.09657 D41 -1.18142 0.00000 0.00000 0.03121 0.03068 -1.15074 D42 2.70556 0.00001 0.00000 -0.03306 -0.03238 2.67318 D43 1.24706 0.00000 0.00000 0.03022 0.02912 1.27618 D44 -0.83890 0.00000 0.00000 0.03131 0.03078 -0.80812 D45 -3.08709 0.00000 0.00000 0.03276 0.03166 -3.05543 D46 0.79989 0.00000 0.00000 -0.03151 -0.03140 0.76849 D47 -1.11670 0.00002 0.00000 0.09171 0.09047 -1.02623 D48 1.03683 0.00000 0.00000 0.09227 0.08919 1.12602 D49 3.10514 0.00001 0.00000 0.09340 0.09106 -3.08698 D50 -1.04321 0.00000 0.00000 0.07058 0.07289 -0.97032 D51 1.11041 0.00000 0.00000 0.06833 0.06953 1.17995 D52 -3.11159 0.00000 0.00000 0.07026 0.07243 -3.03917 D53 -2.98486 0.00001 0.00000 0.00167 0.00150 -2.98336 D54 0.16814 0.00000 0.00000 -0.00201 -0.00169 0.16644 D55 2.26605 -0.00001 0.00000 0.01683 0.01555 2.28160 D56 1.87292 0.00001 0.00000 0.01423 0.01383 1.88675 D57 -2.78193 0.00003 0.00000 0.01939 0.01886 -2.76307 D58 -0.09994 0.00001 0.00000 0.00858 0.00833 -0.09161 D59 -1.25562 0.00000 0.00000 0.01004 0.01017 -1.24546 D60 0.37271 0.00001 0.00000 0.01520 0.01519 0.38791 D61 3.05470 -0.00001 0.00000 0.00439 0.00467 3.05937 D62 -2.09908 0.00002 0.00000 0.14023 0.13844 -1.96064 D63 2.98498 0.00000 0.00000 -0.00663 -0.00618 2.97880 D64 -0.16814 0.00000 0.00000 -0.00510 -0.00535 -0.17349 D65 -2.26714 -0.00002 0.00000 0.00849 0.00929 -2.25785 D66 -1.87340 0.00000 0.00000 0.01551 0.01602 -1.85738 D67 0.09998 0.00000 0.00000 0.01017 0.01027 0.11025 D68 2.77998 0.00001 0.00000 0.02622 0.02668 2.80665 D69 1.25500 0.00000 0.00000 0.01728 0.01699 1.27199 D70 -3.05480 0.00001 0.00000 0.01193 0.01124 -3.04356 D71 -0.37481 0.00001 0.00000 0.02799 0.02765 -0.34716 D72 2.09348 0.00004 0.00000 0.12715 0.12803 2.22151 D73 -0.00023 0.00000 0.00000 -0.03452 -0.03444 -0.03467 D74 -1.82201 0.00000 0.00000 -0.02079 -0.01946 -1.84147 D75 1.82330 0.00000 0.00000 -0.03893 -0.03776 1.78554 D76 -0.90149 0.00000 0.00000 -0.02876 -0.02708 -0.92857 D77 1.82174 0.00001 0.00000 -0.02467 -0.02584 1.79589 D78 -0.00005 0.00000 0.00000 -0.01094 -0.01086 -0.01091 D79 -2.63792 0.00000 0.00000 -0.02908 -0.02916 -2.66708 D80 0.92047 0.00000 0.00000 -0.01891 -0.01848 0.90199 D81 -1.82138 -0.00001 0.00000 -0.03626 -0.03739 -1.85876 D82 2.64002 -0.00002 0.00000 -0.02253 -0.02240 2.61762 D83 0.00216 -0.00002 0.00000 -0.04067 -0.04070 -0.03855 D84 -2.72264 -0.00002 0.00000 -0.03050 -0.03002 -2.75266 D85 0.90062 0.00002 0.00000 -0.02634 -0.02793 0.87269 D86 -0.92117 0.00001 0.00000 -0.01261 -0.01294 -0.93411 D87 2.72415 0.00001 0.00000 -0.03076 -0.03124 2.69291 D88 -0.00064 0.00001 0.00000 -0.02059 -0.02056 -0.02120 D89 2.99464 -0.00001 0.00000 -0.10210 -0.09955 2.89509 D90 -0.55821 0.00000 0.00000 0.07442 0.07261 -0.48560 D91 -1.76879 0.00000 0.00000 -0.06059 -0.05889 -1.82767 D92 0.96155 0.00000 0.00000 0.11593 0.11327 1.07483 D93 1.70698 -0.00002 0.00000 -0.06849 -0.06611 1.64087 D94 -1.84587 -0.00002 0.00000 0.10803 0.10605 -1.73982 D95 -2.99206 0.00001 0.00000 -0.09743 -0.09825 -3.09031 D96 0.55426 0.00001 0.00000 0.06822 0.06967 0.62393 D97 -1.70456 0.00002 0.00000 -0.06315 -0.06424 -1.76880 D98 1.84176 0.00001 0.00000 0.10250 0.10367 1.94543 D99 1.76912 0.00002 0.00000 -0.05501 -0.05541 1.71371 D100 -0.96774 0.00001 0.00000 0.11064 0.11250 -0.85524 D101 0.06694 -0.00001 0.00000 -0.11742 -0.11908 -0.05214 D102 -0.30233 0.00003 0.00000 -0.17827 -0.17136 -0.47369 D103 0.05768 -0.00001 0.00000 -0.05702 -0.05845 -0.00076 D104 -2.07985 -0.00002 0.00000 -0.11562 -0.11756 -2.19741 D105 -2.44913 0.00002 0.00000 -0.17647 -0.16985 -2.61897 D106 -2.08911 -0.00002 0.00000 -0.05522 -0.05693 -2.14604 D107 2.08236 -0.00002 0.00000 -0.11532 -0.11809 1.96427 D108 1.71308 0.00001 0.00000 -0.17616 -0.17037 1.54271 D109 2.07310 -0.00002 0.00000 -0.05492 -0.05745 2.01564 D110 -0.06027 0.00002 0.00000 -0.12969 -0.12678 -0.18705 D111 0.31241 -0.00002 0.00000 -0.19197 -0.19842 0.11398 D112 -0.05355 0.00001 0.00000 -0.06350 -0.06155 -0.11510 D113 2.08633 0.00002 0.00000 -0.12725 -0.12476 1.96157 D114 2.45900 -0.00002 0.00000 -0.18953 -0.19640 2.26260 D115 2.09304 0.00001 0.00000 -0.06106 -0.05953 2.03351 D116 -2.07565 0.00001 0.00000 -0.12660 -0.12318 -2.19883 D117 -1.70298 -0.00002 0.00000 -0.18888 -0.19482 -1.89780 D118 -2.06894 0.00001 0.00000 -0.06040 -0.05795 -2.12689 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.182560 0.001800 NO RMS Displacement 0.036029 0.001200 NO Predicted change in Energy=-2.232314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691010 -0.691530 0.232030 2 1 0 -1.204212 -1.526361 -0.200290 3 6 0 0.689280 -0.702820 0.233750 4 1 0 1.191328 -1.544607 -0.198365 5 6 0 -1.409444 0.434667 0.592259 6 1 0 -1.003431 1.126268 1.298310 7 6 0 1.422657 0.416484 0.585087 8 1 0 1.022483 1.119920 1.283011 9 8 0 2.781872 0.517994 0.572509 10 8 0 -2.766356 0.554676 0.562318 11 6 0 1.123546 0.910708 -2.123225 12 6 0 -1.167192 0.993709 -2.090323 13 8 0 -0.054283 0.397170 -2.666525 14 8 0 -2.269986 0.819993 -2.524115 15 8 0 2.197909 0.654183 -2.585162 16 6 0 0.713549 1.738505 -0.963465 17 1 0 1.373553 2.497015 -0.605309 18 6 0 -0.672752 1.778097 -0.942540 19 1 0 -1.279920 2.555307 -0.537013 20 6 0 -3.603698 -0.475658 -0.021912 21 1 0 -3.311403 -0.674143 -1.038082 22 1 0 -3.562706 -1.377969 0.574543 23 1 0 -4.600591 -0.069390 -0.000660 24 6 0 3.619942 -0.513314 -0.018375 25 1 0 3.451283 -1.468050 0.462344 26 1 0 3.437210 -0.573622 -1.076791 27 1 0 4.630476 -0.190724 0.168444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071084 0.000000 3 C 1.380338 2.109959 0.000000 4 H 2.110965 2.395610 1.071158 0.000000 5 C 1.383558 2.125061 2.413928 3.362532 0.000000 6 H 2.130481 3.053287 2.710004 3.767038 1.068489 7 C 2.412453 3.360343 1.383518 2.124427 2.832168 8 H 2.705914 3.763132 2.129403 3.053308 2.619348 9 O 3.693208 4.545929 2.446239 2.716321 4.192191 10 O 2.443190 2.711564 3.691974 4.544104 1.362537 11 C 3.377426 3.880134 2.889185 3.120617 3.743862 12 C 2.908626 3.150294 3.424327 3.947806 2.750902 13 O 3.161062 3.332360 3.189742 3.378440 3.529524 14 O 3.517699 3.470074 4.322272 4.793865 3.255886 15 O 4.253630 4.692208 3.473281 3.397747 4.812191 16 C 3.050749 3.862590 2.719187 3.404773 2.937239 17 H 3.889778 4.795463 3.378045 4.066143 3.665040 18 C 2.734777 3.428240 3.064921 3.881875 2.168669 19 H 3.388243 4.096233 3.884227 4.799067 2.406064 20 C 2.931695 2.625514 4.306579 4.915898 2.453700 21 H 2.912035 2.422483 4.198076 4.662340 2.739510 22 H 2.972398 2.486941 4.318721 4.819335 2.814693 23 H 3.965606 3.701082 5.332816 5.980107 3.284668 24 C 4.321894 4.932729 2.947585 2.644642 5.154247 25 H 4.220737 4.702778 2.875151 2.355801 5.221483 26 H 4.332334 4.818585 3.047183 2.599698 5.224216 27 H 5.345378 5.996956 3.974863 3.714201 6.086984 6 7 8 9 10 6 H 0.000000 7 C 2.626476 0.000000 8 H 2.025981 1.068671 0.000000 9 O 3.901961 1.363059 1.990622 0.000000 10 O 1.994068 4.191353 3.897974 5.548358 0.000000 11 C 4.034525 2.769238 3.414151 3.189240 4.740277 12 C 3.395177 3.768067 4.023679 4.786658 3.128350 13 O 4.141543 3.571373 4.156997 4.306938 4.219665 14 O 4.038428 4.844127 5.042273 5.933090 3.137330 15 O 5.054977 3.272308 4.069557 3.214101 5.878814 16 C 2.904906 2.156058 2.350477 2.850758 3.979849 17 H 3.339575 2.397511 2.363343 2.699471 4.719626 18 C 2.357040 2.928886 2.874038 3.977142 2.853863 19 H 2.342437 3.624582 3.267091 4.677589 2.724067 20 C 3.327242 5.140876 5.064607 6.489698 1.450535 21 H 3.745256 5.122057 5.233422 6.414296 2.090060 22 H 3.653072 5.298491 5.269282 6.621808 2.090321 23 H 4.007055 6.071136 5.889078 7.427941 2.017628 24 C 5.079120 2.461047 3.332844 1.454339 6.500969 25 H 5.222432 2.771617 3.642822 2.098718 6.539147 26 H 5.315075 2.792951 3.777255 2.083575 6.514903 27 H 5.895080 3.291261 3.997207 2.020616 7.444722 11 12 13 14 15 11 C 0.000000 12 C 2.292478 0.000000 13 O 1.395054 1.387961 0.000000 14 O 3.418333 1.197709 2.260178 0.000000 15 O 1.197267 3.418194 2.268269 4.471388 0.000000 16 C 1.482696 2.315539 2.299817 3.490097 2.451322 17 H 2.209738 3.304630 3.270577 4.446301 2.827616 18 C 2.317987 1.475514 2.293815 2.443461 3.493148 19 H 3.316236 2.205463 3.270254 2.817822 4.461444 20 C 5.355778 3.517659 4.511558 3.117454 6.442471 21 H 4.833017 2.913173 3.795836 2.350592 5.874557 22 H 5.871707 4.297075 5.095554 4.012960 6.877359 23 H 6.183172 4.157536 5.290883 3.548316 7.309092 24 C 3.562334 5.429617 4.619697 6.538172 3.158104 25 H 4.214501 5.822945 5.055478 6.847409 3.919453 26 H 2.941309 4.968329 3.957298 6.050537 2.306199 27 H 4.331681 6.333867 5.507234 7.475815 3.770092 16 17 18 19 20 16 C 0.000000 17 H 1.067341 0.000000 18 C 1.387024 2.194978 0.000000 19 H 2.196121 2.654991 1.066377 0.000000 20 C 4.942435 5.826676 3.810172 3.853832 0.000000 21 H 4.693259 5.673830 3.603483 3.848030 1.075841 22 H 5.510375 6.385468 4.540278 4.681595 1.082407 23 H 5.695223 6.530117 4.441652 4.266564 1.076709 24 C 3.796183 3.801688 4.952965 5.804659 7.223738 25 H 4.450856 4.602020 5.433124 6.290501 7.140875 26 H 3.574507 3.729583 4.737129 5.686200 7.120165 27 H 4.510594 4.293039 5.764961 6.555238 8.241301 21 22 23 24 25 21 H 0.000000 22 H 1.777381 0.000000 23 H 1.761811 1.766478 0.000000 24 C 7.007796 7.258760 8.232530 0.000000 25 H 6.972481 7.015465 8.185555 1.082154 0.000000 26 H 6.749472 7.236898 8.125181 1.075766 1.780207 27 H 8.047536 8.288709 9.233414 1.077101 1.763075 26 27 26 H 0.000000 27 H 1.766665 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.663716 1.269461 -0.738408 2 1 0 1.167552 1.145004 -1.675360 3 6 0 -0.716578 1.260054 -0.732628 4 1 0 -1.227967 1.127230 -1.664411 5 6 0 1.396011 1.242202 0.435148 6 1 0 0.995569 1.673579 1.326904 7 6 0 -1.435958 1.211154 0.448143 8 1 0 -1.030090 1.639564 1.339095 9 8 0 -2.793465 1.150966 0.555285 10 8 0 2.754670 1.188579 0.522761 11 6 0 -1.112764 -1.503950 0.009468 12 6 0 1.178680 -1.476000 0.072372 13 8 0 0.060938 -1.832823 -0.669090 14 8 0 2.281561 -1.815458 -0.248453 15 8 0 -2.187787 -1.865721 -0.373802 16 6 0 -0.698184 -0.681300 1.171259 17 1 0 -1.349437 -0.602961 2.013251 18 6 0 0.688384 -0.659891 1.199633 19 1 0 1.304119 -0.529531 2.060468 20 6 0 3.580746 0.989382 -0.652812 21 1 0 3.292011 0.094047 -1.174771 22 1 0 3.523026 1.851557 -1.304677 23 1 0 4.583232 0.884950 -0.274105 24 6 0 -3.642567 0.927873 -0.604179 25 1 0 -3.490691 1.700595 -1.346398 26 1 0 -3.454080 -0.048179 -1.015360 27 1 0 -4.649506 0.985902 -0.226222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0370020 0.4929978 0.3874937 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.1482217141 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630498812 A.U. after 12 cycles Convg = 0.9529D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000903025 -0.000163831 0.000687862 2 1 0.000108731 0.000009856 0.000148658 3 6 0.000479648 0.000036378 -0.000853038 4 1 -0.000290826 -0.000057412 0.000118370 5 6 0.001758250 -0.001178762 0.000348090 6 1 -0.000013814 0.000305919 -0.000105517 7 6 -0.001104553 0.000131949 0.000666352 8 1 -0.000111364 0.000191514 -0.000036006 9 8 0.002233360 -0.001743127 0.000818651 10 8 -0.000952686 -0.000305777 0.000484021 11 6 0.001253897 0.000137226 -0.000868924 12 6 -0.006817083 -0.000168236 -0.000983187 13 8 0.005128773 -0.001392239 -0.001736415 14 8 0.004339117 0.000600366 0.001783245 15 8 -0.005508980 0.000611289 0.001574375 16 6 0.001477314 0.001009088 -0.001746368 17 1 0.000138942 -0.000719294 0.000673066 18 6 0.000279133 0.000951876 0.000200505 19 1 0.000029891 0.000311148 -0.000191795 20 6 0.000038645 -0.000111361 -0.000592062 21 1 -0.001047034 0.000067191 -0.000049455 22 1 0.000459863 0.000230218 0.000203091 23 1 0.000026141 -0.000104578 -0.000232524 24 6 -0.000936463 0.001475836 -0.000685464 25 1 -0.000412068 0.000277221 0.000371247 26 1 0.000531327 -0.000762277 0.000322869 27 1 -0.000185134 0.000359819 -0.000319649 ------------------------------------------------------------------- Cartesian Forces: Max 0.006817083 RMS 0.001452130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004560225 RMS 0.000581013 Search for a saddle point. Step number 81 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 66 67 75 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06226 -0.00011 0.00040 0.00141 0.00226 Eigenvalues --- 0.00295 0.00649 0.00908 0.01316 0.01420 Eigenvalues --- 0.01714 0.01765 0.01942 0.02039 0.02133 Eigenvalues --- 0.02473 0.02869 0.02901 0.03246 0.03778 Eigenvalues --- 0.03811 0.04208 0.04357 0.04697 0.04757 Eigenvalues --- 0.04834 0.05131 0.05239 0.05421 0.05585 Eigenvalues --- 0.06055 0.06077 0.07275 0.08497 0.08674 Eigenvalues --- 0.09539 0.10775 0.10998 0.11354 0.11943 Eigenvalues --- 0.12228 0.12733 0.14422 0.14606 0.14778 Eigenvalues --- 0.15453 0.16300 0.16680 0.17824 0.18228 Eigenvalues --- 0.21108 0.24367 0.27811 0.31856 0.33319 Eigenvalues --- 0.34389 0.34870 0.36447 0.36754 0.39066 Eigenvalues --- 0.40041 0.40067 0.40184 0.40387 0.40578 Eigenvalues --- 0.40670 0.40783 0.40964 0.41192 0.41660 Eigenvalues --- 0.45403 0.50593 0.54536 0.71011 0.80650 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D33 1 -0.52815 -0.52758 0.16164 -0.15675 -0.15003 D11 D18 D8 D82 R28 1 0.14809 0.14592 -0.13614 -0.13386 -0.12613 RFO step: Lambda0=6.255203613D-06 Lambda=-4.25518981D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03866835 RMS(Int)= 0.00695724 Iteration 2 RMS(Cart)= 0.00510090 RMS(Int)= 0.00252778 Iteration 3 RMS(Cart)= 0.00008011 RMS(Int)= 0.00252666 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00252666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02406 -0.00012 0.00000 -0.00049 -0.00049 2.02356 R2 2.60846 -0.00004 0.00000 -0.00637 -0.00595 2.60251 R3 2.61455 -0.00069 0.00000 0.00768 0.00727 2.62181 R4 2.02420 -0.00014 0.00000 -0.00058 -0.00058 2.02361 R5 2.61447 0.00024 0.00000 0.00535 0.00620 2.62067 R6 2.01915 0.00012 0.00000 0.00028 0.00028 2.01943 R7 2.57482 0.00089 0.00000 0.00165 0.00366 2.57849 R8 4.09819 0.00095 0.00000 -0.04339 -0.04109 4.05710 R9 2.01950 0.00014 0.00000 -0.00003 -0.00003 2.01947 R10 2.57581 0.00095 0.00000 0.00024 0.00029 2.57610 R11 4.07436 0.00086 0.00000 -0.00304 -0.00261 4.07175 R12 2.74830 -0.00147 0.00000 -0.00306 -0.00300 2.74531 R13 2.74111 0.00014 0.00000 -0.00121 0.00219 2.74330 R14 2.63627 -0.00179 0.00000 -0.00376 -0.00282 2.63345 R15 2.26251 -0.00456 0.00000 -0.00222 -0.00221 2.26030 R16 2.80189 -0.00025 0.00000 -0.00687 -0.00652 2.79537 R17 5.55827 -0.00038 0.00000 -0.04097 -0.04095 5.51732 R18 2.62287 0.00296 0.00000 0.00306 0.00331 2.62617 R19 2.26334 -0.00386 0.00000 -0.00548 0.00371 2.26705 R20 2.78832 0.00059 0.00000 0.00330 0.00717 2.79549 R21 5.50510 -0.00048 0.00000 0.09045 0.08659 5.59169 R22 4.44198 0.00042 0.00000 -0.02523 -0.02088 4.42109 R23 4.35808 0.00101 0.00000 -0.03416 -0.03416 4.32392 R24 2.01698 -0.00020 0.00000 -0.00052 -0.00052 2.01646 R25 2.62110 0.00016 0.00000 0.01248 0.01134 2.63244 R26 6.75484 -0.00079 0.00000 -0.03777 -0.03780 6.71704 R27 2.01516 0.00014 0.00000 0.00135 0.00135 2.01651 R28 6.80960 0.00023 0.00000 0.03258 0.02416 6.83375 R29 2.03305 -0.00018 0.00000 0.00032 -0.00036 2.03269 R30 2.04545 -0.00006 0.00000 0.00004 0.00004 2.04550 R31 2.03469 -0.00007 0.00000 0.00063 0.00063 2.03531 R32 2.04497 -0.00002 0.00000 0.00022 0.00022 2.04520 R33 2.03290 -0.00027 0.00000 -0.00079 -0.00061 2.03229 R34 2.03543 -0.00012 0.00000 -0.00008 -0.00008 2.03535 A1 2.06378 0.00001 0.00000 0.00385 0.00370 2.06747 A2 2.08372 0.00016 0.00000 0.00084 0.00105 2.08478 A3 2.12419 -0.00019 0.00000 -0.00507 -0.00518 2.11901 A4 2.06531 -0.00027 0.00000 0.00450 0.00394 2.06925 A5 2.12206 0.00002 0.00000 -0.00655 -0.00541 2.11665 A6 2.08264 0.00028 0.00000 0.00356 0.00284 2.08548 A7 2.09624 0.00017 0.00000 -0.00235 -0.00286 2.09338 A8 2.19333 -0.00030 0.00000 -0.00189 -0.00238 2.19095 A9 1.71488 0.00047 0.00000 0.00376 0.00300 1.71788 A10 1.91339 0.00015 0.00000 -0.00898 -0.00811 1.90528 A11 1.50836 -0.00020 0.00000 0.00641 0.00716 1.51552 A12 1.84230 -0.00032 0.00000 0.02021 0.01956 1.86186 A13 2.09426 0.00009 0.00000 -0.00187 -0.00154 2.09272 A14 2.19752 -0.00024 0.00000 -0.00158 -0.00188 2.19563 A15 1.71059 0.00016 0.00000 0.00208 0.00160 1.71219 A16 1.90753 0.00015 0.00000 -0.00379 -0.00380 1.90374 A17 1.51306 0.00003 0.00000 -0.00073 -0.00054 1.51252 A18 1.85008 -0.00015 0.00000 0.01441 0.01448 1.86457 A19 2.12418 -0.00028 0.00000 0.00225 0.00182 2.12600 A20 2.11902 -0.00016 0.00000 0.00581 0.00469 2.12371 A21 2.12762 -0.00092 0.00000 -0.00526 -0.00534 2.12228 A22 1.85113 0.00127 0.00000 0.00471 0.00505 1.85618 A23 2.23561 -0.00091 0.00000 -0.00782 -0.00837 2.22724 A24 2.30440 -0.00036 0.00000 0.00053 0.00027 2.30467 A25 2.12421 0.00064 0.00000 -0.00012 0.00311 2.12732 A26 1.85743 -0.00048 0.00000 0.00233 0.00076 1.85819 A27 2.08755 0.00013 0.00000 0.08493 0.08468 2.17223 A28 2.30149 -0.00016 0.00000 -0.00225 -0.00392 2.29757 A29 1.93594 -0.00066 0.00000 -0.00093 -0.00042 1.93553 A30 1.69967 0.00015 0.00000 0.00364 0.00341 1.70308 A31 1.56216 -0.00015 0.00000 -0.00577 -0.00532 1.55684 A32 1.91281 -0.00017 0.00000 -0.00766 -0.00803 1.90478 A33 0.89637 0.00002 0.00000 0.00598 0.00590 0.90227 A34 2.08087 -0.00002 0.00000 0.00347 0.00370 2.08458 A35 1.87980 -0.00019 0.00000 0.00050 0.00035 1.88015 A36 2.20519 0.00030 0.00000 0.00166 0.00157 2.20677 A37 1.56994 -0.00009 0.00000 0.00095 0.00119 1.57113 A38 2.46628 -0.00027 0.00000 -0.00499 -0.00523 2.46105 A39 1.67838 -0.00008 0.00000 0.01613 0.01378 1.69216 A40 1.90977 -0.00020 0.00000 0.00233 0.00332 1.91309 A41 1.55974 0.00021 0.00000 0.01125 0.01212 1.57185 A42 0.86118 0.00010 0.00000 0.02322 0.02121 0.88239 A43 1.88390 0.00008 0.00000 -0.00551 -0.00475 1.87915 A44 2.08572 -0.00011 0.00000 -0.00470 -0.00602 2.07970 A45 2.20883 0.00004 0.00000 -0.00401 -0.00390 2.20493 A46 2.36320 -0.00017 0.00000 0.06453 0.06413 2.42733 A47 1.66006 0.00015 0.00000 -0.05037 -0.05093 1.60913 A48 1.93333 0.00011 0.00000 0.00923 -0.00192 1.93141 A49 1.92658 -0.00026 0.00000 -0.00413 0.00086 1.92744 A50 1.83227 0.00005 0.00000 -0.00233 -0.00012 1.83215 A51 1.93520 0.00013 0.00000 0.00336 0.00465 1.93986 A52 1.91751 -0.00020 0.00000 -0.00354 0.00022 1.91772 A53 1.91636 0.00016 0.00000 -0.00302 -0.00405 1.91231 A54 2.02141 0.00019 0.00000 0.00039 -0.00394 2.01747 A55 0.73739 -0.00072 0.00000 -0.00732 -0.00349 0.73390 A56 2.21458 -0.00034 0.00000 0.09649 0.08120 2.29579 A57 1.61917 0.00015 0.00000 -0.01218 -0.00773 1.61144 A58 1.93407 -0.00042 0.00000 -0.00703 -0.00713 1.92693 A59 1.91942 0.00051 0.00000 0.01041 0.01053 1.92996 A60 1.83153 -0.00031 0.00000 -0.00145 -0.00143 1.83010 A61 1.94027 0.00016 0.00000 0.00195 0.00175 1.94202 A62 1.91071 0.00026 0.00000 0.00199 0.00200 1.91271 A63 1.92496 -0.00024 0.00000 -0.00617 -0.00601 1.91895 A64 2.04357 0.00005 0.00000 0.00914 0.00913 2.05270 A65 0.74793 -0.00091 0.00000 0.00389 0.00394 0.75186 A66 2.35313 -0.00083 0.00000 0.01164 0.01169 2.36482 A67 1.63281 0.00000 0.00000 0.00815 0.00810 1.64091 D1 0.00165 -0.00007 0.00000 -0.00326 -0.00389 -0.00224 D2 2.96830 0.00012 0.00000 0.00704 0.00569 2.97399 D3 -2.97658 0.00005 0.00000 -0.00073 -0.00100 -2.97758 D4 -0.00994 0.00024 0.00000 0.00957 0.00859 -0.00135 D5 2.78798 -0.00004 0.00000 -0.00217 -0.00247 2.78551 D6 0.11068 -0.00015 0.00000 0.03637 0.03470 0.14537 D7 -1.91316 0.00003 0.00000 0.00714 0.00716 -1.90600 D8 -0.51879 -0.00017 0.00000 -0.00446 -0.00516 -0.52395 D9 3.08709 -0.00028 0.00000 0.03408 0.03201 3.11910 D10 1.06325 -0.00011 0.00000 0.00484 0.00447 1.06773 D11 0.51846 -0.00005 0.00000 -0.00415 -0.00385 0.51461 D12 -3.09891 -0.00001 0.00000 -0.02452 -0.02377 -3.12267 D13 -1.06627 -0.00019 0.00000 -0.00422 -0.00392 -1.07018 D14 -2.79978 0.00009 0.00000 0.00633 0.00591 -2.79386 D15 -0.13396 0.00013 0.00000 -0.01404 -0.01400 -0.14796 D16 1.89868 -0.00005 0.00000 0.00626 0.00585 1.90453 D17 -0.13341 -0.00036 0.00000 -0.02681 -0.02745 -0.16086 D18 -2.85115 -0.00047 0.00000 0.00708 0.00539 -2.84576 D19 1.83071 -0.00018 0.00000 -0.00476 -0.00715 1.82356 D20 1.06505 -0.00006 0.00000 -0.02043 -0.01913 1.04592 D21 -0.88107 -0.00007 0.00000 -0.02181 -0.02070 -0.90177 D22 -3.13045 -0.00015 0.00000 -0.02305 -0.02282 3.12991 D23 1.45458 -0.00016 0.00000 0.05619 0.05576 1.51035 D24 -3.12515 0.00008 0.00000 -0.02192 -0.02101 3.13702 D25 1.21191 0.00008 0.00000 -0.02331 -0.02258 1.18934 D26 -1.03747 0.00000 0.00000 -0.02455 -0.02470 -1.06217 D27 -2.73563 -0.00002 0.00000 0.05470 0.05389 -2.68174 D28 -1.21595 0.00018 0.00000 -0.02886 -0.02666 -1.24262 D29 3.12111 0.00017 0.00000 -0.03024 -0.02823 3.09288 D30 0.87173 0.00009 0.00000 -0.03148 -0.03035 0.84138 D31 -0.82643 0.00008 0.00000 0.04777 0.04824 -0.77819 D32 0.16546 0.00035 0.00000 0.05445 0.05392 0.21938 D33 2.87328 0.00038 0.00000 0.03625 0.03625 2.90953 D34 -1.80231 0.00041 0.00000 0.03951 0.03969 -1.76262 D35 -1.01079 0.00015 0.00000 -0.00909 -0.00839 -1.01918 D36 -3.09508 0.00018 0.00000 -0.01199 -0.01158 -3.10666 D37 0.94079 -0.00004 0.00000 -0.00911 -0.00880 0.93199 D38 -1.51848 0.00018 0.00000 -0.00624 -0.00593 -1.52441 D39 -3.10232 0.00005 0.00000 -0.00713 -0.00679 -3.10911 D40 1.09657 0.00008 0.00000 -0.01004 -0.00997 1.08660 D41 -1.15074 -0.00014 0.00000 -0.00716 -0.00720 -1.15794 D42 2.67318 0.00009 0.00000 -0.00429 -0.00433 2.66885 D43 1.27618 -0.00010 0.00000 -0.00354 -0.00325 1.27292 D44 -0.80812 -0.00008 0.00000 -0.00644 -0.00643 -0.81455 D45 -3.05543 -0.00030 0.00000 -0.00356 -0.00366 -3.05909 D46 0.76849 -0.00007 0.00000 -0.00069 -0.00079 0.76769 D47 -1.02623 -0.00050 0.00000 -0.03717 -0.03734 -1.06357 D48 1.12602 -0.00023 0.00000 -0.03229 -0.03273 1.09330 D49 -3.08698 -0.00042 0.00000 -0.03514 -0.03531 -3.12229 D50 -0.97032 0.00005 0.00000 -0.14737 -0.14376 -1.11408 D51 1.17995 0.00011 0.00000 -0.13958 -0.13856 1.04139 D52 -3.03917 0.00020 0.00000 -0.14654 -0.14297 3.10105 D53 -2.98336 -0.00042 0.00000 -0.00593 -0.00579 -2.98915 D54 0.16644 -0.00004 0.00000 -0.00430 -0.00370 0.16274 D55 2.28160 0.00042 0.00000 -0.00296 -0.00265 2.27895 D56 1.88675 -0.00032 0.00000 -0.00642 -0.00727 1.87949 D57 -2.76307 -0.00041 0.00000 -0.01046 -0.01087 -2.77394 D58 -0.09161 -0.00014 0.00000 0.00029 -0.00002 -0.09163 D59 -1.24546 0.00012 0.00000 -0.00452 -0.00484 -1.25029 D60 0.38791 0.00004 0.00000 -0.00856 -0.00844 0.37947 D61 3.05937 0.00030 0.00000 0.00219 0.00241 3.06178 D62 -1.96064 -0.00139 0.00000 0.00096 0.00146 -1.95918 D63 2.97880 0.00018 0.00000 0.00916 0.00934 2.98814 D64 -0.17349 0.00018 0.00000 0.00644 0.00609 -0.16741 D65 -2.25785 0.00032 0.00000 -0.01929 -0.01673 -2.27458 D66 -1.85738 0.00005 0.00000 -0.01364 -0.01376 -1.87114 D67 0.11025 -0.00018 0.00000 -0.00613 -0.00592 0.10434 D68 2.80665 -0.00013 0.00000 -0.03524 -0.03473 2.77193 D69 1.27199 0.00006 0.00000 -0.01672 -0.01739 1.25460 D70 -3.04356 -0.00017 0.00000 -0.00921 -0.00955 -3.05311 D71 -0.34716 -0.00011 0.00000 -0.03833 -0.03836 -0.38552 D72 2.22151 -0.00015 0.00000 -0.20393 -0.19973 2.02178 D73 -0.03467 -0.00010 0.00000 0.01914 0.01775 -0.01692 D74 -1.84147 0.00004 0.00000 0.00221 0.00275 -1.83872 D75 1.78554 0.00003 0.00000 0.03424 0.03494 1.82048 D76 -0.92857 -0.00010 0.00000 0.00605 0.00778 -0.92079 D77 1.79589 -0.00008 0.00000 0.02027 0.01840 1.81429 D78 -0.01091 0.00005 0.00000 0.00335 0.00340 -0.00752 D79 -2.66708 0.00005 0.00000 0.03538 0.03558 -2.63150 D80 0.90199 -0.00008 0.00000 0.00718 0.00843 0.91042 D81 -1.85876 0.00008 0.00000 0.03260 0.03093 -1.82783 D82 2.61762 0.00022 0.00000 0.01567 0.01593 2.63355 D83 -0.03855 0.00021 0.00000 0.04770 0.04811 0.00957 D84 -2.75266 0.00008 0.00000 0.01951 0.02096 -2.73170 D85 0.87269 -0.00015 0.00000 0.02181 0.01995 0.89264 D86 -0.93411 -0.00001 0.00000 0.00489 0.00494 -0.92917 D87 2.69291 -0.00002 0.00000 0.03692 0.03713 2.73004 D88 -0.02120 -0.00015 0.00000 0.00872 0.00997 -0.01123 D89 2.89509 -0.00030 0.00000 0.00508 0.00467 2.89976 D90 -0.48560 -0.00018 0.00000 0.00525 0.00509 -0.48051 D91 -1.82767 -0.00042 0.00000 -0.00302 -0.00301 -1.83068 D92 1.07483 -0.00030 0.00000 -0.00286 -0.00258 1.07224 D93 1.64087 -0.00032 0.00000 0.00498 0.00515 1.64601 D94 -1.73982 -0.00020 0.00000 0.00514 0.00557 -1.73425 D95 -3.09031 0.00036 0.00000 0.12194 0.11892 -2.97139 D96 0.62393 0.00021 0.00000 -0.12581 -0.12302 0.50091 D97 -1.76880 0.00031 0.00000 0.08171 0.07880 -1.69000 D98 1.94543 0.00016 0.00000 -0.16604 -0.16314 1.78229 D99 1.71371 0.00020 0.00000 0.05921 0.05747 1.77118 D100 -0.85524 0.00006 0.00000 -0.18854 -0.18446 -1.03970 D101 -0.05214 -0.00021 0.00000 0.20715 0.20209 0.14995 D102 -0.47369 0.00056 0.00000 0.27602 0.28763 -0.18606 D103 -0.00076 -0.00009 0.00000 0.11232 0.10951 0.10874 D104 -2.19741 -0.00005 0.00000 0.20363 0.19908 -1.99834 D105 -2.61897 0.00072 0.00000 0.27249 0.28462 -2.33435 D106 -2.14604 0.00008 0.00000 0.10879 0.10649 -2.03955 D107 1.96427 -0.00020 0.00000 0.20758 0.20096 2.16523 D108 1.54271 0.00057 0.00000 0.27645 0.28650 1.82921 D109 2.01564 -0.00007 0.00000 0.11275 0.10837 2.12402 D110 -0.18705 0.00009 0.00000 0.00422 0.00429 -0.18276 D111 0.11398 -0.00057 0.00000 0.00948 0.00957 0.12355 D112 -0.11510 -0.00004 0.00000 0.00596 0.00622 -0.10888 D113 1.96157 0.00003 0.00000 0.00389 0.00381 1.96538 D114 2.26260 -0.00064 0.00000 0.00914 0.00909 2.27169 D115 2.03351 -0.00011 0.00000 0.00562 0.00574 2.03925 D116 -2.19883 0.00030 0.00000 0.00350 0.00341 -2.19542 D117 -1.89780 -0.00036 0.00000 0.00876 0.00869 -1.88911 D118 -2.12689 0.00017 0.00000 0.00524 0.00534 -2.12155 Item Value Threshold Converged? Maximum Force 0.004560 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.340012 0.001800 NO RMS Displacement 0.040762 0.001200 NO Predicted change in Energy=-2.214773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696935 -0.693067 0.219991 2 1 0 -1.215748 -1.524984 -0.210602 3 6 0 0.680116 -0.710948 0.227330 4 1 0 1.183381 -1.556305 -0.195538 5 6 0 -1.407167 0.445491 0.572328 6 1 0 -0.995655 1.133477 1.278948 7 6 0 1.412791 0.410487 0.586188 8 1 0 1.005546 1.113129 1.280790 9 8 0 2.772800 0.501818 0.605721 10 8 0 -2.766456 0.564335 0.570803 11 6 0 1.148417 0.919039 -2.123627 12 6 0 -1.143358 0.970085 -2.115027 13 8 0 -0.014201 0.393702 -2.684308 14 8 0 -2.242861 0.778736 -2.555135 15 8 0 2.228338 0.674035 -2.575728 16 6 0 0.720761 1.734849 -0.966161 17 1 0 1.371242 2.492171 -0.589375 18 6 0 -0.671994 1.760760 -0.957011 19 1 0 -1.287249 2.546304 -0.578769 20 6 0 -3.620792 -0.461469 0.000497 21 1 0 -3.448609 -0.553922 -1.057254 22 1 0 -3.465596 -1.406255 0.505423 23 1 0 -4.625732 -0.117734 0.179267 24 6 0 3.616973 -0.507019 -0.010814 25 1 0 3.454661 -1.470585 0.454491 26 1 0 3.440752 -0.551019 -1.070807 27 1 0 4.624679 -0.178606 0.180832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070824 0.000000 3 C 1.377187 2.109204 0.000000 4 H 2.110315 2.399381 1.070851 0.000000 5 C 1.387403 2.128942 2.411042 3.362699 0.000000 6 H 2.132344 3.055261 2.704813 3.762610 1.068635 7 C 2.408916 3.360081 1.386797 2.128848 2.820209 8 H 2.699275 3.757398 2.131417 3.055658 2.601700 9 O 3.689933 4.547838 2.448123 2.721055 4.180480 10 O 2.446845 2.716716 3.690960 4.548143 1.364476 11 C 3.390686 3.901562 2.898821 3.137846 3.744786 12 C 2.901323 3.139657 3.411388 3.934565 2.750758 13 O 3.175239 3.353251 3.190606 3.380933 3.542416 14 O 3.501059 3.443679 4.301752 4.770666 3.254299 15 O 4.271093 4.721359 3.488883 3.425151 4.814497 16 C 3.051491 3.866194 2.721764 3.411682 2.925316 17 H 3.883062 4.793070 3.377075 4.071923 3.641155 18 C 2.721621 3.413049 3.056175 3.876232 2.146925 19 H 3.388217 4.088526 3.889731 4.804402 2.398503 20 C 2.941217 2.638156 4.314106 4.931245 2.459615 21 H 3.036844 2.577876 4.326798 4.816913 2.796757 22 H 2.873255 2.364023 4.212804 4.703919 2.769579 23 H 3.970908 3.709493 5.339123 5.996312 3.291030 24 C 4.324082 4.942809 2.953544 2.656594 5.146776 25 H 4.230280 4.717842 2.885611 2.364022 5.227103 26 H 4.336680 4.834414 3.054808 2.621530 5.214906 27 H 5.346567 6.006375 3.980593 3.725888 6.076671 6 7 8 9 10 6 H 0.000000 7 C 2.608303 0.000000 8 H 2.001305 1.068656 0.000000 9 O 3.879882 1.363213 1.988116 0.000000 10 O 1.990259 4.182106 3.877275 5.539720 0.000000 11 C 4.027473 2.769768 3.412936 3.203441 4.765711 12 C 3.401115 3.760799 4.021172 4.791455 3.164295 13 O 4.149448 3.568295 4.156856 4.313160 4.266119 14 O 4.047414 4.833974 5.037687 5.935027 3.176730 15 O 5.046162 3.276017 4.069491 3.232292 5.904292 16 C 2.889334 2.154676 2.348708 2.863921 3.986609 17 H 3.307398 2.391042 2.352235 2.711848 4.709895 18 C 2.344729 2.924214 2.870770 3.986687 2.855244 19 H 2.352067 3.634426 3.281594 4.697546 2.727227 20 C 3.327107 5.142013 5.051883 6.494016 1.451694 21 H 3.784460 5.221513 5.299529 6.525795 2.089594 22 H 3.626182 5.206317 5.190338 6.524446 2.091960 23 H 3.994031 6.075225 5.868532 7.436665 2.018768 24 C 5.062711 2.461025 3.333567 1.452754 6.498788 25 H 5.221702 2.779390 3.654656 2.092409 6.546505 26 H 5.295336 2.789759 3.772218 2.089347 6.516774 27 H 5.874995 3.290527 3.997075 2.018158 7.438610 11 12 13 14 15 11 C 0.000000 12 C 2.292360 0.000000 13 O 1.393564 1.389710 0.000000 14 O 3.421498 1.199673 2.265362 0.000000 15 O 1.196099 3.415879 2.262599 4.472472 0.000000 16 C 1.479244 2.319418 2.300189 3.496004 2.447207 17 H 2.208692 3.311733 3.272883 4.456659 2.825921 18 C 2.320212 1.479308 2.298933 2.446629 3.494731 19 H 3.311653 2.205733 3.269195 2.818424 4.455624 20 C 5.400283 3.558436 4.576789 3.157223 6.491427 21 H 4.943623 2.958997 3.916690 2.339542 6.003446 22 H 5.797241 4.231611 5.032530 3.954274 6.800146 23 H 6.302301 4.309763 5.452325 3.736133 7.429345 24 C 3.548434 5.410203 4.598292 6.516470 3.146741 25 H 4.204254 5.805262 5.035933 6.824885 3.909666 26 H 2.919640 4.941480 3.928432 6.022868 2.288120 27 H 4.312743 6.313534 5.482314 7.454202 3.750743 16 17 18 19 20 16 C 0.000000 17 H 1.067066 0.000000 18 C 1.393026 2.201121 0.000000 19 H 2.200144 2.659064 1.067092 0.000000 20 C 4.960578 5.830296 3.814516 3.850671 0.000000 21 H 4.757144 5.720888 3.616267 3.809439 1.075654 22 H 5.436698 6.308036 4.469106 4.641485 1.082431 23 H 5.773132 6.585295 4.522378 4.337877 1.077040 24 C 3.785063 3.791197 4.943009 5.804889 7.237917 25 H 4.446039 4.597143 5.428002 6.299899 7.161457 26 H 3.554504 3.711557 4.719317 5.673580 7.142907 27 H 4.496385 4.279149 5.754179 6.553855 8.252292 21 22 23 24 25 21 H 0.000000 22 H 1.780089 0.000000 23 H 1.762062 1.764250 0.000000 24 C 7.142806 7.158066 8.254080 0.000000 25 H 7.126063 6.920744 8.197481 1.082272 0.000000 26 H 6.889375 7.135375 8.174263 1.075442 1.781103 27 H 8.176288 8.189324 9.250611 1.077058 1.764381 26 27 26 H 0.000000 27 H 1.762662 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.682469 1.251130 -0.749092 2 1 0 1.192670 1.118120 -1.681115 3 6 0 -0.694712 1.255358 -0.749611 4 1 0 -1.206692 1.127693 -1.681437 5 6 0 1.404991 1.217919 0.434861 6 1 0 0.999705 1.659439 1.319612 7 6 0 -1.415210 1.224944 0.434941 8 1 0 -1.001595 1.655404 1.321313 9 8 0 -2.774111 1.205243 0.541472 10 8 0 2.765569 1.186203 0.532909 11 6 0 -1.138031 -1.501087 0.030543 12 6 0 1.154153 -1.495374 0.058312 13 8 0 0.019825 -1.852932 -0.660539 14 8 0 2.252475 -1.842366 -0.277100 15 8 0 -2.219572 -1.855454 -0.337352 16 6 0 -0.703871 -0.669724 1.174441 17 1 0 -1.346461 -0.564113 2.019754 18 6 0 0.689063 -0.660877 1.187762 19 1 0 1.312444 -0.555235 2.047368 20 6 0 3.609372 0.986311 -0.631331 21 1 0 3.438823 0.015267 -1.061469 22 1 0 3.441913 1.770390 -1.358541 23 1 0 4.617780 1.049634 -0.258347 24 6 0 -3.628381 0.945591 -0.604519 25 1 0 -3.478472 1.700293 -1.365614 26 1 0 -3.449982 -0.041191 -0.993120 27 1 0 -4.632686 1.013605 -0.221373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0305867 0.4930788 0.3861764 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.2090203396 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630539432 A.U. after 14 cycles Convg = 0.4180D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185163 -0.000079187 0.000040178 2 1 0.000028173 -0.000087237 0.000119489 3 6 -0.000302191 0.000049505 -0.000236876 4 1 -0.000046728 -0.000088523 0.000046320 5 6 0.001238129 0.000865773 -0.000638599 6 1 0.000145418 -0.000239751 0.000300863 7 6 -0.000906333 0.001285967 -0.000611451 8 1 0.000023684 -0.000361545 0.000346786 9 8 0.000795267 -0.000018806 -0.000826085 10 8 -0.000820357 -0.000200737 -0.000396369 11 6 0.000822866 0.000364329 -0.000946975 12 6 -0.008669930 -0.000147837 -0.001832511 13 8 0.000983251 -0.000585285 -0.000537104 14 8 0.008306650 0.000801252 0.002493460 15 8 -0.002276112 0.000345159 0.000524357 16 6 0.000378028 -0.001521631 0.002108564 17 1 -0.000125049 0.000386187 -0.000647742 18 6 -0.000215398 -0.001018435 0.000241510 19 1 0.000159952 0.000133977 -0.000037707 20 6 -0.000137332 0.000244799 -0.000235270 21 1 0.000565407 -0.000193324 0.000120673 22 1 -0.000164778 0.000040333 -0.000123887 23 1 0.000107290 0.000258835 0.000062979 24 6 0.000262105 0.000117158 0.000240764 25 1 0.000227900 -0.000023213 -0.000193044 26 1 -0.000542560 -0.000351600 0.000460459 27 1 -0.000022514 0.000023839 0.000157219 ------------------------------------------------------------------- Cartesian Forces: Max 0.008669930 RMS 0.001498365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007246181 RMS 0.000583665 Search for a saddle point. Step number 82 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 28 31 32 35 41 46 56 58 62 68 76 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06201 0.00022 0.00066 0.00149 0.00244 Eigenvalues --- 0.00260 0.00624 0.00923 0.01314 0.01426 Eigenvalues --- 0.01685 0.01746 0.01950 0.02037 0.02122 Eigenvalues --- 0.02456 0.02862 0.02896 0.03245 0.03745 Eigenvalues --- 0.03800 0.04214 0.04338 0.04682 0.04741 Eigenvalues --- 0.04846 0.05145 0.05276 0.05430 0.05599 Eigenvalues --- 0.06041 0.06070 0.07269 0.08474 0.08586 Eigenvalues --- 0.09530 0.10711 0.10967 0.11348 0.11885 Eigenvalues --- 0.12234 0.12703 0.14395 0.14577 0.14783 Eigenvalues --- 0.15478 0.16248 0.16646 0.17746 0.18211 Eigenvalues --- 0.21016 0.24160 0.27840 0.31880 0.33263 Eigenvalues --- 0.34479 0.34970 0.36609 0.36772 0.39058 Eigenvalues --- 0.40042 0.40066 0.40183 0.40388 0.40578 Eigenvalues --- 0.40671 0.40783 0.40963 0.41195 0.41662 Eigenvalues --- 0.45406 0.50545 0.54504 0.70571 0.80434 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.53586 0.52471 0.15779 -0.15672 -0.14611 D11 D8 D33 D82 R26 1 -0.14135 0.13822 0.13332 0.13299 0.11906 RFO step: Lambda0=6.218723057D-05 Lambda=-4.18702199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02513106 RMS(Int)= 0.00185026 Iteration 2 RMS(Cart)= 0.00133528 RMS(Int)= 0.00087871 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00087868 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00087868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02356 0.00001 0.00000 0.00007 0.00007 2.02363 R2 2.60251 -0.00044 0.00000 0.00327 0.00343 2.60594 R3 2.62181 -0.00011 0.00000 -0.00500 -0.00470 2.61712 R4 2.02361 0.00003 0.00000 0.00008 0.00008 2.02369 R5 2.62067 0.00013 0.00000 -0.00355 -0.00369 2.61698 R6 2.01943 0.00010 0.00000 0.00016 0.00016 2.01958 R7 2.57849 0.00073 0.00000 -0.00013 0.00029 2.57878 R8 4.05710 -0.00070 0.00000 0.02158 0.02203 4.07913 R9 2.01947 -0.00002 0.00000 0.00033 0.00033 2.01979 R10 2.57610 0.00059 0.00000 0.00334 0.00360 2.57970 R11 4.07175 -0.00088 0.00000 -0.00179 -0.00117 4.07058 R12 2.74531 -0.00024 0.00000 -0.00397 -0.00268 2.74263 R13 2.74330 0.00002 0.00000 -0.00097 -0.00071 2.74259 R14 2.63345 -0.00050 0.00000 -0.00487 -0.00472 2.62873 R15 2.26030 -0.00190 0.00000 -0.00605 -0.00284 2.25746 R16 2.79537 -0.00006 0.00000 -0.00086 0.00015 2.79552 R17 5.51732 -0.00005 0.00000 0.02561 0.02421 5.54153 R18 2.62617 0.00059 0.00000 0.00467 0.00505 2.63122 R19 2.26705 -0.00725 0.00000 -0.01170 -0.01116 2.25589 R20 2.79549 -0.00018 0.00000 -0.00205 -0.00156 2.79393 R21 5.59169 -0.00131 0.00000 -0.05423 -0.05438 5.53731 R22 4.42109 0.00101 0.00000 -0.02548 -0.02523 4.39586 R23 4.32392 0.00061 0.00000 0.06654 0.06791 4.39182 R24 2.01646 -0.00003 0.00000 -0.00023 -0.00023 2.01623 R25 2.63244 -0.00057 0.00000 -0.00481 -0.00530 2.62714 R26 6.71704 -0.00038 0.00000 0.06120 0.05855 6.77559 R27 2.01651 -0.00001 0.00000 -0.00038 -0.00038 2.01613 R28 6.83375 -0.00062 0.00000 -0.04157 -0.04225 6.79151 R29 2.03269 -0.00029 0.00000 0.00039 0.00035 2.03304 R30 2.04550 -0.00012 0.00000 -0.00030 -0.00030 2.04520 R31 2.03531 -0.00001 0.00000 -0.00031 -0.00031 2.03500 R32 2.04520 -0.00010 0.00000 0.00010 0.00010 2.04530 R33 2.03229 -0.00022 0.00000 0.00072 0.00080 2.03309 R34 2.03535 0.00001 0.00000 -0.00027 -0.00027 2.03508 A1 2.06747 -0.00001 0.00000 -0.00093 -0.00114 2.06634 A2 2.08478 0.00012 0.00000 -0.00019 -0.00041 2.08437 A3 2.11901 -0.00012 0.00000 0.00175 0.00213 2.12115 A4 2.06925 -0.00011 0.00000 -0.00245 -0.00249 2.06676 A5 2.11665 0.00004 0.00000 0.00318 0.00310 2.11975 A6 2.08548 0.00007 0.00000 -0.00033 -0.00025 2.08523 A7 2.09338 -0.00007 0.00000 0.00186 0.00191 2.09530 A8 2.19095 -0.00018 0.00000 0.00219 0.00203 2.19299 A9 1.71788 0.00009 0.00000 0.00018 -0.00003 1.71785 A10 1.90528 0.00022 0.00000 0.00273 0.00273 1.90802 A11 1.51552 0.00010 0.00000 -0.00550 -0.00537 1.51015 A12 1.86186 -0.00010 0.00000 -0.00979 -0.00969 1.85217 A13 2.09272 0.00000 0.00000 0.00227 0.00217 2.09489 A14 2.19563 -0.00019 0.00000 -0.00354 -0.00365 2.19199 A15 1.71219 -0.00003 0.00000 0.00494 0.00494 1.71713 A16 1.90374 0.00010 0.00000 0.00373 0.00420 1.90794 A17 1.51252 0.00014 0.00000 0.00050 0.00052 1.51304 A18 1.86457 0.00013 0.00000 -0.01014 -0.01078 1.85378 A19 2.12600 0.00001 0.00000 -0.00445 -0.00428 2.12171 A20 2.12371 0.00002 0.00000 0.00080 0.00025 2.12395 A21 2.12228 -0.00019 0.00000 0.00208 0.00319 2.12547 A22 1.85618 0.00031 0.00000 0.00135 0.00094 1.85712 A23 2.22724 -0.00018 0.00000 -0.04954 -0.04972 2.17752 A24 2.30467 -0.00013 0.00000 -0.00342 -0.00412 2.30055 A25 2.12732 -0.00005 0.00000 -0.00390 -0.00390 2.12342 A26 1.85819 -0.00020 0.00000 -0.00080 -0.00071 1.85748 A27 2.17223 -0.00027 0.00000 -0.01137 -0.01141 2.16082 A28 2.29757 0.00024 0.00000 0.00475 0.00465 2.30222 A29 1.93553 -0.00026 0.00000 -0.00205 -0.00199 1.93354 A30 1.70308 0.00010 0.00000 -0.00592 -0.00669 1.69639 A31 1.55684 0.00004 0.00000 0.00337 0.00377 1.56061 A32 1.90478 0.00017 0.00000 0.00611 0.00628 1.91106 A33 0.90227 -0.00005 0.00000 -0.01736 -0.01784 0.88442 A34 2.08458 -0.00002 0.00000 -0.00250 -0.00303 2.08155 A35 1.88015 -0.00017 0.00000 -0.00004 0.00033 1.88048 A36 2.20677 0.00004 0.00000 0.00018 0.00032 2.20709 A37 1.57113 0.00006 0.00000 0.03309 0.03305 1.60418 A38 2.46105 -0.00003 0.00000 -0.03383 -0.03399 2.42705 A39 1.69216 -0.00008 0.00000 -0.00083 -0.00101 1.69115 A40 1.91309 -0.00005 0.00000 -0.00389 -0.00382 1.90927 A41 1.57185 0.00013 0.00000 -0.00855 -0.00845 1.56340 A42 0.88239 0.00007 0.00000 -0.00092 -0.00121 0.88118 A43 1.87915 0.00030 0.00000 0.00100 0.00082 1.87998 A44 2.07970 -0.00029 0.00000 0.00448 0.00457 2.08427 A45 2.20493 -0.00004 0.00000 0.00192 0.00190 2.20683 A46 2.42733 -0.00009 0.00000 -0.01338 -0.01353 2.41380 A47 1.60913 0.00016 0.00000 0.00798 0.00801 1.61714 A48 1.93141 -0.00025 0.00000 0.00490 0.00370 1.93511 A49 1.92744 0.00026 0.00000 -0.00301 -0.00271 1.92473 A50 1.83215 -0.00014 0.00000 -0.00157 -0.00108 1.83107 A51 1.93986 -0.00011 0.00000 -0.00153 -0.00119 1.93867 A52 1.91772 0.00026 0.00000 -0.00157 -0.00137 1.91635 A53 1.91231 0.00000 0.00000 0.00280 0.00269 1.91500 A54 2.01747 0.00027 0.00000 0.01446 0.01389 2.03136 A55 0.73390 -0.00132 0.00000 0.00476 0.00510 0.73900 A56 2.29579 -0.00086 0.00000 -0.00527 -0.00678 2.28900 A57 1.61144 0.00026 0.00000 0.01003 0.01015 1.62159 A58 1.92693 0.00034 0.00000 -0.00264 -0.00100 1.92593 A59 1.92996 -0.00033 0.00000 0.00507 0.00259 1.93255 A60 1.83010 -0.00005 0.00000 0.00119 0.00117 1.83128 A61 1.94202 -0.00010 0.00000 -0.00300 -0.00334 1.93868 A62 1.91271 -0.00010 0.00000 0.00195 0.00172 1.91442 A63 1.91895 0.00025 0.00000 -0.00233 -0.00085 1.91810 A64 2.05270 0.00029 0.00000 -0.01579 -0.01630 2.03640 A65 0.75186 -0.00035 0.00000 -0.01128 -0.00991 0.74195 A66 2.36482 -0.00010 0.00000 -0.05665 -0.06029 2.30454 A67 1.64091 0.00025 0.00000 -0.01771 -0.01612 1.62480 D1 -0.00224 -0.00001 0.00000 0.00246 0.00264 0.00040 D2 2.97399 -0.00003 0.00000 0.00522 0.00510 2.97909 D3 -2.97758 0.00007 0.00000 -0.00191 -0.00146 -2.97904 D4 -0.00135 0.00004 0.00000 0.00086 0.00100 -0.00035 D5 2.78551 -0.00015 0.00000 -0.00327 -0.00324 2.78227 D6 0.14537 -0.00014 0.00000 -0.02108 -0.02115 0.12423 D7 -1.90600 0.00001 0.00000 -0.00928 -0.00922 -1.91522 D8 -0.52395 -0.00024 0.00000 0.00107 0.00083 -0.52312 D9 3.11910 -0.00023 0.00000 -0.01674 -0.01707 3.10203 D10 1.06773 -0.00008 0.00000 -0.00494 -0.00514 1.06258 D11 0.51461 0.00022 0.00000 0.00785 0.00809 0.52270 D12 -3.12267 0.00003 0.00000 0.01524 0.01634 -3.10634 D13 -1.07018 0.00008 0.00000 0.00407 0.00429 -1.06590 D14 -2.79386 0.00018 0.00000 0.01044 0.01037 -2.78349 D15 -0.14796 -0.00001 0.00000 0.01783 0.01862 -0.12934 D16 1.90453 0.00003 0.00000 0.00667 0.00657 1.91110 D17 -0.16086 0.00009 0.00000 -0.00701 -0.00726 -0.16812 D18 -2.84576 0.00015 0.00000 -0.02303 -0.02339 -2.86915 D19 1.82356 0.00002 0.00000 -0.01428 -0.01481 1.80875 D20 1.04592 0.00023 0.00000 -0.00424 -0.00448 1.04144 D21 -0.90177 -0.00005 0.00000 -0.00392 -0.00391 -0.90568 D22 3.12991 -0.00005 0.00000 -0.00097 -0.00110 3.12881 D23 1.51035 -0.00015 0.00000 -0.01839 -0.01853 1.49182 D24 3.13702 0.00018 0.00000 -0.00312 -0.00328 3.13374 D25 1.18934 -0.00010 0.00000 -0.00280 -0.00272 1.18662 D26 -1.06217 -0.00010 0.00000 0.00014 0.00010 -1.06207 D27 -2.68174 -0.00020 0.00000 -0.01727 -0.01733 -2.69907 D28 -1.24262 0.00043 0.00000 -0.00235 -0.00239 -1.24500 D29 3.09288 0.00015 0.00000 -0.00203 -0.00182 3.09106 D30 0.84138 0.00015 0.00000 0.00092 0.00099 0.84237 D31 -0.77819 0.00005 0.00000 -0.01650 -0.01643 -0.79463 D32 0.21938 -0.00020 0.00000 -0.04756 -0.04813 0.17126 D33 2.90953 -0.00039 0.00000 -0.04093 -0.04083 2.86870 D34 -1.76262 -0.00015 0.00000 -0.04283 -0.04283 -1.80545 D35 -1.01918 0.00006 0.00000 -0.01236 -0.01291 -1.03209 D36 -3.10666 0.00007 0.00000 -0.00997 -0.00999 -3.11665 D37 0.93199 -0.00004 0.00000 -0.01321 -0.01367 0.91832 D38 -1.52441 0.00012 0.00000 0.02994 0.03008 -1.49433 D39 -3.10911 0.00004 0.00000 -0.01480 -0.01525 -3.12436 D40 1.08660 0.00005 0.00000 -0.01240 -0.01233 1.07427 D41 -1.15794 -0.00006 0.00000 -0.01564 -0.01601 -1.17395 D42 2.66885 0.00010 0.00000 0.02751 0.02774 2.69659 D43 1.27292 -0.00011 0.00000 -0.01841 -0.01935 1.25357 D44 -0.81455 -0.00010 0.00000 -0.01602 -0.01643 -0.83098 D45 -3.05909 -0.00021 0.00000 -0.01926 -0.02011 -3.07920 D46 0.76769 -0.00005 0.00000 0.02389 0.02364 0.79134 D47 -1.06357 0.00003 0.00000 -0.02896 -0.03021 -1.09378 D48 1.09330 -0.00010 0.00000 -0.03110 -0.03337 1.05992 D49 -3.12229 0.00000 0.00000 -0.03061 -0.03240 3.12850 D50 -1.11408 0.00030 0.00000 0.06600 0.06593 -1.04815 D51 1.04139 0.00016 0.00000 0.06535 0.06509 1.10648 D52 3.10105 0.00020 0.00000 0.06626 0.06629 -3.11584 D53 -2.98915 0.00001 0.00000 0.00601 0.00596 -2.98319 D54 0.16274 0.00015 0.00000 0.00540 0.00555 0.16829 D55 2.27895 0.00014 0.00000 -0.00762 -0.00840 2.27055 D56 1.87949 0.00001 0.00000 -0.00418 -0.00435 1.87514 D57 -2.77394 0.00012 0.00000 -0.00408 -0.00429 -2.77824 D58 -0.09163 -0.00016 0.00000 -0.00842 -0.00856 -0.10019 D59 -1.25029 0.00017 0.00000 -0.00493 -0.00489 -1.25518 D60 0.37947 0.00027 0.00000 -0.00483 -0.00484 0.37463 D61 3.06178 0.00000 0.00000 -0.00917 -0.00910 3.05267 D62 -1.95918 -0.00046 0.00000 -0.10160 -0.10249 -2.06167 D63 2.98814 0.00006 0.00000 -0.00444 -0.00448 2.98366 D64 -0.16741 -0.00008 0.00000 -0.00070 -0.00088 -0.16828 D65 -2.27458 -0.00013 0.00000 0.00254 0.00278 -2.27180 D66 -1.87114 0.00002 0.00000 -0.00022 -0.00013 -1.87126 D67 0.10434 0.00001 0.00000 -0.00450 -0.00445 0.09989 D68 2.77193 -0.00004 0.00000 0.00942 0.00952 2.78144 D69 1.25460 -0.00015 0.00000 0.00393 0.00389 1.25849 D70 -3.05311 -0.00015 0.00000 -0.00035 -0.00043 -3.05354 D71 -0.38552 -0.00021 0.00000 0.01356 0.01353 -0.37199 D72 2.02178 0.00059 0.00000 0.06416 0.06417 2.08596 D73 -0.01692 -0.00003 0.00000 0.00964 0.01009 -0.00683 D74 -1.83872 -0.00005 0.00000 0.01177 0.01248 -1.82624 D75 1.82048 0.00009 0.00000 -0.00429 -0.00364 1.81684 D76 -0.92079 -0.00012 0.00000 0.00964 0.01045 -0.91033 D77 1.81429 0.00008 0.00000 0.00546 0.00526 1.81955 D78 -0.00752 0.00006 0.00000 0.00759 0.00765 0.00013 D79 -2.63150 0.00019 0.00000 -0.00847 -0.00847 -2.63997 D80 0.91042 -0.00001 0.00000 0.00547 0.00562 0.91604 D81 -1.82783 -0.00025 0.00000 -0.00019 -0.00054 -1.82837 D82 2.63355 -0.00027 0.00000 0.00194 0.00185 2.63540 D83 0.00957 -0.00014 0.00000 -0.01412 -0.01427 -0.00471 D84 -2.73170 -0.00034 0.00000 -0.00019 -0.00017 -2.73188 D85 0.89264 0.00012 0.00000 0.00616 0.00536 0.89800 D86 -0.92917 0.00010 0.00000 0.00829 0.00775 -0.92142 D87 2.73004 0.00023 0.00000 -0.00777 -0.00837 2.72166 D88 -0.01123 0.00003 0.00000 0.00616 0.00572 -0.00551 D89 2.89976 -0.00009 0.00000 0.07114 0.07245 2.97221 D90 -0.48051 -0.00012 0.00000 -0.05413 -0.05566 -0.53616 D91 -1.83068 -0.00008 0.00000 0.04905 0.04995 -1.78073 D92 1.07224 -0.00011 0.00000 -0.07623 -0.07816 0.99408 D93 1.64601 -0.00038 0.00000 0.04407 0.04547 1.69149 D94 -1.73425 -0.00041 0.00000 -0.08121 -0.08264 -1.81689 D95 -2.97139 0.00060 0.00000 -0.01869 -0.01859 -2.98998 D96 0.50091 0.00034 0.00000 0.04730 0.04715 0.54806 D97 -1.69000 0.00070 0.00000 -0.01151 -0.01156 -1.70156 D98 1.78229 0.00045 0.00000 0.05449 0.05418 1.83647 D99 1.77118 0.00056 0.00000 -0.00097 -0.00091 1.77027 D100 -1.03970 0.00030 0.00000 0.06502 0.06483 -0.97488 D101 0.14995 -0.00044 0.00000 -0.07446 -0.07506 0.07490 D102 -0.18606 0.00076 0.00000 -0.10579 -0.10540 -0.29147 D103 0.10874 -0.00014 0.00000 -0.04724 -0.04754 0.06120 D104 -1.99834 -0.00051 0.00000 -0.07300 -0.07336 -2.07170 D105 -2.33435 0.00069 0.00000 -0.10432 -0.10371 -2.43806 D106 -2.03955 -0.00021 0.00000 -0.04577 -0.04584 -2.08539 D107 2.16523 -0.00061 0.00000 -0.07446 -0.07504 2.09019 D108 1.82921 0.00059 0.00000 -0.10578 -0.10538 1.72383 D109 2.12402 -0.00031 0.00000 -0.04723 -0.04752 2.07649 D110 -0.18276 0.00003 0.00000 0.08472 0.08601 -0.09674 D111 0.12355 -0.00016 0.00000 0.14116 0.13656 0.26011 D112 -0.10888 -0.00008 0.00000 0.03577 0.03662 -0.07226 D113 1.96538 0.00015 0.00000 0.08283 0.08422 2.04959 D114 2.27169 -0.00004 0.00000 0.13926 0.13477 2.40645 D115 2.03925 0.00005 0.00000 0.03387 0.03483 2.07408 D116 -2.19542 0.00013 0.00000 0.08170 0.08359 -2.11184 D117 -1.88911 -0.00006 0.00000 0.13814 0.13413 -1.75498 D118 -2.12155 0.00003 0.00000 0.03275 0.03420 -2.08735 Item Value Threshold Converged? Maximum Force 0.007246 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.157612 0.001800 NO RMS Displacement 0.025496 0.001200 NO Predicted change in Energy=-2.279756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692853 -0.694733 0.232892 2 1 0 -1.209624 -1.532385 -0.189039 3 6 0 0.686104 -0.705906 0.230395 4 1 0 1.188117 -1.551477 -0.193634 5 6 0 -1.407355 0.437621 0.586809 6 1 0 -0.997328 1.131572 1.288570 7 6 0 1.418461 0.415755 0.581578 8 1 0 1.020485 1.115986 1.284207 9 8 0 2.780230 0.510781 0.571272 10 8 0 -2.766835 0.555653 0.576805 11 6 0 1.147398 0.938938 -2.116478 12 6 0 -1.143329 0.968295 -2.107707 13 8 0 -0.006416 0.400243 -2.676460 14 8 0 -2.233215 0.767040 -2.551245 15 8 0 2.230384 0.711980 -2.566699 16 6 0 0.710964 1.747155 -0.956861 17 1 0 1.356068 2.508548 -0.579386 18 6 0 -0.679138 1.764865 -0.951890 19 1 0 -1.301678 2.540723 -0.566211 20 6 0 -3.616234 -0.462181 -0.013834 21 1 0 -3.393112 -0.588672 -1.058651 22 1 0 -3.510813 -1.396261 0.522534 23 1 0 -4.619200 -0.087687 0.102230 24 6 0 3.609466 -0.522703 -0.020890 25 1 0 3.478301 -1.458665 0.506552 26 1 0 3.388922 -0.634424 -1.067962 27 1 0 4.620335 -0.173556 0.105557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070859 0.000000 3 C 1.379004 2.110160 0.000000 4 H 2.110446 2.397821 1.070892 0.000000 5 C 1.384918 2.126491 2.411899 3.361857 0.000000 6 H 2.131326 3.053697 2.707398 3.764552 1.068718 7 C 2.410894 3.360942 1.384846 2.126974 2.825906 8 H 2.705457 3.762673 2.131108 3.054092 2.615522 9 O 3.691892 4.546596 2.445790 2.715293 4.188253 10 O 2.446047 2.715019 3.692468 4.547001 1.364631 11 C 3.402198 3.921481 2.902778 3.146610 3.753111 12 C 2.906372 3.152631 3.408298 3.930466 2.758938 13 O 3.183473 3.371947 3.186370 3.376469 3.551472 14 O 3.501559 3.451828 4.292961 4.758084 3.261586 15 O 4.285075 4.745956 3.495559 3.441075 4.822139 16 C 3.057618 3.877317 2.725381 3.419234 2.930029 17 H 3.888300 4.802529 3.381909 4.081766 3.644894 18 C 2.730113 3.425670 3.060456 3.880685 2.158580 19 H 3.387833 4.091570 3.889274 4.804581 2.400762 20 C 2.942977 2.639661 4.316152 4.929573 2.459586 21 H 2.995119 2.532675 4.279648 4.760558 2.775617 22 H 2.918379 2.412538 4.263338 4.755727 2.791378 23 H 3.975145 3.714458 5.342740 5.996261 3.290397 24 C 4.313230 4.926597 2.939856 2.636503 5.143930 25 H 4.249353 4.739822 2.905043 2.396626 5.241372 26 H 4.284477 4.767123 2.999345 2.539484 5.185733 27 H 5.340207 5.993465 3.972047 3.710567 6.077680 6 7 8 9 10 6 H 0.000000 7 C 2.616920 0.000000 8 H 2.017879 1.068829 0.000000 9 O 3.894849 1.365120 1.992800 0.000000 10 O 1.992347 4.187636 3.893352 5.547249 0.000000 11 C 4.028810 2.761648 3.407655 3.173872 4.766750 12 C 3.403333 3.755039 4.026039 4.772899 3.164278 13 O 4.151893 3.556027 4.153757 4.280816 4.269403 14 O 4.050244 4.824180 5.041728 5.911888 3.180272 15 O 5.045521 3.264753 4.056667 3.192127 5.905781 16 C 2.887761 2.154059 2.348736 2.854062 3.983327 17 H 3.305117 2.394057 2.350494 2.709857 4.706262 18 C 2.349886 2.927720 2.882689 3.982459 2.856148 19 H 2.349159 3.637590 3.293382 4.698564 2.719132 20 C 3.330912 5.145235 5.067020 6.496442 1.451317 21 H 3.769412 5.181743 5.279649 6.478858 2.091990 22 H 3.646142 5.252107 5.236812 6.573919 2.089597 23 H 4.001493 6.077547 5.886591 7.438396 2.017514 24 C 5.066939 2.458491 3.330376 1.451337 6.494406 25 H 5.229927 2.786041 3.643410 2.090505 6.562327 26 H 5.283103 2.776072 3.769102 2.090237 6.481889 27 H 5.887361 3.290271 4.001382 2.017720 7.438018 11 12 13 14 15 11 C 0.000000 12 C 2.290932 0.000000 13 O 1.391064 1.392384 0.000000 14 O 3.412788 1.193768 2.260277 0.000000 15 O 1.194599 3.414426 2.261084 4.463966 0.000000 16 C 1.479325 2.317212 2.299093 3.488678 2.443727 17 H 2.206778 3.309853 3.270937 4.450172 2.818065 18 C 2.318330 1.478482 2.299759 2.443101 3.490199 19 H 3.311648 2.207672 3.272997 2.820296 4.452158 20 C 5.392258 3.542009 4.567728 3.140411 6.486811 21 H 4.905999 2.930220 3.881362 2.326189 5.965703 22 H 5.840931 4.256087 5.073637 3.969918 6.851962 23 H 6.263408 4.252129 5.407122 3.669388 7.394555 24 C 3.548192 5.400643 4.580228 6.496388 3.147611 25 H 4.249929 5.838146 5.072510 6.850204 3.964072 26 H 2.932453 4.918442 3.896937 5.981025 2.324054 27 H 4.270407 6.278709 5.429152 7.410430 3.692829 16 17 18 19 20 16 C 0.000000 17 H 1.066942 0.000000 18 C 1.390224 2.198611 0.000000 19 H 2.198428 2.657973 1.066893 0.000000 20 C 4.949254 5.819697 3.803448 3.831413 0.000000 21 H 4.723335 5.690095 3.593910 3.796012 1.075837 22 H 5.467456 6.336268 4.492775 4.643866 1.082271 23 H 5.735762 6.550486 4.479643 4.285010 1.076874 24 C 3.798633 3.818142 4.948925 5.813888 7.225958 25 H 4.480738 4.628381 5.459167 6.324091 7.183050 26 H 3.585487 3.774847 4.724317 5.686390 7.086118 27 H 4.483418 4.279984 5.741088 6.548956 8.242490 21 22 23 24 25 21 H 0.000000 22 H 1.779382 0.000000 23 H 1.761227 1.765656 0.000000 24 C 7.079365 7.194220 8.241077 0.000000 25 H 7.100920 6.989411 8.222687 1.082324 0.000000 26 H 6.782195 7.121546 8.111614 1.075863 1.779454 27 H 8.108209 8.233132 9.239935 1.076916 1.765374 26 27 26 H 0.000000 27 H 1.762364 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.685126 1.267202 -0.739035 2 1 0 1.193818 1.149545 -1.673983 3 6 0 -0.693876 1.264890 -0.737990 4 1 0 -1.203998 1.145174 -1.671936 5 6 0 1.410382 1.225907 0.440073 6 1 0 1.007217 1.655554 1.331712 7 6 0 -1.415517 1.220719 0.443146 8 1 0 -1.010656 1.651248 1.333723 9 8 0 -2.776340 1.175739 0.541573 10 8 0 2.770904 1.180810 0.535803 11 6 0 -1.140862 -1.496892 0.035888 12 6 0 1.150044 -1.492285 0.045872 13 8 0 0.007582 -1.842542 -0.668855 14 8 0 2.237782 -1.840628 -0.301351 15 8 0 -2.226144 -1.848774 -0.318241 16 6 0 -0.696312 -0.671280 1.180066 17 1 0 -1.334068 -0.570502 2.029463 18 6 0 0.693898 -0.668782 1.185909 19 1 0 1.323869 -0.561703 2.040268 20 6 0 3.610440 0.964931 -0.628197 21 1 0 3.385639 0.021213 -1.093264 22 1 0 3.496526 1.781359 -1.329466 23 1 0 4.616928 0.952391 -0.245468 24 6 0 -3.615513 0.959158 -0.622583 25 1 0 -3.492873 1.768426 -1.330729 26 1 0 -3.396530 0.009580 -1.078466 27 1 0 -4.623004 0.959476 -0.242174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0334736 0.4934268 0.3870381 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8622826561 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630713640 A.U. after 14 cycles Convg = 0.3918D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070954 -0.000231605 0.000065220 2 1 -0.000008346 -0.000015528 -0.000166546 3 6 -0.000426338 -0.000094680 0.000160858 4 1 -0.000056302 0.000024212 -0.000083882 5 6 0.000211984 0.000412150 -0.000187440 6 1 -0.000008299 -0.000076858 0.000048321 7 6 0.000111047 0.000461960 -0.000087519 8 1 0.000044869 -0.000097422 -0.000005607 9 8 -0.000143175 0.000074469 -0.000115168 10 8 0.000000050 0.000122377 -0.000220720 11 6 0.000227189 0.000663409 0.000421139 12 6 0.000787041 0.000594063 0.000488429 13 8 -0.000004043 -0.000364476 -0.000279214 14 8 -0.001627315 -0.000456215 -0.000828699 15 8 0.000250989 -0.000410684 -0.000424919 16 6 -0.000029948 0.000055403 0.000547273 17 1 -0.000067569 0.000112008 -0.000053490 18 6 0.000643986 -0.000397084 0.000469931 19 1 -0.000024491 -0.000010384 -0.000135310 20 6 0.000083359 -0.000158968 -0.000071946 21 1 0.000241931 0.000045759 0.000361535 22 1 -0.000178825 -0.000118741 -0.000110726 23 1 -0.000028419 -0.000010834 0.000118474 24 6 -0.000049366 -0.000030196 -0.000198085 25 1 0.000171271 -0.000048714 -0.000065333 26 1 -0.000059781 -0.000052049 0.000335994 27 1 0.000009457 0.000008627 0.000017430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627315 RMS 0.000325966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001524469 RMS 0.000148828 Search for a saddle point. Step number 83 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 56 59 60 61 62 63 68 75 76 78 79 80 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06138 0.00028 0.00069 0.00121 0.00250 Eigenvalues --- 0.00271 0.00639 0.00925 0.01259 0.01415 Eigenvalues --- 0.01646 0.01727 0.01950 0.02038 0.02119 Eigenvalues --- 0.02466 0.02829 0.02894 0.03248 0.03748 Eigenvalues --- 0.03812 0.04221 0.04322 0.04688 0.04746 Eigenvalues --- 0.04848 0.05146 0.05267 0.05424 0.05608 Eigenvalues --- 0.06036 0.06085 0.07273 0.08446 0.08580 Eigenvalues --- 0.09542 0.10794 0.11004 0.11343 0.11907 Eigenvalues --- 0.12254 0.12701 0.14445 0.14614 0.14816 Eigenvalues --- 0.15488 0.16318 0.16684 0.17864 0.18239 Eigenvalues --- 0.21095 0.24322 0.27888 0.31867 0.33286 Eigenvalues --- 0.34409 0.34940 0.36557 0.36695 0.39077 Eigenvalues --- 0.40041 0.40066 0.40183 0.40389 0.40578 Eigenvalues --- 0.40671 0.40783 0.40964 0.41190 0.41662 Eigenvalues --- 0.45416 0.50574 0.54543 0.71016 0.80586 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D18 1 -0.53244 -0.52787 0.15499 -0.15425 0.14611 D33 D11 D8 D82 R28 1 -0.14440 0.14328 -0.13793 -0.13363 -0.12120 RFO step: Lambda0=1.130425940D-06 Lambda=-3.60329062D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00826203 RMS(Int)= 0.00023138 Iteration 2 RMS(Cart)= 0.00018565 RMS(Int)= 0.00010185 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02363 0.00008 0.00000 0.00009 0.00009 2.02371 R2 2.60594 -0.00018 0.00000 -0.00010 -0.00009 2.60585 R3 2.61712 -0.00003 0.00000 -0.00011 -0.00008 2.61703 R4 2.02369 -0.00001 0.00000 0.00002 0.00002 2.02371 R5 2.61698 0.00033 0.00000 0.00012 0.00010 2.61708 R6 2.01958 -0.00002 0.00000 0.00000 0.00000 2.01959 R7 2.57878 -0.00002 0.00000 0.00017 0.00017 2.57895 R8 4.07913 -0.00026 0.00000 -0.00035 -0.00031 4.07881 R9 2.01979 -0.00008 0.00000 -0.00017 -0.00017 2.01962 R10 2.57970 -0.00003 0.00000 -0.00027 -0.00023 2.57947 R11 4.07058 -0.00028 0.00000 -0.00028 -0.00016 4.07042 R12 2.74263 0.00014 0.00000 0.00054 0.00069 2.74332 R13 2.74259 0.00001 0.00000 0.00009 0.00011 2.74270 R14 2.62873 0.00035 0.00000 0.00281 0.00282 2.63155 R15 2.25746 0.00043 0.00000 0.00135 0.00173 2.25920 R16 2.79552 0.00012 0.00000 0.00087 0.00102 2.79654 R17 5.54153 -0.00006 0.00000 -0.00223 -0.00236 5.53918 R18 2.63122 0.00024 0.00000 -0.00061 -0.00056 2.63067 R19 2.25589 0.00152 0.00000 0.00306 0.00309 2.25899 R20 2.79393 0.00031 0.00000 0.00104 0.00107 2.79500 R21 5.53731 0.00006 0.00000 -0.00176 -0.00176 5.53555 R22 4.39586 -0.00011 0.00000 0.00043 0.00044 4.39630 R23 4.39182 0.00006 0.00000 0.01475 0.01489 4.40671 R24 2.01623 0.00002 0.00000 -0.00004 -0.00004 2.01619 R25 2.62714 -0.00005 0.00000 -0.00119 -0.00124 2.62590 R26 6.77559 0.00005 0.00000 0.00755 0.00720 6.78279 R27 2.01613 -0.00004 0.00000 -0.00006 -0.00006 2.01607 R28 6.79151 0.00021 0.00000 0.00177 0.00173 6.79324 R29 2.03304 -0.00023 0.00000 -0.00101 -0.00101 2.03203 R30 2.04520 0.00003 0.00000 0.00000 0.00000 2.04520 R31 2.03500 0.00004 0.00000 0.00004 0.00004 2.03503 R32 2.04530 -0.00001 0.00000 0.00008 0.00008 2.04537 R33 2.03309 -0.00024 0.00000 -0.00078 -0.00080 2.03229 R34 2.03508 0.00001 0.00000 -0.00006 -0.00006 2.03502 A1 2.06634 0.00005 0.00000 -0.00020 -0.00022 2.06612 A2 2.08437 0.00009 0.00000 0.00046 0.00043 2.08480 A3 2.12115 -0.00015 0.00000 -0.00057 -0.00053 2.12062 A4 2.06676 -0.00010 0.00000 -0.00061 -0.00061 2.06614 A5 2.11975 0.00010 0.00000 0.00093 0.00092 2.12067 A6 2.08523 -0.00001 0.00000 -0.00060 -0.00059 2.08464 A7 2.09530 0.00006 0.00000 0.00079 0.00080 2.09610 A8 2.19299 -0.00012 0.00000 -0.00079 -0.00080 2.19218 A9 1.71785 0.00001 0.00000 0.00037 0.00036 1.71821 A10 1.90802 0.00001 0.00000 0.00081 0.00082 1.90884 A11 1.51015 0.00001 0.00000 0.00086 0.00086 1.51101 A12 1.85217 0.00011 0.00000 -0.00270 -0.00271 1.84946 A13 2.09489 -0.00005 0.00000 -0.00011 -0.00012 2.09476 A14 2.19199 0.00004 0.00000 -0.00029 -0.00031 2.19168 A15 1.71713 -0.00005 0.00000 0.00165 0.00164 1.71877 A16 1.90794 0.00001 0.00000 0.00211 0.00217 1.91011 A17 1.51304 0.00007 0.00000 -0.00074 -0.00072 1.51232 A18 1.85378 -0.00002 0.00000 -0.00478 -0.00484 1.84895 A19 2.12171 0.00004 0.00000 -0.00048 -0.00051 2.12121 A20 2.12395 -0.00004 0.00000 -0.00125 -0.00125 2.12270 A21 2.12547 -0.00034 0.00000 -0.00232 -0.00222 2.12325 A22 1.85712 -0.00001 0.00000 -0.00072 -0.00078 1.85634 A23 2.17752 -0.00006 0.00000 -0.01525 -0.01525 2.16227 A24 2.30055 0.00035 0.00000 0.00301 0.00297 2.30352 A25 2.12342 -0.00025 0.00000 -0.00043 -0.00042 2.12300 A26 1.85748 -0.00012 0.00000 -0.00054 -0.00053 1.85695 A27 2.16082 0.00002 0.00000 -0.00370 -0.00371 2.15711 A28 2.30222 0.00036 0.00000 0.00095 0.00094 2.30316 A29 1.93354 -0.00002 0.00000 0.00018 0.00020 1.93374 A30 1.69639 0.00000 0.00000 -0.00238 -0.00247 1.69392 A31 1.56061 0.00007 0.00000 0.00141 0.00146 1.56207 A32 1.91106 -0.00007 0.00000 -0.00101 -0.00099 1.91008 A33 0.88442 0.00001 0.00000 -0.00576 -0.00586 0.87856 A34 2.08155 -0.00004 0.00000 0.00093 0.00088 2.08242 A35 1.88048 0.00003 0.00000 0.00000 0.00003 1.88052 A36 2.20709 0.00000 0.00000 -0.00004 -0.00002 2.20707 A37 1.60418 0.00004 0.00000 0.01208 0.01206 1.61624 A38 2.42705 -0.00005 0.00000 -0.01345 -0.01347 2.41358 A39 1.69115 -0.00006 0.00000 -0.00132 -0.00133 1.68982 A40 1.90927 0.00009 0.00000 0.00157 0.00157 1.91083 A41 1.56340 -0.00001 0.00000 -0.00031 -0.00029 1.56311 A42 0.88118 -0.00008 0.00000 -0.00236 -0.00237 0.87881 A43 1.87998 0.00011 0.00000 0.00101 0.00101 1.88098 A44 2.08427 -0.00007 0.00000 -0.00136 -0.00135 2.08292 A45 2.20683 -0.00006 0.00000 0.00021 0.00021 2.20705 A46 2.41380 0.00006 0.00000 -0.00236 -0.00236 2.41144 A47 1.61714 0.00000 0.00000 0.00207 0.00207 1.61921 A48 1.93511 -0.00001 0.00000 -0.00212 -0.00215 1.93297 A49 1.92473 0.00014 0.00000 0.00140 0.00142 1.92614 A50 1.83107 -0.00004 0.00000 0.00003 0.00003 1.83109 A51 1.93867 -0.00009 0.00000 0.00012 0.00012 1.93878 A52 1.91635 0.00007 0.00000 0.00076 0.00077 1.91712 A53 1.91500 -0.00006 0.00000 -0.00018 -0.00018 1.91482 A54 2.03136 0.00003 0.00000 0.00005 0.00005 2.03140 A55 0.73900 0.00042 0.00000 0.00077 0.00079 0.73979 A56 2.28900 0.00035 0.00000 -0.00428 -0.00433 2.28468 A57 1.62159 -0.00001 0.00000 -0.00004 -0.00002 1.62157 A58 1.92593 0.00006 0.00000 0.00049 0.00074 1.92667 A59 1.93255 0.00002 0.00000 0.00018 -0.00026 1.93229 A60 1.83128 0.00000 0.00000 0.00037 0.00041 1.83168 A61 1.93868 -0.00005 0.00000 -0.00099 -0.00098 1.93770 A62 1.91442 -0.00004 0.00000 0.00020 0.00016 1.91458 A63 1.91810 0.00000 0.00000 -0.00016 0.00003 1.91813 A64 2.03640 -0.00003 0.00000 -0.00234 -0.00252 2.03389 A65 0.74195 0.00019 0.00000 0.00028 0.00044 0.74240 A66 2.30454 0.00016 0.00000 -0.01746 -0.01802 2.28652 A67 1.62480 -0.00004 0.00000 -0.00261 -0.00243 1.62237 D1 0.00040 -0.00001 0.00000 -0.00017 -0.00014 0.00026 D2 2.97909 -0.00005 0.00000 -0.00219 -0.00219 2.97689 D3 -2.97904 0.00003 0.00000 0.00196 0.00202 -2.97702 D4 -0.00035 -0.00001 0.00000 -0.00006 -0.00003 -0.00038 D5 2.78227 0.00002 0.00000 -0.00041 -0.00040 2.78187 D6 0.12423 0.00014 0.00000 -0.00279 -0.00280 0.12143 D7 -1.91522 0.00004 0.00000 0.00092 0.00094 -1.91427 D8 -0.52312 -0.00003 0.00000 -0.00263 -0.00264 -0.52576 D9 3.10203 0.00009 0.00000 -0.00501 -0.00504 3.09698 D10 1.06258 0.00000 0.00000 -0.00129 -0.00130 1.06128 D11 0.52270 0.00002 0.00000 0.00126 0.00129 0.52399 D12 -3.10634 0.00002 0.00000 0.00628 0.00638 -3.09995 D13 -1.06590 -0.00003 0.00000 0.00117 0.00119 -1.06471 D14 -2.78349 -0.00003 0.00000 -0.00079 -0.00078 -2.78427 D15 -0.12934 -0.00003 0.00000 0.00423 0.00431 -0.12503 D16 1.91110 -0.00007 0.00000 -0.00087 -0.00088 1.91022 D17 -0.16812 0.00005 0.00000 0.00918 0.00919 -0.15893 D18 -2.86915 0.00015 0.00000 0.00696 0.00695 -2.86220 D19 1.80875 0.00009 0.00000 0.00675 0.00673 1.81549 D20 1.04144 -0.00001 0.00000 -0.00051 -0.00053 1.04091 D21 -0.90568 -0.00013 0.00000 -0.00148 -0.00149 -0.90717 D22 3.12881 -0.00009 0.00000 -0.00200 -0.00202 3.12680 D23 1.49182 -0.00009 0.00000 -0.00509 -0.00510 1.48672 D24 3.13374 0.00005 0.00000 0.00041 0.00040 3.13414 D25 1.18662 -0.00007 0.00000 -0.00056 -0.00055 1.18607 D26 -1.06207 -0.00002 0.00000 -0.00108 -0.00108 -1.06316 D27 -2.69907 -0.00003 0.00000 -0.00417 -0.00417 -2.70323 D28 -1.24500 0.00007 0.00000 0.00141 0.00140 -1.24360 D29 3.09106 -0.00005 0.00000 0.00044 0.00045 3.09151 D30 0.84237 0.00000 0.00000 -0.00008 -0.00008 0.84229 D31 -0.79463 -0.00001 0.00000 -0.00317 -0.00316 -0.79779 D32 0.17126 -0.00007 0.00000 -0.01234 -0.01235 0.15891 D33 2.86870 -0.00008 0.00000 -0.00822 -0.00817 2.86053 D34 -1.80545 -0.00001 0.00000 -0.01012 -0.01005 -1.81551 D35 -1.03209 -0.00008 0.00000 -0.00198 -0.00204 -1.03413 D36 -3.11665 -0.00005 0.00000 -0.00298 -0.00298 -3.11963 D37 0.91832 -0.00006 0.00000 -0.00329 -0.00334 0.91498 D38 -1.49433 -0.00005 0.00000 0.01179 0.01180 -1.48253 D39 -3.12436 -0.00004 0.00000 -0.00180 -0.00185 -3.12620 D40 1.07427 -0.00001 0.00000 -0.00280 -0.00278 1.07149 D41 -1.17395 -0.00002 0.00000 -0.00311 -0.00314 -1.17709 D42 2.69659 -0.00001 0.00000 0.01197 0.01199 2.70858 D43 1.25357 -0.00007 0.00000 -0.00360 -0.00371 1.24986 D44 -0.83098 -0.00004 0.00000 -0.00460 -0.00465 -0.83563 D45 -3.07920 -0.00005 0.00000 -0.00491 -0.00501 -3.08421 D46 0.79134 -0.00004 0.00000 0.01017 0.01012 0.80146 D47 -1.09378 0.00000 0.00000 -0.02338 -0.02349 -1.11727 D48 1.05992 0.00000 0.00000 -0.02418 -0.02440 1.03552 D49 3.12850 0.00001 0.00000 -0.02406 -0.02427 3.10424 D50 -1.04815 -0.00006 0.00000 0.00338 0.00340 -1.04474 D51 1.10648 -0.00009 0.00000 0.00304 0.00305 1.10953 D52 -3.11584 -0.00012 0.00000 0.00354 0.00356 -3.11228 D53 -2.98319 -0.00003 0.00000 -0.00163 -0.00162 -2.98480 D54 0.16829 0.00004 0.00000 0.00023 0.00024 0.16853 D55 2.27055 -0.00001 0.00000 -0.00607 -0.00619 2.26436 D56 1.87514 -0.00006 0.00000 -0.00190 -0.00191 1.87323 D57 -2.77824 0.00001 0.00000 -0.00147 -0.00149 -2.77972 D58 -0.10019 0.00001 0.00000 0.00015 0.00014 -0.10005 D59 -1.25518 0.00002 0.00000 0.00026 0.00027 -1.25491 D60 0.37463 0.00009 0.00000 0.00069 0.00069 0.37532 D61 3.05267 0.00008 0.00000 0.00231 0.00232 3.05499 D62 -2.06167 -0.00001 0.00000 -0.04045 -0.04056 -2.10223 D63 2.98366 -0.00002 0.00000 0.00067 0.00067 2.98433 D64 -0.16828 -0.00005 0.00000 -0.00040 -0.00042 -0.16870 D65 -2.27180 0.00007 0.00000 0.00108 0.00108 -2.27071 D66 -1.87126 -0.00004 0.00000 -0.00092 -0.00089 -1.87216 D67 0.09989 0.00006 0.00000 0.00053 0.00054 0.10043 D68 2.78144 0.00001 0.00000 0.00041 0.00042 2.78186 D69 1.25849 -0.00008 0.00000 -0.00216 -0.00215 1.25634 D70 -3.05354 0.00002 0.00000 -0.00071 -0.00072 -3.05426 D71 -0.37199 -0.00003 0.00000 -0.00083 -0.00084 -0.37283 D72 2.08596 -0.00012 0.00000 0.01256 0.01256 2.09852 D73 -0.00683 0.00000 0.00000 0.00242 0.00247 -0.00435 D74 -1.82624 -0.00002 0.00000 0.00281 0.00289 -1.82336 D75 1.81684 0.00003 0.00000 0.00346 0.00353 1.82037 D76 -0.91033 0.00004 0.00000 0.00327 0.00335 -0.90698 D77 1.81955 -0.00002 0.00000 -0.00073 -0.00075 1.81880 D78 0.00013 -0.00004 0.00000 -0.00033 -0.00033 -0.00020 D79 -2.63997 0.00001 0.00000 0.00031 0.00031 -2.63966 D80 0.91604 0.00003 0.00000 0.00012 0.00013 0.91617 D81 -1.82837 -0.00004 0.00000 0.00138 0.00134 -1.82703 D82 2.63540 -0.00006 0.00000 0.00177 0.00176 2.63715 D83 -0.00471 0.00000 0.00000 0.00242 0.00240 -0.00231 D84 -2.73188 0.00001 0.00000 0.00223 0.00222 -2.72966 D85 0.89800 -0.00004 0.00000 -0.00183 -0.00191 0.89609 D86 -0.92142 -0.00006 0.00000 -0.00143 -0.00150 -0.92291 D87 2.72166 0.00000 0.00000 -0.00079 -0.00086 2.72081 D88 -0.00551 0.00001 0.00000 -0.00098 -0.00103 -0.00654 D89 2.97221 -0.00013 0.00000 0.02015 0.02025 2.99246 D90 -0.53616 -0.00003 0.00000 -0.02662 -0.02676 -0.56293 D91 -1.78073 -0.00008 0.00000 0.01167 0.01173 -1.76900 D92 0.99408 0.00002 0.00000 -0.03509 -0.03528 0.95880 D93 1.69149 -0.00008 0.00000 0.01432 0.01443 1.70591 D94 -1.81689 0.00002 0.00000 -0.03244 -0.03258 -1.84947 D95 -2.98998 -0.00007 0.00000 -0.00648 -0.00647 -2.99645 D96 0.54806 -0.00005 0.00000 0.00775 0.00777 0.55582 D97 -1.70156 -0.00008 0.00000 -0.00399 -0.00400 -1.70556 D98 1.83647 -0.00006 0.00000 0.01023 0.01023 1.84671 D99 1.77027 -0.00005 0.00000 -0.00416 -0.00416 1.76611 D100 -0.97488 -0.00004 0.00000 0.01007 0.01007 -0.96480 D101 0.07490 0.00009 0.00000 -0.01044 -0.01044 0.06445 D102 -0.29147 -0.00019 0.00000 -0.01599 -0.01595 -0.30741 D103 0.06120 0.00011 0.00000 -0.00454 -0.00455 0.05666 D104 -2.07170 -0.00002 0.00000 -0.01082 -0.01083 -2.08252 D105 -2.43806 -0.00029 0.00000 -0.01637 -0.01633 -2.45439 D106 -2.08539 0.00000 0.00000 -0.00492 -0.00493 -2.09032 D107 2.09019 0.00008 0.00000 -0.01118 -0.01120 2.07899 D108 1.72383 -0.00020 0.00000 -0.01673 -0.01670 1.70713 D109 2.07649 0.00009 0.00000 -0.00529 -0.00530 2.07120 D110 -0.09674 0.00004 0.00000 0.04045 0.04057 -0.05617 D111 0.26011 0.00004 0.00000 0.05768 0.05717 0.31729 D112 -0.07226 0.00002 0.00000 0.02099 0.02104 -0.05122 D113 2.04959 0.00010 0.00000 0.04050 0.04064 2.09024 D114 2.40645 0.00010 0.00000 0.05774 0.05725 2.46370 D115 2.07408 0.00008 0.00000 0.02105 0.02111 2.09519 D116 -2.11184 0.00002 0.00000 0.03998 0.04021 -2.07163 D117 -1.75498 0.00003 0.00000 0.05722 0.05681 -1.69817 D118 -2.08735 0.00000 0.00000 0.02053 0.02068 -2.06667 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.060939 0.001800 NO RMS Displacement 0.008312 0.001200 NO Predicted change in Energy=-1.814262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693965 -0.694294 0.232852 2 1 0 -1.210319 -1.531140 -0.191296 3 6 0 0.684946 -0.705186 0.230551 4 1 0 1.186618 -1.549949 -0.195509 5 6 0 -1.408100 0.438130 0.587114 6 1 0 -0.999607 1.130996 1.290841 7 6 0 1.418136 0.415924 0.581963 8 1 0 1.021157 1.115486 1.285683 9 8 0 2.779646 0.511872 0.564654 10 8 0 -2.767513 0.557332 0.571516 11 6 0 1.150329 0.943748 -2.112896 12 6 0 -1.141589 0.969908 -2.105592 13 8 0 -0.004034 0.403176 -2.673653 14 8 0 -2.232425 0.766182 -2.550075 15 8 0 2.233527 0.714796 -2.564030 16 6 0 0.711553 1.751503 -0.953150 17 1 0 1.355091 2.513171 -0.573625 18 6 0 -0.677923 1.766883 -0.949119 19 1 0 -1.302180 2.541670 -0.564158 20 6 0 -3.614303 -0.464438 -0.016208 21 1 0 -3.382992 -0.598191 -1.057786 22 1 0 -3.514270 -1.394901 0.527433 23 1 0 -4.617566 -0.087767 0.090003 24 6 0 3.606611 -0.526729 -0.022604 25 1 0 3.496746 -1.452365 0.527526 26 1 0 3.364092 -0.664153 -1.061292 27 1 0 4.616438 -0.165159 0.073309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070904 0.000000 3 C 1.378955 2.110020 0.000000 4 H 2.110031 2.397014 1.070900 0.000000 5 C 1.384873 2.126750 2.411461 3.361178 0.000000 6 H 2.131769 3.054194 2.708042 3.765140 1.068719 7 C 2.411521 3.361215 1.384899 2.126669 2.826327 8 H 2.706547 3.763718 2.131005 3.053825 2.616886 9 O 3.692005 4.545897 2.445532 2.714165 4.188455 10 O 2.445580 2.714489 3.691840 4.545780 1.364719 11 C 3.403988 3.923044 2.902983 3.145825 3.753833 12 C 2.904867 3.150316 3.405837 3.926658 2.757622 13 O 3.182487 3.370282 3.183954 3.372469 3.550385 14 O 3.499219 3.447641 4.290437 4.753767 3.260228 15 O 4.286991 4.747017 3.496303 3.440201 4.823660 16 C 3.060066 3.879402 2.727118 3.420423 2.930920 17 H 3.890613 4.804577 3.384319 4.084152 3.645317 18 C 2.730330 3.425594 3.059437 3.878893 2.158415 19 H 3.387715 4.090873 3.888740 4.803266 2.400318 20 C 2.939939 2.635840 4.313049 4.925376 2.458854 21 H 2.984267 2.518275 4.268416 4.746651 2.771256 22 H 2.920915 2.417297 4.265824 4.758679 2.792762 23 H 3.972773 3.711036 5.340186 5.992332 3.290040 24 C 4.311413 4.923424 2.938037 2.633105 5.142959 25 H 4.268907 4.762286 2.924499 2.422601 5.256903 26 H 4.259524 4.736433 2.974621 2.505117 5.167793 27 H 5.339084 5.990577 3.971522 3.708581 6.076430 6 7 8 9 10 6 H 0.000000 7 C 2.619029 0.000000 8 H 2.020829 1.068738 0.000000 9 O 3.897873 1.364997 1.994121 0.000000 10 O 1.992991 4.188050 3.895586 5.547350 0.000000 11 C 4.030224 2.759091 3.405366 3.163932 4.764963 12 C 3.403213 3.752604 4.024848 4.766140 3.159233 13 O 4.151879 3.552712 4.151475 4.271688 4.265174 14 O 4.050378 4.822752 5.041908 5.906527 3.173999 15 O 5.048406 3.263657 4.055944 3.182466 5.904815 16 C 2.889393 2.153973 2.347923 2.849109 3.981778 17 H 3.306243 2.395371 2.349907 2.707440 4.704522 18 C 2.350586 2.926220 2.881931 3.977605 2.853372 19 H 2.350015 3.637651 3.294511 4.696339 2.715613 20 C 3.330229 5.143762 5.067402 6.494087 1.451373 21 H 3.766518 5.173783 5.274946 6.468590 2.090137 22 H 3.645062 5.254587 5.238996 6.576515 2.090646 23 H 4.002128 6.076630 5.888349 7.436640 2.017598 24 C 5.068572 2.458357 3.330624 1.451700 6.492890 25 H 5.241526 2.795369 3.646533 2.091372 6.578888 26 H 5.272282 2.766514 3.763609 2.090051 6.461786 27 H 5.890871 3.290216 4.004491 2.018315 7.435922 11 12 13 14 15 11 C 0.000000 12 C 2.292079 0.000000 13 O 1.392559 1.392089 0.000000 14 O 3.415505 1.195405 2.261144 0.000000 15 O 1.195516 3.415648 2.261813 4.466269 0.000000 16 C 1.479866 2.318005 2.300040 3.491136 2.446650 17 H 2.207798 3.310890 3.272525 4.452931 2.822678 18 C 2.318282 1.479048 2.299531 2.445596 3.491613 19 H 3.311608 2.207315 3.272356 2.821626 4.454007 20 C 5.392662 3.540789 4.566050 3.137594 6.486841 21 H 4.903247 2.929287 3.877000 2.326424 5.961375 22 H 5.847999 4.260839 5.079546 3.972966 6.858945 23 H 6.259824 4.245201 5.400324 3.658981 7.390905 24 C 3.544706 5.396680 4.574881 6.492616 3.144136 25 H 4.268356 5.857889 5.093725 6.871461 3.981210 26 H 2.931205 4.905291 3.883706 5.965177 2.331931 27 H 4.245360 6.260260 5.405328 7.393001 3.661714 16 17 18 19 20 16 C 0.000000 17 H 1.066920 0.000000 18 C 1.389567 2.197974 0.000000 19 H 2.197908 2.657441 1.066859 0.000000 20 C 4.949878 5.819944 3.804135 3.831820 0.000000 21 H 4.722003 5.688974 3.594827 3.798970 1.075304 22 H 5.472620 6.340034 4.496882 4.645589 1.082272 23 H 5.733288 6.548123 4.476638 4.281781 1.076893 24 C 3.799686 3.822820 4.947354 5.814170 7.221185 25 H 4.496050 4.639471 5.474659 6.338279 7.199907 26 H 3.589297 3.790685 4.718093 5.683180 7.059043 27 H 4.469378 4.269468 5.727862 6.539368 8.236667 21 22 23 24 25 21 H 0.000000 22 H 1.779016 0.000000 23 H 1.761285 1.765561 0.000000 24 C 7.066205 7.194665 8.236653 0.000000 25 H 7.111513 7.011251 8.239880 1.082366 0.000000 26 H 6.747408 7.097176 8.084836 1.075441 1.778543 27 H 8.090598 8.235709 9.234343 1.076886 1.765480 26 27 26 H 0.000000 27 H 1.762011 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.687363 1.268356 -0.736893 2 1 0 1.195645 1.149941 -1.672020 3 6 0 -0.691591 1.266856 -0.735615 4 1 0 -1.201366 1.147091 -1.669753 5 6 0 1.412151 1.224626 0.442362 6 1 0 1.010677 1.654920 1.334453 7 6 0 -1.414173 1.221102 0.444947 8 1 0 -1.010148 1.650888 1.336153 9 8 0 -2.774765 1.169732 0.541716 10 8 0 2.772582 1.172959 0.537322 11 6 0 -1.144126 -1.494381 0.037749 12 6 0 1.147942 -1.491306 0.044381 13 8 0 0.004715 -1.839326 -0.669640 14 8 0 2.236446 -1.839587 -0.306119 15 8 0 -2.229799 -1.845179 -0.319337 16 6 0 -0.696883 -0.671011 1.183192 17 1 0 -1.333073 -0.569752 2.033678 18 6 0 0.692679 -0.669360 1.186627 19 1 0 1.324356 -0.564633 2.039976 20 6 0 3.609440 0.963026 -0.629760 21 1 0 3.375924 0.025823 -1.102412 22 1 0 3.501429 1.786567 -1.323610 23 1 0 4.616204 0.939180 -0.248240 24 6 0 -3.611744 0.962257 -0.626127 25 1 0 -3.509816 1.790750 -1.315130 26 1 0 -3.371482 0.030030 -1.105500 27 1 0 -4.618134 0.929416 -0.244310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0349430 0.4934496 0.3874310 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.0248632367 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630722835 A.U. after 11 cycles Convg = 0.7085D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053409 0.000031860 0.000068036 2 1 -0.000002360 0.000031719 -0.000088126 3 6 -0.000073872 -0.000142663 0.000139406 4 1 -0.000023172 -0.000030452 0.000009460 5 6 -0.000016987 0.000370461 -0.000340758 6 1 0.000050239 -0.000062608 0.000019853 7 6 -0.000073812 0.000294988 -0.000365227 8 1 0.000150829 -0.000025612 0.000096163 9 8 0.000207866 -0.000295374 0.000172624 10 8 -0.000001077 -0.000091653 0.000201444 11 6 0.001012998 -0.000289203 -0.000514072 12 6 -0.001182141 -0.000068521 -0.000433599 13 8 0.000410211 0.000071678 0.000055588 14 8 0.001044759 0.000246421 0.000414708 15 8 -0.001411752 0.000340089 0.000645475 16 6 0.000363364 -0.000352772 0.000020966 17 1 -0.000032313 0.000032559 -0.000035532 18 6 -0.000349068 -0.000260023 -0.000000477 19 1 0.000012864 0.000015688 -0.000007914 20 6 0.000038938 0.000117182 0.000034620 21 1 0.000025585 -0.000128667 -0.000061007 22 1 -0.000016649 -0.000039324 -0.000009971 23 1 -0.000004984 -0.000010346 0.000035696 24 6 -0.000259513 0.000164417 0.000016907 25 1 -0.000078035 0.000073433 0.000046377 26 1 0.000191192 -0.000040239 -0.000084514 27 1 -0.000036519 0.000046961 -0.000036125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411752 RMS 0.000322643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001304138 RMS 0.000129429 Search for a saddle point. Step number 84 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 68 75 76 78 79 80 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06112 0.00041 0.00101 0.00150 0.00257 Eigenvalues --- 0.00291 0.00681 0.00921 0.01145 0.01395 Eigenvalues --- 0.01628 0.01721 0.01941 0.02021 0.02120 Eigenvalues --- 0.02459 0.02825 0.02895 0.03258 0.03728 Eigenvalues --- 0.03816 0.04225 0.04289 0.04679 0.04743 Eigenvalues --- 0.04849 0.05138 0.05254 0.05438 0.05611 Eigenvalues --- 0.06030 0.06096 0.07283 0.08382 0.08545 Eigenvalues --- 0.09555 0.10836 0.10997 0.11344 0.11905 Eigenvalues --- 0.12256 0.12699 0.14454 0.14619 0.14827 Eigenvalues --- 0.15471 0.16343 0.16681 0.17906 0.18263 Eigenvalues --- 0.21115 0.24377 0.27945 0.31877 0.33275 Eigenvalues --- 0.34382 0.34930 0.36549 0.36665 0.39086 Eigenvalues --- 0.40041 0.40064 0.40183 0.40390 0.40578 Eigenvalues --- 0.40671 0.40783 0.40964 0.41187 0.41659 Eigenvalues --- 0.45416 0.50570 0.54560 0.71125 0.80612 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D11 1 -0.53096 -0.52819 0.15576 -0.15317 0.14545 D18 D33 D8 D82 R28 1 0.14544 -0.14438 -0.13817 -0.13428 -0.12377 RFO step: Lambda0=2.896994386D-06 Lambda=-1.26588512D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310920 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02371 0.00001 0.00000 0.00005 0.00005 2.02376 R2 2.60585 -0.00005 0.00000 0.00054 0.00054 2.60639 R3 2.61703 -0.00002 0.00000 -0.00066 -0.00066 2.61637 R4 2.02371 0.00001 0.00000 0.00004 0.00004 2.02375 R5 2.61708 0.00009 0.00000 -0.00070 -0.00070 2.61638 R6 2.01959 -0.00001 0.00000 -0.00004 -0.00004 2.01955 R7 2.57895 -0.00002 0.00000 0.00003 0.00003 2.57898 R8 4.07881 -0.00018 0.00000 -0.00044 -0.00044 4.07838 R9 2.01962 -0.00001 0.00000 -0.00009 -0.00009 2.01953 R10 2.57947 -0.00001 0.00000 -0.00048 -0.00048 2.57899 R11 4.07042 -0.00004 0.00000 0.00785 0.00785 4.07827 R12 2.74332 -0.00025 0.00000 -0.00082 -0.00081 2.74251 R13 2.74270 0.00003 0.00000 -0.00031 -0.00030 2.74239 R14 2.63155 -0.00020 0.00000 -0.00023 -0.00023 2.63132 R15 2.25920 -0.00130 0.00000 -0.00155 -0.00155 2.25765 R16 2.79654 -0.00015 0.00000 -0.00115 -0.00115 2.79540 R17 5.53918 -0.00013 0.00000 0.00197 0.00196 5.54114 R18 2.63067 0.00021 0.00000 0.00041 0.00040 2.63107 R19 2.25899 -0.00095 0.00000 -0.00142 -0.00142 2.25757 R20 2.79500 -0.00007 0.00000 0.00039 0.00039 2.79538 R21 5.53555 -0.00012 0.00000 0.00564 0.00563 5.54118 R22 4.39630 0.00019 0.00000 0.00911 0.00911 4.40542 R23 4.40671 0.00015 0.00000 -0.00071 -0.00070 4.40601 R24 2.01619 -0.00001 0.00000 -0.00006 -0.00006 2.01613 R25 2.62590 0.00016 0.00000 -0.00041 -0.00041 2.62549 R26 6.78279 -0.00017 0.00000 0.00667 0.00666 6.78945 R27 2.01607 0.00000 0.00000 0.00004 0.00004 2.01611 R28 6.79324 -0.00012 0.00000 -0.00327 -0.00327 6.78997 R29 2.03203 0.00010 0.00000 0.00039 0.00039 2.03242 R30 2.04520 0.00003 0.00000 0.00011 0.00011 2.04531 R31 2.03503 0.00000 0.00000 0.00000 0.00000 2.03504 R32 2.04537 -0.00003 0.00000 -0.00006 -0.00006 2.04532 R33 2.03229 0.00000 0.00000 0.00017 0.00017 2.03246 R34 2.03502 -0.00002 0.00000 0.00001 0.00001 2.03503 A1 2.06612 -0.00003 0.00000 -0.00038 -0.00038 2.06574 A2 2.08480 -0.00005 0.00000 -0.00011 -0.00011 2.08469 A3 2.12062 0.00008 0.00000 0.00039 0.00039 2.12101 A4 2.06614 -0.00003 0.00000 -0.00046 -0.00046 2.06568 A5 2.12067 -0.00002 0.00000 0.00038 0.00038 2.12105 A6 2.08464 0.00004 0.00000 0.00005 0.00005 2.08468 A7 2.09610 -0.00001 0.00000 -0.00034 -0.00034 2.09576 A8 2.19218 -0.00004 0.00000 -0.00025 -0.00025 2.19193 A9 1.71821 -0.00001 0.00000 -0.00085 -0.00085 1.71735 A10 1.90884 0.00002 0.00000 0.00018 0.00018 1.90902 A11 1.51101 0.00004 0.00000 0.00026 0.00027 1.51127 A12 1.84946 0.00007 0.00000 0.00160 0.00160 1.85106 A13 2.09476 0.00001 0.00000 0.00100 0.00099 2.09576 A14 2.19168 0.00000 0.00000 0.00023 0.00023 2.19191 A15 1.71877 -0.00004 0.00000 -0.00138 -0.00138 1.71739 A16 1.91011 -0.00004 0.00000 -0.00099 -0.00099 1.90912 A17 1.51232 0.00006 0.00000 -0.00115 -0.00115 1.51118 A18 1.84895 0.00006 0.00000 0.00202 0.00202 1.85097 A19 2.12121 0.00000 0.00000 0.00049 0.00049 2.12170 A20 2.12270 -0.00001 0.00000 -0.00076 -0.00076 2.12194 A21 2.12325 0.00012 0.00000 0.00030 0.00030 2.12355 A22 1.85634 0.00004 0.00000 0.00017 0.00017 1.85651 A23 2.16227 -0.00006 0.00000 -0.00141 -0.00141 2.16086 A24 2.30352 -0.00016 0.00000 -0.00046 -0.00046 2.30306 A25 2.12300 0.00014 0.00000 0.00038 0.00038 2.12338 A26 1.85695 -0.00009 0.00000 -0.00030 -0.00030 1.85665 A27 2.15711 -0.00002 0.00000 0.00357 0.00357 2.16068 A28 2.30316 -0.00005 0.00000 -0.00008 -0.00007 2.30309 A29 1.93374 0.00005 0.00000 -0.00005 -0.00005 1.93369 A30 1.69392 -0.00001 0.00000 -0.00137 -0.00137 1.69255 A31 1.56207 0.00000 0.00000 -0.00063 -0.00062 1.56144 A32 1.91008 0.00003 0.00000 0.00023 0.00023 1.91031 A33 0.87856 -0.00002 0.00000 0.00018 0.00018 0.87875 A34 2.08242 -0.00002 0.00000 0.00045 0.00045 2.08287 A35 1.88052 0.00001 0.00000 0.00042 0.00042 1.88094 A36 2.20707 0.00001 0.00000 -0.00001 -0.00001 2.20706 A37 1.61624 0.00001 0.00000 0.00027 0.00026 1.61650 A38 2.41358 -0.00001 0.00000 -0.00027 -0.00027 2.41332 A39 1.68982 0.00002 0.00000 0.00258 0.00257 1.69239 A40 1.91083 -0.00002 0.00000 -0.00035 -0.00035 1.91048 A41 1.56311 0.00000 0.00000 -0.00159 -0.00159 1.56151 A42 0.87881 0.00000 0.00000 -0.00013 -0.00013 0.87868 A43 1.88098 -0.00001 0.00000 -0.00016 -0.00016 1.88083 A44 2.08292 -0.00002 0.00000 0.00000 0.00000 2.08292 A45 2.20705 0.00002 0.00000 0.00003 0.00003 2.20708 A46 2.41144 -0.00007 0.00000 0.00174 0.00174 2.41318 A47 1.61921 0.00004 0.00000 -0.00250 -0.00250 1.61671 A48 1.93297 -0.00003 0.00000 0.00095 0.00095 1.93391 A49 1.92614 0.00006 0.00000 -0.00010 -0.00011 1.92604 A50 1.83109 -0.00003 0.00000 0.00013 0.00013 1.83122 A51 1.93878 -0.00005 0.00000 -0.00095 -0.00095 1.93783 A52 1.91712 0.00008 0.00000 0.00023 0.00023 1.91735 A53 1.91482 -0.00002 0.00000 -0.00019 -0.00019 1.91463 A54 2.03140 0.00002 0.00000 0.00146 0.00146 2.03286 A55 0.73979 -0.00019 0.00000 0.00063 0.00063 0.74042 A56 2.28468 -0.00015 0.00000 0.00190 0.00189 2.28657 A57 1.62157 0.00002 0.00000 0.00075 0.00075 1.62232 A58 1.92667 -0.00004 0.00000 -0.00055 -0.00054 1.92613 A59 1.93229 0.00004 0.00000 0.00119 0.00118 1.93346 A60 1.83168 -0.00006 0.00000 -0.00032 -0.00032 1.83137 A61 1.93770 0.00001 0.00000 0.00021 0.00022 1.93792 A62 1.91458 0.00004 0.00000 0.00006 0.00006 1.91464 A63 1.91813 0.00001 0.00000 -0.00064 -0.00064 1.91749 A64 2.03389 -0.00001 0.00000 -0.00069 -0.00070 2.03319 A65 0.74240 -0.00030 0.00000 -0.00186 -0.00186 0.74054 A66 2.28652 -0.00025 0.00000 0.00073 0.00071 2.28723 A67 1.62237 0.00000 0.00000 0.00023 0.00023 1.62260 D1 0.00026 0.00000 0.00000 -0.00013 -0.00012 0.00014 D2 2.97689 -0.00001 0.00000 -0.00039 -0.00039 2.97650 D3 -2.97702 0.00001 0.00000 0.00059 0.00060 -2.97642 D4 -0.00038 0.00000 0.00000 0.00033 0.00033 -0.00005 D5 2.78187 0.00001 0.00000 0.00344 0.00344 2.78531 D6 0.12143 0.00010 0.00000 0.00447 0.00447 0.12590 D7 -1.91427 0.00004 0.00000 0.00320 0.00320 -1.91107 D8 -0.52576 0.00000 0.00000 0.00269 0.00269 -0.52307 D9 3.09698 0.00009 0.00000 0.00372 0.00371 3.10070 D10 1.06128 0.00003 0.00000 0.00245 0.00245 1.06373 D11 0.52399 0.00008 0.00000 -0.00107 -0.00107 0.52291 D12 -3.09995 -0.00002 0.00000 -0.00071 -0.00070 -3.10065 D13 -1.06471 0.00003 0.00000 0.00091 0.00091 -1.06380 D14 -2.78427 0.00006 0.00000 -0.00139 -0.00139 -2.78566 D15 -0.12503 -0.00004 0.00000 -0.00102 -0.00102 -0.12605 D16 1.91022 0.00001 0.00000 0.00060 0.00059 1.91081 D17 -0.15893 -0.00005 0.00000 -0.00304 -0.00303 -0.16196 D18 -2.86220 0.00004 0.00000 -0.00199 -0.00199 -2.86419 D19 1.81549 -0.00003 0.00000 -0.00292 -0.00292 1.81257 D20 1.04091 0.00000 0.00000 -0.00319 -0.00319 1.03772 D21 -0.90717 0.00001 0.00000 -0.00402 -0.00402 -0.91119 D22 3.12680 -0.00001 0.00000 -0.00325 -0.00325 3.12355 D23 1.48672 -0.00007 0.00000 -0.00133 -0.00132 1.48540 D24 3.13414 -0.00001 0.00000 -0.00351 -0.00351 3.13063 D25 1.18607 0.00000 0.00000 -0.00434 -0.00434 1.18172 D26 -1.06316 -0.00002 0.00000 -0.00357 -0.00357 -1.06672 D27 -2.70323 -0.00008 0.00000 -0.00164 -0.00164 -2.70488 D28 -1.24360 0.00003 0.00000 -0.00318 -0.00318 -1.24678 D29 3.09151 0.00003 0.00000 -0.00402 -0.00402 3.08749 D30 0.84229 0.00002 0.00000 -0.00324 -0.00324 0.83905 D31 -0.79779 -0.00004 0.00000 -0.00132 -0.00132 -0.79911 D32 0.15891 0.00005 0.00000 0.00260 0.00260 0.16151 D33 2.86053 -0.00003 0.00000 0.00337 0.00337 2.86391 D34 -1.81551 0.00005 0.00000 0.00254 0.00255 -1.81296 D35 -1.03413 -0.00004 0.00000 -0.00353 -0.00353 -1.03766 D36 -3.11963 -0.00002 0.00000 -0.00382 -0.00382 -3.12344 D37 0.91498 -0.00003 0.00000 -0.00359 -0.00359 0.91139 D38 -1.48253 0.00000 0.00000 -0.00296 -0.00296 -1.48550 D39 -3.12620 -0.00006 0.00000 -0.00435 -0.00435 -3.13056 D40 1.07149 -0.00004 0.00000 -0.00464 -0.00464 1.06685 D41 -1.17709 -0.00005 0.00000 -0.00441 -0.00441 -1.18150 D42 2.70858 -0.00002 0.00000 -0.00378 -0.00379 2.70479 D43 1.24986 -0.00004 0.00000 -0.00307 -0.00307 1.24679 D44 -0.83563 -0.00001 0.00000 -0.00336 -0.00336 -0.83899 D45 -3.08421 -0.00003 0.00000 -0.00313 -0.00313 -3.08734 D46 0.80146 0.00000 0.00000 -0.00250 -0.00251 0.79895 D47 -1.11727 -0.00010 0.00000 0.00496 0.00496 -1.11231 D48 1.03552 -0.00008 0.00000 0.00568 0.00568 1.04120 D49 3.10424 -0.00009 0.00000 0.00535 0.00534 3.10958 D50 -1.04474 0.00009 0.00000 0.00479 0.00479 -1.03995 D51 1.10953 0.00003 0.00000 0.00417 0.00417 1.11370 D52 -3.11228 0.00003 0.00000 0.00396 0.00396 -3.10831 D53 -2.98480 -0.00001 0.00000 0.00025 0.00025 -2.98455 D54 0.16853 0.00001 0.00000 -0.00036 -0.00036 0.16818 D55 2.26436 0.00004 0.00000 0.00232 0.00231 2.26668 D56 1.87323 0.00002 0.00000 -0.00014 -0.00014 1.87309 D57 -2.77972 0.00001 0.00000 -0.00157 -0.00157 -2.78129 D58 -0.10005 -0.00001 0.00000 0.00005 0.00005 -0.10000 D59 -1.25491 0.00004 0.00000 -0.00084 -0.00084 -1.25575 D60 0.37532 0.00003 0.00000 -0.00228 -0.00228 0.37304 D61 3.05499 0.00001 0.00000 -0.00066 -0.00066 3.05433 D62 -2.10223 -0.00010 0.00000 0.00616 0.00616 -2.09607 D63 2.98433 0.00002 0.00000 0.00043 0.00043 2.98476 D64 -0.16870 0.00000 0.00000 0.00054 0.00054 -0.16817 D65 -2.27071 0.00008 0.00000 0.00373 0.00374 -2.26698 D66 -1.87216 0.00000 0.00000 -0.00107 -0.00107 -1.87322 D67 0.10043 -0.00001 0.00000 -0.00046 -0.00046 0.09996 D68 2.78186 -0.00001 0.00000 -0.00069 -0.00069 2.78116 D69 1.25634 -0.00003 0.00000 -0.00094 -0.00094 1.25540 D70 -3.05426 -0.00004 0.00000 -0.00034 -0.00034 -3.05460 D71 -0.37283 -0.00004 0.00000 -0.00057 -0.00057 -0.37340 D72 2.09852 -0.00002 0.00000 -0.00124 -0.00125 2.09727 D73 -0.00435 0.00001 0.00000 0.00423 0.00423 -0.00013 D74 -1.82336 0.00000 0.00000 0.00150 0.00151 -1.82185 D75 1.82037 0.00001 0.00000 0.00177 0.00177 1.82214 D76 -0.90698 0.00000 0.00000 0.00558 0.00559 -0.90140 D77 1.81880 0.00002 0.00000 0.00295 0.00295 1.82175 D78 -0.00020 0.00000 0.00000 0.00023 0.00023 0.00003 D79 -2.63966 0.00001 0.00000 0.00050 0.00050 -2.63916 D80 0.91617 0.00001 0.00000 0.00431 0.00431 0.92049 D81 -1.82703 -0.00001 0.00000 0.00489 0.00489 -1.82214 D82 2.63715 -0.00003 0.00000 0.00217 0.00217 2.63932 D83 -0.00231 -0.00002 0.00000 0.00244 0.00244 0.00013 D84 -2.72966 -0.00002 0.00000 0.00625 0.00625 -2.72341 D85 0.89609 0.00001 0.00000 0.00490 0.00489 0.90098 D86 -0.92291 0.00000 0.00000 0.00218 0.00217 -0.92074 D87 2.72081 0.00001 0.00000 0.00244 0.00244 2.72325 D88 -0.00654 0.00000 0.00000 0.00625 0.00625 -0.00029 D89 2.99246 -0.00001 0.00000 0.00102 0.00101 2.99347 D90 -0.56293 0.00000 0.00000 0.00681 0.00680 -0.55613 D91 -1.76900 -0.00002 0.00000 -0.00001 0.00000 -1.76901 D92 0.95880 -0.00001 0.00000 0.00578 0.00578 0.96458 D93 1.70591 -0.00004 0.00000 -0.00001 0.00000 1.70591 D94 -1.84947 -0.00004 0.00000 0.00578 0.00579 -1.84369 D95 -2.99645 -0.00001 0.00000 0.00286 0.00286 -2.99359 D96 0.55582 0.00000 0.00000 0.00101 0.00101 0.55683 D97 -1.70556 0.00003 0.00000 -0.00005 -0.00006 -1.70562 D98 1.84671 0.00004 0.00000 -0.00191 -0.00191 1.84480 D99 1.76611 0.00002 0.00000 0.00286 0.00286 1.76897 D100 -0.96480 0.00003 0.00000 0.00101 0.00101 -0.96379 D101 0.06445 -0.00004 0.00000 -0.00169 -0.00169 0.06276 D102 -0.30741 0.00012 0.00000 -0.00083 -0.00083 -0.30825 D103 0.05666 0.00000 0.00000 -0.00157 -0.00157 0.05509 D104 -2.08252 -0.00006 0.00000 -0.00156 -0.00156 -2.08408 D105 -2.45439 0.00010 0.00000 -0.00070 -0.00070 -2.45509 D106 -2.09032 -0.00002 0.00000 -0.00144 -0.00144 -2.09176 D107 2.07899 -0.00005 0.00000 -0.00085 -0.00085 2.07814 D108 1.70713 0.00011 0.00000 0.00001 0.00001 1.70713 D109 2.07120 -0.00001 0.00000 -0.00073 -0.00073 2.07047 D110 -0.05617 0.00004 0.00000 -0.00779 -0.00779 -0.06396 D111 0.31729 -0.00021 0.00000 -0.01031 -0.01032 0.30697 D112 -0.05122 0.00001 0.00000 -0.00469 -0.00469 -0.05591 D113 2.09024 0.00003 0.00000 -0.00750 -0.00750 2.08274 D114 2.46370 -0.00022 0.00000 -0.01003 -0.01003 2.45367 D115 2.09519 0.00000 0.00000 -0.00440 -0.00440 2.09079 D116 -2.07163 0.00008 0.00000 -0.00771 -0.00771 -2.07934 D117 -1.69817 -0.00016 0.00000 -0.01024 -0.01024 -1.70841 D118 -2.06667 0.00006 0.00000 -0.00461 -0.00462 -2.07129 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.013279 0.001800 NO RMS Displacement 0.003109 0.001200 NO Predicted change in Energy=-4.894617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694812 -0.692873 0.232577 2 1 0 -1.211501 -1.528931 -0.192780 3 6 0 0.684375 -0.705028 0.230531 4 1 0 1.184926 -1.550012 -0.196459 5 6 0 -1.408261 0.439481 0.587078 6 1 0 -0.998252 1.132822 1.289421 7 6 0 1.418769 0.414560 0.582818 8 1 0 1.023103 1.115119 1.286209 9 8 0 2.780158 0.508815 0.566533 10 8 0 -2.767807 0.557786 0.574911 11 6 0 1.151957 0.947122 -2.112806 12 6 0 -1.140063 0.967385 -2.109183 13 8 0 0.000081 0.403819 -2.675728 14 8 0 -2.229164 0.761073 -2.554707 15 8 0 2.235900 0.721823 -2.561815 16 6 0 0.709462 1.753279 -0.954135 17 1 0 1.350793 2.515538 -0.572155 18 6 0 -0.679830 1.765600 -0.951932 19 1 0 -1.306335 2.539133 -0.568047 20 6 0 -3.614316 -0.464106 -0.012606 21 1 0 -3.382360 -0.600043 -1.053970 22 1 0 -3.515007 -1.394121 0.532050 23 1 0 -4.617614 -0.087211 0.092491 24 6 0 3.606466 -0.528362 -0.023101 25 1 0 3.491231 -1.456620 0.521428 26 1 0 3.369403 -0.659402 -1.063964 27 1 0 4.616805 -0.170143 0.079796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070929 0.000000 3 C 1.379242 2.110060 0.000000 4 H 2.110018 2.396523 1.070920 0.000000 5 C 1.384524 2.126391 2.411670 3.361047 0.000000 6 H 2.131234 3.054066 2.707430 3.764533 1.068698 7 C 2.411701 3.361106 1.384528 2.126382 2.827144 8 H 2.707436 3.764554 2.131227 3.054082 2.618550 9 O 3.692018 4.545581 2.445122 2.713981 4.189043 10 O 2.445128 2.714005 3.691999 4.545539 1.364738 11 C 3.406019 3.924701 2.905075 3.147881 3.755235 12 C 2.904917 3.147903 3.405848 3.924459 2.760514 13 O 3.184941 3.371718 3.184987 3.371660 3.553956 14 O 3.498163 3.443610 4.289022 4.749575 3.263145 15 O 4.289413 4.750031 3.498618 3.443935 4.824433 16 C 3.060054 3.878487 2.728981 3.422261 2.930214 17 H 3.889215 4.802812 3.385330 4.086240 3.642281 18 C 2.728988 3.422414 3.059947 3.878317 2.158183 19 H 3.385384 4.086437 3.889118 4.802663 2.398592 20 C 2.938699 2.634357 4.312297 4.923995 2.458204 21 H 2.981062 2.513385 4.266063 4.743191 2.769605 22 H 2.921461 2.418613 4.266213 4.758613 2.793475 23 H 3.971754 3.709655 5.339648 5.991056 3.289676 24 C 4.312009 4.923691 2.938393 2.633947 5.143591 25 H 4.264939 4.757207 2.920266 2.417256 5.254002 26 H 4.266143 4.743387 2.981136 2.513501 5.172964 27 H 5.339463 5.990806 3.971503 3.709198 6.077039 6 7 8 9 10 6 H 0.000000 7 C 2.618622 0.000000 8 H 2.021435 1.068689 0.000000 9 O 3.897221 1.364744 1.993183 0.000000 10 O 1.993117 4.189033 3.897122 5.548187 0.000000 11 C 4.029024 2.760652 3.405603 3.165756 4.768643 12 C 3.405582 3.755011 4.028623 4.768425 3.165704 13 O 4.153374 3.554000 4.153248 4.272249 4.272185 14 O 4.053475 4.824060 5.045317 5.907544 3.182133 15 O 5.045857 3.263560 4.053745 3.182476 5.907880 16 C 2.887005 2.158126 2.350481 2.854628 3.982284 17 H 3.300815 2.398477 2.349908 2.714154 4.702277 18 C 2.350630 2.929998 2.886587 3.982055 2.854770 19 H 2.350067 3.642046 3.300358 4.702009 2.714404 20 C 3.330052 5.143786 5.068188 6.493941 1.451212 21 H 3.765404 5.172942 5.275065 6.467783 2.090812 22 H 3.645971 5.255098 5.240180 6.576584 2.090475 23 H 4.002612 6.077016 5.889673 7.436867 2.017557 24 C 5.068103 2.458100 3.330028 1.451272 6.493742 25 H 5.239321 2.792880 3.645599 2.090596 6.575428 26 H 5.275120 2.769522 3.765284 2.090565 6.467828 27 H 5.889803 3.289733 4.002753 2.017715 7.436903 11 12 13 14 15 11 C 0.000000 12 C 2.292113 0.000000 13 O 1.392436 1.392303 0.000000 14 O 3.414948 1.194654 2.260931 0.000000 15 O 1.194697 3.415011 2.261193 4.465242 0.000000 16 C 1.479259 2.317867 2.299597 3.490248 2.445106 17 H 2.207503 3.311132 3.272430 4.452499 2.821272 18 C 2.317969 1.479254 2.299609 2.445076 3.490369 19 H 3.311191 2.207519 3.272401 2.821335 4.452545 20 C 5.396274 3.544959 4.572678 3.143563 6.490757 21 H 4.906616 2.932269 3.883135 2.331246 5.965381 22 H 5.852968 4.265346 5.087069 3.978231 6.864558 23 H 6.262678 4.248871 5.406223 3.664961 7.393952 24 C 3.545213 5.396159 4.572899 6.490474 3.144278 25 H 4.264899 5.851905 5.086371 6.863213 3.978424 26 H 2.932244 4.906547 3.883369 5.965234 2.331559 27 H 4.249819 6.263157 5.407078 7.394259 3.666391 16 17 18 19 20 16 C 0.000000 17 H 1.066889 0.000000 18 C 1.389349 2.197741 0.000000 19 H 2.197743 2.657236 1.066878 0.000000 20 C 4.949579 5.817532 3.803305 3.828151 0.000000 21 H 4.721345 5.686978 3.593097 3.794789 1.075510 22 H 5.473665 6.338825 4.497140 4.643160 1.082331 23 H 5.732414 6.545070 4.475474 4.277682 1.076894 24 C 3.803333 3.828165 4.949477 5.817397 7.221076 25 H 4.496551 4.642783 5.472773 6.337953 7.194379 26 H 3.592822 3.794326 4.721173 5.686747 7.065113 27 H 4.476147 4.278407 5.732880 6.545493 8.236888 21 22 23 24 25 21 H 0.000000 22 H 1.778655 0.000000 23 H 1.761596 1.765493 0.000000 24 C 7.064808 7.195353 8.236714 0.000000 25 H 7.103651 7.006525 8.234843 1.082336 0.000000 26 H 6.752031 7.105080 8.090564 1.075531 1.778726 27 H 8.090543 8.235838 9.234801 1.076891 1.765496 26 27 26 H 0.000000 27 H 1.761697 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.689603 1.267339 -0.735612 2 1 0 1.198234 1.147218 -1.670361 3 6 0 -0.689639 1.267351 -0.735557 4 1 0 -1.198289 1.147110 -1.670269 5 6 0 1.413576 1.223397 0.443726 6 1 0 1.010775 1.652463 1.335785 7 6 0 -1.413568 1.223362 0.443812 8 1 0 -1.010660 1.652243 1.335900 9 8 0 -2.774092 1.174361 0.539210 10 8 0 2.774095 1.174425 0.539106 11 6 0 -1.146112 -1.494591 0.040826 12 6 0 1.146001 -1.494423 0.040867 13 8 0 0.000064 -1.841366 -0.669743 14 8 0 2.232562 -1.843488 -0.312313 15 8 0 -2.232681 -1.843938 -0.312198 16 6 0 -0.694758 -0.671982 1.184417 17 1 0 -1.328743 -0.568221 2.036209 18 6 0 0.694591 -0.671886 1.184482 19 1 0 1.328493 -0.568148 2.036325 20 6 0 3.610645 0.964225 -0.627949 21 1 0 3.375927 0.028103 -1.102612 22 1 0 3.503931 1.788646 -1.321044 23 1 0 4.617395 0.938629 -0.246505 24 6 0 -3.610431 0.964700 -0.628167 25 1 0 -3.502594 1.788746 -1.321545 26 1 0 -3.376104 0.028135 -1.102195 27 1 0 -4.617406 0.940176 -0.247253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0334132 0.4934704 0.3871891 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8561292709 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630727548 A.U. after 11 cycles Convg = 0.7005D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023009 0.000010083 0.000012078 2 1 0.000001215 0.000003438 -0.000002273 3 6 0.000021365 0.000008058 -0.000007636 4 1 0.000001392 -0.000004410 0.000005838 5 6 0.000039200 -0.000026583 0.000017917 6 1 0.000001657 0.000004815 -0.000010697 7 6 -0.000044889 -0.000024087 -0.000001395 8 1 0.000005448 0.000004844 0.000000701 9 8 0.000033996 -0.000011839 -0.000007020 10 8 -0.000002861 0.000029557 -0.000039434 11 6 -0.000078894 0.000002718 0.000006147 12 6 0.000074941 -0.000001849 0.000039517 13 8 0.000095804 0.000004534 0.000005092 14 8 -0.000128394 -0.000006441 -0.000046519 15 8 0.000013480 -0.000022770 -0.000015823 16 6 -0.000011497 0.000023218 0.000030313 17 1 -0.000006137 -0.000000153 -0.000000841 18 6 0.000024939 0.000009945 -0.000010981 19 1 0.000001957 0.000003897 0.000004885 20 6 -0.000044587 -0.000036303 0.000014203 21 1 0.000024947 0.000029070 0.000010698 22 1 -0.000002489 -0.000004169 -0.000000828 23 1 -0.000003667 -0.000007468 -0.000000242 24 6 -0.000004827 0.000000295 -0.000016666 25 1 0.000002604 0.000005324 -0.000003058 26 1 0.000011625 -0.000000522 0.000017559 27 1 -0.000003319 0.000006797 -0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128394 RMS 0.000027539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108358 RMS 0.000011295 Search for a saddle point. Step number 85 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 68 75 76 78 79 80 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06100 0.00022 0.00067 0.00161 0.00264 Eigenvalues --- 0.00293 0.00695 0.00915 0.01076 0.01385 Eigenvalues --- 0.01622 0.01714 0.01939 0.02016 0.02119 Eigenvalues --- 0.02449 0.02810 0.02889 0.03259 0.03706 Eigenvalues --- 0.03807 0.04223 0.04275 0.04661 0.04741 Eigenvalues --- 0.04845 0.05133 0.05257 0.05447 0.05612 Eigenvalues --- 0.06021 0.06102 0.07292 0.08314 0.08517 Eigenvalues --- 0.09555 0.10841 0.10982 0.11351 0.11897 Eigenvalues --- 0.12254 0.12700 0.14462 0.14617 0.14829 Eigenvalues --- 0.15463 0.16350 0.16670 0.17912 0.18281 Eigenvalues --- 0.21111 0.24396 0.27985 0.31889 0.33284 Eigenvalues --- 0.34394 0.34951 0.36546 0.36676 0.39088 Eigenvalues --- 0.40041 0.40062 0.40183 0.40392 0.40578 Eigenvalues --- 0.40671 0.40784 0.40964 0.41186 0.41655 Eigenvalues --- 0.45417 0.50561 0.54559 0.71245 0.80612 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D18 1 0.52911 0.52875 -0.15596 0.15251 -0.14639 D11 D33 D8 D82 R28 1 -0.14621 0.14536 0.13829 0.13457 0.12093 RFO step: Lambda0=2.527894342D-09 Lambda=-1.40406680D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036934 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02376 0.00000 0.00000 -0.00001 -0.00001 2.02375 R2 2.60639 0.00001 0.00000 0.00003 0.00003 2.60642 R3 2.61637 -0.00001 0.00000 -0.00002 -0.00002 2.61635 R4 2.02375 0.00000 0.00000 0.00000 0.00000 2.02375 R5 2.61638 -0.00001 0.00000 -0.00001 -0.00001 2.61637 R6 2.01955 0.00000 0.00000 -0.00001 -0.00001 2.01953 R7 2.57898 0.00003 0.00000 0.00010 0.00010 2.57908 R8 4.07838 -0.00001 0.00000 -0.00004 -0.00004 4.07833 R9 2.01953 0.00000 0.00000 0.00001 0.00001 2.01954 R10 2.57899 0.00002 0.00000 0.00016 0.00016 2.57916 R11 4.07827 0.00000 0.00000 -0.00039 -0.00039 4.07788 R12 2.74251 -0.00001 0.00000 -0.00005 -0.00005 2.74245 R13 2.74239 0.00002 0.00000 0.00013 0.00013 2.74252 R14 2.63132 -0.00005 0.00000 -0.00035 -0.00035 2.63097 R15 2.25765 0.00002 0.00000 0.00007 0.00007 2.25772 R16 2.79540 0.00000 0.00000 0.00007 0.00007 2.79547 R17 5.54114 0.00001 0.00000 0.00026 0.00026 5.54140 R18 2.63107 0.00004 0.00000 0.00028 0.00028 2.63135 R19 2.25757 0.00011 0.00000 0.00013 0.00014 2.25770 R20 2.79538 0.00001 0.00000 0.00002 0.00002 2.79540 R21 5.54118 0.00002 0.00000 -0.00060 -0.00060 5.54059 R22 4.40542 -0.00002 0.00000 0.00020 0.00020 4.40562 R23 4.40601 -0.00001 0.00000 -0.00059 -0.00059 4.40542 R24 2.01613 0.00000 0.00000 -0.00001 -0.00001 2.01612 R25 2.62549 -0.00002 0.00000 0.00000 0.00000 2.62549 R26 6.78945 0.00001 0.00000 -0.00018 -0.00018 6.78927 R27 2.01611 0.00000 0.00000 0.00000 0.00000 2.01611 R28 6.78997 0.00001 0.00000 0.00045 0.00045 6.79042 R29 2.03242 0.00000 0.00000 -0.00004 -0.00004 2.03238 R30 2.04531 0.00000 0.00000 -0.00001 -0.00001 2.04530 R31 2.03504 0.00000 0.00000 -0.00001 -0.00001 2.03503 R32 2.04532 -0.00001 0.00000 0.00000 0.00000 2.04532 R33 2.03246 -0.00002 0.00000 -0.00006 -0.00006 2.03240 R34 2.03503 0.00000 0.00000 0.00001 0.00001 2.03504 A1 2.06574 0.00000 0.00000 -0.00003 -0.00003 2.06571 A2 2.08469 0.00000 0.00000 -0.00002 -0.00002 2.08467 A3 2.12101 0.00000 0.00000 0.00002 0.00002 2.12104 A4 2.06568 0.00000 0.00000 0.00002 0.00002 2.06570 A5 2.12105 -0.00001 0.00000 -0.00007 -0.00007 2.12098 A6 2.08468 0.00000 0.00000 0.00005 0.00005 2.08473 A7 2.09576 0.00000 0.00000 0.00008 0.00008 2.09584 A8 2.19193 0.00000 0.00000 -0.00003 -0.00003 2.19190 A9 1.71735 0.00001 0.00000 0.00024 0.00024 1.71760 A10 1.90902 0.00000 0.00000 0.00007 0.00007 1.90909 A11 1.51127 -0.00001 0.00000 -0.00019 -0.00019 1.51108 A12 1.85106 -0.00001 0.00000 -0.00034 -0.00034 1.85073 A13 2.09576 0.00000 0.00000 0.00005 0.00005 2.09581 A14 2.19191 0.00000 0.00000 -0.00004 -0.00004 2.19186 A15 1.71739 0.00001 0.00000 0.00011 0.00011 1.71750 A16 1.90912 0.00000 0.00000 -0.00008 -0.00008 1.90904 A17 1.51118 0.00000 0.00000 0.00009 0.00009 1.51126 A18 1.85097 0.00000 0.00000 -0.00003 -0.00003 1.85094 A19 2.12170 0.00000 0.00000 0.00009 0.00009 2.12179 A20 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A21 2.12355 -0.00002 0.00000 -0.00007 -0.00007 2.12348 A22 1.85651 0.00001 0.00000 0.00012 0.00012 1.85663 A23 2.16086 0.00000 0.00000 0.00057 0.00057 2.16143 A24 2.30306 0.00001 0.00000 -0.00005 -0.00005 2.30301 A25 2.12338 0.00001 0.00000 0.00009 0.00009 2.12346 A26 1.85665 -0.00001 0.00000 -0.00010 -0.00010 1.85654 A27 2.16068 0.00001 0.00000 -0.00088 -0.00088 2.15980 A28 2.30309 0.00000 0.00000 0.00002 0.00002 2.30311 A29 1.93369 0.00000 0.00000 0.00001 0.00001 1.93369 A30 1.69255 0.00000 0.00000 0.00004 0.00004 1.69259 A31 1.56144 0.00000 0.00000 -0.00001 -0.00001 1.56144 A32 1.91031 0.00000 0.00000 0.00005 0.00005 1.91036 A33 0.87875 0.00000 0.00000 0.00014 0.00014 0.87888 A34 2.08287 0.00000 0.00000 0.00003 0.00003 2.08291 A35 1.88094 0.00000 0.00000 -0.00008 -0.00008 1.88086 A36 2.20706 0.00000 0.00000 0.00001 0.00001 2.20707 A37 1.61650 0.00000 0.00000 -0.00042 -0.00042 1.61609 A38 2.41332 0.00001 0.00000 0.00046 0.00046 2.41377 A39 1.69239 0.00000 0.00000 -0.00028 -0.00028 1.69211 A40 1.91048 0.00000 0.00000 -0.00004 -0.00004 1.91044 A41 1.56151 0.00000 0.00000 0.00020 0.00020 1.56172 A42 0.87868 0.00000 0.00000 -0.00020 -0.00020 0.87848 A43 1.88083 0.00000 0.00000 0.00005 0.00005 1.88088 A44 2.08292 0.00000 0.00000 0.00003 0.00003 2.08295 A45 2.20708 0.00000 0.00000 -0.00004 -0.00004 2.20704 A46 2.41318 0.00000 0.00000 -0.00065 -0.00065 2.41253 A47 1.61671 0.00000 0.00000 0.00068 0.00068 1.61738 A48 1.93391 -0.00002 0.00000 -0.00031 -0.00031 1.93360 A49 1.92604 0.00001 0.00000 0.00007 0.00007 1.92611 A50 1.83122 0.00001 0.00000 0.00007 0.00007 1.83129 A51 1.93783 0.00001 0.00000 0.00009 0.00009 1.93792 A52 1.91735 0.00000 0.00000 0.00002 0.00002 1.91738 A53 1.91463 0.00000 0.00000 0.00007 0.00007 1.91470 A54 2.03286 0.00001 0.00000 -0.00008 -0.00008 2.03278 A55 0.74042 0.00002 0.00000 -0.00004 -0.00004 0.74038 A56 2.28657 0.00002 0.00000 -0.00072 -0.00072 2.28585 A57 1.62232 0.00001 0.00000 -0.00002 -0.00002 1.62231 A58 1.92613 0.00000 0.00000 0.00003 0.00003 1.92616 A59 1.93346 0.00000 0.00000 0.00003 0.00003 1.93350 A60 1.83137 0.00000 0.00000 -0.00006 -0.00006 1.83131 A61 1.93792 0.00000 0.00000 0.00004 0.00004 1.93796 A62 1.91464 0.00000 0.00000 -0.00002 -0.00002 1.91462 A63 1.91749 0.00000 0.00000 -0.00003 -0.00003 1.91746 A64 2.03319 0.00000 0.00000 -0.00003 -0.00003 2.03317 A65 0.74054 0.00000 0.00000 0.00003 0.00003 0.74057 A66 2.28723 0.00001 0.00000 0.00037 0.00037 2.28759 A67 1.62260 0.00000 0.00000 -0.00007 -0.00007 1.62254 D1 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005 D2 2.97650 0.00000 0.00000 -0.00006 -0.00006 2.97644 D3 -2.97642 0.00000 0.00000 0.00008 0.00008 -2.97634 D4 -0.00005 0.00001 0.00000 0.00011 0.00011 0.00006 D5 2.78531 0.00001 0.00000 -0.00006 -0.00006 2.78525 D6 0.12590 0.00000 0.00000 -0.00039 -0.00039 0.12551 D7 -1.91107 0.00000 0.00000 -0.00013 -0.00013 -1.91120 D8 -0.52307 0.00000 0.00000 -0.00023 -0.00023 -0.52330 D9 3.10070 -0.00001 0.00000 -0.00056 -0.00056 3.10014 D10 1.06373 -0.00001 0.00000 -0.00030 -0.00030 1.06343 D11 0.52291 0.00000 0.00000 0.00014 0.00014 0.52305 D12 -3.10065 0.00001 0.00000 -0.00006 -0.00006 -3.10071 D13 -1.06380 0.00000 0.00000 -0.00003 -0.00003 -1.06383 D14 -2.78566 0.00000 0.00000 0.00017 0.00017 -2.78549 D15 -0.12605 0.00001 0.00000 -0.00003 -0.00003 -0.12608 D16 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 D17 -0.16196 0.00001 0.00000 0.00077 0.00077 -0.16119 D18 -2.86419 0.00000 0.00000 0.00046 0.00046 -2.86372 D19 1.81257 0.00001 0.00000 0.00078 0.00078 1.81335 D20 1.03772 0.00000 0.00000 0.00041 0.00041 1.03813 D21 -0.91119 0.00000 0.00000 0.00049 0.00049 -0.91070 D22 3.12355 0.00000 0.00000 0.00045 0.00045 3.12400 D23 1.48540 0.00000 0.00000 -0.00028 -0.00028 1.48512 D24 3.13063 0.00000 0.00000 0.00048 0.00048 3.13111 D25 1.18172 0.00000 0.00000 0.00055 0.00055 1.18227 D26 -1.06672 0.00000 0.00000 0.00051 0.00051 -1.06621 D27 -2.70488 0.00001 0.00000 -0.00021 -0.00021 -2.70509 D28 -1.24678 0.00000 0.00000 0.00048 0.00048 -1.24631 D29 3.08749 0.00000 0.00000 0.00055 0.00055 3.08805 D30 0.83905 0.00000 0.00000 0.00052 0.00052 0.83956 D31 -0.79911 0.00001 0.00000 -0.00021 -0.00021 -0.79932 D32 0.16151 0.00000 0.00000 0.00018 0.00018 0.16169 D33 2.86391 0.00001 0.00000 0.00003 0.00003 2.86393 D34 -1.81296 0.00000 0.00000 0.00008 0.00009 -1.81288 D35 -1.03766 0.00000 0.00000 0.00040 0.00040 -1.03727 D36 -3.12344 0.00000 0.00000 0.00036 0.00036 -3.12308 D37 0.91139 0.00000 0.00000 0.00033 0.00033 0.91173 D38 -1.48550 -0.00001 0.00000 -0.00019 -0.00019 -1.48568 D39 -3.13056 0.00000 0.00000 0.00033 0.00033 -3.13023 D40 1.06685 0.00000 0.00000 0.00029 0.00029 1.06714 D41 -1.18150 0.00000 0.00000 0.00027 0.00027 -1.18123 D42 2.70479 -0.00001 0.00000 -0.00025 -0.00025 2.70454 D43 1.24679 0.00000 0.00000 0.00039 0.00039 1.24718 D44 -0.83899 0.00000 0.00000 0.00035 0.00035 -0.83864 D45 -3.08734 0.00000 0.00000 0.00033 0.00033 -3.08701 D46 0.79895 -0.00001 0.00000 -0.00019 -0.00019 0.79876 D47 -1.11231 0.00000 0.00000 0.00018 0.00018 -1.11212 D48 1.04120 0.00000 0.00000 0.00028 0.00028 1.04148 D49 3.10958 0.00000 0.00000 0.00022 0.00022 3.10980 D50 -1.03995 -0.00001 0.00000 0.00017 0.00018 -1.03978 D51 1.11370 -0.00001 0.00000 0.00012 0.00012 1.11382 D52 -3.10831 -0.00001 0.00000 0.00027 0.00027 -3.10804 D53 -2.98455 0.00000 0.00000 -0.00004 -0.00004 -2.98459 D54 0.16818 0.00000 0.00000 0.00004 0.00004 0.16822 D55 2.26668 0.00001 0.00000 0.00028 0.00028 2.26695 D56 1.87309 0.00000 0.00000 0.00008 0.00008 1.87317 D57 -2.78129 0.00000 0.00000 0.00010 0.00010 -2.78120 D58 -0.10000 0.00000 0.00000 0.00003 0.00003 -0.09998 D59 -1.25575 0.00000 0.00000 0.00017 0.00017 -1.25559 D60 0.37304 0.00000 0.00000 0.00018 0.00018 0.37323 D61 3.05433 0.00000 0.00000 0.00011 0.00011 3.05445 D62 -2.09607 -0.00001 0.00000 0.00064 0.00064 -2.09543 D63 2.98476 -0.00001 0.00000 -0.00018 -0.00018 2.98458 D64 -0.16817 0.00000 0.00000 -0.00008 -0.00008 -0.16825 D65 -2.26698 0.00000 0.00000 0.00003 0.00003 -2.26695 D66 -1.87322 0.00000 0.00000 0.00024 0.00024 -1.87299 D67 0.09996 0.00000 0.00000 0.00010 0.00010 0.10006 D68 2.78116 0.00000 0.00000 0.00016 0.00016 2.78132 D69 1.25540 0.00001 0.00000 0.00035 0.00035 1.25575 D70 -3.05460 0.00001 0.00000 0.00021 0.00021 -3.05439 D71 -0.37340 0.00001 0.00000 0.00027 0.00027 -0.37313 D72 2.09727 -0.00001 0.00000 0.00130 0.00130 2.09857 D73 -0.00013 0.00000 0.00000 -0.00044 -0.00044 -0.00056 D74 -1.82185 0.00000 0.00000 -0.00012 -0.00012 -1.82197 D75 1.82214 0.00000 0.00000 -0.00022 -0.00022 1.82192 D76 -0.90140 0.00000 0.00000 -0.00035 -0.00035 -0.90175 D77 1.82175 0.00000 0.00000 -0.00041 -0.00041 1.82134 D78 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D79 -2.63916 0.00000 0.00000 -0.00019 -0.00019 -2.63935 D80 0.92049 0.00000 0.00000 -0.00033 -0.00033 0.92016 D81 -1.82214 0.00000 0.00000 -0.00048 -0.00048 -1.82262 D82 2.63932 0.00000 0.00000 -0.00017 -0.00017 2.63916 D83 0.00013 0.00000 0.00000 -0.00026 -0.00026 -0.00014 D84 -2.72341 0.00000 0.00000 -0.00040 -0.00040 -2.72381 D85 0.90098 0.00000 0.00000 -0.00036 -0.00036 0.90062 D86 -0.92074 0.00000 0.00000 -0.00005 -0.00005 -0.92079 D87 2.72325 0.00000 0.00000 -0.00014 -0.00014 2.72311 D88 -0.00029 0.00000 0.00000 -0.00028 -0.00028 -0.00057 D89 2.99347 -0.00001 0.00000 -0.00092 -0.00092 2.99255 D90 -0.55613 -0.00001 0.00000 0.00021 0.00021 -0.55592 D91 -1.76901 -0.00001 0.00000 -0.00057 -0.00057 -1.76958 D92 0.96458 0.00000 0.00000 0.00056 0.00056 0.96514 D93 1.70591 -0.00001 0.00000 -0.00068 -0.00068 1.70524 D94 -1.84369 0.00000 0.00000 0.00046 0.00046 -1.84323 D95 -2.99359 0.00000 0.00000 -0.00114 -0.00114 -2.99473 D96 0.55683 0.00000 0.00000 0.00076 0.00076 0.55759 D97 -1.70562 -0.00001 0.00000 -0.00074 -0.00074 -1.70636 D98 1.84480 0.00000 0.00000 0.00116 0.00116 1.84596 D99 1.76897 -0.00001 0.00000 -0.00082 -0.00082 1.76815 D100 -0.96379 0.00000 0.00000 0.00108 0.00108 -0.96272 D101 0.06276 0.00001 0.00000 -0.00109 -0.00109 0.06167 D102 -0.30825 -0.00002 0.00000 -0.00184 -0.00184 -0.31009 D103 0.05509 0.00000 0.00000 -0.00043 -0.00043 0.05466 D104 -2.08408 0.00001 0.00000 -0.00102 -0.00102 -2.08510 D105 -2.45509 -0.00002 0.00000 -0.00178 -0.00178 -2.45687 D106 -2.09176 0.00001 0.00000 -0.00036 -0.00036 -2.09212 D107 2.07814 0.00001 0.00000 -0.00118 -0.00118 2.07696 D108 1.70713 -0.00002 0.00000 -0.00193 -0.00193 1.70520 D109 2.07047 0.00001 0.00000 -0.00052 -0.00052 2.06995 D110 -0.06396 0.00000 0.00000 -0.00060 -0.00060 -0.06456 D111 0.30697 0.00000 0.00000 -0.00106 -0.00106 0.30591 D112 -0.05591 0.00000 0.00000 -0.00020 -0.00020 -0.05611 D113 2.08274 0.00000 0.00000 -0.00051 -0.00051 2.08222 D114 2.45367 0.00000 0.00000 -0.00097 -0.00097 2.45270 D115 2.09079 0.00000 0.00000 -0.00011 -0.00011 2.09068 D116 -2.07934 0.00000 0.00000 -0.00053 -0.00053 -2.07987 D117 -1.70841 0.00000 0.00000 -0.00098 -0.00098 -1.70939 D118 -2.07129 0.00000 0.00000 -0.00012 -0.00012 -2.07141 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002177 0.001800 NO RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-6.889137D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694795 -0.692924 0.232718 2 1 0 -1.211478 -1.528999 -0.192597 3 6 0 0.684407 -0.705083 0.230603 4 1 0 1.184959 -1.550107 -0.196311 5 6 0 -1.408246 0.439472 0.587028 6 1 0 -0.998387 1.132896 1.289367 7 6 0 1.418741 0.414575 0.582776 8 1 0 1.023152 1.115137 1.286218 9 8 0 2.780215 0.508845 0.566489 10 8 0 -2.767830 0.557907 0.574295 11 6 0 1.151556 0.946705 -2.112787 12 6 0 -1.140428 0.967780 -2.108847 13 8 0 -0.000374 0.403755 -2.675477 14 8 0 -2.229713 0.761932 -2.554326 15 8 0 2.235398 0.720948 -2.561909 16 6 0 0.709559 1.753145 -0.954073 17 1 0 1.351166 2.515275 -0.572320 18 6 0 -0.679732 1.765862 -0.951677 19 1 0 -1.305930 2.539563 -0.567625 20 6 0 -3.614269 -0.464344 -0.012863 21 1 0 -3.381601 -0.600887 -1.053965 22 1 0 -3.515389 -1.393997 0.532478 23 1 0 -4.617566 -0.087213 0.091339 24 6 0 3.606618 -0.528201 -0.023172 25 1 0 3.491324 -1.456565 0.521160 26 1 0 3.369830 -0.659024 -1.064091 27 1 0 4.616920 -0.169949 0.080023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070923 0.000000 3 C 1.379257 2.110051 0.000000 4 H 2.110047 2.396533 1.070922 0.000000 5 C 1.384511 2.126362 2.411688 3.361065 0.000000 6 H 2.131266 3.054065 2.707571 3.764670 1.068691 7 C 2.411665 3.361062 1.384524 2.126407 2.827100 8 H 2.707450 3.764561 2.131260 3.054111 2.618604 9 O 3.692065 4.545617 2.445169 2.714035 4.189085 10 O 2.445144 2.713952 3.692046 4.545557 1.364792 11 C 3.405699 3.924306 2.904843 3.147708 3.754847 12 C 2.905074 3.148169 3.406100 3.924917 2.760177 13 O 3.184732 3.371498 3.184925 3.371773 3.553493 14 O 3.498599 3.444261 4.289529 4.750342 3.262958 15 O 4.288940 4.749406 3.498180 3.443424 4.824020 16 C 3.060055 3.878492 2.728915 3.422233 2.930158 17 H 3.889291 4.802863 3.385256 4.086116 3.642444 18 C 2.729221 3.422728 3.060103 3.878570 2.158160 19 H 3.385707 4.086902 3.889259 4.802895 2.398765 20 C 2.938688 2.634236 4.312290 4.923933 2.458311 21 H 2.980428 2.512524 4.265371 4.742368 2.769357 22 H 2.921834 2.419083 4.266616 4.759072 2.793678 23 H 3.971777 3.709556 5.339670 5.991001 3.289809 24 C 4.312165 4.923856 2.938539 2.634142 5.143695 25 H 4.264966 4.757210 2.920262 2.417196 5.254054 26 H 4.266619 4.743917 2.981586 2.514107 5.173287 27 H 5.339581 5.990957 3.971612 3.709387 6.077094 6 7 8 9 10 6 H 0.000000 7 C 2.618733 0.000000 8 H 2.021620 1.068694 0.000000 9 O 3.897413 1.364831 1.993205 0.000000 10 O 1.993205 4.189032 3.897291 5.548267 0.000000 11 C 4.028843 2.760545 3.405597 3.165876 4.767930 12 C 3.405187 3.755025 4.028555 4.768594 3.164757 13 O 4.153030 3.553901 4.153155 4.272360 4.271251 14 O 4.053117 4.824240 5.045361 5.907870 3.181111 15 O 5.045730 3.263409 4.053764 3.182560 5.907169 16 C 2.887007 2.157919 2.350383 2.854471 3.982051 17 H 3.301098 2.398281 2.349924 2.713822 4.702354 18 C 2.350418 2.929866 2.886422 3.981979 2.854452 19 H 2.349832 3.641816 3.300052 4.701767 2.714423 20 C 3.330137 5.143780 5.068337 6.494010 1.451279 21 H 3.765224 5.172366 5.274755 6.467252 2.090634 22 H 3.646007 5.255388 5.240442 6.576974 2.090580 23 H 4.002798 6.077031 5.889914 7.436949 2.017660 24 C 5.068341 2.458212 3.330069 1.451243 6.493857 25 H 5.239557 2.792949 3.645660 2.090590 6.575555 26 H 5.275515 2.769754 3.765434 2.090540 6.468083 27 H 5.889957 3.289799 4.002689 2.017646 7.436975 11 12 13 14 15 11 C 0.000000 12 C 2.292084 0.000000 13 O 1.392249 1.392450 0.000000 14 O 3.414979 1.194725 2.261177 0.000000 15 O 1.194734 3.415024 2.261015 4.465306 0.000000 16 C 1.479299 2.317920 2.299585 3.490363 2.445148 17 H 2.207554 3.311148 3.272377 4.452556 2.821337 18 C 2.317933 1.479263 2.299641 2.445159 3.490369 19 H 3.311187 2.207546 3.272491 2.821406 4.452588 20 C 5.395724 3.544576 4.572018 3.143213 6.490082 21 H 4.905676 2.931953 3.882177 2.331353 5.964212 22 H 5.852922 4.265563 5.087063 3.978612 6.864384 23 H 6.261783 4.247861 5.405070 3.663664 7.392967 24 C 3.545302 5.396522 4.573145 6.491067 3.144169 25 H 4.264727 5.852137 5.086377 6.863717 3.977967 26 H 2.932382 4.907181 3.883856 5.966138 2.331247 27 H 4.250185 6.263596 5.407524 7.394903 3.666762 16 17 18 19 20 16 C 0.000000 17 H 1.066882 0.000000 18 C 1.389352 2.197744 0.000000 19 H 2.197724 2.657211 1.066880 0.000000 20 C 4.949609 5.817789 3.803512 3.828792 0.000000 21 H 4.721127 5.686962 3.593336 3.795704 1.075487 22 H 5.473986 6.339270 4.497597 4.643795 1.082325 23 H 5.732196 6.545162 4.475300 4.277981 1.076890 24 C 3.803165 3.827712 4.949510 5.817279 7.221177 25 H 4.496306 4.642358 5.472750 6.337834 7.194382 26 H 3.592729 3.793813 4.721405 5.686842 7.065453 27 H 4.476060 4.277982 5.732913 6.545308 8.236976 21 22 23 24 25 21 H 0.000000 22 H 1.778686 0.000000 23 H 1.761588 1.765526 0.000000 24 C 7.064207 7.195925 8.236795 0.000000 25 H 7.102837 7.007001 8.234924 1.082336 0.000000 26 H 6.751689 7.106016 8.090765 1.075498 1.778723 27 H 8.089992 8.236350 9.234864 1.076895 1.765488 26 27 26 H 0.000000 27 H 1.761654 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.689261 1.267625 -0.735565 2 1 0 1.197867 1.147684 -1.670344 3 6 0 -0.689996 1.267369 -0.735481 4 1 0 -1.198666 1.147196 -1.670193 5 6 0 1.413289 1.223523 0.443718 6 1 0 1.010612 1.652442 1.335894 7 6 0 -1.413810 1.223067 0.443941 8 1 0 -1.011008 1.651999 1.336059 9 8 0 -2.774409 1.173851 0.539402 10 8 0 2.773858 1.174170 0.538973 11 6 0 -1.145598 -1.494618 0.040383 12 6 0 1.146486 -1.494082 0.041205 13 8 0 0.000658 -1.841077 -0.669844 14 8 0 2.233274 -1.843077 -0.311589 15 8 0 -2.232032 -1.844057 -0.313091 16 6 0 -0.694816 -0.672068 1.184293 17 1 0 -1.329060 -0.568626 2.035922 18 6 0 0.694535 -0.671717 1.184740 19 1 0 1.328150 -0.567837 2.036782 20 6 0 3.610320 0.964626 -0.628346 21 1 0 3.375006 0.028947 -1.103536 22 1 0 3.503889 1.789601 -1.320818 23 1 0 4.617089 0.938234 -0.247020 24 6 0 -3.610857 0.964070 -0.627839 25 1 0 -3.503112 1.788025 -1.321336 26 1 0 -3.376682 0.027443 -1.101747 27 1 0 -4.617774 0.939641 -0.246756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0335550 0.4934559 0.3872059 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8663574139 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630727584 A.U. after 9 cycles Convg = 0.6606D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005225 -0.000000093 -0.000011176 2 1 -0.000001449 -0.000001370 -0.000001432 3 6 -0.000019704 0.000006752 0.000008409 4 1 0.000002451 -0.000000731 0.000005392 5 6 -0.000018296 0.000006306 -0.000006046 6 1 -0.000000014 -0.000002338 0.000003348 7 6 0.000031740 -0.000004490 -0.000006747 8 1 -0.000000077 -0.000003039 0.000001205 9 8 -0.000030453 0.000007338 0.000004064 10 8 -0.000002320 -0.000006092 0.000004122 11 6 0.000048376 0.000009766 0.000008006 12 6 0.000002214 -0.000003942 -0.000013112 13 8 -0.000076038 0.000001334 -0.000000360 14 8 0.000037901 0.000001269 0.000004185 15 8 -0.000011839 0.000000782 0.000007743 16 6 -0.000003125 -0.000005410 0.000014830 17 1 -0.000002979 0.000005299 -0.000002544 18 6 0.000012563 -0.000011079 -0.000020859 19 1 -0.000001547 -0.000004458 0.000002705 20 6 0.000015303 0.000011742 0.000008189 21 1 -0.000003215 -0.000001824 -0.000008424 22 1 0.000003634 -0.000000767 0.000001955 23 1 -0.000000104 -0.000001499 0.000003712 24 6 0.000011430 -0.000002185 -0.000000551 25 1 0.000002738 0.000002457 -0.000004051 26 1 -0.000002246 -0.000004931 -0.000002172 27 1 -0.000000168 0.000001201 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076038 RMS 0.000013701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039554 RMS 0.000005490 Search for a saddle point. Step number 86 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 68 75 76 78 79 80 83 84 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06084 -0.00074 0.00071 0.00166 0.00249 Eigenvalues --- 0.00287 0.00712 0.00907 0.01039 0.01371 Eigenvalues --- 0.01618 0.01709 0.01937 0.02014 0.02119 Eigenvalues --- 0.02431 0.02798 0.02884 0.03260 0.03698 Eigenvalues --- 0.03809 0.04223 0.04272 0.04660 0.04744 Eigenvalues --- 0.04847 0.05132 0.05258 0.05455 0.05616 Eigenvalues --- 0.06023 0.06110 0.07302 0.08302 0.08500 Eigenvalues --- 0.09555 0.10865 0.10971 0.11363 0.11905 Eigenvalues --- 0.12254 0.12701 0.14477 0.14615 0.14834 Eigenvalues --- 0.15460 0.16361 0.16675 0.17920 0.18304 Eigenvalues --- 0.21113 0.24484 0.28016 0.31906 0.33286 Eigenvalues --- 0.34399 0.34971 0.36546 0.36682 0.39092 Eigenvalues --- 0.40041 0.40060 0.40184 0.40394 0.40579 Eigenvalues --- 0.40671 0.40784 0.40964 0.41186 0.41656 Eigenvalues --- 0.45419 0.50564 0.54564 0.71380 0.80644 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D33 1 -0.53036 -0.52653 0.15613 -0.15171 -0.14782 D18 D11 D8 D82 R28 1 0.14766 0.14713 -0.13859 -0.13511 -0.11863 RFO step: Lambda0=4.663845733D-10 Lambda=-7.36934952D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04110839 RMS(Int)= 0.00401277 Iteration 2 RMS(Cart)= 0.00303545 RMS(Int)= 0.00221626 Iteration 3 RMS(Cart)= 0.00001938 RMS(Int)= 0.00221618 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00221618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02375 0.00000 0.00000 0.00033 0.00033 2.02408 R2 2.60642 0.00000 0.00000 0.00071 0.00106 2.60748 R3 2.61635 0.00000 0.00000 -0.00049 -0.00026 2.61608 R4 2.02375 0.00000 0.00000 0.00072 0.00072 2.02447 R5 2.61637 0.00000 0.00000 0.00145 0.00158 2.61795 R6 2.01953 0.00000 0.00000 0.00003 0.00003 2.01956 R7 2.57908 -0.00001 0.00000 -0.00240 -0.00212 2.57697 R8 4.07833 0.00000 0.00000 0.02890 0.03045 4.10878 R9 2.01954 0.00000 0.00000 0.00036 0.00036 2.01990 R10 2.57916 -0.00002 0.00000 -0.00539 -0.00438 2.57478 R11 4.07788 0.00000 0.00000 -0.03080 -0.02959 4.04829 R12 2.74245 0.00001 0.00000 0.00501 0.00703 2.74949 R13 2.74252 -0.00001 0.00000 -0.00591 -0.00394 2.73858 R14 2.63097 0.00004 0.00000 0.01752 0.01887 2.64984 R15 2.25772 -0.00001 0.00000 -0.00179 0.00407 2.26179 R16 2.79547 -0.00001 0.00000 0.00746 0.00905 2.80452 R17 5.54140 0.00000 0.00000 0.02219 0.01938 5.56078 R18 2.63135 -0.00004 0.00000 -0.01432 -0.01301 2.61834 R19 2.25770 -0.00003 0.00000 -0.00059 0.00587 2.26357 R20 2.79540 0.00000 0.00000 -0.00786 -0.00584 2.78957 R21 5.54059 -0.00001 0.00000 -0.00640 -0.00911 5.53148 R22 4.40562 0.00001 0.00000 0.07827 0.08197 4.48759 R23 4.40542 0.00000 0.00000 -0.05629 -0.05202 4.35340 R24 2.01612 0.00000 0.00000 0.00079 0.00079 2.01690 R25 2.62549 -0.00001 0.00000 -0.00320 -0.00516 2.62034 R26 6.78927 0.00000 0.00000 -0.06479 -0.07012 6.71915 R27 2.01611 0.00000 0.00000 -0.00091 -0.00091 2.01520 R28 6.79042 -0.00001 0.00000 0.07626 0.07089 6.86131 R29 2.03238 0.00001 0.00000 0.00117 0.00149 2.03386 R30 2.04530 0.00000 0.00000 0.00032 0.00032 2.04562 R31 2.03503 0.00000 0.00000 -0.00033 -0.00033 2.03470 R32 2.04532 0.00000 0.00000 -0.00095 -0.00095 2.04437 R33 2.03240 0.00000 0.00000 0.00043 0.00052 2.03292 R34 2.03504 0.00000 0.00000 0.00027 0.00027 2.03530 A1 2.06571 0.00000 0.00000 -0.00069 -0.00106 2.06465 A2 2.08467 0.00000 0.00000 0.00084 0.00065 2.08533 A3 2.12104 0.00000 0.00000 0.00079 0.00119 2.12223 A4 2.06570 0.00000 0.00000 0.00098 0.00069 2.06639 A5 2.12098 0.00001 0.00000 0.00308 0.00331 2.12429 A6 2.08473 -0.00001 0.00000 -0.00455 -0.00464 2.08009 A7 2.09584 0.00000 0.00000 -0.00112 -0.00111 2.09473 A8 2.19190 0.00000 0.00000 0.00184 0.00155 2.19345 A9 1.71760 0.00000 0.00000 -0.00172 -0.00196 1.71564 A10 1.90909 0.00000 0.00000 0.00539 0.00607 1.91516 A11 1.51108 0.00000 0.00000 -0.00334 -0.00317 1.50792 A12 1.85073 0.00001 0.00000 -0.00884 -0.00981 1.84092 A13 2.09581 0.00000 0.00000 -0.00926 -0.00926 2.08655 A14 2.19186 0.00001 0.00000 0.00993 0.00987 2.20173 A15 1.71750 0.00000 0.00000 -0.00527 -0.00538 1.71212 A16 1.90904 0.00000 0.00000 -0.00230 -0.00170 1.90734 A17 1.51126 0.00000 0.00000 0.00587 0.00582 1.51708 A18 1.85094 0.00000 0.00000 0.00172 0.00072 1.85166 A19 2.12179 0.00000 0.00000 0.00825 0.00857 2.13037 A20 2.12194 0.00000 0.00000 -0.00198 -0.00118 2.12076 A21 2.12348 0.00001 0.00000 -0.00195 0.00140 2.12488 A22 1.85663 -0.00001 0.00000 -0.00311 -0.00399 1.85264 A23 2.16143 0.00001 0.00000 0.10003 0.09905 2.26048 A24 2.30301 0.00000 0.00000 0.00505 0.00257 2.30558 A25 2.12346 -0.00001 0.00000 -0.00199 -0.00007 2.12340 A26 1.85654 0.00001 0.00000 0.00125 0.00016 1.85670 A27 2.15980 -0.00001 0.00000 -0.09765 -0.09812 2.06168 A28 2.30311 0.00000 0.00000 0.00076 -0.00008 2.30303 A29 1.93369 0.00000 0.00000 -0.00104 -0.00059 1.93310 A30 1.69259 0.00000 0.00000 0.01922 0.01728 1.70988 A31 1.56144 0.00000 0.00000 -0.00532 -0.00442 1.55702 A32 1.91036 0.00000 0.00000 0.00633 0.00638 1.91674 A33 0.87888 0.00000 0.00000 0.02295 0.02267 0.90155 A34 2.08291 0.00000 0.00000 0.00085 0.00016 2.08307 A35 1.88086 0.00000 0.00000 -0.00731 -0.00662 1.87423 A36 2.20707 0.00000 0.00000 -0.00235 -0.00219 2.20488 A37 1.61609 0.00000 0.00000 -0.06119 -0.06116 1.55493 A38 2.41377 0.00000 0.00000 0.06938 0.06898 2.48275 A39 1.69211 0.00000 0.00000 -0.01867 -0.02043 1.67168 A40 1.91044 0.00000 0.00000 -0.00280 -0.00308 1.90736 A41 1.56172 0.00000 0.00000 -0.00015 0.00095 1.56267 A42 0.87848 0.00000 0.00000 -0.02211 -0.02226 0.85622 A43 1.88088 0.00000 0.00000 0.00896 0.00966 1.89054 A44 2.08295 0.00000 0.00000 -0.00255 -0.00332 2.07963 A45 2.20704 0.00000 0.00000 0.00317 0.00331 2.21035 A46 2.41253 0.00000 0.00000 -0.06115 -0.06124 2.35129 A47 1.61738 0.00000 0.00000 0.05214 0.05183 1.66921 A48 1.93360 0.00000 0.00000 0.00609 0.00174 1.93534 A49 1.92611 0.00000 0.00000 -0.00277 0.00020 1.92631 A50 1.83129 0.00000 0.00000 0.00059 0.00044 1.83172 A51 1.93792 0.00000 0.00000 -0.00391 -0.00424 1.93368 A52 1.91738 0.00000 0.00000 -0.00122 0.00110 1.91848 A53 1.91470 0.00000 0.00000 0.00148 0.00108 1.91578 A54 2.03278 0.00000 0.00000 -0.02592 -0.02687 2.00592 A55 0.74038 0.00000 0.00000 -0.01264 -0.00987 0.73051 A56 2.28585 0.00000 0.00000 -0.09003 -0.09492 2.19093 A57 1.62231 0.00000 0.00000 -0.01647 -0.01344 1.60887 A58 1.92616 0.00000 0.00000 0.00341 0.00580 1.93196 A59 1.93350 0.00000 0.00000 -0.00570 -0.00997 1.92352 A60 1.83131 0.00000 0.00000 -0.00041 0.00001 1.83131 A61 1.93796 0.00000 0.00000 0.00043 0.00003 1.93799 A62 1.91462 0.00000 0.00000 -0.00282 -0.00322 1.91140 A63 1.91746 0.00000 0.00000 0.00509 0.00745 1.92491 A64 2.03317 0.00000 0.00000 0.01692 0.01629 2.04946 A65 0.74057 0.00000 0.00000 0.01207 0.01425 0.75482 A66 2.28759 0.00000 0.00000 0.08440 0.07646 2.36405 A67 1.62254 0.00000 0.00000 0.00838 0.01170 1.63424 D1 0.00005 0.00000 0.00000 -0.00760 -0.00760 -0.00755 D2 2.97644 0.00000 0.00000 -0.01149 -0.01252 2.96392 D3 -2.97634 0.00000 0.00000 -0.01422 -0.01319 -2.98953 D4 0.00006 0.00000 0.00000 -0.01810 -0.01811 -0.01805 D5 2.78525 0.00000 0.00000 -0.00469 -0.00454 2.78071 D6 0.12551 0.00000 0.00000 -0.02212 -0.02354 0.10196 D7 -1.91120 0.00000 0.00000 -0.00976 -0.00954 -1.92075 D8 -0.52330 0.00000 0.00000 0.00185 0.00095 -0.52235 D9 3.10014 0.00001 0.00000 -0.01558 -0.01805 3.08209 D10 1.06343 0.00000 0.00000 -0.00322 -0.00405 1.05938 D11 0.52305 0.00000 0.00000 0.00016 0.00100 0.52406 D12 -3.10071 0.00000 0.00000 -0.00508 -0.00265 -3.10337 D13 -1.06383 0.00000 0.00000 -0.00217 -0.00123 -1.06506 D14 -2.78549 0.00000 0.00000 -0.00325 -0.00346 -2.78895 D15 -0.12608 0.00000 0.00000 -0.00848 -0.00711 -0.13319 D16 1.91081 0.00000 0.00000 -0.00558 -0.00569 1.90512 D17 -0.16119 0.00000 0.00000 0.04619 0.04672 -0.11447 D18 -2.86372 0.00000 0.00000 0.03173 0.03090 -2.83282 D19 1.81335 0.00000 0.00000 0.03699 0.03618 1.84953 D20 1.03813 0.00000 0.00000 0.04650 0.04688 1.08502 D21 -0.91070 0.00000 0.00000 0.04546 0.04578 -0.86492 D22 3.12400 0.00000 0.00000 0.04282 0.04257 -3.11661 D23 1.48512 0.00000 0.00000 -0.02657 -0.02690 1.45822 D24 3.13111 0.00000 0.00000 0.04489 0.04531 -3.10677 D25 1.18227 0.00000 0.00000 0.04384 0.04421 1.22648 D26 -1.06621 0.00000 0.00000 0.04120 0.04100 -1.02521 D27 -2.70509 0.00000 0.00000 -0.02819 -0.02848 -2.73357 D28 -1.24631 0.00000 0.00000 0.04923 0.05041 -1.19590 D29 3.08805 0.00000 0.00000 0.04818 0.04930 3.13735 D30 0.83956 0.00000 0.00000 0.04554 0.04610 0.88566 D31 -0.79932 0.00000 0.00000 -0.02385 -0.02338 -0.82270 D32 0.16169 0.00000 0.00000 0.02743 0.02662 0.18831 D33 2.86393 0.00000 0.00000 0.02059 0.02109 2.88503 D34 -1.81288 0.00000 0.00000 0.02700 0.02725 -1.78562 D35 -1.03727 0.00000 0.00000 0.04132 0.04067 -0.99660 D36 -3.12308 0.00000 0.00000 0.04005 0.04009 -3.08300 D37 0.91173 0.00000 0.00000 0.04327 0.04274 0.95447 D38 -1.48568 0.00000 0.00000 -0.03658 -0.03585 -1.52153 D39 -3.13023 0.00000 0.00000 0.04997 0.04934 -3.08089 D40 1.06714 0.00000 0.00000 0.04870 0.04876 1.11590 D41 -1.18123 0.00000 0.00000 0.05193 0.05141 -1.12982 D42 2.70454 0.00000 0.00000 -0.02792 -0.02718 2.67736 D43 1.24718 0.00000 0.00000 0.05063 0.04942 1.29659 D44 -0.83864 0.00000 0.00000 0.04937 0.04883 -0.78980 D45 -3.08701 0.00000 0.00000 0.05259 0.05149 -3.03553 D46 0.79876 0.00000 0.00000 -0.02726 -0.02710 0.77166 D47 -1.11212 0.00000 0.00000 0.05522 0.05358 -1.05855 D48 1.04148 0.00000 0.00000 0.05419 0.05072 1.09219 D49 3.10980 0.00000 0.00000 0.05708 0.05446 -3.11893 D50 -1.03978 0.00000 0.00000 0.04442 0.04775 -0.99203 D51 1.11382 0.00000 0.00000 0.04172 0.04368 1.15750 D52 -3.10804 0.00000 0.00000 0.04241 0.04530 -3.06274 D53 -2.98459 0.00000 0.00000 0.00160 0.00073 -2.98386 D54 0.16822 0.00000 0.00000 0.00242 0.00247 0.17069 D55 2.26695 0.00000 0.00000 0.01550 0.01433 2.28129 D56 1.87317 0.00000 0.00000 0.02030 0.01967 1.89283 D57 -2.78120 0.00000 0.00000 0.02522 0.02444 -2.75676 D58 -0.09998 0.00000 0.00000 0.00772 0.00765 -0.09233 D59 -1.25559 0.00000 0.00000 0.02131 0.02168 -1.23391 D60 0.37323 0.00000 0.00000 0.02624 0.02646 0.39969 D61 3.05445 0.00000 0.00000 0.00873 0.00967 3.06412 D62 -2.09543 0.00001 0.00000 0.13393 0.13188 -1.96355 D63 2.98458 0.00000 0.00000 -0.01244 -0.01126 2.97331 D64 -0.16825 0.00000 0.00000 -0.01047 -0.01046 -0.17871 D65 -2.26695 0.00000 0.00000 0.00430 0.00505 -2.26190 D66 -1.87299 0.00000 0.00000 0.02363 0.02463 -1.84835 D67 0.10006 0.00000 0.00000 0.01553 0.01561 0.11567 D68 2.78132 0.00000 0.00000 0.03484 0.03558 2.81690 D69 1.25575 0.00000 0.00000 0.02586 0.02555 1.28130 D70 -3.05439 0.00000 0.00000 0.01776 0.01653 -3.03786 D71 -0.37313 0.00000 0.00000 0.03707 0.03650 -0.33663 D72 2.09857 0.00001 0.00000 0.12821 0.12880 2.22737 D73 -0.00056 0.00000 0.00000 -0.05312 -0.05309 -0.05365 D74 -1.82197 0.00000 0.00000 -0.03464 -0.03275 -1.85472 D75 1.82192 0.00000 0.00000 -0.05395 -0.05259 1.76933 D76 -0.90175 0.00000 0.00000 -0.04199 -0.04041 -0.94216 D77 1.82134 0.00000 0.00000 -0.03179 -0.03364 1.78770 D78 -0.00006 0.00000 0.00000 -0.01331 -0.01330 -0.01336 D79 -2.63935 0.00000 0.00000 -0.03262 -0.03315 -2.67250 D80 0.92016 0.00000 0.00000 -0.02066 -0.02096 0.89920 D81 -1.82262 0.00000 0.00000 -0.04997 -0.05128 -1.87391 D82 2.63916 0.00000 0.00000 -0.03149 -0.03095 2.60821 D83 -0.00014 0.00000 0.00000 -0.05080 -0.05079 -0.05092 D84 -2.72381 0.00000 0.00000 -0.03884 -0.03860 -2.76241 D85 0.90062 0.00000 0.00000 -0.04028 -0.04165 0.85897 D86 -0.92079 0.00000 0.00000 -0.02180 -0.02131 -0.94210 D87 2.72311 0.00000 0.00000 -0.04111 -0.04115 2.68195 D88 -0.00057 0.00000 0.00000 -0.02915 -0.02897 -0.02953 D89 2.99255 0.00000 0.00000 -0.13053 -0.12683 2.86572 D90 -0.55592 0.00000 0.00000 0.05689 0.05450 -0.50142 D91 -1.76958 0.00000 0.00000 -0.08457 -0.08211 -1.85169 D92 0.96514 0.00000 0.00000 0.10285 0.09922 1.06436 D93 1.70524 0.00000 0.00000 -0.09247 -0.08937 1.61586 D94 -1.84323 0.00000 0.00000 0.09495 0.09196 -1.75127 D95 -2.99473 0.00000 0.00000 -0.12033 -0.12141 -3.11615 D96 0.55759 0.00000 0.00000 0.05907 0.06122 0.61881 D97 -1.70636 0.00000 0.00000 -0.08412 -0.08524 -1.79160 D98 1.84596 0.00000 0.00000 0.09528 0.09740 1.94335 D99 1.76815 0.00000 0.00000 -0.07477 -0.07529 1.69286 D100 -0.96272 0.00000 0.00000 0.10463 0.10734 -0.85538 D101 0.06167 0.00000 0.00000 -0.10700 -0.10863 -0.04695 D102 -0.31009 0.00001 0.00000 -0.16578 -0.15703 -0.46712 D103 0.05466 0.00000 0.00000 -0.04362 -0.04552 0.00914 D104 -2.08510 0.00000 0.00000 -0.10500 -0.10713 -2.19223 D105 -2.45687 0.00001 0.00000 -0.16378 -0.15554 -2.61240 D106 -2.09212 0.00000 0.00000 -0.04162 -0.04402 -2.13614 D107 2.07696 0.00000 0.00000 -0.10346 -0.10643 1.97054 D108 1.70520 0.00001 0.00000 -0.16224 -0.15483 1.55037 D109 2.06995 0.00000 0.00000 -0.04008 -0.04332 2.02663 D110 -0.06456 0.00001 0.00000 -0.10659 -0.10350 -0.16806 D111 0.30591 0.00000 0.00000 -0.17358 -0.18133 0.12458 D112 -0.05611 0.00001 0.00000 -0.04172 -0.03950 -0.09561 D113 2.08222 0.00000 0.00000 -0.10595 -0.10307 1.97916 D114 2.45270 0.00000 0.00000 -0.17294 -0.18090 2.27180 D115 2.09068 0.00000 0.00000 -0.04108 -0.03907 2.05161 D116 -2.07987 0.00000 0.00000 -0.10580 -0.10208 -2.18194 D117 -1.70939 0.00000 0.00000 -0.17278 -0.17991 -1.88930 D118 -2.07141 0.00000 0.00000 -0.04092 -0.03808 -2.10949 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.205044 0.001800 NO RMS Displacement 0.041208 0.001200 NO Predicted change in Energy=-1.850882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693448 -0.695833 0.227471 2 1 0 -1.204844 -1.531138 -0.206105 3 6 0 0.686302 -0.706393 0.236197 4 1 0 1.191977 -1.552079 -0.184279 5 6 0 -1.412415 0.431133 0.587360 6 1 0 -1.008676 1.118044 1.299597 7 6 0 1.420950 0.415213 0.584787 8 1 0 1.014140 1.116218 1.281645 9 8 0 2.779558 0.518316 0.584048 10 8 0 -2.769819 0.555152 0.546431 11 6 0 1.114136 0.891201 -2.126784 12 6 0 -1.176411 1.014377 -2.087931 13 8 0 -0.080744 0.395876 -2.668240 14 8 0 -2.283844 0.866202 -2.519711 15 8 0 2.180336 0.612444 -2.593746 16 6 0 0.725259 1.724243 -0.961738 17 1 0 1.396505 2.474851 -0.607982 18 6 0 -0.659882 1.784216 -0.939177 19 1 0 -1.256454 2.566449 -0.527571 20 6 0 -3.607829 -0.478189 -0.028119 21 1 0 -3.325775 -0.678381 -1.047302 22 1 0 -3.556961 -1.379774 0.568830 23 1 0 -4.606106 -0.076039 0.004030 24 6 0 3.630979 -0.498944 -0.013606 25 1 0 3.485612 -1.453747 0.473822 26 1 0 3.438565 -0.571140 -1.069568 27 1 0 4.636996 -0.155775 0.160095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071097 0.000000 3 C 1.379818 2.110040 0.000000 4 H 2.111284 2.397012 1.071304 0.000000 5 C 1.384372 2.126777 2.412860 3.363245 0.000000 6 H 2.130487 3.053488 2.707830 3.764880 1.068707 7 C 2.415114 3.362824 1.385360 2.124648 2.833411 8 H 2.703825 3.761088 2.126582 3.049651 2.615252 9 O 3.696360 4.549733 2.450027 2.719794 4.192882 10 O 2.444998 2.714417 3.692224 4.546448 1.363672 11 C 3.365791 3.864506 2.884272 3.122339 3.736536 12 C 2.918760 3.165711 3.439814 3.977418 2.748282 13 O 3.154738 3.322513 3.199860 3.403588 3.517601 14 O 3.537841 3.502035 4.346245 4.835665 3.256157 15 O 4.234322 4.664249 3.461220 3.386377 4.802101 16 C 3.046919 3.859247 2.710085 3.399494 2.939641 17 H 3.888331 4.793378 3.367097 4.054322 3.673644 18 C 2.740955 3.438888 3.065428 3.889746 2.174271 19 H 3.395518 4.110502 3.881899 4.803638 2.413912 20 C 2.933651 2.629585 4.308306 4.920951 2.454693 21 H 2.924807 2.435807 4.212472 4.681692 2.750289 22 H 2.963783 2.481107 4.309219 4.811369 2.806921 23 H 3.967740 3.705408 5.334869 5.985977 3.285903 24 C 4.335615 4.948502 2.962526 2.662134 5.163529 25 H 4.254370 4.740113 2.907085 2.388206 5.249413 26 H 4.332596 4.819587 3.049306 2.606365 5.223214 27 H 5.358156 6.012722 3.989606 3.733152 6.092815 6 7 8 9 10 6 H 0.000000 7 C 2.628309 0.000000 8 H 2.022897 1.068885 0.000000 9 O 3.901590 1.362515 1.990184 0.000000 10 O 1.996430 4.193280 3.895341 5.549627 0.000000 11 C 4.037063 2.770075 3.417312 3.203324 4.726956 12 C 3.393263 3.774745 4.020315 4.799505 3.112828 13 O 4.138395 3.582965 4.161641 4.332863 4.194115 14 O 4.034426 4.854564 5.038801 5.949150 3.119959 15 O 5.058019 3.273933 4.078291 3.235167 5.862425 16 C 2.913357 2.142262 2.342203 2.839695 3.982075 17 H 3.356290 2.380211 2.358554 2.676155 4.730346 18 C 2.361684 2.920017 2.860179 3.968939 2.858227 19 H 2.344742 3.610214 3.245309 4.660466 2.736617 20 C 3.326617 5.144165 5.061641 6.493572 1.449193 21 H 3.755533 5.137223 5.242084 6.431834 2.090616 22 H 3.642371 5.291676 5.256714 6.614715 2.089026 23 H 4.005725 6.074867 5.885656 7.432208 2.016073 24 C 5.085819 2.465357 3.336806 1.454966 6.511143 25 H 5.243533 2.787141 3.655882 2.097544 6.570492 26 H 5.314531 2.789364 3.775343 2.087019 6.513372 27 H 5.898703 3.293835 4.000116 2.020943 7.450879 11 12 13 14 15 11 C 0.000000 12 C 2.294186 0.000000 13 O 1.402234 1.385564 0.000000 14 O 3.420714 1.197830 2.257635 0.000000 15 O 1.196888 3.418355 2.272649 4.471999 0.000000 16 C 1.484088 2.321329 2.307888 3.495456 2.452916 17 H 2.212339 3.308041 3.278577 4.448306 2.833057 18 C 2.314094 1.476174 2.291844 2.445013 3.489626 19 H 3.314157 2.202284 3.267436 2.813359 4.460800 20 C 5.345706 3.518859 4.491609 3.125436 6.424545 21 H 4.831323 2.927133 3.783080 2.374730 5.863018 22 H 5.851736 4.296203 5.071059 4.025459 6.847437 23 H 6.180380 4.162706 5.276612 3.556682 7.299195 24 C 3.568266 5.450135 4.650234 6.567292 3.161751 25 H 4.229164 5.864186 5.100250 6.901451 3.922099 26 H 2.942637 4.984870 3.984521 6.075757 2.303720 27 H 4.328570 6.341812 5.528189 7.491584 3.769480 16 17 18 19 20 16 C 0.000000 17 H 1.067299 0.000000 18 C 1.386622 2.194401 0.000000 19 H 2.196587 2.655757 1.066398 0.000000 20 C 4.949545 5.839524 3.826080 3.879205 0.000000 21 H 4.710711 5.695244 3.630848 3.883443 1.076274 22 H 5.505903 6.385910 4.547305 4.697564 1.082493 23 H 5.709394 6.550797 4.463504 4.299478 1.076715 24 C 3.779514 3.766911 4.947828 5.792046 7.238852 25 H 4.447472 4.579143 5.446659 6.296980 7.177782 26 H 3.555621 3.696097 4.728845 5.672867 7.123547 27 H 4.482708 4.243928 5.747077 6.528104 8.253273 21 22 23 24 25 21 H 0.000000 22 H 1.776875 0.000000 23 H 1.762771 1.766191 0.000000 24 C 7.035422 7.265094 8.247954 0.000000 25 H 7.022109 7.043603 8.221599 1.081835 0.000000 26 H 6.765227 7.230188 8.131080 1.075775 1.778556 27 H 8.070729 8.294949 9.244764 1.077036 1.763190 26 27 26 H 0.000000 27 H 1.766589 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.653317 1.271138 -0.745030 2 1 0 1.154841 1.148366 -1.683460 3 6 0 -0.726410 1.259490 -0.734347 4 1 0 -1.242065 1.135283 -1.665134 5 6 0 1.387922 1.248395 0.428138 6 1 0 0.988132 1.685080 1.317862 7 6 0 -1.445054 1.203234 0.448703 8 1 0 -1.034049 1.634472 1.336184 9 8 0 -2.801516 1.145265 0.563159 10 8 0 2.747701 1.191608 0.514036 11 6 0 -1.098098 -1.506874 -0.007641 12 6 0 1.193664 -1.472325 0.091982 13 8 0 0.094057 -1.832728 -0.670096 14 8 0 2.303271 -1.811537 -0.205512 15 8 0 -2.163538 -1.872731 -0.412025 16 6 0 -0.708159 -0.678263 1.160207 17 1 0 -1.370066 -0.605342 1.994287 18 6 0 0.677470 -0.653431 1.206453 19 1 0 1.282978 -0.514971 2.073282 20 6 0 3.573897 1.007202 -0.662209 21 1 0 3.300289 0.107754 -1.186135 22 1 0 3.500037 1.868774 -1.313385 23 1 0 4.578715 0.920862 -0.285110 24 6 0 -3.663811 0.905095 -0.583876 25 1 0 -3.541143 1.684383 -1.324165 26 1 0 -3.460354 -0.063511 -1.005419 27 1 0 -4.665540 0.937870 -0.189577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0373449 0.4921153 0.3869897 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.6940431080 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630391422 A.U. after 14 cycles Convg = 0.5465D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481083 0.000390430 0.001076316 2 1 0.000129263 0.000101033 0.000097189 3 6 0.001569588 -0.000947870 -0.000687895 4 1 -0.000382384 -0.000040861 -0.000296164 5 6 0.001206686 -0.000505752 -0.000868280 6 1 -0.000268856 0.000324820 -0.000275452 7 6 -0.003416767 0.000132501 0.000807670 8 1 0.000330949 0.000411971 0.000091627 9 8 0.003158869 -0.001546654 0.000275058 10 8 0.000575844 0.000067312 0.001191216 11 6 -0.000847198 -0.001981296 -0.002292557 12 6 -0.006440335 0.000409994 -0.000213312 13 8 0.010507114 0.000118615 -0.000365169 14 8 0.003871498 0.000696857 0.002446805 15 8 -0.005779656 0.000942816 0.001503419 16 6 0.001542593 -0.000358627 -0.003059850 17 1 0.000239259 -0.000419148 0.000103268 18 6 -0.003342700 0.000800326 0.001281277 19 1 0.000393619 0.000530166 0.000068487 20 6 -0.000053499 -0.000658182 -0.000835976 21 1 -0.000921008 0.000313973 0.000027992 22 1 0.000335173 0.000157299 0.000164701 23 1 0.000032236 -0.000124852 -0.000427034 24 6 -0.001719162 0.001060782 -0.000410432 25 1 -0.000404281 0.000006310 0.000510796 26 1 0.000375966 -0.000228444 0.000309137 27 1 -0.000211730 0.000346482 -0.000222837 ------------------------------------------------------------------- Cartesian Forces: Max 0.010507114 RMS 0.001888851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005995682 RMS 0.000786707 Search for a saddle point. Step number 87 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 66 67 81 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06003 -0.00244 0.00041 0.00073 0.00226 Eigenvalues --- 0.00309 0.00724 0.00899 0.01054 0.01373 Eigenvalues --- 0.01536 0.01720 0.01931 0.02006 0.02116 Eigenvalues --- 0.02331 0.02766 0.02869 0.03251 0.03722 Eigenvalues --- 0.03804 0.04225 0.04295 0.04648 0.04775 Eigenvalues --- 0.04834 0.05101 0.05214 0.05444 0.05583 Eigenvalues --- 0.06022 0.06096 0.07303 0.08162 0.08448 Eigenvalues --- 0.09562 0.10852 0.10990 0.11420 0.11955 Eigenvalues --- 0.12230 0.12729 0.14458 0.14602 0.14816 Eigenvalues --- 0.15425 0.16334 0.16636 0.17841 0.18297 Eigenvalues --- 0.21086 0.24974 0.27975 0.31902 0.33200 Eigenvalues --- 0.34402 0.34932 0.36452 0.36749 0.39079 Eigenvalues --- 0.40040 0.40056 0.40184 0.40393 0.40578 Eigenvalues --- 0.40672 0.40784 0.40963 0.41184 0.41647 Eigenvalues --- 0.45393 0.50567 0.54540 0.71354 0.80533 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D33 D5 1 -0.53062 -0.52354 0.15405 -0.15071 -0.15069 D11 D18 D8 R28 D82 1 0.14568 0.14350 -0.13892 -0.13889 -0.13516 RFO step: Lambda0=1.078605534D-08 Lambda=-2.54628401D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.04232928 RMS(Int)= 0.00280055 Iteration 2 RMS(Cart)= 0.00279289 RMS(Int)= 0.00108356 Iteration 3 RMS(Cart)= 0.00001084 RMS(Int)= 0.00108353 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02408 -0.00018 0.00000 -0.00068 -0.00068 2.02340 R2 2.60748 -0.00034 0.00000 -0.00161 -0.00117 2.60631 R3 2.61608 -0.00064 0.00000 -0.00529 -0.00537 2.61072 R4 2.02447 -0.00003 0.00000 -0.00070 -0.00070 2.02377 R5 2.61795 -0.00018 0.00000 0.00042 0.00096 2.61891 R6 2.01956 -0.00008 0.00000 -0.00066 -0.00066 2.01890 R7 2.57697 -0.00016 0.00000 -0.00070 -0.00127 2.57570 R8 4.10878 0.00006 0.00000 0.02721 0.02815 4.13693 R9 2.01990 0.00020 0.00000 0.00174 0.00174 2.02164 R10 2.57478 0.00142 0.00000 0.02149 0.02273 2.59751 R11 4.04829 0.00081 0.00000 -0.04123 -0.04082 4.00747 R12 2.74949 -0.00176 0.00000 -0.01157 -0.01077 2.73872 R13 2.73858 0.00094 0.00000 0.00950 0.01099 2.74957 R14 2.64984 -0.00600 0.00000 -0.07012 -0.06977 2.58007 R15 2.26179 -0.00493 0.00000 -0.00713 -0.00549 2.25630 R16 2.80452 -0.00007 0.00000 0.00500 0.00627 2.81079 R17 5.56078 -0.00094 0.00000 -0.02972 -0.03012 5.53065 R18 2.61834 0.00464 0.00000 0.05528 0.05544 2.67378 R19 2.26357 -0.00365 0.00000 -0.00980 -0.00690 2.25667 R20 2.78957 -0.00100 0.00000 -0.00559 -0.00428 2.78528 R21 5.53148 -0.00007 0.00000 0.05938 0.05853 5.59001 R22 4.48759 0.00032 0.00000 0.11639 0.11790 4.60549 R23 4.35340 0.00106 0.00000 -0.01750 -0.01704 4.33636 R24 2.01690 -0.00011 0.00000 -0.00013 -0.00013 2.01677 R25 2.62034 0.00090 0.00000 0.00368 0.00295 2.62329 R26 6.71915 -0.00071 0.00000 -0.07978 -0.08174 6.63741 R27 2.01520 0.00020 0.00000 -0.00020 -0.00020 2.01500 R28 6.86131 -0.00055 0.00000 0.13128 0.12801 6.98932 R29 2.03386 -0.00044 0.00000 -0.00132 -0.00061 2.03325 R30 2.04562 -0.00002 0.00000 -0.00159 -0.00159 2.04402 R31 2.03470 -0.00009 0.00000 -0.00053 -0.00053 2.03416 R32 2.04437 0.00028 0.00000 0.00048 0.00048 2.04485 R33 2.03292 -0.00025 0.00000 -0.00034 -0.00053 2.03239 R34 2.03530 -0.00012 0.00000 0.00014 0.00014 2.03544 A1 2.06465 -0.00024 0.00000 -0.00195 -0.00203 2.06261 A2 2.08533 -0.00017 0.00000 -0.00286 -0.00284 2.08249 A3 2.12223 0.00039 0.00000 0.00465 0.00463 2.12686 A4 2.06639 -0.00007 0.00000 0.00011 -0.00027 2.06612 A5 2.12429 -0.00069 0.00000 -0.01032 -0.00975 2.11454 A6 2.08009 0.00076 0.00000 0.01000 0.00973 2.08982 A7 2.09473 0.00029 0.00000 0.00095 0.00089 2.09563 A8 2.19345 -0.00038 0.00000 0.00066 0.00048 2.19393 A9 1.71564 0.00064 0.00000 0.01947 0.01907 1.73471 A10 1.91516 0.00006 0.00000 0.00800 0.00831 1.92347 A11 1.50792 -0.00024 0.00000 -0.02238 -0.02216 1.48576 A12 1.84092 -0.00032 0.00000 -0.02327 -0.02379 1.81713 A13 2.08655 0.00052 0.00000 0.01032 0.01007 2.09662 A14 2.20173 -0.00068 0.00000 -0.01451 -0.01471 2.18702 A15 1.71212 0.00046 0.00000 0.01433 0.01353 1.72565 A16 1.90734 0.00008 0.00000 -0.00548 -0.00515 1.90220 A17 1.51708 -0.00003 0.00000 0.01956 0.01968 1.53676 A18 1.85166 -0.00013 0.00000 -0.00839 -0.00810 1.84356 A19 2.13037 -0.00051 0.00000 -0.00341 -0.00560 2.12477 A20 2.12076 -0.00015 0.00000 0.01122 0.01160 2.13235 A21 2.12488 -0.00112 0.00000 -0.00180 -0.00190 2.12298 A22 1.85264 0.00116 0.00000 0.01908 0.01941 1.87205 A23 2.26048 -0.00122 0.00000 0.00960 0.00967 2.27015 A24 2.30558 -0.00005 0.00000 -0.01731 -0.01755 2.28803 A25 2.12340 0.00144 0.00000 0.00191 0.00241 2.12581 A26 1.85670 -0.00070 0.00000 -0.01218 -0.01255 1.84415 A27 2.06168 0.00042 0.00000 -0.06070 -0.06079 2.00090 A28 2.30303 -0.00074 0.00000 0.01037 0.01020 2.31323 A29 1.93310 0.00015 0.00000 0.00188 0.00154 1.93464 A30 1.70988 -0.00002 0.00000 0.02319 0.02273 1.73261 A31 1.55702 0.00006 0.00000 0.00781 0.00801 1.56503 A32 1.91674 -0.00028 0.00000 0.00404 0.00445 1.92118 A33 0.90155 -0.00006 0.00000 0.00261 0.00155 0.90310 A34 2.08307 -0.00022 0.00000 -0.01054 -0.01075 2.07232 A35 1.87423 0.00011 0.00000 -0.00566 -0.00607 1.86816 A36 2.20488 0.00020 0.00000 -0.00170 -0.00178 2.20310 A37 1.55493 0.00010 0.00000 0.00210 0.00238 1.55731 A38 2.48275 -0.00037 0.00000 0.00387 0.00345 2.48621 A39 1.67168 0.00013 0.00000 -0.02675 -0.02764 1.64404 A40 1.90736 -0.00041 0.00000 -0.01036 -0.01137 1.89599 A41 1.56267 0.00026 0.00000 0.00121 0.00248 1.56515 A42 0.85622 0.00014 0.00000 -0.02368 -0.02380 0.83242 A43 1.89054 -0.00067 0.00000 0.00077 0.00135 1.89189 A44 2.07963 0.00040 0.00000 0.01574 0.01479 2.09442 A45 2.21035 0.00031 0.00000 0.00043 0.00028 2.21063 A46 2.35129 -0.00067 0.00000 -0.06205 -0.06192 2.28937 A47 1.66921 0.00038 0.00000 0.05093 0.05017 1.71938 A48 1.93534 -0.00006 0.00000 -0.00653 -0.00873 1.92660 A49 1.92631 -0.00011 0.00000 0.00644 0.00860 1.93492 A50 1.83172 0.00019 0.00000 -0.00117 -0.00197 1.82975 A51 1.93368 0.00014 0.00000 0.00105 0.00046 1.93414 A52 1.91848 -0.00033 0.00000 -0.00381 -0.00222 1.91626 A53 1.91578 0.00018 0.00000 0.00396 0.00376 1.91954 A54 2.00592 0.00005 0.00000 -0.04716 -0.04884 1.95707 A55 0.73051 -0.00101 0.00000 -0.01973 -0.01789 0.71263 A56 2.19093 -0.00058 0.00000 -0.10335 -0.10473 2.08620 A57 1.60887 0.00018 0.00000 -0.02675 -0.02577 1.58310 A58 1.93196 -0.00031 0.00000 -0.00737 -0.00645 1.92551 A59 1.92352 0.00048 0.00000 0.02439 0.02077 1.94429 A60 1.83131 -0.00044 0.00000 -0.00667 -0.00520 1.82611 A61 1.93799 0.00026 0.00000 -0.00118 -0.00049 1.93749 A62 1.91140 0.00021 0.00000 0.00306 0.00267 1.91407 A63 1.92491 -0.00025 0.00000 -0.01271 -0.01175 1.91315 A64 2.04946 0.00009 0.00000 0.01321 0.01140 2.06085 A65 0.75482 -0.00089 0.00000 0.00919 0.01006 0.76488 A66 2.36405 -0.00081 0.00000 -0.01711 -0.02121 2.34284 A67 1.63424 0.00003 0.00000 -0.00283 -0.00251 1.63172 D1 -0.00755 0.00010 0.00000 -0.00680 -0.00683 -0.01438 D2 2.96392 0.00017 0.00000 -0.00720 -0.00775 2.95617 D3 -2.98953 0.00025 0.00000 -0.00538 -0.00481 -2.99433 D4 -0.01805 0.00032 0.00000 -0.00578 -0.00573 -0.02378 D5 2.78071 0.00000 0.00000 -0.00548 -0.00529 2.77542 D6 0.10196 0.00005 0.00000 -0.03389 -0.03485 0.06712 D7 -1.92075 0.00013 0.00000 -0.02013 -0.01994 -1.94068 D8 -0.52235 -0.00016 0.00000 -0.00683 -0.00725 -0.52960 D9 3.08209 -0.00010 0.00000 -0.03523 -0.03681 3.04528 D10 1.05938 -0.00003 0.00000 -0.02148 -0.02190 1.03748 D11 0.52406 0.00011 0.00000 0.03077 0.03138 0.55543 D12 -3.10337 -0.00007 0.00000 0.00453 0.00562 -3.09774 D13 -1.06506 -0.00020 0.00000 -0.00166 -0.00109 -1.06615 D14 -2.78895 0.00010 0.00000 0.02941 0.02946 -2.75949 D15 -0.13319 -0.00008 0.00000 0.00317 0.00370 -0.12948 D16 1.90512 -0.00021 0.00000 -0.00302 -0.00301 1.90211 D17 -0.11447 -0.00049 0.00000 0.06142 0.06209 -0.05238 D18 -2.83282 -0.00050 0.00000 0.03682 0.03642 -2.79640 D19 1.84953 -0.00014 0.00000 0.06770 0.06724 1.91676 D20 1.08502 -0.00051 0.00000 0.04380 0.04455 1.12957 D21 -0.86492 0.00027 0.00000 0.05669 0.05682 -0.80810 D22 -3.11661 -0.00008 0.00000 0.05851 0.05849 -3.05812 D23 1.45822 -0.00034 0.00000 -0.01121 -0.01072 1.44749 D24 -3.10677 -0.00025 0.00000 0.04202 0.04249 -3.06428 D25 1.22648 0.00054 0.00000 0.05491 0.05476 1.28124 D26 -1.02521 0.00019 0.00000 0.05673 0.05643 -0.96878 D27 -2.73357 -0.00008 0.00000 -0.01299 -0.01278 -2.74635 D28 -1.19590 -0.00025 0.00000 0.04352 0.04510 -1.15080 D29 3.13735 0.00053 0.00000 0.05641 0.05737 -3.08846 D30 0.88566 0.00018 0.00000 0.05823 0.05904 0.94470 D31 -0.82270 -0.00008 0.00000 -0.01149 -0.01018 -0.83287 D32 0.18831 0.00029 0.00000 0.03126 0.03149 0.21980 D33 2.88503 0.00025 0.00000 0.01127 0.01207 2.89710 D34 -1.78562 0.00020 0.00000 0.02813 0.02925 -1.75637 D35 -0.99660 0.00028 0.00000 0.04115 0.04143 -0.95517 D36 -3.08300 0.00049 0.00000 0.04914 0.04931 -3.03369 D37 0.95447 0.00032 0.00000 0.04639 0.04636 1.00083 D38 -1.52153 0.00057 0.00000 0.04563 0.04601 -1.47552 D39 -3.08089 -0.00024 0.00000 0.02786 0.02788 -3.05300 D40 1.11590 -0.00003 0.00000 0.03585 0.03576 1.15166 D41 -1.12982 -0.00021 0.00000 0.03310 0.03282 -1.09701 D42 2.67736 0.00004 0.00000 0.03234 0.03247 2.70983 D43 1.29659 -0.00031 0.00000 0.02832 0.02805 1.32464 D44 -0.78980 -0.00010 0.00000 0.03632 0.03593 -0.75388 D45 -3.03553 -0.00028 0.00000 0.03357 0.03298 -3.00255 D46 0.77166 -0.00003 0.00000 0.03280 0.03263 0.80429 D47 -1.05855 -0.00045 0.00000 -0.13921 -0.13879 -1.19734 D48 1.09219 0.00001 0.00000 -0.12887 -0.12942 0.96278 D49 -3.11893 -0.00029 0.00000 -0.13531 -0.13580 3.02846 D50 -0.99203 0.00009 0.00000 0.01500 0.01767 -0.97436 D51 1.15750 0.00014 0.00000 0.01632 0.01817 1.17567 D52 -3.06274 0.00040 0.00000 0.02355 0.02584 -3.03690 D53 -2.98386 -0.00053 0.00000 -0.01917 -0.01918 -3.00304 D54 0.17069 -0.00018 0.00000 -0.01683 -0.01680 0.15389 D55 2.28129 0.00026 0.00000 -0.02485 -0.02565 2.25564 D56 1.89283 -0.00045 0.00000 0.01712 0.01718 1.91002 D57 -2.75676 -0.00043 0.00000 0.03760 0.03732 -2.71944 D58 -0.09233 -0.00017 0.00000 0.00501 0.00493 -0.08740 D59 -1.23391 -0.00003 0.00000 0.01959 0.01966 -1.21425 D60 0.39969 -0.00001 0.00000 0.04007 0.03980 0.43948 D61 3.06412 0.00025 0.00000 0.00748 0.00740 3.07152 D62 -1.96355 -0.00139 0.00000 -0.12914 -0.12878 -2.09232 D63 2.97331 0.00024 0.00000 0.01204 0.01290 2.98621 D64 -0.17871 0.00029 0.00000 0.02082 0.02099 -0.15772 D65 -2.26190 0.00047 0.00000 0.02069 0.02145 -2.24044 D66 -1.84835 0.00006 0.00000 0.00394 0.00494 -1.84341 D67 0.11567 -0.00050 0.00000 -0.01779 -0.01786 0.09781 D68 2.81690 -0.00037 0.00000 0.01561 0.01623 2.83314 D69 1.28130 0.00013 0.00000 0.01390 0.01418 1.29548 D70 -3.03786 -0.00042 0.00000 -0.00784 -0.00862 -3.04649 D71 -0.33663 -0.00029 0.00000 0.02556 0.02547 -0.31116 D72 2.22737 -0.00062 0.00000 0.10956 0.10907 2.33644 D73 -0.05365 -0.00010 0.00000 -0.05608 -0.05607 -0.10972 D74 -1.85472 0.00021 0.00000 -0.02153 -0.02055 -1.87527 D75 1.76933 0.00007 0.00000 -0.06308 -0.06226 1.70707 D76 -0.94216 -0.00014 0.00000 -0.03339 -0.03239 -0.97455 D77 1.78770 -0.00020 0.00000 -0.03042 -0.03093 1.75677 D78 -0.01336 0.00012 0.00000 0.00412 0.00458 -0.00878 D79 -2.67250 -0.00002 0.00000 -0.03743 -0.03713 -2.70962 D80 0.89920 -0.00024 0.00000 -0.00773 -0.00726 0.89195 D81 -1.87391 -0.00007 0.00000 -0.06920 -0.06979 -1.94369 D82 2.60821 0.00025 0.00000 -0.03465 -0.03427 2.57394 D83 -0.05092 0.00011 0.00000 -0.07620 -0.07598 -0.12690 D84 -2.76241 -0.00011 0.00000 -0.04651 -0.04611 -2.80852 D85 0.85897 -0.00038 0.00000 -0.04821 -0.04922 0.80975 D86 -0.94210 -0.00006 0.00000 -0.01367 -0.01371 -0.95580 D87 2.68195 -0.00020 0.00000 -0.05522 -0.05541 2.62654 D88 -0.02953 -0.00041 0.00000 -0.02552 -0.02554 -0.05508 D89 2.86572 -0.00014 0.00000 0.01571 0.01587 2.88159 D90 -0.50142 -0.00013 0.00000 -0.09005 -0.08949 -0.59091 D91 -1.85169 -0.00013 0.00000 0.02397 0.02418 -1.82751 D92 1.06436 -0.00012 0.00000 -0.08178 -0.08118 0.98318 D93 1.61586 0.00005 0.00000 0.00801 0.00851 1.62438 D94 -1.75127 0.00007 0.00000 -0.09775 -0.09685 -1.84813 D95 -3.11615 0.00017 0.00000 -0.08008 -0.08048 3.08656 D96 0.61881 0.00017 0.00000 0.06230 0.06437 0.68318 D97 -1.79160 0.00037 0.00000 -0.05727 -0.05814 -1.84974 D98 1.94335 0.00037 0.00000 0.08511 0.08672 2.03007 D99 1.69286 0.00013 0.00000 -0.03248 -0.03264 1.66021 D100 -0.85538 0.00013 0.00000 0.10990 0.11221 -0.74316 D101 -0.04695 -0.00014 0.00000 -0.08893 -0.08802 -0.13497 D102 -0.46712 0.00062 0.00000 -0.09795 -0.09301 -0.56013 D103 0.00914 -0.00017 0.00000 -0.03848 -0.03908 -0.02995 D104 -2.19223 -0.00005 0.00000 -0.09334 -0.09322 -2.28545 D105 -2.61240 0.00071 0.00000 -0.10236 -0.09821 -2.71062 D106 -2.13614 -0.00008 0.00000 -0.04288 -0.04428 -2.18043 D107 1.97054 -0.00014 0.00000 -0.09645 -0.09677 1.87377 D108 1.55037 0.00062 0.00000 -0.10547 -0.10176 1.44861 D109 2.02663 -0.00017 0.00000 -0.04600 -0.04783 1.97880 D110 -0.16806 -0.00010 0.00000 0.12803 0.13013 -0.03793 D111 0.12458 -0.00070 0.00000 0.18232 0.18087 0.30545 D112 -0.09561 -0.00029 0.00000 0.08086 0.08166 -0.01396 D113 1.97916 0.00002 0.00000 0.13486 0.13622 2.11537 D114 2.27180 -0.00058 0.00000 0.18915 0.18695 2.45875 D115 2.05161 -0.00017 0.00000 0.08769 0.08774 2.13935 D116 -2.18194 0.00030 0.00000 0.12930 0.13135 -2.05060 D117 -1.88930 -0.00030 0.00000 0.18359 0.18208 -1.70722 D118 -2.10949 0.00010 0.00000 0.08213 0.08287 -2.02662 Item Value Threshold Converged? Maximum Force 0.005996 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.244231 0.001800 NO RMS Displacement 0.042875 0.001200 NO Predicted change in Energy=-1.328722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686477 -0.704906 0.237548 2 1 0 -1.191783 -1.544419 -0.194155 3 6 0 0.692565 -0.713853 0.256172 4 1 0 1.201606 -1.564522 -0.148964 5 6 0 -1.413132 0.418945 0.580423 6 1 0 -1.023107 1.111333 1.294471 7 6 0 1.412401 0.420791 0.595366 8 1 0 1.012375 1.119965 1.299369 9 8 0 2.783231 0.521718 0.594448 10 8 0 -2.766782 0.549432 0.488890 11 6 0 1.085795 0.864079 -2.129112 12 6 0 -1.193559 1.065845 -2.059736 13 8 0 -0.089129 0.421487 -2.665532 14 8 0 -2.303282 0.944188 -2.483737 15 8 0 2.141784 0.553625 -2.591822 16 6 0 0.743824 1.707135 -0.952381 17 1 0 1.442532 2.447005 -0.630860 18 6 0 -0.639713 1.815248 -0.917783 19 1 0 -1.205975 2.599970 -0.469962 20 6 0 -3.611217 -0.501428 -0.058533 21 1 0 -3.287563 -0.763671 -1.050574 22 1 0 -3.613487 -1.369270 0.587078 23 1 0 -4.596707 -0.070259 -0.098680 24 6 0 3.621493 -0.486036 -0.023713 25 1 0 3.572505 -1.410717 0.536181 26 1 0 3.351624 -0.643611 -1.052802 27 1 0 4.618286 -0.081568 0.030854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070740 0.000000 3 C 1.379197 2.107938 0.000000 4 H 2.110258 2.393899 1.070932 0.000000 5 C 1.381533 2.122208 2.412951 3.361994 0.000000 6 H 2.128175 3.049176 2.711623 3.767366 1.068356 7 C 2.408426 3.356660 1.385869 2.130711 2.825573 8 H 2.709929 3.766679 2.133876 3.056133 2.625147 9 O 3.697413 4.548797 2.451928 2.721507 4.197645 10 O 2.442173 2.707653 3.690140 4.541339 1.363002 11 C 3.347200 3.838266 2.886881 3.135682 3.712730 12 C 2.944521 3.208407 3.476812 4.038155 2.727110 13 O 3.170719 3.344897 3.230542 3.455914 3.505598 14 O 3.569168 3.559604 4.385351 4.901941 3.233779 15 O 4.193840 4.611210 3.437703 3.367200 4.766414 16 C 3.046250 3.859286 2.706365 3.399821 2.943023 17 H 3.901455 4.802269 3.367536 4.047545 3.706083 18 C 2.772752 3.480773 3.090225 3.924842 2.189169 19 H 3.419452 4.153580 3.887563 4.821045 2.429628 20 C 2.946723 2.638160 4.320499 4.929667 2.467171 21 H 2.903164 2.394852 4.189450 4.648322 2.751768 22 H 3.021744 2.550619 4.368199 4.874936 2.835369 23 H 3.975641 3.711573 5.340088 5.987970 3.291755 24 C 4.321431 4.931212 2.951077 2.652297 5.150866 25 H 4.327387 4.821795 2.976252 2.472699 5.310951 26 H 4.239695 4.710761 2.964614 2.507504 5.147752 27 H 5.345258 5.995620 3.982692 3.728967 6.077051 6 7 8 9 10 6 H 0.000000 7 C 2.626270 0.000000 8 H 2.035506 1.069806 0.000000 9 O 3.914829 1.374541 1.997685 0.000000 10 O 2.001273 4.182518 3.906969 5.551086 0.000000 11 C 4.028588 2.779561 3.438800 3.227426 4.668542 12 C 3.358842 3.775803 4.019037 4.812029 3.039277 13 O 4.126721 3.589993 4.173922 4.346029 4.139634 14 O 3.992698 4.853980 5.033524 5.960396 3.034333 15 O 5.042900 3.272279 4.091169 3.250352 5.795241 16 C 2.919824 2.120660 2.342491 2.820829 3.967605 17 H 3.401513 2.368561 2.381565 2.646806 4.751099 18 C 2.352988 2.906080 2.851065 3.959370 2.847005 19 H 2.315751 3.569262 3.200315 4.622322 2.749585 20 C 3.336155 5.149253 5.084331 6.508624 1.455009 21 H 3.760670 5.118762 5.249741 6.419725 2.089355 22 H 3.655662 5.335160 5.301155 6.670375 2.099516 23 H 4.013433 6.068954 5.901947 7.436017 2.019377 24 C 5.085421 2.466918 3.337257 1.449267 6.491919 25 H 5.296734 2.832662 3.679820 2.088218 6.635584 26 H 5.265718 2.758622 3.756993 2.096305 6.421453 27 H 5.902970 3.293743 4.006920 2.012218 7.426115 11 12 13 14 15 11 C 0.000000 12 C 2.289319 0.000000 13 O 1.365314 1.414904 0.000000 14 O 3.408522 1.194179 2.282266 0.000000 15 O 1.193982 3.416138 2.236038 4.463500 0.000000 16 C 1.487408 2.321840 2.298171 3.494567 2.443899 17 H 2.208545 3.301252 3.254013 4.441028 2.814109 18 C 2.312881 1.473908 2.302247 2.445081 3.482933 19 H 3.319383 2.209315 3.288413 2.828602 4.460639 20 C 5.311670 3.508023 4.478094 3.111610 6.373987 21 H 4.789476 2.958106 3.773946 2.437119 5.795561 22 H 5.869310 4.334912 5.119315 4.061851 6.850261 23 H 6.106265 4.088751 5.210451 3.460838 7.211951 24 C 3.561640 5.453298 4.644516 6.572688 3.140958 25 H 4.296767 5.965527 5.197644 7.013584 3.961061 26 H 2.926696 4.959319 3.946405 6.045382 2.294704 27 H 4.247139 6.282091 5.448240 7.435284 3.662644 16 17 18 19 20 16 C 0.000000 17 H 1.067228 0.000000 18 C 1.388186 2.194809 0.000000 19 H 2.198089 2.657794 1.066295 0.000000 20 C 4.964182 5.878877 3.864600 3.946281 0.000000 21 H 4.729335 5.732225 3.698590 3.998025 1.075950 22 H 5.551609 6.450632 4.609674 4.761125 1.081651 23 H 5.692909 6.564468 4.459133 4.331863 1.076433 24 C 3.735426 3.703948 4.924749 5.746913 7.232811 25 H 4.465228 4.558595 5.501240 6.319161 7.265422 26 H 3.512366 3.657127 4.689881 5.624253 7.034909 27 H 4.379231 4.113023 5.669601 6.431444 8.240692 21 22 23 24 25 21 H 0.000000 22 H 1.776198 0.000000 23 H 1.760903 1.767601 0.000000 24 C 6.990464 7.314240 8.229053 0.000000 25 H 7.070855 7.186292 8.302764 1.082089 0.000000 26 H 6.640273 7.192257 8.025898 1.075493 1.778231 27 H 8.008571 8.350428 9.215910 1.077111 1.765121 26 27 26 H 0.000000 27 H 1.759158 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.628156 1.297593 -0.739106 2 1 0 1.123389 1.193714 -1.682736 3 6 0 -0.750838 1.281188 -0.721994 4 1 0 -1.270279 1.178894 -1.652913 5 6 0 1.372454 1.253565 0.423956 6 1 0 0.983416 1.676104 1.324786 7 6 0 -1.452056 1.191233 0.469994 8 1 0 -1.051047 1.623188 1.362794 9 8 0 -2.820001 1.119014 0.583462 10 8 0 2.730256 1.159145 0.496294 11 6 0 -1.060130 -1.510233 -0.053871 12 6 0 1.221254 -1.453201 0.127828 13 8 0 0.115375 -1.830624 -0.670005 14 8 0 2.336423 -1.779854 -0.147411 15 8 0 -2.113091 -1.866525 -0.489674 16 6 0 -0.723603 -0.685307 1.137191 17 1 0 -1.412115 -0.655893 1.952090 18 6 0 0.661000 -0.652819 1.231418 19 1 0 1.235300 -0.486294 2.114274 20 6 0 3.562130 1.028185 -0.690249 21 1 0 3.253048 0.177964 -1.272710 22 1 0 3.531935 1.932098 -1.283544 23 1 0 4.557572 0.869022 -0.312796 24 6 0 -3.667656 0.861751 -0.563565 25 1 0 -3.650667 1.705924 -1.240321 26 1 0 -3.380402 -0.043248 -1.068685 27 1 0 -4.656120 0.747549 -0.151178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0431354 0.4924587 0.3887487 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.7398284336 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629602433 A.U. after 14 cycles Convg = 0.3197D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674477 -0.002347698 -0.000768181 2 1 -0.000184939 -0.000293668 -0.000026370 3 6 -0.001760879 0.001093667 0.000495477 4 1 0.000440295 0.000436528 -0.000245649 5 6 -0.000597637 0.001553419 -0.001515110 6 1 -0.000846377 0.000181339 0.000314599 7 6 0.006453721 0.001282692 -0.001254307 8 1 -0.000035845 -0.000303123 -0.000498106 9 8 -0.005661403 0.000932870 0.000277191 10 8 -0.002419489 -0.002628593 0.003398025 11 6 0.007660046 0.003358373 0.004884591 12 6 0.003220735 -0.000228666 -0.002339154 13 8 -0.020518495 -0.000493013 -0.000868922 14 8 0.004123334 -0.001473650 0.000538058 15 8 0.006160685 -0.000297615 -0.001454289 16 6 0.001057406 0.000434935 -0.001569019 17 1 0.000240360 -0.000368298 0.001369495 18 6 -0.000641734 -0.003063361 0.001493746 19 1 -0.000215522 0.000266828 -0.001404800 20 6 0.003375416 0.003025210 -0.001587004 21 1 -0.001413224 -0.000565502 -0.000716532 22 1 0.001285640 0.000514218 0.000956641 23 1 0.000154716 -0.000071004 -0.000184697 24 6 0.001234477 -0.000733010 0.000332531 25 1 -0.000116871 -0.000365271 0.000009223 26 1 -0.000759596 0.000785233 0.000230405 27 1 0.000439655 -0.000632840 0.000132159 ------------------------------------------------------------------- Cartesian Forces: Max 0.020518495 RMS 0.003071895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012593672 RMS 0.001311125 Search for a saddle point. Step number 88 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 65 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05985 -0.00361 0.00039 0.00114 0.00248 Eigenvalues --- 0.00293 0.00708 0.00883 0.01048 0.01362 Eigenvalues --- 0.01543 0.01717 0.01924 0.01998 0.02112 Eigenvalues --- 0.02345 0.02761 0.02869 0.03258 0.03735 Eigenvalues --- 0.03820 0.04221 0.04304 0.04656 0.04805 Eigenvalues --- 0.04831 0.05109 0.05216 0.05410 0.05586 Eigenvalues --- 0.06032 0.06092 0.07299 0.08207 0.08500 Eigenvalues --- 0.09608 0.10907 0.11065 0.11512 0.11970 Eigenvalues --- 0.12240 0.12747 0.14473 0.14617 0.14872 Eigenvalues --- 0.15383 0.16381 0.16705 0.17898 0.18327 Eigenvalues --- 0.21088 0.25825 0.27949 0.31883 0.33172 Eigenvalues --- 0.34278 0.34817 0.36358 0.36650 0.39108 Eigenvalues --- 0.40040 0.40057 0.40186 0.40395 0.40578 Eigenvalues --- 0.40674 0.40784 0.40963 0.41179 0.41659 Eigenvalues --- 0.45405 0.50616 0.54549 0.71622 0.80809 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D33 D5 1 -0.52856 -0.52382 0.15360 -0.15153 -0.15153 D11 D18 R28 D8 D82 1 0.14596 0.14253 -0.14122 -0.14013 -0.13619 RFO step: Lambda0=3.080899725D-06 Lambda=-3.72411562D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.03178935 RMS(Int)= 0.00168258 Iteration 2 RMS(Cart)= 0.00132826 RMS(Int)= 0.00082389 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00082388 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02340 0.00033 0.00000 0.00053 0.00053 2.02394 R2 2.60631 0.00083 0.00000 0.00048 0.00048 2.60678 R3 2.61072 0.00130 0.00000 0.00142 0.00141 2.61213 R4 2.02377 -0.00004 0.00000 0.00041 0.00041 2.02417 R5 2.61891 0.00085 0.00000 0.00661 0.00661 2.62553 R6 2.01890 0.00002 0.00000 -0.00070 -0.00070 2.01820 R7 2.57570 -0.00073 0.00000 -0.00146 -0.00136 2.57434 R8 4.13693 0.00075 0.00000 0.05739 0.05798 4.19491 R9 2.02164 -0.00051 0.00000 -0.00051 -0.00051 2.02113 R10 2.59751 -0.00388 0.00000 -0.01475 -0.01478 2.58273 R11 4.00747 -0.00149 0.00000 -0.05302 -0.05260 3.95487 R12 2.73872 0.00160 0.00000 0.01148 0.01185 2.75057 R13 2.74957 -0.00311 0.00000 -0.01004 -0.00949 2.74008 R14 2.58007 0.01259 0.00000 0.06403 0.06478 2.64485 R15 2.25630 0.00492 0.00000 0.00300 0.00486 2.26116 R16 2.81079 -0.00113 0.00000 0.00244 0.00229 2.81309 R17 5.53065 0.00053 0.00000 -0.07199 -0.07305 5.45761 R18 2.67378 -0.00804 0.00000 -0.04201 -0.04136 2.63242 R19 2.25667 -0.00297 0.00000 0.00397 0.00631 2.26298 R20 2.78528 0.00063 0.00000 -0.00901 -0.00815 2.77713 R21 5.59001 -0.00111 0.00000 0.01123 0.01080 5.60081 R22 4.60549 0.00030 0.00000 0.05787 0.05927 4.66476 R23 4.33636 -0.00073 0.00000 -0.09276 -0.09097 4.24539 R24 2.01677 0.00031 0.00000 0.00155 0.00155 2.01832 R25 2.62329 0.00194 0.00000 0.00102 0.00017 2.62346 R26 6.63741 -0.00002 0.00000 -0.14561 -0.14696 6.49045 R27 2.01500 -0.00028 0.00000 -0.00073 -0.00073 2.01428 R28 6.98932 -0.00052 0.00000 0.04211 0.03971 7.02903 R29 2.03325 -0.00033 0.00000 -0.00023 -0.00021 2.03304 R30 2.04402 0.00016 0.00000 0.00007 0.00007 2.04409 R31 2.03416 -0.00016 0.00000 -0.00028 -0.00028 2.03388 R32 2.04485 0.00032 0.00000 -0.00139 -0.00139 2.04346 R33 2.03239 0.00016 0.00000 -0.00117 -0.00118 2.03121 R34 2.03544 0.00018 0.00000 -0.00004 -0.00004 2.03540 A1 2.06261 0.00051 0.00000 0.00215 0.00199 2.06461 A2 2.08249 0.00050 0.00000 0.00366 0.00359 2.08608 A3 2.12686 -0.00098 0.00000 -0.00409 -0.00398 2.12288 A4 2.06612 -0.00013 0.00000 -0.00067 -0.00077 2.06534 A5 2.11454 0.00155 0.00000 0.01198 0.01207 2.12662 A6 2.08982 -0.00139 0.00000 -0.01034 -0.01041 2.07942 A7 2.09563 0.00030 0.00000 0.00612 0.00604 2.10167 A8 2.19393 0.00008 0.00000 0.00252 0.00238 2.19631 A9 1.73471 -0.00072 0.00000 -0.00599 -0.00608 1.72863 A10 1.92347 -0.00057 0.00000 -0.00431 -0.00401 1.91945 A11 1.48576 0.00043 0.00000 -0.01332 -0.01311 1.47265 A12 1.81713 0.00083 0.00000 0.00756 0.00717 1.82430 A13 2.09662 -0.00028 0.00000 -0.01070 -0.01064 2.08598 A14 2.18702 0.00048 0.00000 0.00682 0.00672 2.19375 A15 1.72565 -0.00063 0.00000 -0.00266 -0.00262 1.72303 A16 1.90220 -0.00023 0.00000 -0.00229 -0.00214 1.90006 A17 1.53676 0.00003 0.00000 0.00682 0.00670 1.54346 A18 1.84356 0.00065 0.00000 0.00782 0.00745 1.85100 A19 2.12477 0.00049 0.00000 0.00229 0.00203 2.12680 A20 2.13235 -0.00070 0.00000 0.00353 0.00327 2.13562 A21 2.12298 0.00191 0.00000 0.00443 0.00585 2.12883 A22 1.87205 -0.00210 0.00000 -0.01030 -0.01037 1.86168 A23 2.27015 0.00117 0.00000 0.07841 0.07778 2.34793 A24 2.28803 0.00020 0.00000 0.00592 0.00455 2.29258 A25 2.12581 -0.00284 0.00000 -0.01276 -0.01237 2.11343 A26 1.84415 0.00180 0.00000 0.01297 0.01261 1.85676 A27 2.00090 -0.00182 0.00000 -0.06073 -0.06037 1.94052 A28 2.31323 0.00103 0.00000 -0.00023 -0.00029 2.31294 A29 1.93464 -0.00027 0.00000 -0.00428 -0.00465 1.92999 A30 1.73261 -0.00002 0.00000 0.02547 0.02475 1.75736 A31 1.56503 -0.00040 0.00000 -0.00386 -0.00334 1.56169 A32 1.92118 0.00008 0.00000 0.01011 0.00975 1.93093 A33 0.90310 -0.00027 0.00000 0.02175 0.02159 0.92469 A34 2.07232 0.00025 0.00000 -0.00685 -0.00718 2.06514 A35 1.86816 -0.00028 0.00000 -0.00541 -0.00506 1.86310 A36 2.20310 0.00025 0.00000 -0.00415 -0.00439 2.19871 A37 1.55731 0.00001 0.00000 -0.03524 -0.03529 1.52202 A38 2.48621 -0.00036 0.00000 0.04661 0.04653 2.53273 A39 1.64404 -0.00034 0.00000 -0.00980 -0.01053 1.63352 A40 1.89599 0.00031 0.00000 -0.00824 -0.00832 1.88767 A41 1.56515 0.00015 0.00000 -0.00475 -0.00433 1.56082 A42 0.83242 -0.00042 0.00000 -0.01536 -0.01534 0.81707 A43 1.89189 0.00082 0.00000 0.01000 0.01029 1.90217 A44 2.09442 -0.00066 0.00000 -0.00044 -0.00080 2.09362 A45 2.21063 -0.00027 0.00000 0.00016 0.00007 2.21069 A46 2.28937 0.00019 0.00000 -0.04356 -0.04349 2.24588 A47 1.71938 0.00007 0.00000 0.03284 0.03241 1.75179 A48 1.92660 0.00177 0.00000 0.01376 0.01141 1.93801 A49 1.93492 -0.00119 0.00000 -0.00776 -0.00640 1.92851 A50 1.82975 -0.00078 0.00000 -0.00208 -0.00192 1.82783 A51 1.93414 -0.00008 0.00000 -0.00170 -0.00153 1.93262 A52 1.91626 -0.00016 0.00000 -0.00478 -0.00387 1.91239 A53 1.91954 0.00042 0.00000 0.00254 0.00231 1.92185 A54 1.95707 -0.00077 0.00000 -0.02118 -0.02254 1.93454 A55 0.71263 -0.00013 0.00000 -0.00625 -0.00514 0.70749 A56 2.08620 -0.00046 0.00000 -0.07223 -0.07381 2.01239 A57 1.58310 -0.00085 0.00000 -0.00312 -0.00235 1.58074 A58 1.92551 0.00001 0.00000 0.00302 0.00373 1.92924 A59 1.94429 -0.00052 0.00000 -0.01411 -0.01510 1.92919 A60 1.82611 0.00069 0.00000 0.00334 0.00329 1.82940 A61 1.93749 -0.00008 0.00000 0.00198 0.00162 1.93911 A62 1.91407 -0.00019 0.00000 -0.00004 -0.00016 1.91391 A63 1.91315 0.00014 0.00000 0.00605 0.00686 1.92001 A64 2.06085 -0.00041 0.00000 0.04096 0.04112 2.10198 A65 0.76488 0.00080 0.00000 0.02609 0.02692 0.79181 A66 2.34284 0.00039 0.00000 0.07814 0.07731 2.42015 A67 1.63172 -0.00021 0.00000 0.02890 0.02965 1.66137 D1 -0.01438 -0.00011 0.00000 -0.00290 -0.00298 -0.01736 D2 2.95617 -0.00004 0.00000 0.00249 0.00204 2.95821 D3 -2.99433 -0.00037 0.00000 -0.01551 -0.01525 -3.00959 D4 -0.02378 -0.00029 0.00000 -0.01011 -0.01023 -0.03401 D5 2.77542 -0.00036 0.00000 -0.00797 -0.00799 2.76743 D6 0.06712 0.00031 0.00000 -0.01979 -0.02038 0.04673 D7 -1.94068 -0.00022 0.00000 -0.02598 -0.02590 -1.96659 D8 -0.52960 -0.00010 0.00000 0.00463 0.00428 -0.52532 D9 3.04528 0.00057 0.00000 -0.00719 -0.00812 3.03716 D10 1.03748 0.00004 0.00000 -0.01338 -0.01364 1.02384 D11 0.55543 -0.00061 0.00000 -0.00305 -0.00279 0.55265 D12 -3.09774 -0.00078 0.00000 -0.01918 -0.01836 -3.11610 D13 -1.06615 -0.00022 0.00000 -0.00748 -0.00711 -1.07326 D14 -2.75949 -0.00041 0.00000 0.00339 0.00323 -2.75626 D15 -0.12948 -0.00058 0.00000 -0.01274 -0.01234 -0.14183 D16 1.90211 -0.00002 0.00000 -0.00104 -0.00109 1.90102 D17 -0.05238 -0.00066 0.00000 -0.01826 -0.01843 -0.07081 D18 -2.79640 -0.00022 0.00000 -0.03115 -0.03171 -2.82811 D19 1.91676 -0.00086 0.00000 -0.01827 -0.01896 1.89781 D20 1.12957 0.00035 0.00000 0.03833 0.03843 1.16800 D21 -0.80810 -0.00046 0.00000 0.03310 0.03311 -0.77499 D22 -3.05812 -0.00031 0.00000 0.03715 0.03699 -3.02112 D23 1.44749 -0.00035 0.00000 -0.01517 -0.01536 1.43213 D24 -3.06428 0.00071 0.00000 0.04267 0.04287 -3.02140 D25 1.28124 -0.00009 0.00000 0.03744 0.03755 1.31879 D26 -0.96878 0.00006 0.00000 0.04149 0.04143 -0.92734 D27 -2.74635 0.00002 0.00000 -0.01083 -0.01092 -2.75727 D28 -1.15080 0.00023 0.00000 0.03507 0.03555 -1.11525 D29 -3.08846 -0.00057 0.00000 0.02984 0.03022 -3.05824 D30 0.94470 -0.00043 0.00000 0.03389 0.03411 0.97881 D31 -0.83287 -0.00046 0.00000 -0.01843 -0.01824 -0.85111 D32 0.21980 -0.00040 0.00000 0.05575 0.05526 0.27506 D33 2.89710 -0.00060 0.00000 0.03865 0.03859 2.93569 D34 -1.75637 -0.00041 0.00000 0.04829 0.04800 -1.70837 D35 -0.95517 -0.00024 0.00000 0.01879 0.01854 -0.93662 D36 -3.03369 -0.00042 0.00000 0.02431 0.02432 -3.00936 D37 1.00083 -0.00054 0.00000 0.02778 0.02793 1.02876 D38 -1.47552 -0.00009 0.00000 -0.01743 -0.01728 -1.49280 D39 -3.05300 0.00007 0.00000 0.02867 0.02839 -3.02462 D40 1.15166 -0.00011 0.00000 0.03420 0.03417 1.18583 D41 -1.09701 -0.00022 0.00000 0.03766 0.03777 -1.05923 D42 2.70983 0.00022 0.00000 -0.00755 -0.00743 2.70239 D43 1.32464 0.00027 0.00000 0.02864 0.02818 1.35282 D44 -0.75388 0.00009 0.00000 0.03416 0.03396 -0.71992 D45 -3.00255 -0.00003 0.00000 0.03763 0.03757 -2.96498 D46 0.80429 0.00042 0.00000 -0.00758 -0.00764 0.79665 D47 -1.19734 0.00048 0.00000 -0.00774 -0.00851 -1.20585 D48 0.96278 0.00001 0.00000 -0.01301 -0.01440 0.94838 D49 3.02846 0.00032 0.00000 -0.01103 -0.01202 3.01644 D50 -0.97436 0.00067 0.00000 0.08193 0.08296 -0.89140 D51 1.17567 0.00098 0.00000 0.08400 0.08451 1.26018 D52 -3.03690 0.00042 0.00000 0.08185 0.08290 -2.95400 D53 -3.00304 0.00038 0.00000 -0.01375 -0.01430 -3.01734 D54 0.15389 0.00002 0.00000 -0.01692 -0.01685 0.13704 D55 2.25564 -0.00132 0.00000 -0.01712 -0.01776 2.23788 D56 1.91002 0.00047 0.00000 0.03016 0.02957 1.93959 D57 -2.71944 0.00005 0.00000 0.03861 0.03796 -2.68147 D58 -0.08740 0.00048 0.00000 0.01037 0.01024 -0.07716 D59 -1.21425 0.00004 0.00000 0.02662 0.02669 -1.18756 D60 0.43948 -0.00038 0.00000 0.03508 0.03509 0.47457 D61 3.07152 0.00005 0.00000 0.00683 0.00736 3.07888 D62 -2.09232 0.00249 0.00000 0.05890 0.05903 -2.03330 D63 2.98621 0.00051 0.00000 0.02478 0.02515 3.01136 D64 -0.15772 -0.00026 0.00000 0.01714 0.01712 -0.14061 D65 -2.24044 -0.00049 0.00000 0.02134 0.02267 -2.21777 D66 -1.84341 0.00034 0.00000 0.00161 0.00188 -1.84153 D67 0.09781 0.00071 0.00000 -0.00893 -0.00907 0.08874 D68 2.83314 0.00043 0.00000 0.01285 0.01306 2.84619 D69 1.29548 -0.00055 0.00000 -0.00722 -0.00747 1.28801 D70 -3.04649 -0.00018 0.00000 -0.01777 -0.01842 -3.06490 D71 -0.31116 -0.00046 0.00000 0.00401 0.00371 -0.30745 D72 2.33644 0.00147 0.00000 0.11423 0.11362 2.45006 D73 -0.10972 -0.00003 0.00000 -0.03934 -0.03958 -0.14930 D74 -1.87527 -0.00010 0.00000 -0.02902 -0.02843 -1.90371 D75 1.70707 0.00030 0.00000 -0.05272 -0.05245 1.65462 D76 -0.97455 0.00033 0.00000 -0.02449 -0.02466 -0.99920 D77 1.75677 -0.00015 0.00000 -0.00829 -0.00924 1.74754 D78 -0.00878 -0.00022 0.00000 0.00204 0.00191 -0.00688 D79 -2.70962 0.00017 0.00000 -0.02167 -0.02210 -2.73173 D80 0.89195 0.00021 0.00000 0.00656 0.00569 0.89763 D81 -1.94369 0.00030 0.00000 -0.04035 -0.04080 -1.98449 D82 2.57394 0.00023 0.00000 -0.03002 -0.02966 2.54428 D83 -0.12690 0.00062 0.00000 -0.05373 -0.05367 -0.18057 D84 -2.80852 0.00065 0.00000 -0.02550 -0.02588 -2.83440 D85 0.80975 -0.00018 0.00000 -0.01290 -0.01288 0.79688 D86 -0.95580 -0.00025 0.00000 -0.00257 -0.00173 -0.95754 D87 2.62654 0.00014 0.00000 -0.02628 -0.02575 2.60079 D88 -0.05508 0.00017 0.00000 0.00195 0.00205 -0.05303 D89 2.88159 0.00092 0.00000 -0.06492 -0.06325 2.81834 D90 -0.59091 0.00051 0.00000 0.02260 0.02128 -0.56963 D91 -1.82751 0.00040 0.00000 -0.04240 -0.04115 -1.86866 D92 0.98318 0.00000 0.00000 0.04512 0.04339 1.02656 D93 1.62438 0.00072 0.00000 -0.06279 -0.06182 1.56256 D94 -1.84813 0.00032 0.00000 0.02473 0.02272 -1.82541 D95 3.08656 0.00018 0.00000 -0.08253 -0.08273 3.00383 D96 0.68318 -0.00053 0.00000 0.04716 0.04755 0.73073 D97 -1.84974 0.00005 0.00000 -0.06454 -0.06423 -1.91397 D98 2.03007 -0.00066 0.00000 0.06516 0.06604 2.09612 D99 1.66021 0.00015 0.00000 -0.04069 -0.04044 1.61977 D100 -0.74316 -0.00056 0.00000 0.08900 0.08984 -0.65333 D101 -0.13497 0.00009 0.00000 -0.09430 -0.09437 -0.22935 D102 -0.56013 0.00092 0.00000 -0.10629 -0.10287 -0.66300 D103 -0.02995 0.00023 0.00000 -0.05095 -0.05216 -0.08211 D104 -2.28545 0.00043 0.00000 -0.09284 -0.09311 -2.37857 D105 -2.71062 0.00126 0.00000 -0.10482 -0.10161 -2.81222 D106 -2.18043 0.00056 0.00000 -0.04949 -0.05091 -2.23133 D107 1.87377 0.00006 0.00000 -0.09171 -0.09244 1.78133 D108 1.44861 0.00089 0.00000 -0.10370 -0.10093 1.34768 D109 1.97880 0.00019 0.00000 -0.04837 -0.05023 1.92857 D110 -0.03793 0.00010 0.00000 -0.03254 -0.03188 -0.06981 D111 0.30545 0.00099 0.00000 -0.05536 -0.05792 0.24753 D112 -0.01396 0.00020 0.00000 -0.00526 -0.00441 -0.01837 D113 2.11537 -0.00033 0.00000 -0.03734 -0.03668 2.07869 D114 2.45875 0.00057 0.00000 -0.06016 -0.06272 2.39603 D115 2.13935 -0.00022 0.00000 -0.01006 -0.00921 2.13013 D116 -2.05060 -0.00053 0.00000 -0.03208 -0.03120 -2.08180 D117 -1.70722 0.00037 0.00000 -0.05490 -0.05725 -1.76446 D118 -2.02662 -0.00042 0.00000 -0.00480 -0.00374 -2.03036 Item Value Threshold Converged? Maximum Force 0.012594 0.000450 NO RMS Force 0.001311 0.000300 NO Maximum Displacement 0.184096 0.001800 NO RMS Displacement 0.032050 0.001200 NO Predicted change in Energy=-1.583047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686210 -0.717760 0.250202 2 1 0 -1.184199 -1.566919 -0.171728 3 6 0 0.693071 -0.712294 0.270982 4 1 0 1.210814 -1.564254 -0.120763 5 6 0 -1.420849 0.401764 0.593222 6 1 0 -1.039429 1.101966 1.303731 7 6 0 1.416796 0.427579 0.598483 8 1 0 1.008592 1.128854 1.295256 9 8 0 2.779626 0.529073 0.616403 10 8 0 -2.773511 0.529358 0.494067 11 6 0 1.070905 0.826274 -2.135202 12 6 0 -1.206813 1.098473 -2.045939 13 8 0 -0.158279 0.432362 -2.676316 14 8 0 -2.330603 1.003855 -2.448675 15 8 0 2.112760 0.476208 -2.608210 16 6 0 0.763907 1.674045 -0.950707 17 1 0 1.482051 2.405791 -0.651462 18 6 0 -0.615926 1.821731 -0.911278 19 1 0 -1.158503 2.610036 -0.441863 20 6 0 -3.610593 -0.505405 -0.081278 21 1 0 -3.240331 -0.810815 -1.044119 22 1 0 -3.680265 -1.352065 0.588318 23 1 0 -4.576106 -0.043895 -0.196099 24 6 0 3.632050 -0.457977 -0.029894 25 1 0 3.588272 -1.400771 0.497882 26 1 0 3.354291 -0.578546 -1.061233 27 1 0 4.626586 -0.050161 0.038672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071022 0.000000 3 C 1.379449 2.109625 0.000000 4 H 2.110182 2.395556 1.071147 0.000000 5 C 1.382277 2.125291 2.411146 3.361644 0.000000 6 H 2.132156 3.053012 2.712871 3.768488 1.067983 7 C 2.419862 3.366960 1.389369 2.127709 2.837767 8 H 2.715598 3.771944 2.130380 3.049399 2.631292 9 O 3.701448 4.552608 2.452350 2.717831 4.202468 10 O 2.443685 2.713590 3.688992 4.542694 1.362279 11 C 3.340905 3.829895 2.880915 3.129243 3.719320 12 C 2.973549 3.258450 3.500938 4.079380 2.737953 13 O 3.188416 3.364907 3.274385 3.520190 3.504981 14 O 3.598878 3.620443 4.414103 4.955400 3.231609 15 O 4.174963 4.580475 3.423127 3.341315 4.768763 16 C 3.043970 3.860800 2.681820 3.372701 2.962360 17 H 3.907803 4.808478 3.346020 4.014532 3.740614 18 C 2.793383 3.514658 3.087474 3.927695 2.219848 19 H 3.431653 4.185760 3.869671 4.810558 2.452895 20 C 2.950761 2.649978 4.323010 4.936464 2.464322 21 H 2.864867 2.358059 4.148597 4.607922 2.731620 22 H 3.079128 2.618049 4.431261 4.946763 2.860227 23 H 3.972980 3.718230 5.331899 5.983778 3.282878 24 C 4.335126 4.944302 2.965266 2.663549 5.163257 25 H 4.335786 4.822080 2.984572 2.462063 5.324426 26 H 4.250281 4.729269 2.979056 2.539803 5.147834 27 H 5.358754 6.009163 3.995614 3.739706 6.089601 6 7 8 9 10 6 H 0.000000 7 C 2.642955 0.000000 8 H 2.048215 1.069537 0.000000 9 O 3.922474 1.366722 1.989256 0.000000 10 O 1.997618 4.192843 3.912238 5.554484 0.000000 11 C 4.044227 2.784174 3.444340 3.252596 4.666985 12 C 3.353851 3.785022 4.009056 4.827419 3.038102 13 O 4.131049 3.633894 4.197627 4.413913 4.110981 14 O 3.969547 4.864181 5.018253 5.977839 3.013476 15 O 5.062721 3.281709 4.108793 3.293271 5.788142 16 C 2.943091 2.092827 2.324103 2.798198 3.988860 17 H 3.446824 2.340927 2.375803 2.610220 4.789890 18 C 2.367209 2.890500 2.826293 3.941389 2.881040 19 H 2.309881 3.532364 3.147663 4.578121 2.795253 20 C 3.333583 5.158214 5.089452 6.510899 1.449987 21 H 3.743675 5.091227 5.223825 6.386902 2.092845 22 H 3.675337 5.398821 5.351645 6.728273 2.090655 23 H 4.008812 6.063705 5.898164 7.422617 2.013529 24 C 5.102420 2.467067 3.340148 1.455539 6.502352 25 H 5.322470 2.840474 3.699939 2.095770 6.648134 26 H 5.265163 2.742414 3.737721 2.090819 6.418439 27 H 5.918741 3.293081 4.007363 2.020037 7.436711 11 12 13 14 15 11 C 0.000000 12 C 2.295662 0.000000 13 O 1.399595 1.393019 0.000000 14 O 3.420535 1.197519 2.257746 0.000000 15 O 1.196555 3.423876 2.272483 4.477425 0.000000 16 C 1.488621 2.326920 2.317311 3.502722 2.449803 17 H 2.205765 3.299036 3.268813 4.442042 2.819566 18 C 2.309616 1.469594 2.292411 2.443896 3.483639 19 H 3.319558 2.204590 3.276506 2.825055 4.466256 20 C 5.282840 3.494349 4.419513 3.085580 6.332907 21 H 4.738912 2.963819 3.702513 2.468483 5.723495 22 H 5.893754 4.366052 5.123124 4.073729 6.864365 23 H 6.033743 4.009868 5.088761 3.348755 7.129496 24 C 3.555430 5.468233 4.707743 6.598537 3.135069 25 H 4.269659 5.975792 5.241426 7.035446 3.917652 26 H 2.888040 4.958398 3.996070 6.061931 2.246563 27 H 4.258724 6.300279 5.522583 7.463265 3.688140 16 17 18 19 20 16 C 0.000000 17 H 1.068050 0.000000 18 C 1.388275 2.193203 0.000000 19 H 2.197877 2.656722 1.065910 0.000000 20 C 4.964087 5.893657 3.882330 3.981048 0.000000 21 H 4.713511 5.727271 3.719603 4.049562 1.075840 22 H 5.592549 6.504463 4.659608 4.808202 1.081687 23 H 5.660079 6.550541 4.435658 4.334024 1.076286 24 C 3.690482 3.634557 4.900940 5.703667 7.242981 25 H 4.419269 4.499674 5.481380 6.285026 7.277414 26 H 3.434599 3.546754 4.641815 5.560214 7.033866 27 H 4.344197 4.049208 5.647152 6.385516 8.250622 21 22 23 24 25 21 H 0.000000 22 H 1.775203 0.000000 23 H 1.758294 1.768941 0.000000 24 C 6.955773 7.392668 8.220275 0.000000 25 H 7.025357 7.269262 8.305407 1.081353 0.000000 26 H 6.598734 7.266658 7.995342 1.074871 1.778100 27 H 7.977433 8.426200 9.205689 1.077087 1.764403 26 27 26 H 0.000000 27 H 1.762872 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.611477 1.309839 -0.752005 2 1 0 1.098903 1.216893 -1.701144 3 6 0 -0.767312 1.282141 -0.719563 4 1 0 -1.295812 1.185103 -1.646185 5 6 0 1.364678 1.277622 0.406589 6 1 0 0.982527 1.696203 1.311762 7 6 0 -1.470615 1.180451 0.474325 8 1 0 -1.063272 1.611737 1.364253 9 8 0 -2.830492 1.118099 0.595883 10 8 0 2.722224 1.185699 0.473121 11 6 0 -1.043966 -1.513854 -0.082739 12 6 0 1.236751 -1.447099 0.170123 13 8 0 0.188645 -1.848921 -0.654811 14 8 0 2.367912 -1.756817 -0.071950 15 8 0 -2.081594 -1.874452 -0.557124 16 6 0 -0.746777 -0.676840 1.111865 17 1 0 -1.453959 -0.666765 1.912191 18 6 0 0.634824 -0.644347 1.243892 19 1 0 1.184533 -0.451904 2.136612 20 6 0 3.547875 1.022469 -0.707607 21 1 0 3.195246 0.208222 -1.315954 22 1 0 3.578964 1.941042 -1.277962 23 1 0 4.527268 0.790042 -0.326610 24 6 0 -3.690215 0.816399 -0.539215 25 1 0 -3.683718 1.633295 -1.247709 26 1 0 -3.388849 -0.103507 -1.006440 27 1 0 -4.675704 0.710103 -0.117754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0417762 0.4912056 0.3879447 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.6969481978 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.629583771 A.U. after 13 cycles Convg = 0.8941D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001073535 0.000082945 0.000207839 2 1 0.000024430 0.000225459 -0.000211947 3 6 0.000263308 -0.001182966 0.000435676 4 1 0.000020736 -0.000001221 -0.000504605 5 6 -0.001611965 0.002548587 -0.002809760 6 1 -0.000152669 -0.000168546 0.000300129 7 6 -0.002997008 0.000611186 -0.000225792 8 1 -0.000251017 0.000108238 0.000145550 9 8 0.003118638 -0.001488276 -0.000719713 10 8 0.001362573 -0.000880115 0.003592743 11 6 -0.002407530 -0.002437209 -0.004029831 12 6 -0.006024975 -0.000003198 -0.002152548 13 8 0.012369684 0.000235339 0.003004104 14 8 0.003528985 0.001223856 0.003051150 15 8 -0.005268375 0.000803409 -0.000050174 16 6 0.000558918 0.000468335 -0.004165217 17 1 0.000237381 -0.000438456 0.001225284 18 6 -0.003744979 -0.002239398 0.004928882 19 1 0.000141484 0.000831436 -0.001375416 20 6 0.001077530 0.001350598 -0.001551874 21 1 -0.000829088 -0.000025057 -0.000975395 22 1 0.000998059 0.000180703 0.000612028 23 1 -0.000168872 -0.000675911 -0.000243592 24 6 -0.001400274 0.001319185 0.000734629 25 1 -0.000515494 -0.000300273 0.000606031 26 1 0.000549031 0.000042306 0.000002435 27 1 0.000047954 -0.000190954 0.000169387 ------------------------------------------------------------------- Cartesian Forces: Max 0.012369684 RMS 0.002278156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008260619 RMS 0.000898797 Search for a saddle point. Step number 89 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05987 -0.00194 0.00051 0.00120 0.00237 Eigenvalues --- 0.00300 0.00711 0.00870 0.01069 0.01358 Eigenvalues --- 0.01527 0.01717 0.01913 0.01988 0.02114 Eigenvalues --- 0.02339 0.02756 0.02873 0.03240 0.03739 Eigenvalues --- 0.03804 0.04219 0.04300 0.04635 0.04806 Eigenvalues --- 0.04832 0.05098 0.05213 0.05396 0.05554 Eigenvalues --- 0.06020 0.06083 0.07299 0.08191 0.08483 Eigenvalues --- 0.09601 0.10837 0.11088 0.11548 0.11980 Eigenvalues --- 0.12250 0.12784 0.14480 0.14614 0.14890 Eigenvalues --- 0.15392 0.16329 0.16719 0.17827 0.18325 Eigenvalues --- 0.20997 0.26778 0.28033 0.31859 0.33134 Eigenvalues --- 0.34269 0.34825 0.36304 0.36719 0.39093 Eigenvalues --- 0.40040 0.40056 0.40186 0.40396 0.40578 Eigenvalues --- 0.40678 0.40784 0.40963 0.41181 0.41648 Eigenvalues --- 0.45408 0.50619 0.54506 0.71750 0.80784 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D33 1 -0.52627 -0.52336 0.15308 -0.15252 -0.14818 D11 D8 D18 R28 D82 1 0.14503 -0.14053 0.13973 -0.13868 -0.13826 RFO step: Lambda0=3.563687863D-05 Lambda=-1.94529108D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.03677250 RMS(Int)= 0.00206613 Iteration 2 RMS(Cart)= 0.00169176 RMS(Int)= 0.00106604 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00106603 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02394 -0.00011 0.00000 -0.00005 -0.00005 2.02389 R2 2.60678 -0.00111 0.00000 -0.00057 -0.00062 2.60616 R3 2.61213 0.00041 0.00000 0.00161 0.00146 2.61358 R4 2.02417 0.00020 0.00000 -0.00017 -0.00017 2.02401 R5 2.62553 -0.00041 0.00000 -0.00356 -0.00345 2.62207 R6 2.01820 0.00003 0.00000 0.00072 0.00072 2.01891 R7 2.57434 -0.00189 0.00000 0.00303 0.00272 2.57706 R8 4.19491 -0.00089 0.00000 -0.05313 -0.05210 4.14281 R9 2.02113 0.00026 0.00000 -0.00058 -0.00058 2.02055 R10 2.58273 0.00152 0.00000 -0.00301 -0.00308 2.57966 R11 3.95487 -0.00002 0.00000 0.04631 0.04682 4.00169 R12 2.75057 -0.00189 0.00000 -0.00441 -0.00399 2.74658 R13 2.74008 0.00023 0.00000 -0.00156 -0.00065 2.73943 R14 2.64485 -0.00826 0.00000 0.00015 0.00115 2.64600 R15 2.26116 -0.00365 0.00000 -0.00522 -0.00289 2.25827 R16 2.81309 0.00081 0.00000 -0.00833 -0.00803 2.80505 R17 5.45761 -0.00115 0.00000 0.05499 0.05407 5.51168 R18 2.63242 0.00414 0.00000 -0.00445 -0.00363 2.62879 R19 2.26298 -0.00351 0.00000 -0.00615 -0.00287 2.26012 R20 2.77713 -0.00095 0.00000 0.00494 0.00615 2.78328 R21 5.60081 -0.00037 0.00000 -0.01508 -0.01581 5.58499 R22 4.66476 0.00035 0.00000 -0.08951 -0.08760 4.57715 R23 4.24539 0.00165 0.00000 0.08271 0.08485 4.33024 R24 2.01832 0.00020 0.00000 -0.00102 -0.00102 2.01731 R25 2.62346 0.00083 0.00000 0.00264 0.00159 2.62505 R26 6.49045 -0.00028 0.00000 0.14157 0.13955 6.63000 R27 2.01428 -0.00006 0.00000 0.00062 0.00062 2.01490 R28 7.02903 -0.00145 0.00000 -0.06159 -0.06498 6.96405 R29 2.03304 -0.00019 0.00000 0.00101 0.00114 2.03418 R30 2.04409 0.00017 0.00000 0.00082 0.00082 2.04491 R31 2.03388 -0.00011 0.00000 0.00042 0.00042 2.03430 R32 2.04346 0.00058 0.00000 0.00079 0.00079 2.04425 R33 2.03121 0.00058 0.00000 0.00064 0.00073 2.03194 R34 2.03540 -0.00002 0.00000 -0.00029 -0.00029 2.03511 A1 2.06461 -0.00030 0.00000 0.00054 0.00043 2.06504 A2 2.08608 -0.00045 0.00000 -0.00085 -0.00081 2.08527 A3 2.12288 0.00077 0.00000 -0.00044 -0.00045 2.12243 A4 2.06534 0.00029 0.00000 0.00028 0.00012 2.06546 A5 2.12662 -0.00065 0.00000 -0.00120 -0.00099 2.12562 A6 2.07942 0.00034 0.00000 0.00123 0.00111 2.08053 A7 2.10167 0.00020 0.00000 -0.00077 -0.00088 2.10079 A8 2.19631 -0.00022 0.00000 -0.00446 -0.00467 2.19163 A9 1.72863 -0.00021 0.00000 -0.00028 -0.00044 1.72818 A10 1.91945 -0.00020 0.00000 -0.00367 -0.00339 1.91606 A11 1.47265 0.00043 0.00000 0.01601 0.01623 1.48888 A12 1.82430 0.00045 0.00000 0.00909 0.00853 1.83283 A13 2.08598 0.00032 0.00000 0.00375 0.00385 2.08982 A14 2.19375 -0.00075 0.00000 -0.00080 -0.00096 2.19279 A15 1.72303 0.00023 0.00000 -0.00106 -0.00109 1.72194 A16 1.90006 0.00029 0.00000 0.00392 0.00411 1.90417 A17 1.54346 -0.00005 0.00000 -0.01298 -0.01304 1.53041 A18 1.85100 0.00022 0.00000 -0.00087 -0.00120 1.84980 A19 2.12680 -0.00037 0.00000 -0.00144 -0.00164 2.12516 A20 2.13562 -0.00041 0.00000 -0.00771 -0.00742 2.12820 A21 2.12883 -0.00139 0.00000 -0.00197 -0.00033 2.12850 A22 1.86168 0.00052 0.00000 -0.00241 -0.00280 1.85888 A23 2.34793 -0.00117 0.00000 -0.07821 -0.07862 2.26931 A24 2.29258 0.00087 0.00000 0.00440 0.00315 2.29574 A25 2.11343 0.00241 0.00000 0.00360 0.00455 2.11798 A26 1.85676 -0.00114 0.00000 0.00261 0.00187 1.85863 A27 1.94052 0.00056 0.00000 0.06740 0.06747 2.00799 A28 2.31294 -0.00128 0.00000 -0.00619 -0.00641 2.30652 A29 1.92999 0.00139 0.00000 -0.00026 -0.00012 1.92987 A30 1.75736 -0.00022 0.00000 -0.02558 -0.02640 1.73096 A31 1.56169 0.00009 0.00000 -0.00418 -0.00344 1.55825 A32 1.93093 -0.00033 0.00000 -0.00684 -0.00733 1.92361 A33 0.92469 -0.00017 0.00000 -0.02451 -0.02452 0.90017 A34 2.06514 -0.00011 0.00000 0.00869 0.00814 2.07328 A35 1.86310 0.00028 0.00000 0.00697 0.00742 1.87052 A36 2.19871 0.00008 0.00000 0.00488 0.00456 2.20327 A37 1.52202 0.00032 0.00000 0.04062 0.04041 1.56243 A38 2.53273 -0.00052 0.00000 -0.05313 -0.05315 2.47958 A39 1.63352 0.00025 0.00000 0.02083 0.01989 1.65340 A40 1.88767 -0.00002 0.00000 0.01135 0.01098 1.89866 A41 1.56082 0.00013 0.00000 0.00223 0.00306 1.56388 A42 0.81707 -0.00002 0.00000 0.02002 0.01987 0.83694 A43 1.90217 -0.00107 0.00000 -0.00919 -0.00875 1.89342 A44 2.09362 0.00041 0.00000 -0.00260 -0.00335 2.09027 A45 2.21069 0.00054 0.00000 -0.00188 -0.00204 2.20866 A46 2.24588 -0.00080 0.00000 0.05498 0.05502 2.30090 A47 1.75179 0.00042 0.00000 -0.03953 -0.04012 1.71167 A48 1.93801 0.00068 0.00000 0.00573 0.00240 1.94041 A49 1.92851 -0.00058 0.00000 -0.00501 -0.00274 1.92578 A50 1.82783 0.00003 0.00000 0.00120 0.00104 1.82887 A51 1.93262 -0.00022 0.00000 0.00112 0.00117 1.93379 A52 1.91239 -0.00010 0.00000 -0.00092 0.00053 1.91292 A53 1.92185 0.00023 0.00000 -0.00216 -0.00246 1.91939 A54 1.93454 -0.00032 0.00000 0.03404 0.03209 1.96663 A55 0.70749 -0.00090 0.00000 0.00568 0.00722 0.71471 A56 2.01239 -0.00081 0.00000 0.09363 0.09131 2.10370 A57 1.58074 -0.00033 0.00000 0.00617 0.00737 1.58812 A58 1.92924 -0.00021 0.00000 -0.00397 -0.00314 1.92609 A59 1.92919 0.00019 0.00000 0.00503 0.00391 1.93310 A60 1.82940 -0.00027 0.00000 0.00118 0.00109 1.83049 A61 1.93911 0.00011 0.00000 -0.00084 -0.00115 1.93796 A62 1.91391 -0.00002 0.00000 0.00160 0.00149 1.91541 A63 1.92001 0.00018 0.00000 -0.00291 -0.00209 1.91792 A64 2.10198 0.00016 0.00000 -0.03454 -0.03415 2.06783 A65 0.79181 -0.00030 0.00000 -0.02585 -0.02474 0.76706 A66 2.42015 -0.00025 0.00000 -0.06893 -0.06978 2.35037 A67 1.66137 -0.00001 0.00000 -0.02283 -0.02186 1.63951 D1 -0.01736 0.00008 0.00000 0.00421 0.00409 -0.01327 D2 2.95821 -0.00008 0.00000 0.00653 0.00584 2.96406 D3 -3.00959 0.00002 0.00000 0.01006 0.01041 -2.99917 D4 -0.03401 -0.00014 0.00000 0.01237 0.01217 -0.02184 D5 2.76743 -0.00022 0.00000 0.00091 0.00088 2.76831 D6 0.04673 0.00050 0.00000 0.02895 0.02805 0.07479 D7 -1.96659 0.00019 0.00000 0.01934 0.01947 -1.94712 D8 -0.52532 -0.00014 0.00000 -0.00489 -0.00541 -0.53073 D9 3.03716 0.00058 0.00000 0.02315 0.02176 3.05893 D10 1.02384 0.00027 0.00000 0.01355 0.01318 1.03702 D11 0.55265 0.00004 0.00000 -0.00887 -0.00847 0.54417 D12 -3.11610 -0.00020 0.00000 0.00869 0.00975 -3.10636 D13 -1.07326 -0.00010 0.00000 0.00615 0.00665 -1.06661 D14 -2.75626 -0.00013 0.00000 -0.00663 -0.00680 -2.76306 D15 -0.14183 -0.00037 0.00000 0.01093 0.01142 -0.13041 D16 1.90102 -0.00027 0.00000 0.00839 0.00833 1.90935 D17 -0.07081 -0.00069 0.00000 -0.01943 -0.01945 -0.09026 D18 -2.82811 -0.00012 0.00000 0.00554 0.00476 -2.82336 D19 1.89781 -0.00070 0.00000 -0.01431 -0.01521 1.88260 D20 1.16800 -0.00072 0.00000 -0.04536 -0.04498 1.12303 D21 -0.77499 0.00033 0.00000 -0.04558 -0.04556 -0.82055 D22 -3.02112 -0.00030 0.00000 -0.04730 -0.04746 -3.06858 D23 1.43213 -0.00076 0.00000 0.01523 0.01509 1.44722 D24 -3.02140 -0.00046 0.00000 -0.04410 -0.04373 -3.06513 D25 1.31879 0.00060 0.00000 -0.04432 -0.04431 1.27448 D26 -0.92734 -0.00003 0.00000 -0.04605 -0.04621 -0.97355 D27 -2.75727 -0.00050 0.00000 0.01648 0.01634 -2.74093 D28 -1.11525 -0.00057 0.00000 -0.04417 -0.04324 -1.15849 D29 -3.05824 0.00049 0.00000 -0.04440 -0.04382 -3.10206 D30 0.97881 -0.00014 0.00000 -0.04612 -0.04572 0.93309 D31 -0.85111 -0.00061 0.00000 0.01641 0.01682 -0.83429 D32 0.27506 -0.00006 0.00000 -0.05508 -0.05556 0.21951 D33 2.93569 -0.00023 0.00000 -0.03894 -0.03882 2.89687 D34 -1.70837 -0.00011 0.00000 -0.05233 -0.05235 -1.76073 D35 -0.93662 0.00024 0.00000 -0.03717 -0.03727 -0.97389 D36 -3.00936 0.00035 0.00000 -0.04278 -0.04267 -3.05203 D37 1.02876 0.00032 0.00000 -0.04422 -0.04401 0.98475 D38 -1.49280 0.00068 0.00000 0.01049 0.01083 -1.48196 D39 -3.02462 -0.00009 0.00000 -0.03882 -0.03907 -3.06369 D40 1.18583 0.00003 0.00000 -0.04443 -0.04447 1.14136 D41 -1.05923 -0.00001 0.00000 -0.04588 -0.04581 -1.10504 D42 2.70239 0.00035 0.00000 0.00884 0.00903 2.71143 D43 1.35282 -0.00039 0.00000 -0.03902 -0.03947 1.31335 D44 -0.71992 -0.00027 0.00000 -0.04463 -0.04487 -0.76478 D45 -2.96498 -0.00031 0.00000 -0.04607 -0.04621 -3.01119 D46 0.79665 0.00005 0.00000 0.00864 0.00863 0.80528 D47 -1.20585 -0.00025 0.00000 0.02428 0.02350 -1.18235 D48 0.94838 -0.00012 0.00000 0.02394 0.02256 0.97094 D49 3.01644 0.00003 0.00000 0.02371 0.02270 3.03914 D50 -0.89140 0.00072 0.00000 -0.06926 -0.06743 -0.95883 D51 1.26018 0.00050 0.00000 -0.06737 -0.06619 1.19399 D52 -2.95400 0.00049 0.00000 -0.07175 -0.06987 -3.02387 D53 -3.01734 -0.00018 0.00000 0.01558 0.01485 -3.00249 D54 0.13704 0.00028 0.00000 0.01377 0.01368 0.15072 D55 2.23788 0.00009 0.00000 0.00763 0.00763 2.24550 D56 1.93959 -0.00063 0.00000 -0.02319 -0.02381 1.91578 D57 -2.68147 -0.00067 0.00000 -0.04026 -0.04080 -2.72227 D58 -0.07716 -0.00027 0.00000 -0.00727 -0.00720 -0.08436 D59 -1.18756 -0.00008 0.00000 -0.02517 -0.02510 -1.21266 D60 0.47457 -0.00013 0.00000 -0.04224 -0.04209 0.43248 D61 3.07888 0.00028 0.00000 -0.00925 -0.00849 3.07039 D62 -2.03330 -0.00063 0.00000 -0.04893 -0.04927 -2.08257 D63 3.01136 -0.00013 0.00000 -0.01571 -0.01497 2.99639 D64 -0.14061 -0.00030 0.00000 -0.01489 -0.01480 -0.15540 D65 -2.21777 0.00036 0.00000 -0.02424 -0.02319 -2.24095 D66 -1.84153 0.00001 0.00000 -0.00883 -0.00812 -1.84966 D67 0.08874 -0.00012 0.00000 0.00972 0.00966 0.09840 D68 2.84619 -0.00032 0.00000 -0.02325 -0.02282 2.82337 D69 1.28801 -0.00016 0.00000 -0.00779 -0.00782 1.28019 D70 -3.06490 -0.00029 0.00000 0.01076 0.00997 -3.05494 D71 -0.30745 -0.00049 0.00000 -0.02221 -0.02252 -0.32997 D72 2.45006 -0.00148 0.00000 -0.12030 -0.12030 2.32977 D73 -0.14930 0.00009 0.00000 0.05241 0.05224 -0.09706 D74 -1.90371 0.00024 0.00000 0.02787 0.02877 -1.87494 D75 1.65462 0.00053 0.00000 0.06402 0.06459 1.71922 D76 -0.99920 -0.00008 0.00000 0.03207 0.03232 -0.96688 D77 1.74754 -0.00017 0.00000 0.02324 0.02217 1.76970 D78 -0.00688 -0.00002 0.00000 -0.00130 -0.00130 -0.00817 D79 -2.73173 0.00027 0.00000 0.03485 0.03452 -2.69721 D80 0.89763 -0.00035 0.00000 0.00290 0.00225 0.89988 D81 -1.98449 0.00020 0.00000 0.06112 0.06055 -1.92394 D82 2.54428 0.00035 0.00000 0.03657 0.03709 2.58137 D83 -0.18057 0.00064 0.00000 0.07272 0.07291 -0.10766 D84 -2.83440 0.00003 0.00000 0.04077 0.04064 -2.79376 D85 0.79688 -0.00042 0.00000 0.02738 0.02722 0.82409 D86 -0.95754 -0.00027 0.00000 0.00284 0.00375 -0.95379 D87 2.60079 0.00002 0.00000 0.03898 0.03957 2.64037 D88 -0.05303 -0.00059 0.00000 0.00703 0.00730 -0.04573 D89 2.81834 -0.00029 0.00000 0.07656 0.07819 2.89653 D90 -0.56963 -0.00013 0.00000 -0.01082 -0.01199 -0.58162 D91 -1.86866 -0.00041 0.00000 0.04228 0.04342 -1.82524 D92 1.02656 -0.00025 0.00000 -0.04509 -0.04676 0.97980 D93 1.56256 0.00006 0.00000 0.06733 0.06827 1.63083 D94 -1.82541 0.00022 0.00000 -0.02005 -0.02191 -1.84732 D95 3.00383 -0.00045 0.00000 0.09021 0.08978 3.09360 D96 0.73073 -0.00036 0.00000 -0.06548 -0.06404 0.66669 D97 -1.91397 0.00040 0.00000 0.06797 0.06793 -1.84604 D98 2.09612 0.00049 0.00000 -0.08772 -0.08588 2.01023 D99 1.61977 -0.00021 0.00000 0.04065 0.04078 1.66055 D100 -0.65333 -0.00012 0.00000 -0.11504 -0.11304 -0.76636 D101 -0.22935 -0.00004 0.00000 0.10521 0.10576 -0.12359 D102 -0.66300 0.00075 0.00000 0.10966 0.11452 -0.54848 D103 -0.08211 -0.00015 0.00000 0.05659 0.05570 -0.02640 D104 -2.37857 0.00039 0.00000 0.10682 0.10675 -2.27182 D105 -2.81222 0.00118 0.00000 0.11127 0.11551 -2.69671 D106 -2.23133 0.00028 0.00000 0.05820 0.05670 -2.17464 D107 1.78133 0.00032 0.00000 0.10941 0.10871 1.89005 D108 1.34768 0.00111 0.00000 0.11386 0.11748 1.46516 D109 1.92857 0.00021 0.00000 0.06079 0.05866 1.98723 D110 -0.06981 -0.00004 0.00000 0.02628 0.02720 -0.04261 D111 0.24753 -0.00060 0.00000 0.06325 0.06008 0.30760 D112 -0.01837 -0.00028 0.00000 -0.00308 -0.00213 -0.02051 D113 2.07869 -0.00010 0.00000 0.02416 0.02513 2.10382 D114 2.39603 -0.00066 0.00000 0.06113 0.05800 2.45403 D115 2.13013 -0.00033 0.00000 -0.00520 -0.00421 2.12593 D116 -2.08180 0.00008 0.00000 0.02364 0.02484 -2.05696 D117 -1.76446 -0.00049 0.00000 0.06061 0.05771 -1.70675 D118 -2.03036 -0.00016 0.00000 -0.00572 -0.00450 -2.03486 Item Value Threshold Converged? Maximum Force 0.008261 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.208748 0.001800 NO RMS Displacement 0.036484 0.001200 NO Predicted change in Energy=-9.010394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689649 -0.704635 0.239074 2 1 0 -1.194665 -1.548504 -0.185042 3 6 0 0.689396 -0.706787 0.253290 4 1 0 1.200716 -1.557583 -0.149033 5 6 0 -1.416322 0.420143 0.584971 6 1 0 -1.028535 1.115789 1.297077 7 6 0 1.418679 0.424607 0.589985 8 1 0 1.016777 1.125792 1.290031 9 8 0 2.780314 0.521718 0.592162 10 8 0 -2.772688 0.541593 0.512499 11 6 0 1.100485 0.874612 -2.127810 12 6 0 -1.185797 1.059553 -2.069504 13 8 0 -0.106772 0.425440 -2.676760 14 8 0 -2.298842 0.931418 -2.487992 15 8 0 2.158572 0.569864 -2.592214 16 6 0 0.744870 1.709091 -0.952847 17 1 0 1.437469 2.450112 -0.620014 18 6 0 -0.640421 1.808055 -0.924255 19 1 0 -1.211902 2.593684 -0.484864 20 6 0 -3.606550 -0.499366 -0.055435 21 1 0 -3.290448 -0.749575 -1.053534 22 1 0 -3.600415 -1.374959 0.580396 23 1 0 -4.594895 -0.073778 -0.085635 24 6 0 3.620664 -0.492558 -0.022255 25 1 0 3.557075 -1.419806 0.531278 26 1 0 3.350037 -0.638750 -1.052580 27 1 0 4.620953 -0.098666 0.041465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070995 0.000000 3 C 1.379120 2.109576 0.000000 4 H 2.109888 2.395669 1.071058 0.000000 5 C 1.383049 2.125470 2.411231 3.361406 0.000000 6 H 2.132641 3.053315 2.713404 3.769312 1.068362 7 C 2.417307 3.365027 1.387541 2.126672 2.835009 8 H 2.714197 3.770700 2.130812 3.050450 2.629643 9 O 3.697195 4.548662 2.448672 2.714405 4.197871 10 O 2.442724 2.710208 3.689400 4.542258 1.363720 11 C 3.361658 3.861807 2.887812 3.137065 3.728276 12 C 2.947551 3.217645 3.468672 4.029027 2.740114 13 O 3.181023 3.359855 3.240528 3.468618 3.514803 14 O 3.564136 3.559887 4.373547 4.890067 3.237799 15 O 4.213420 4.639629 3.447494 3.378262 4.785058 16 C 3.050344 3.868236 2.700799 3.394860 2.949072 17 H 3.900653 4.806897 3.359804 4.042214 3.703631 18 C 2.769363 3.481395 3.078874 3.913857 2.192279 19 H 3.416979 4.153060 3.879809 4.813162 2.431176 20 C 2.938908 2.633377 4.312017 4.923250 2.460226 21 H 2.904653 2.405176 4.189126 4.652048 2.750506 22 H 3.006392 2.530542 4.353841 4.859658 2.827132 23 H 3.969177 3.707595 5.332852 5.982876 3.285878 24 C 4.323432 4.932435 2.951974 2.646979 5.154898 25 H 4.316423 4.807152 2.968038 2.456468 5.303109 26 H 4.241671 4.715357 2.964614 2.506039 5.149855 27 H 5.348714 5.997896 3.983946 3.723272 6.083852 6 7 8 9 10 6 H 0.000000 7 C 2.639426 0.000000 8 H 2.045349 1.069229 0.000000 9 O 3.918821 1.365095 1.990474 0.000000 10 O 1.996830 4.193716 3.912275 5.553609 0.000000 11 C 4.039894 2.773114 3.428081 3.216303 4.699320 12 C 3.370721 3.776154 4.017736 4.806638 3.074613 13 O 4.137343 3.605361 4.181901 4.362383 4.158362 14 O 3.996800 4.852913 5.030365 5.954244 3.062587 15 O 5.057892 3.270311 4.084676 3.244862 5.827295 16 C 2.925600 2.117605 2.333383 2.817790 3.985412 17 H 3.396591 2.359475 2.362007 2.644108 4.759249 18 C 2.358851 2.906329 2.848658 3.956717 2.866139 19 H 2.322307 3.574934 3.204992 4.625021 2.764392 20 C 3.329290 5.150070 5.081985 6.500309 1.449645 21 H 3.757818 5.124035 5.249903 6.417059 2.094671 22 H 3.651304 5.331964 5.298660 6.656667 2.088759 23 H 4.005731 6.071897 5.901041 7.430190 2.014171 24 C 5.093375 2.462674 3.334873 1.453428 6.498491 25 H 5.295612 2.824542 3.675444 2.092027 6.626714 26 H 5.269838 2.749344 3.747738 2.091996 6.428876 27 H 5.913390 3.290782 4.006033 2.018935 7.436245 11 12 13 14 15 11 C 0.000000 12 C 2.294491 0.000000 13 O 1.400205 1.391098 0.000000 14 O 3.418828 1.196001 2.257613 0.000000 15 O 1.195027 3.420208 2.271517 4.473268 0.000000 16 C 1.484370 2.322994 2.311911 3.496517 2.446204 17 H 2.206628 3.303967 3.273253 4.444749 2.818668 18 C 2.313140 1.472850 2.295143 2.442156 3.485623 19 H 3.316868 2.205747 3.275210 2.820830 4.460590 20 C 5.323414 3.513794 4.469346 3.110398 6.388672 21 H 4.803368 2.955451 3.761823 2.422125 5.813800 22 H 5.873109 4.333497 5.104512 4.053205 6.856655 23 H 6.124319 4.103916 5.206380 3.471829 7.232326 24 C 3.557220 5.449986 4.667215 6.568722 3.141837 25 H 4.286016 5.950304 5.207707 6.995427 3.958636 26 H 2.916653 4.948955 3.964844 6.036196 2.291464 27 H 4.248143 6.286176 5.478579 7.439274 3.666949 16 17 18 19 20 16 C 0.000000 17 H 1.067512 0.000000 18 C 1.389116 2.196002 0.000000 19 H 2.197833 2.656698 1.066239 0.000000 20 C 4.961602 5.870289 3.857067 3.935188 0.000000 21 H 4.726412 5.725306 3.685217 3.977576 1.076441 22 H 5.544700 6.438356 4.599687 4.752883 1.082119 23 H 5.695944 6.560868 4.458973 4.326589 1.076506 24 C 3.739445 3.712541 4.925776 5.752616 7.227293 25 H 4.461066 4.560095 5.491506 6.315361 7.246306 26 H 3.508447 3.658702 4.682636 5.619806 7.029070 27 H 4.390975 4.131391 5.678931 6.445772 8.237825 21 22 23 24 25 21 H 0.000000 22 H 1.776770 0.000000 23 H 1.759293 1.767954 0.000000 24 C 6.992357 7.299712 8.226470 0.000000 25 H 7.060411 7.157798 8.285347 1.081772 0.000000 26 H 6.641409 7.177562 8.023473 1.075259 1.778066 27 H 8.013300 8.337282 9.216758 1.076936 1.765550 26 27 26 H 0.000000 27 H 1.761776 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.636939 1.296556 -0.739255 2 1 0 1.132203 1.198733 -1.683805 3 6 0 -0.741904 1.278205 -0.718550 4 1 0 -1.263134 1.179315 -1.648983 5 6 0 1.379981 1.253774 0.426456 6 1 0 0.993819 1.675591 1.328867 7 6 0 -1.453996 1.190266 0.469079 8 1 0 -1.050430 1.617436 1.362337 9 8 0 -2.813214 1.127057 0.578687 10 8 0 2.739595 1.176055 0.498168 11 6 0 -1.078795 -1.509202 -0.043034 12 6 0 1.209372 -1.463919 0.121069 13 8 0 0.128644 -1.842800 -0.668634 14 8 0 2.326819 -1.787011 -0.157036 15 8 0 -2.134457 -1.866080 -0.474666 16 6 0 -0.727196 -0.682602 1.138688 17 1 0 -1.410442 -0.639754 1.957786 18 6 0 0.659092 -0.657012 1.223512 19 1 0 1.238489 -0.499593 2.104639 20 6 0 3.562142 1.018298 -0.685048 21 1 0 3.258731 0.158881 -1.257823 22 1 0 3.527070 1.914980 -1.289788 23 1 0 4.559270 0.867580 -0.308373 24 6 0 -3.662914 0.877121 -0.573699 25 1 0 -3.627878 1.715809 -1.256053 26 1 0 -3.377135 -0.034350 -1.067392 27 1 0 -4.656004 0.778692 -0.168885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0392449 0.4922695 0.3877995 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.9503289205 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630232254 A.U. after 13 cycles Convg = 0.7433D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000919690 0.000146822 0.000221974 2 1 0.000058724 0.000151862 -0.000123363 3 6 0.000319298 -0.000943335 0.000274206 4 1 -0.000038275 -0.000004113 -0.000425147 5 6 -0.001073774 0.001722877 -0.001692987 6 1 0.000071703 -0.000176438 0.000136797 7 6 -0.002704630 0.000371432 0.000138675 8 1 -0.000274310 0.000099476 0.000057501 9 8 0.002431676 -0.000736659 -0.000610368 10 8 0.000990813 -0.000289570 0.001946456 11 6 -0.003256366 -0.001405878 -0.002533993 12 6 -0.004106143 0.000216245 -0.001159371 13 8 0.010127945 0.000702848 0.002435942 14 8 0.001088104 0.000596818 0.001632427 15 8 -0.002637778 -0.000201523 -0.000696724 16 6 -0.000257759 0.000117648 -0.002138574 17 1 0.000120307 -0.000218530 0.000577518 18 6 -0.001371588 -0.001410975 0.003177274 19 1 0.000026651 0.000441734 -0.000904709 20 6 0.000395339 0.000402162 -0.001082558 21 1 -0.000379932 0.000380990 -0.000118314 22 1 0.000443929 0.000045140 0.000192048 23 1 -0.000153597 -0.000439629 -0.000144423 24 6 -0.000876880 0.000617244 0.000390829 25 1 -0.000196705 -0.000202604 0.000276856 26 1 0.000275052 0.000180944 0.000009105 27 1 0.000058508 -0.000164988 0.000162923 ------------------------------------------------------------------- Cartesian Forces: Max 0.010127945 RMS 0.001611536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006668147 RMS 0.000642546 Search for a saddle point. Step number 90 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 65 88 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05975 -0.00469 0.00037 0.00091 0.00143 Eigenvalues --- 0.00312 0.00706 0.00842 0.01066 0.01334 Eigenvalues --- 0.01510 0.01718 0.01933 0.01992 0.02111 Eigenvalues --- 0.02297 0.02756 0.02858 0.03258 0.03746 Eigenvalues --- 0.03816 0.04223 0.04279 0.04666 0.04769 Eigenvalues --- 0.04826 0.05121 0.05219 0.05431 0.05599 Eigenvalues --- 0.06033 0.06096 0.07302 0.08215 0.08489 Eigenvalues --- 0.09629 0.10932 0.11097 0.11709 0.11994 Eigenvalues --- 0.12298 0.12797 0.14521 0.14626 0.14989 Eigenvalues --- 0.15425 0.16498 0.16737 0.17993 0.18344 Eigenvalues --- 0.21104 0.27685 0.30058 0.31885 0.33205 Eigenvalues --- 0.34399 0.34857 0.36426 0.36789 0.39125 Eigenvalues --- 0.40041 0.40057 0.40187 0.40398 0.40578 Eigenvalues --- 0.40687 0.40784 0.40964 0.41184 0.41659 Eigenvalues --- 0.45414 0.50618 0.54589 0.71726 0.80933 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D33 1 -0.52736 -0.52495 0.15341 -0.15256 -0.14962 D11 R28 D8 D82 D18 1 0.14522 -0.14081 -0.14022 -0.13696 0.13614 RFO step: Lambda0=1.299679330D-05 Lambda=-4.93306962D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.02409096 RMS(Int)= 0.00098459 Iteration 2 RMS(Cart)= 0.00086021 RMS(Int)= 0.00041220 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00041220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02389 -0.00010 0.00000 -0.00043 -0.00043 2.02345 R2 2.60616 -0.00086 0.00000 -0.00147 -0.00142 2.60474 R3 2.61358 0.00032 0.00000 0.00123 0.00124 2.61483 R4 2.02401 0.00014 0.00000 0.00007 0.00007 2.02408 R5 2.62207 -0.00032 0.00000 -0.00306 -0.00302 2.61906 R6 2.01891 0.00000 0.00000 -0.00028 -0.00028 2.01864 R7 2.57706 -0.00094 0.00000 -0.00136 -0.00156 2.57549 R8 4.14281 -0.00073 0.00000 0.00852 0.00872 4.15152 R9 2.02055 0.00021 0.00000 0.00028 0.00028 2.02083 R10 2.57966 0.00146 0.00000 0.00568 0.00556 2.58522 R11 4.00169 -0.00004 0.00000 0.01399 0.01405 4.01574 R12 2.74658 -0.00104 0.00000 -0.00118 -0.00068 2.74590 R13 2.73943 0.00047 0.00000 -0.00023 0.00068 2.74011 R14 2.64600 -0.00667 0.00000 -0.03068 -0.03035 2.61566 R15 2.25827 -0.00140 0.00000 -0.00088 -0.00029 2.25799 R16 2.80505 0.00058 0.00000 0.00287 0.00291 2.80796 R17 5.51168 -0.00071 0.00000 -0.07967 -0.07993 5.43175 R18 2.62879 0.00345 0.00000 0.00937 0.00961 2.63841 R19 2.26012 -0.00130 0.00000 -0.00037 -0.00047 2.25965 R20 2.78328 -0.00063 0.00000 0.00471 0.00428 2.78756 R21 5.58499 -0.00010 0.00000 -0.09617 -0.09595 5.48905 R22 4.57715 0.00006 0.00000 -0.12966 -0.12911 4.44804 R23 4.33024 0.00094 0.00000 -0.05791 -0.05759 4.27265 R24 2.01731 0.00011 0.00000 -0.00014 -0.00014 2.01717 R25 2.62505 0.00000 0.00000 0.00088 0.00048 2.62553 R26 6.63000 -0.00003 0.00000 -0.09258 -0.09323 6.53678 R27 2.01490 -0.00006 0.00000 0.00096 0.00096 2.01586 R28 6.96405 -0.00078 0.00000 -0.13264 -0.13359 6.83046 R29 2.03418 -0.00044 0.00000 -0.00244 -0.00149 2.03269 R30 2.04491 0.00008 0.00000 0.00029 0.00029 2.04520 R31 2.03430 -0.00003 0.00000 0.00019 0.00019 2.03449 R32 2.04425 0.00033 0.00000 0.00043 0.00043 2.04469 R33 2.03194 0.00029 0.00000 -0.00078 -0.00057 2.03137 R34 2.03511 0.00000 0.00000 -0.00023 -0.00023 2.03488 A1 2.06504 -0.00024 0.00000 0.00105 0.00098 2.06602 A2 2.08527 -0.00028 0.00000 -0.00152 -0.00157 2.08370 A3 2.12243 0.00052 0.00000 0.00233 0.00234 2.12477 A4 2.06546 0.00021 0.00000 0.00325 0.00316 2.06862 A5 2.12562 -0.00061 0.00000 -0.00562 -0.00558 2.12004 A6 2.08053 0.00037 0.00000 0.00372 0.00369 2.08422 A7 2.10079 0.00005 0.00000 0.00343 0.00334 2.10413 A8 2.19163 -0.00014 0.00000 -0.00327 -0.00410 2.18753 A9 1.72818 -0.00011 0.00000 -0.01148 -0.01144 1.71675 A10 1.91606 -0.00005 0.00000 -0.00910 -0.00845 1.90761 A11 1.48888 0.00021 0.00000 -0.00155 -0.00163 1.48725 A12 1.83283 0.00027 0.00000 0.03542 0.03572 1.86855 A13 2.08982 0.00023 0.00000 -0.00174 -0.00174 2.08809 A14 2.19279 -0.00055 0.00000 0.00022 0.00015 2.19293 A15 1.72194 0.00024 0.00000 -0.00312 -0.00309 1.71884 A16 1.90417 0.00025 0.00000 0.00311 0.00338 1.90755 A17 1.53041 -0.00007 0.00000 -0.00903 -0.00912 1.52129 A18 1.84980 0.00005 0.00000 0.00783 0.00746 1.85726 A19 2.12516 -0.00026 0.00000 -0.00956 -0.00966 2.11550 A20 2.12820 -0.00026 0.00000 -0.00123 -0.00346 2.12474 A21 2.12850 -0.00134 0.00000 -0.00748 -0.00723 2.12127 A22 1.85888 0.00039 0.00000 0.00221 0.00223 1.86111 A23 2.26931 -0.00082 0.00000 0.00743 0.00726 2.27656 A24 2.29574 0.00095 0.00000 0.00527 0.00500 2.30074 A25 2.11798 0.00178 0.00000 0.00546 0.00583 2.12381 A26 1.85863 -0.00117 0.00000 -0.00369 -0.00345 1.85517 A27 2.00799 0.00066 0.00000 0.04477 0.04516 2.05315 A28 2.30652 -0.00061 0.00000 -0.00183 -0.00245 2.30407 A29 1.92987 0.00112 0.00000 0.00631 0.00589 1.93576 A30 1.73096 -0.00012 0.00000 0.01225 0.01200 1.74296 A31 1.55825 0.00014 0.00000 -0.01333 -0.01321 1.54504 A32 1.92361 -0.00026 0.00000 -0.00879 -0.00873 1.91487 A33 0.90017 -0.00003 0.00000 0.01456 0.01421 0.91438 A34 2.07328 -0.00013 0.00000 0.00596 0.00588 2.07915 A35 1.87052 0.00027 0.00000 0.00204 0.00207 1.87259 A36 2.20327 -0.00003 0.00000 -0.00100 -0.00107 2.20220 A37 1.56243 0.00020 0.00000 -0.00925 -0.00915 1.55328 A38 2.47958 -0.00024 0.00000 0.00736 0.00726 2.48684 A39 1.65340 0.00015 0.00000 0.02027 0.01977 1.67317 A40 1.89866 0.00005 0.00000 0.00501 0.00502 1.90368 A41 1.56388 0.00003 0.00000 0.00127 0.00157 1.56545 A42 0.83694 -0.00004 0.00000 0.01586 0.01545 0.85240 A43 1.89342 -0.00063 0.00000 -0.00630 -0.00618 1.88724 A44 2.09027 0.00019 0.00000 -0.00437 -0.00473 2.08554 A45 2.20866 0.00035 0.00000 -0.00071 -0.00076 2.20790 A46 2.30090 -0.00045 0.00000 0.02188 0.02223 2.32314 A47 1.71167 0.00019 0.00000 -0.01310 -0.01369 1.69798 A48 1.94041 0.00024 0.00000 0.00321 0.00364 1.94405 A49 1.92578 -0.00020 0.00000 -0.00674 -0.00690 1.91887 A50 1.82887 0.00013 0.00000 0.00574 0.00563 1.83449 A51 1.93379 -0.00019 0.00000 0.00291 0.00263 1.93642 A52 1.91292 -0.00004 0.00000 -0.00235 -0.00226 1.91066 A53 1.91939 0.00008 0.00000 -0.00276 -0.00272 1.91668 A54 1.96663 -0.00007 0.00000 0.05990 0.05938 2.02601 A55 0.71471 -0.00039 0.00000 0.01852 0.01894 0.73365 A56 2.10370 -0.00037 0.00000 0.07891 0.07899 2.18268 A57 1.58812 -0.00004 0.00000 0.04468 0.04421 1.63233 A58 1.92609 0.00000 0.00000 -0.00058 -0.00001 1.92609 A59 1.93310 0.00009 0.00000 -0.01040 -0.01093 1.92217 A60 1.83049 -0.00019 0.00000 0.00343 0.00321 1.83370 A61 1.93796 0.00003 0.00000 0.00066 0.00018 1.93815 A62 1.91541 -0.00006 0.00000 -0.00029 -0.00035 1.91506 A63 1.91792 0.00013 0.00000 0.00743 0.00813 1.92605 A64 2.06783 0.00014 0.00000 0.03898 0.03857 2.10640 A65 0.76706 0.00009 0.00000 0.01672 0.01712 0.78418 A66 2.35037 0.00021 0.00000 0.06311 0.06269 2.41306 A67 1.63951 0.00004 0.00000 0.03243 0.03243 1.67195 D1 -0.01327 0.00009 0.00000 0.01165 0.01174 -0.00153 D2 2.96406 -0.00005 0.00000 0.02153 0.02134 2.98540 D3 -2.99917 0.00007 0.00000 -0.00200 -0.00173 -3.00091 D4 -0.02184 -0.00006 0.00000 0.00788 0.00787 -0.01397 D5 2.76831 -0.00009 0.00000 -0.00068 -0.00063 2.76768 D6 0.07479 0.00031 0.00000 0.02693 0.02685 0.10163 D7 -1.94712 0.00011 0.00000 -0.00867 -0.00875 -1.95587 D8 -0.53073 -0.00007 0.00000 0.01335 0.01320 -0.51753 D9 3.05893 0.00033 0.00000 0.04096 0.04068 3.09960 D10 1.03702 0.00013 0.00000 0.00536 0.00508 1.04210 D11 0.54417 0.00003 0.00000 -0.02782 -0.02763 0.51654 D12 -3.10636 -0.00006 0.00000 -0.02307 -0.02230 -3.12865 D13 -1.06661 -0.00007 0.00000 -0.01520 -0.01494 -1.08155 D14 -2.76306 -0.00012 0.00000 -0.01791 -0.01800 -2.78106 D15 -0.13041 -0.00022 0.00000 -0.01315 -0.01267 -0.14307 D16 1.90935 -0.00023 0.00000 -0.00528 -0.00531 1.90404 D17 -0.09026 -0.00036 0.00000 -0.11307 -0.11279 -0.20305 D18 -2.82336 -0.00003 0.00000 -0.09050 -0.09037 -2.91372 D19 1.88260 -0.00035 0.00000 -0.09914 -0.09890 1.78370 D20 1.12303 -0.00038 0.00000 -0.01540 -0.01518 1.10784 D21 -0.82055 0.00023 0.00000 -0.01777 -0.01767 -0.83821 D22 -3.06858 -0.00018 0.00000 -0.01887 -0.01887 -3.08745 D23 1.44722 -0.00042 0.00000 0.00307 0.00368 1.45091 D24 -3.06513 -0.00030 0.00000 -0.01210 -0.01194 -3.07707 D25 1.27448 0.00031 0.00000 -0.01447 -0.01442 1.26007 D26 -0.97355 -0.00010 0.00000 -0.01557 -0.01562 -0.98917 D27 -2.74093 -0.00034 0.00000 0.00637 0.00693 -2.73400 D28 -1.15849 -0.00029 0.00000 -0.02168 -0.02078 -1.17927 D29 -3.10206 0.00032 0.00000 -0.02405 -0.02326 -3.12532 D30 0.93309 -0.00009 0.00000 -0.02515 -0.02447 0.90863 D31 -0.83429 -0.00033 0.00000 -0.00321 -0.00191 -0.83620 D32 0.21951 -0.00002 0.00000 0.04129 0.04073 0.26024 D33 2.89687 -0.00008 0.00000 0.04452 0.04445 2.94132 D34 -1.76073 -0.00006 0.00000 0.03836 0.03814 -1.72258 D35 -0.97389 0.00018 0.00000 -0.00873 -0.00877 -0.98266 D36 -3.05203 0.00030 0.00000 -0.01335 -0.01321 -3.06524 D37 0.98475 0.00034 0.00000 -0.00363 -0.00381 0.98095 D38 -1.48196 0.00044 0.00000 -0.01475 -0.01475 -1.49671 D39 -3.06369 -0.00005 0.00000 -0.00547 -0.00555 -3.06924 D40 1.14136 0.00006 0.00000 -0.01008 -0.00999 1.13137 D41 -1.10504 0.00010 0.00000 -0.00037 -0.00059 -1.10564 D42 2.71143 0.00021 0.00000 -0.01149 -0.01154 2.69989 D43 1.31335 -0.00030 0.00000 -0.00654 -0.00682 1.30653 D44 -0.76478 -0.00018 0.00000 -0.01116 -0.01126 -0.77604 D45 -3.01119 -0.00014 0.00000 -0.00144 -0.00186 -3.01304 D46 0.80528 -0.00004 0.00000 -0.01256 -0.01280 0.79248 D47 -1.18235 -0.00011 0.00000 0.03061 0.02979 -1.15257 D48 0.97094 -0.00001 0.00000 0.02383 0.02251 0.99344 D49 3.03914 0.00007 0.00000 0.02931 0.02839 3.06752 D50 -0.95883 0.00042 0.00000 0.06641 0.06684 -0.89199 D51 1.19399 0.00021 0.00000 0.06761 0.06785 1.26185 D52 -3.02387 0.00027 0.00000 0.06422 0.06436 -2.95952 D53 -3.00249 -0.00013 0.00000 -0.00031 -0.00046 -3.00294 D54 0.15072 0.00024 0.00000 -0.00096 -0.00097 0.14974 D55 2.24550 0.00018 0.00000 -0.00698 -0.00749 2.23801 D56 1.91578 -0.00050 0.00000 -0.00695 -0.00712 1.90865 D57 -2.72227 -0.00043 0.00000 -0.01429 -0.01445 -2.73672 D58 -0.08436 -0.00025 0.00000 -0.00305 -0.00323 -0.08759 D59 -1.21266 -0.00006 0.00000 -0.00757 -0.00759 -1.22025 D60 0.43248 0.00000 0.00000 -0.01490 -0.01492 0.41756 D61 3.07039 0.00018 0.00000 -0.00367 -0.00370 3.06669 D62 -2.08257 -0.00048 0.00000 0.05882 0.05920 -2.02337 D63 2.99639 -0.00015 0.00000 0.00934 0.00967 3.00606 D64 -0.15540 -0.00022 0.00000 0.00418 0.00431 -0.15110 D65 -2.24095 0.00037 0.00000 0.00741 0.00755 -2.23341 D66 -1.84966 -0.00012 0.00000 -0.01913 -0.01910 -1.86876 D67 0.09840 -0.00015 0.00000 -0.00718 -0.00733 0.09107 D68 2.82337 -0.00026 0.00000 -0.03180 -0.03169 2.79168 D69 1.28019 -0.00018 0.00000 -0.02502 -0.02518 1.25501 D70 -3.05494 -0.00020 0.00000 -0.01307 -0.01341 -3.06834 D71 -0.32997 -0.00031 0.00000 -0.03769 -0.03776 -0.36773 D72 2.32977 -0.00119 0.00000 -0.03483 -0.03563 2.29414 D73 -0.09706 0.00005 0.00000 0.01645 0.01643 -0.08063 D74 -1.87494 0.00013 0.00000 -0.00597 -0.00548 -1.88041 D75 1.71922 0.00032 0.00000 0.02205 0.02242 1.74164 D76 -0.96688 -0.00008 0.00000 -0.00303 -0.00267 -0.96954 D77 1.76970 -0.00008 0.00000 0.02771 0.02741 1.79711 D78 -0.00817 0.00000 0.00000 0.00529 0.00550 -0.00268 D79 -2.69721 0.00020 0.00000 0.03330 0.03340 -2.66381 D80 0.89988 -0.00021 0.00000 0.00823 0.00831 0.90819 D81 -1.92394 0.00009 0.00000 0.04274 0.04235 -1.88159 D82 2.58137 0.00017 0.00000 0.02031 0.02044 2.60181 D83 -0.10766 0.00037 0.00000 0.04833 0.04834 -0.05933 D84 -2.79376 -0.00004 0.00000 0.02325 0.02325 -2.77051 D85 0.82409 -0.00022 0.00000 0.02580 0.02529 0.84938 D86 -0.95379 -0.00014 0.00000 0.00337 0.00339 -0.95040 D87 2.64037 0.00005 0.00000 0.03139 0.03129 2.67165 D88 -0.04573 -0.00035 0.00000 0.00631 0.00619 -0.03953 D89 2.89653 -0.00038 0.00000 -0.01072 -0.01032 2.88620 D90 -0.58162 -0.00012 0.00000 0.04401 0.04312 -0.53850 D91 -1.82524 -0.00036 0.00000 -0.02041 -0.01997 -1.84520 D92 0.97980 -0.00010 0.00000 0.03432 0.03347 1.01327 D93 1.63083 -0.00010 0.00000 -0.00688 -0.00632 1.62451 D94 -1.84732 0.00016 0.00000 0.04785 0.04712 -1.80020 D95 3.09360 -0.00030 0.00000 0.03190 0.03250 3.12610 D96 0.66669 -0.00013 0.00000 -0.02459 -0.02408 0.64261 D97 -1.84604 0.00025 0.00000 0.03379 0.03408 -1.81196 D98 2.01023 0.00042 0.00000 -0.02270 -0.02251 1.98773 D99 1.66055 -0.00016 0.00000 0.01372 0.01400 1.67455 D100 -0.76636 0.00002 0.00000 -0.04277 -0.04259 -0.80895 D101 -0.12359 -0.00003 0.00000 0.00023 0.00063 -0.12296 D102 -0.54848 0.00022 0.00000 -0.01427 -0.01478 -0.56326 D103 -0.02640 -0.00005 0.00000 -0.01268 -0.01292 -0.03932 D104 -2.27182 0.00019 0.00000 0.00455 0.00505 -2.26677 D105 -2.69671 0.00044 0.00000 -0.00996 -0.01036 -2.70707 D106 -2.17464 0.00017 0.00000 -0.00836 -0.00849 -2.18313 D107 1.89005 0.00024 0.00000 0.00767 0.00825 1.89830 D108 1.46516 0.00049 0.00000 -0.00684 -0.00716 1.45799 D109 1.98723 0.00022 0.00000 -0.00524 -0.00530 1.98193 D110 -0.04261 -0.00009 0.00000 -0.05532 -0.05564 -0.09825 D111 0.30760 -0.00040 0.00000 -0.05720 -0.05824 0.24937 D112 -0.02051 -0.00025 0.00000 -0.03109 -0.03097 -0.05148 D113 2.10382 -0.00001 0.00000 -0.06293 -0.06315 2.04067 D114 2.45403 -0.00032 0.00000 -0.06481 -0.06574 2.38829 D115 2.12593 -0.00017 0.00000 -0.03870 -0.03848 2.08744 D116 -2.05696 0.00001 0.00000 -0.05785 -0.05795 -2.11491 D117 -1.70675 -0.00029 0.00000 -0.05973 -0.06054 -1.76729 D118 -2.03486 -0.00014 0.00000 -0.03362 -0.03328 -2.06814 Item Value Threshold Converged? Maximum Force 0.006668 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.134369 0.001800 NO RMS Displacement 0.024060 0.001200 NO Predicted change in Energy=-1.127201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690196 -0.704600 0.256304 2 1 0 -1.201016 -1.553449 -0.149970 3 6 0 0.688164 -0.709145 0.259168 4 1 0 1.197660 -1.561044 -0.143235 5 6 0 -1.415139 0.421164 0.605238 6 1 0 -1.020119 1.126701 1.303280 7 6 0 1.414722 0.421735 0.596907 8 1 0 1.002372 1.129439 1.284430 9 8 0 2.779336 0.516888 0.614303 10 8 0 -2.774148 0.521647 0.583472 11 6 0 1.111319 0.880376 -2.142289 12 6 0 -1.172948 1.033359 -2.083855 13 8 0 -0.074050 0.422719 -2.691207 14 8 0 -2.284018 0.883494 -2.499654 15 8 0 2.170832 0.590554 -2.612566 16 6 0 0.743330 1.702319 -0.960374 17 1 0 1.427387 2.442618 -0.609015 18 6 0 -0.643139 1.787512 -0.932112 19 1 0 -1.221848 2.578721 -0.511360 20 6 0 -3.603311 -0.484378 -0.051288 21 1 0 -3.272960 -0.689156 -1.054267 22 1 0 -3.610533 -1.387127 0.545630 23 1 0 -4.591154 -0.057198 -0.078970 24 6 0 3.612149 -0.483661 -0.031238 25 1 0 3.514423 -1.436419 0.472181 26 1 0 3.351119 -0.567645 -1.070631 27 1 0 4.619872 -0.118918 0.073573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070766 0.000000 3 C 1.378370 2.109323 0.000000 4 H 2.111191 2.398698 1.071095 0.000000 5 C 1.383707 2.124920 2.412726 3.363938 0.000000 6 H 2.135105 3.054154 2.716382 3.772919 1.068216 7 C 2.411498 3.361735 1.385945 2.127519 2.829874 8 H 2.699172 3.756369 2.128446 3.052059 2.609083 9 O 3.695653 4.551221 2.449955 2.719074 4.195577 10 O 2.439996 2.705310 3.688852 4.543233 1.362893 11 C 3.392765 3.903810 2.910780 3.156613 3.760688 12 C 2.954639 3.229903 3.462631 4.014563 2.768511 13 O 3.215323 3.410745 3.250662 3.470551 3.558802 14 O 3.557754 3.554236 4.356772 4.863184 3.257154 15 O 4.253624 4.693665 3.483444 3.416728 4.821010 16 C 3.054269 3.877790 2.702866 3.394653 2.958291 17 H 3.890747 4.804973 3.351686 4.037205 3.693323 18 C 2.761371 3.476348 3.069986 3.901755 2.196892 19 H 3.413526 4.147995 3.879681 4.809073 2.437048 20 C 2.937575 2.631286 4.308556 4.921075 2.457464 21 H 2.896292 2.420270 4.173250 4.645063 2.727319 22 H 3.012959 2.513422 4.361251 4.860401 2.844859 23 H 3.968503 3.706324 5.330157 5.981308 3.283907 24 C 4.317599 4.932048 2.947010 2.646328 5.147566 25 H 4.273287 4.757745 2.926097 2.400346 5.269621 26 H 4.255789 4.747775 2.979886 2.546427 5.148155 27 H 5.345394 5.999216 3.980094 3.719982 6.082410 6 7 8 9 10 6 H 0.000000 7 C 2.631424 0.000000 8 H 2.022581 1.069376 0.000000 9 O 3.909274 1.368038 1.995467 0.000000 10 O 1.990184 4.190083 3.888812 5.553572 0.000000 11 C 4.059021 2.793851 3.437485 3.242408 4.759760 12 C 3.391865 3.775792 4.010809 4.813247 3.152827 13 O 4.164921 3.609451 4.178975 4.367732 4.245449 14 O 4.014834 4.845884 5.017982 5.955560 3.142741 15 O 5.079712 3.301654 4.103934 3.284569 5.888313 16 C 2.926639 2.125038 2.331188 2.833757 4.018718 17 H 3.373247 2.353375 2.343119 2.651926 4.771273 18 C 2.361305 2.904830 2.837926 3.964747 2.905273 19 H 2.332804 3.582226 3.205063 4.639800 2.799973 20 C 3.332162 5.140219 5.059729 6.494900 1.450006 21 H 3.732380 5.092624 5.201467 6.392883 2.096914 22 H 3.688307 5.341142 5.306394 6.667864 2.084320 23 H 4.008057 6.062733 5.878308 7.425249 2.018762 24 C 5.082530 2.458250 3.338264 1.453066 6.494098 25 H 5.274693 2.806606 3.681545 2.091879 6.587301 26 H 5.254901 2.740290 3.734035 2.083783 6.437509 27 H 5.905357 3.292289 4.013835 2.020943 7.439211 11 12 13 14 15 11 C 0.000000 12 C 2.290130 0.000000 13 O 1.384146 1.396186 0.000000 14 O 3.414094 1.195753 2.265605 0.000000 15 O 1.194875 3.414159 2.252521 4.465899 0.000000 16 C 1.485911 2.319879 2.302449 3.493522 2.450209 17 H 2.211657 3.304982 3.266470 4.447461 2.827909 18 C 2.316365 1.475112 2.298029 2.442729 3.489279 19 H 3.314811 2.205283 3.273762 2.820517 4.458492 20 C 5.335033 3.513050 4.499742 3.099371 6.407523 21 H 4.782167 2.904679 3.761497 2.353800 5.805241 22 H 5.887475 4.326056 5.124390 4.023570 6.878198 23 H 6.136329 4.110110 5.240070 3.473829 7.250045 24 C 3.545601 5.423259 4.635194 6.536588 3.145566 25 H 4.240036 5.882565 5.132305 6.916337 3.928042 26 H 2.874356 4.904796 3.916487 5.991885 2.260988 27 H 4.268323 6.288004 5.474512 7.435726 3.703578 16 17 18 19 20 16 C 0.000000 17 H 1.067440 0.000000 18 C 1.389371 2.195593 0.000000 19 H 2.198094 2.654525 1.066747 0.000000 20 C 4.949885 5.846903 3.834052 3.907123 0.000000 21 H 4.675313 5.665644 3.614522 3.896259 1.075655 22 H 5.546967 6.432790 4.589933 4.748789 1.082275 23 H 5.685903 6.538567 4.440454 4.299681 1.076608 24 C 3.724504 3.697313 4.906860 5.742493 7.215487 25 H 4.425251 4.535596 5.445281 6.286570 7.200176 26 H 3.459113 3.602155 4.638971 5.578927 7.029231 27 H 4.406078 4.149620 5.687280 6.461044 8.232246 21 22 23 24 25 21 H 0.000000 22 H 1.777861 0.000000 23 H 1.757331 1.766481 0.000000 24 C 6.963730 7.301791 8.214520 0.000000 25 H 6.996929 7.125505 8.240534 1.082002 0.000000 26 H 6.625214 7.193639 8.020203 1.074955 1.778118 27 H 7.993372 8.340908 9.212496 1.076814 1.765422 26 27 26 H 0.000000 27 H 1.766435 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.656323 1.291628 -0.746459 2 1 0 1.157438 1.194434 -1.687722 3 6 0 -0.721924 1.278346 -0.733677 4 1 0 -1.241051 1.172868 -1.664605 5 6 0 1.395470 1.259074 0.422834 6 1 0 1.005588 1.680416 1.323693 7 6 0 -1.433893 1.215125 0.453734 8 1 0 -1.016408 1.636063 1.343724 9 8 0 -2.796996 1.182867 0.565260 10 8 0 2.755984 1.222638 0.494607 11 6 0 -1.101317 -1.518052 -0.020333 12 6 0 1.184465 -1.484349 0.116625 13 8 0 0.081362 -1.870316 -0.647265 14 8 0 2.296463 -1.813364 -0.174985 15 8 0 -2.161269 -1.879886 -0.436630 16 6 0 -0.730459 -0.668628 1.141077 17 1 0 -1.405992 -0.589684 1.963787 18 6 0 0.656871 -0.652449 1.214597 19 1 0 1.244128 -0.508763 2.093478 20 6 0 3.574854 0.965609 -0.674112 21 1 0 3.249576 0.082111 -1.194361 22 1 0 3.563483 1.826816 -1.329484 23 1 0 4.569281 0.811173 -0.291556 24 6 0 -3.639682 0.892772 -0.582400 25 1 0 -3.560567 1.683350 -1.316876 26 1 0 -3.371534 -0.057423 -1.007553 27 1 0 -4.642551 0.858681 -0.191734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0252884 0.4940030 0.3861122 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1070.6580120059 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630322746 A.U. after 12 cycles Convg = 0.9965D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016322 -0.000046225 0.000303087 2 1 -0.000096317 0.000145965 -0.000458221 3 6 0.000590309 -0.000573733 0.000213180 4 1 -0.000188134 0.000063793 -0.000183423 5 6 -0.000764670 -0.000288119 0.000388632 6 1 0.000432299 -0.000311598 0.000037582 7 6 0.000382146 0.000644312 -0.000193370 8 1 0.000899565 -0.000387570 0.000391872 9 8 -0.000870428 0.000085725 -0.000161509 10 8 0.001334604 0.001621924 -0.001651052 11 6 0.000978353 0.000611519 0.001025749 12 6 -0.002159191 -0.000172535 0.000591521 13 8 -0.003155715 -0.000988662 -0.000383572 14 8 0.002502304 0.000358175 -0.000032806 15 8 0.001018399 0.000470366 -0.000015172 16 6 0.000540918 0.000495934 -0.000184187 17 1 0.000138316 0.000158524 -0.000443783 18 6 -0.001360844 -0.000509802 0.000151053 19 1 0.000073571 -0.000058476 -0.000218804 20 6 -0.000620409 -0.001102311 0.000408297 21 1 -0.000080256 0.000347067 0.000110482 22 1 0.000217490 -0.000137770 -0.000320120 23 1 -0.000024591 0.000038313 0.000236286 24 6 -0.001508237 -0.000002427 0.000548407 25 1 0.000243363 -0.000130818 0.000213230 26 1 0.001472048 -0.000387596 -0.000209848 27 1 -0.000011217 0.000056027 -0.000163511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003155715 RMS 0.000771876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002477106 RMS 0.000331059 Search for a saddle point. Step number 91 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 87 88 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05985 0.00006 0.00094 0.00108 0.00226 Eigenvalues --- 0.00325 0.00730 0.00897 0.01075 0.01361 Eigenvalues --- 0.01528 0.01716 0.01940 0.02014 0.02122 Eigenvalues --- 0.02302 0.02766 0.02857 0.03259 0.03739 Eigenvalues --- 0.03818 0.04247 0.04314 0.04666 0.04783 Eigenvalues --- 0.04837 0.05123 0.05229 0.05439 0.05586 Eigenvalues --- 0.06037 0.06090 0.07302 0.08183 0.08472 Eigenvalues --- 0.09629 0.10946 0.11110 0.11667 0.11993 Eigenvalues --- 0.12339 0.12799 0.14549 0.14651 0.14995 Eigenvalues --- 0.15556 0.16504 0.16825 0.17962 0.18336 Eigenvalues --- 0.21111 0.27705 0.30217 0.31943 0.33259 Eigenvalues --- 0.34550 0.34980 0.36476 0.36871 0.39124 Eigenvalues --- 0.40043 0.40057 0.40188 0.40402 0.40579 Eigenvalues --- 0.40689 0.40785 0.40967 0.41192 0.41659 Eigenvalues --- 0.45421 0.50565 0.54599 0.71871 0.80998 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D33 1 -0.52699 -0.52692 0.15316 -0.15256 -0.14928 D11 D8 R28 D82 D18 1 0.14492 -0.14021 -0.13968 -0.13616 0.13494 RFO step: Lambda0=3.294294266D-06 Lambda=-6.04608701D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02545604 RMS(Int)= 0.00105013 Iteration 2 RMS(Cart)= 0.00099521 RMS(Int)= 0.00050700 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00050700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02345 0.00010 0.00000 0.00010 0.00010 2.02356 R2 2.60474 0.00040 0.00000 0.00068 0.00096 2.60570 R3 2.61483 0.00011 0.00000 0.00006 0.00018 2.61500 R4 2.02408 -0.00007 0.00000 -0.00030 -0.00030 2.02378 R5 2.61906 0.00043 0.00000 -0.00043 -0.00025 2.61880 R6 2.01864 -0.00002 0.00000 0.00041 0.00041 2.01905 R7 2.57549 -0.00065 0.00000 0.00110 0.00181 2.57731 R8 4.15152 -0.00059 0.00000 -0.03511 -0.03505 4.11647 R9 2.02083 -0.00035 0.00000 -0.00058 -0.00058 2.02025 R10 2.58522 -0.00108 0.00000 -0.00315 -0.00282 2.58240 R11 4.01574 0.00022 0.00000 0.02025 0.02006 4.03580 R12 2.74590 -0.00030 0.00000 -0.00258 -0.00240 2.74350 R13 2.74011 0.00084 0.00000 0.00192 0.00244 2.74256 R14 2.61566 0.00248 0.00000 0.00756 0.00762 2.62327 R15 2.25799 0.00074 0.00000 -0.00008 -0.00067 2.25732 R16 2.80796 -0.00049 0.00000 -0.00478 -0.00493 2.80303 R17 5.43175 0.00046 0.00000 0.10809 0.10826 5.54001 R18 2.63841 -0.00050 0.00000 0.00061 0.00056 2.63897 R19 2.25965 -0.00192 0.00000 -0.00267 -0.00163 2.25801 R20 2.78756 -0.00025 0.00000 0.00007 0.00050 2.78805 R21 5.48905 -0.00062 0.00000 0.05042 0.05016 5.53920 R22 4.44804 0.00022 0.00000 0.02370 0.02406 4.47210 R23 4.27265 -0.00013 0.00000 0.07403 0.07423 4.34688 R24 2.01717 0.00005 0.00000 -0.00040 -0.00040 2.01677 R25 2.62553 0.00084 0.00000 0.00046 0.00019 2.62572 R26 6.53678 0.00027 0.00000 0.14134 0.14123 6.67801 R27 2.01586 -0.00017 0.00000 -0.00020 -0.00020 2.01565 R28 6.83046 -0.00006 0.00000 0.05585 0.05467 6.88512 R29 2.03269 -0.00038 0.00000 0.00010 0.00001 2.03271 R30 2.04520 -0.00006 0.00000 0.00005 0.00005 2.04525 R31 2.03449 0.00003 0.00000 0.00018 0.00018 2.03468 R32 2.04469 0.00019 0.00000 0.00033 0.00033 2.04502 R33 2.03137 0.00001 0.00000 0.00075 0.00095 2.03232 R34 2.03488 -0.00001 0.00000 0.00037 0.00037 2.03526 A1 2.06602 0.00007 0.00000 -0.00082 -0.00098 2.06504 A2 2.08370 -0.00016 0.00000 0.00047 0.00032 2.08402 A3 2.12477 0.00007 0.00000 -0.00177 -0.00156 2.12320 A4 2.06862 -0.00014 0.00000 -0.00170 -0.00184 2.06678 A5 2.12004 -0.00007 0.00000 -0.00085 -0.00055 2.11950 A6 2.08422 0.00020 0.00000 0.00108 0.00088 2.08511 A7 2.10413 -0.00022 0.00000 -0.00436 -0.00447 2.09966 A8 2.18753 0.00018 0.00000 0.00247 0.00219 2.18973 A9 1.71675 0.00006 0.00000 0.00593 0.00532 1.72207 A10 1.90761 0.00011 0.00000 0.00350 0.00382 1.91143 A11 1.48725 0.00009 0.00000 0.01003 0.01034 1.49759 A12 1.86855 -0.00033 0.00000 -0.01962 -0.01898 1.84957 A13 2.08809 0.00020 0.00000 0.00359 0.00359 2.09167 A14 2.19293 0.00008 0.00000 0.00101 0.00084 2.19377 A15 1.71884 -0.00026 0.00000 -0.00247 -0.00303 1.71581 A16 1.90755 -0.00038 0.00000 -0.00173 -0.00169 1.90586 A17 1.52129 0.00040 0.00000 0.00158 0.00183 1.52312 A18 1.85726 0.00013 0.00000 -0.00457 -0.00391 1.85335 A19 2.11550 0.00011 0.00000 0.00833 0.00744 2.12294 A20 2.12474 0.00022 0.00000 0.00097 -0.00087 2.12387 A21 2.12127 0.00059 0.00000 0.00250 0.00214 2.12341 A22 1.86111 -0.00027 0.00000 -0.00194 -0.00167 1.85944 A23 2.27656 0.00019 0.00000 -0.01453 -0.01423 2.26233 A24 2.30074 -0.00032 0.00000 -0.00056 -0.00047 2.30026 A25 2.12381 -0.00059 0.00000 -0.00073 -0.00056 2.12324 A26 1.85517 0.00010 0.00000 -0.00061 -0.00068 1.85450 A27 2.05315 -0.00039 0.00000 0.01124 0.01145 2.06459 A28 2.30407 0.00049 0.00000 0.00141 0.00130 2.30537 A29 1.93576 -0.00014 0.00000 -0.00161 -0.00186 1.93390 A30 1.74296 -0.00013 0.00000 -0.02187 -0.02225 1.72071 A31 1.54504 0.00003 0.00000 0.00786 0.00789 1.55293 A32 1.91487 0.00012 0.00000 -0.00128 -0.00121 1.91366 A33 0.91438 -0.00014 0.00000 -0.01068 -0.01070 0.90368 A34 2.07915 0.00003 0.00000 0.00061 0.00080 2.07995 A35 1.87259 -0.00009 0.00000 0.00271 0.00260 1.87519 A36 2.20220 0.00004 0.00000 0.00347 0.00340 2.20561 A37 1.55328 -0.00003 0.00000 -0.00016 -0.00033 1.55295 A38 2.48684 0.00001 0.00000 -0.00468 -0.00443 2.48241 A39 1.67317 -0.00017 0.00000 -0.00576 -0.00632 1.66686 A40 1.90368 -0.00012 0.00000 0.00190 0.00222 1.90590 A41 1.56545 0.00025 0.00000 0.00586 0.00596 1.57140 A42 0.85240 0.00006 0.00000 0.00507 0.00468 0.85708 A43 1.88724 0.00039 0.00000 -0.00075 -0.00073 1.88651 A44 2.08554 -0.00019 0.00000 0.00018 0.00020 2.08574 A45 2.20790 -0.00021 0.00000 -0.00085 -0.00086 2.20704 A46 2.32314 0.00012 0.00000 0.02199 0.02206 2.34519 A47 1.69798 0.00010 0.00000 -0.01714 -0.01731 1.68067 A48 1.94405 -0.00034 0.00000 -0.00390 -0.00568 1.93838 A49 1.91887 0.00028 0.00000 0.00520 0.00545 1.92433 A50 1.83449 0.00000 0.00000 -0.00380 -0.00289 1.83160 A51 1.93642 -0.00014 0.00000 -0.00093 -0.00033 1.93609 A52 1.91066 0.00017 0.00000 0.00341 0.00360 1.91426 A53 1.91668 0.00004 0.00000 -0.00006 -0.00022 1.91645 A54 2.02601 -0.00011 0.00000 -0.02098 -0.02203 2.00398 A55 0.73365 -0.00031 0.00000 -0.00916 -0.00863 0.72502 A56 2.18268 -0.00011 0.00000 0.01545 0.01323 2.19591 A57 1.63233 -0.00003 0.00000 -0.02394 -0.02372 1.60861 A58 1.92609 -0.00009 0.00000 0.00118 0.00068 1.92677 A59 1.92217 0.00023 0.00000 0.00865 0.00880 1.93097 A60 1.83370 -0.00003 0.00000 -0.00338 -0.00300 1.83071 A61 1.93815 0.00017 0.00000 0.00035 0.00076 1.93891 A62 1.91506 -0.00002 0.00000 -0.00149 -0.00149 1.91357 A63 1.92605 -0.00027 0.00000 -0.00553 -0.00605 1.92000 A64 2.10640 -0.00043 0.00000 -0.04795 -0.04825 2.05815 A65 0.78418 -0.00008 0.00000 -0.02503 -0.02476 0.75943 A66 2.41306 -0.00038 0.00000 -0.04629 -0.04710 2.36596 A67 1.67195 -0.00031 0.00000 -0.03386 -0.03405 1.63789 D1 -0.00153 0.00003 0.00000 -0.00376 -0.00384 -0.00537 D2 2.98540 -0.00011 0.00000 -0.01460 -0.01457 2.97083 D3 -3.00091 0.00024 0.00000 0.01343 0.01323 -2.98768 D4 -0.01397 0.00010 0.00000 0.00259 0.00250 -0.01147 D5 2.76768 0.00028 0.00000 0.00933 0.00930 2.77698 D6 0.10163 0.00008 0.00000 0.00421 0.00428 0.10591 D7 -1.95587 0.00038 0.00000 0.02394 0.02384 -1.93202 D8 -0.51753 0.00008 0.00000 -0.00813 -0.00806 -0.52559 D9 3.09960 -0.00011 0.00000 -0.01326 -0.01308 3.08652 D10 1.04210 0.00019 0.00000 0.00648 0.00649 1.04859 D11 0.51654 0.00037 0.00000 0.00848 0.00838 0.52492 D12 -3.12865 0.00002 0.00000 0.01525 0.01487 -3.11378 D13 -1.08155 0.00002 0.00000 0.00748 0.00741 -1.07414 D14 -2.78106 0.00020 0.00000 -0.00270 -0.00270 -2.78376 D15 -0.14307 -0.00015 0.00000 0.00407 0.00379 -0.13928 D16 1.90404 -0.00015 0.00000 -0.00370 -0.00367 1.90036 D17 -0.20305 0.00055 0.00000 0.06756 0.06721 -0.13584 D18 -2.91372 0.00045 0.00000 0.06473 0.06454 -2.84919 D19 1.78370 0.00044 0.00000 0.05952 0.05877 1.84247 D20 1.10784 0.00021 0.00000 -0.01282 -0.01280 1.09504 D21 -0.83821 -0.00011 0.00000 -0.01010 -0.00995 -0.84816 D22 -3.08745 0.00004 0.00000 -0.01227 -0.01227 -3.09972 D23 1.45091 0.00014 0.00000 0.01668 0.01673 1.46764 D24 -3.07707 0.00000 0.00000 -0.01608 -0.01602 -3.09309 D25 1.26007 -0.00032 0.00000 -0.01336 -0.01317 1.24690 D26 -0.98917 -0.00017 0.00000 -0.01552 -0.01549 -1.00466 D27 -2.73400 -0.00007 0.00000 0.01342 0.01351 -2.72049 D28 -1.17927 0.00013 0.00000 -0.00975 -0.00943 -1.18870 D29 -3.12532 -0.00019 0.00000 -0.00704 -0.00658 -3.13190 D30 0.90863 -0.00004 0.00000 -0.00920 -0.00890 0.89972 D31 -0.83620 0.00006 0.00000 0.01975 0.02010 -0.81611 D32 0.26024 -0.00027 0.00000 -0.05489 -0.05450 0.20574 D33 2.94132 -0.00046 0.00000 -0.04748 -0.04737 2.89396 D34 -1.72258 -0.00009 0.00000 -0.04795 -0.04729 -1.76987 D35 -0.98266 0.00013 0.00000 -0.00194 -0.00176 -0.98441 D36 -3.06524 0.00010 0.00000 -0.00253 -0.00246 -3.06770 D37 0.98095 0.00002 0.00000 -0.00941 -0.00934 0.97161 D38 -1.49671 0.00004 0.00000 -0.00853 -0.00884 -1.50555 D39 -3.06924 -0.00012 0.00000 -0.00573 -0.00556 -3.07480 D40 1.13137 -0.00015 0.00000 -0.00632 -0.00627 1.12510 D41 -1.10564 -0.00023 0.00000 -0.01320 -0.01314 -1.11878 D42 2.69989 -0.00021 0.00000 -0.01232 -0.01264 2.68725 D43 1.30653 0.00015 0.00000 -0.00416 -0.00413 1.30240 D44 -0.77604 0.00012 0.00000 -0.00474 -0.00484 -0.78088 D45 -3.01304 0.00004 0.00000 -0.01163 -0.01171 -3.02476 D46 0.79248 0.00006 0.00000 -0.01075 -0.01121 0.78126 D47 -1.15257 -0.00020 0.00000 0.05732 0.05808 -1.09449 D48 0.99344 0.00011 0.00000 0.06445 0.06556 1.05900 D49 3.06752 -0.00010 0.00000 0.06040 0.06118 3.12870 D50 -0.89199 -0.00035 0.00000 -0.11199 -0.11231 -1.00430 D51 1.26185 -0.00056 0.00000 -0.11220 -0.11282 1.14903 D52 -2.95952 -0.00037 0.00000 -0.11178 -0.11197 -3.07149 D53 -3.00294 0.00020 0.00000 0.00970 0.00948 -2.99347 D54 0.14974 0.00004 0.00000 0.01006 0.01008 0.15982 D55 2.23801 -0.00002 0.00000 0.02698 0.02723 2.26524 D56 1.90865 0.00010 0.00000 -0.01046 -0.01042 1.89823 D57 -2.73672 0.00007 0.00000 -0.01364 -0.01376 -2.75048 D58 -0.08759 0.00005 0.00000 -0.00075 -0.00068 -0.08827 D59 -1.22025 -0.00010 0.00000 -0.01006 -0.00976 -1.23001 D60 0.41756 -0.00012 0.00000 -0.01325 -0.01310 0.40446 D61 3.06669 -0.00014 0.00000 -0.00035 -0.00002 3.06667 D62 -2.02337 0.00050 0.00000 0.02968 0.03033 -1.99304 D63 3.00606 -0.00016 0.00000 -0.01890 -0.01884 2.98722 D64 -0.15110 -0.00007 0.00000 -0.01501 -0.01506 -0.16616 D65 -2.23341 -0.00030 0.00000 -0.02728 -0.02677 -2.26018 D66 -1.86876 0.00025 0.00000 0.01479 0.01479 -1.85396 D67 0.09107 0.00014 0.00000 0.01438 0.01452 0.10559 D68 2.79168 0.00008 0.00000 0.01128 0.01149 2.80317 D69 1.25501 0.00034 0.00000 0.01922 0.01910 1.27411 D70 -3.06834 0.00023 0.00000 0.01881 0.01882 -3.04952 D71 -0.36773 0.00017 0.00000 0.01571 0.01579 -0.35194 D72 2.29414 0.00026 0.00000 -0.08330 -0.08323 2.21090 D73 -0.08063 0.00000 0.00000 0.01019 0.00999 -0.07064 D74 -1.88041 0.00008 0.00000 0.01627 0.01656 -1.86385 D75 1.74164 0.00013 0.00000 0.01932 0.01952 1.76116 D76 -0.96954 0.00007 0.00000 0.00821 0.00848 -0.96107 D77 1.79711 -0.00013 0.00000 -0.01424 -0.01485 1.78226 D78 -0.00268 -0.00005 0.00000 -0.00815 -0.00828 -0.01096 D79 -2.66381 -0.00001 0.00000 -0.00511 -0.00533 -2.66913 D80 0.90819 -0.00006 0.00000 -0.01621 -0.01637 0.89183 D81 -1.88159 -0.00016 0.00000 -0.00123 -0.00154 -1.88313 D82 2.60181 -0.00008 0.00000 0.00485 0.00504 2.60684 D83 -0.05933 -0.00004 0.00000 0.00789 0.00799 -0.05134 D84 -2.77051 -0.00009 0.00000 -0.00321 -0.00305 -2.77356 D85 0.84938 -0.00008 0.00000 -0.00752 -0.00772 0.84166 D86 -0.95040 0.00000 0.00000 -0.00143 -0.00115 -0.95155 D87 2.67165 0.00004 0.00000 0.00161 0.00181 2.67346 D88 -0.03953 -0.00001 0.00000 -0.00950 -0.00923 -0.04876 D89 2.88620 0.00021 0.00000 -0.00959 -0.01062 2.87558 D90 -0.53850 0.00017 0.00000 0.02025 0.02104 -0.51746 D91 -1.84520 0.00028 0.00000 0.00049 -0.00029 -1.84549 D92 1.01327 0.00024 0.00000 0.03033 0.03137 1.04465 D93 1.62451 0.00021 0.00000 0.00455 0.00369 1.62819 D94 -1.80020 0.00017 0.00000 0.03438 0.03534 -1.76486 D95 3.12610 0.00039 0.00000 0.04336 0.04356 -3.11352 D96 0.64261 0.00015 0.00000 -0.04130 -0.04172 0.60089 D97 -1.81196 0.00011 0.00000 0.02817 0.02834 -1.78362 D98 1.98773 -0.00014 0.00000 -0.05650 -0.05694 1.93078 D99 1.67455 0.00013 0.00000 0.01892 0.01919 1.69374 D100 -0.80895 -0.00012 0.00000 -0.06575 -0.06609 -0.87504 D101 -0.12296 -0.00013 0.00000 0.09835 0.09704 -0.02592 D102 -0.56326 0.00034 0.00000 0.12461 0.12542 -0.43784 D103 -0.03932 -0.00009 0.00000 0.06172 0.06069 0.02137 D104 -2.26677 -0.00015 0.00000 0.09509 0.09428 -2.17249 D105 -2.70707 0.00031 0.00000 0.12134 0.12266 -2.58441 D106 -2.18313 -0.00011 0.00000 0.05845 0.05793 -2.12520 D107 1.89830 -0.00022 0.00000 0.09350 0.09237 1.99067 D108 1.45799 0.00024 0.00000 0.11975 0.12075 1.57875 D109 1.98193 -0.00018 0.00000 0.05687 0.05603 2.03796 D110 -0.09825 -0.00008 0.00000 -0.04436 -0.04453 -0.14278 D111 0.24937 -0.00007 0.00000 -0.08524 -0.08347 0.16589 D112 -0.05148 0.00004 0.00000 -0.02955 -0.02981 -0.08129 D113 2.04067 0.00008 0.00000 -0.03665 -0.03700 2.00367 D114 2.38829 0.00008 0.00000 -0.07753 -0.07594 2.31235 D115 2.08744 0.00019 0.00000 -0.02184 -0.02227 2.06517 D116 -2.11491 -0.00002 0.00000 -0.04209 -0.04248 -2.15739 D117 -1.76729 -0.00002 0.00000 -0.08297 -0.08142 -1.84871 D118 -2.06814 0.00009 0.00000 -0.02728 -0.02776 -2.09589 Item Value Threshold Converged? Maximum Force 0.002477 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.174844 0.001800 NO RMS Displacement 0.025579 0.001200 NO Predicted change in Energy=-3.792631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690457 -0.696920 0.233876 2 1 0 -1.201703 -1.536142 -0.191556 3 6 0 0.688380 -0.705411 0.240030 4 1 0 1.194692 -1.552461 -0.175980 5 6 0 -1.411237 0.430709 0.585772 6 1 0 -1.013708 1.125525 1.293409 7 6 0 1.416603 0.421506 0.586759 8 1 0 1.010646 1.123834 1.283067 9 8 0 2.779632 0.519329 0.592833 10 8 0 -2.769811 0.544798 0.549008 11 6 0 1.110878 0.887223 -2.133000 12 6 0 -1.176560 1.026884 -2.084043 13 8 0 -0.073447 0.408159 -2.676056 14 8 0 -2.282968 0.876686 -2.509555 15 8 0 2.173933 0.602802 -2.597649 16 6 0 0.733357 1.720007 -0.965040 17 1 0 1.413453 2.464424 -0.615337 18 6 0 -0.653919 1.792626 -0.936343 19 1 0 -1.238777 2.582361 -0.521643 20 6 0 -3.606061 -0.487753 -0.034767 21 1 0 -3.337182 -0.668967 -1.060396 22 1 0 -3.540741 -1.397091 0.548508 23 1 0 -4.607210 -0.094484 0.013553 24 6 0 3.618846 -0.498604 -0.013174 25 1 0 3.485973 -1.446560 0.491633 26 1 0 3.408452 -0.586969 -1.064143 27 1 0 4.627042 -0.149006 0.132686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070821 0.000000 3 C 1.378877 2.109216 0.000000 4 H 2.110384 2.396501 1.070939 0.000000 5 C 1.383800 2.125241 2.412198 3.362157 0.000000 6 H 2.132700 3.053676 2.712755 3.769317 1.068433 7 C 2.411453 3.360608 1.385811 2.127806 2.827856 8 H 2.703646 3.760914 2.130239 3.053726 2.613840 9 O 3.694541 4.548764 2.449039 2.719452 4.191812 10 O 2.442311 2.708821 3.690200 4.543280 1.363851 11 C 3.369929 3.871684 2.888989 3.128739 3.736468 12 C 2.929256 3.186101 3.446761 3.989556 2.745616 13 O 3.173264 3.350524 3.213094 3.420904 3.525579 14 O 3.541008 3.516247 4.346510 4.841533 3.246514 15 O 4.232203 4.664685 3.459871 3.386525 4.797627 16 C 3.050604 3.865908 2.708666 3.397719 2.943908 17 H 3.891233 4.798245 3.362326 4.046758 3.682055 18 C 2.751107 3.454776 3.070148 3.896809 2.178344 19 H 3.409568 4.131877 3.886325 4.810199 2.426049 20 C 2.935415 2.627668 4.308725 4.919428 2.458840 21 H 2.946366 2.463158 4.230554 4.701132 2.761960 22 H 2.951838 2.457261 4.296399 4.793052 2.806605 23 H 3.968932 3.703772 5.335522 5.985290 3.288998 24 C 4.320933 4.934167 2.948646 2.648328 5.150155 25 H 4.250996 4.738046 2.905019 2.388910 5.245538 26 H 4.300930 4.787051 3.018888 2.573274 5.194929 27 H 5.346611 6.000296 3.979217 3.721019 6.082941 6 7 8 9 10 6 H 0.000000 7 C 2.627054 0.000000 8 H 2.024382 1.069069 0.000000 9 O 3.904832 1.366548 1.992776 0.000000 10 O 1.993809 4.188399 3.894353 5.549674 0.000000 11 C 4.038680 2.776230 3.425718 3.217181 4.729711 12 C 3.382814 3.771493 4.016303 4.803616 3.115095 13 O 4.141903 3.586975 4.166785 4.340282 4.205959 14 O 4.016899 4.845738 5.029210 5.948313 3.114799 15 O 5.057136 3.278242 4.084686 3.248540 5.860496 16 C 2.916546 2.135653 2.342285 2.838281 3.993200 17 H 3.365572 2.370350 2.358680 2.666367 4.747669 18 C 2.355051 2.913224 2.853741 3.968493 2.870600 19 H 2.338256 3.598457 3.231746 4.652501 2.764421 20 C 3.329716 5.142004 5.064374 6.495011 1.451299 21 H 3.762862 5.147886 5.254480 6.446753 2.094115 22 H 3.647515 5.280532 5.254500 6.604676 2.089322 23 H 4.004961 6.072984 5.886958 7.434902 2.017779 24 C 5.079913 2.460974 3.333954 1.451796 6.497667 25 H 5.244578 2.789446 3.655206 2.091382 6.565336 26 H 5.295865 2.776682 3.766392 2.089229 6.484912 27 H 5.898286 3.292201 4.002726 2.017754 7.440976 11 12 13 14 15 11 C 0.000000 12 C 2.292220 0.000000 13 O 1.388177 1.396481 0.000000 14 O 3.414688 1.194889 2.264779 0.000000 15 O 1.194521 3.416056 2.257155 4.466177 0.000000 16 C 1.483301 2.319562 2.302053 3.492124 2.447206 17 H 2.209619 3.306324 3.268892 4.446628 2.823743 18 C 2.316517 1.475374 2.297890 2.442897 3.488891 19 H 3.315244 2.205555 3.275156 2.819833 4.458143 20 C 5.342533 3.520814 4.500937 3.120392 6.416074 21 H 4.832954 2.931220 3.797700 2.366531 5.861137 22 H 5.834907 4.288978 5.067432 4.012954 6.823150 23 H 6.186111 4.174534 5.295437 3.565297 7.299896 24 C 3.564279 5.441647 4.641787 6.553987 3.159174 25 H 4.239849 5.872924 5.113091 6.905453 3.932556 26 H 2.931646 4.966593 3.963857 6.051757 2.300268 27 H 4.309352 6.322847 5.504004 7.468716 3.746691 16 17 18 19 20 16 C 0.000000 17 H 1.067230 0.000000 18 C 1.389472 2.197358 0.000000 19 H 2.197628 2.656503 1.066638 0.000000 20 C 4.956830 5.852173 3.837722 3.907260 0.000000 21 H 4.720760 5.708305 3.643450 3.907006 1.075663 22 H 5.502276 6.388260 4.551134 4.720202 1.082300 23 H 5.724656 6.572054 4.482410 4.335698 1.076706 24 C 3.762224 3.742445 4.935433 5.774720 7.224948 25 H 4.441389 4.562512 5.447031 6.291438 7.175887 26 H 3.533850 3.673207 4.709741 5.651168 7.090335 27 H 4.456344 4.209123 5.727243 6.503564 8.241770 21 22 23 24 25 21 H 0.000000 22 H 1.777688 0.000000 23 H 1.759650 1.766443 0.000000 24 C 7.036478 7.237572 8.236020 0.000000 25 H 7.040518 7.027118 8.219263 1.082176 0.000000 26 H 6.746133 7.179709 8.102765 1.075458 1.779141 27 H 8.069862 8.273047 9.235182 1.077011 1.764802 26 27 26 H 0.000000 27 H 1.763285 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.651304 1.278430 -0.741628 2 1 0 1.152928 1.166488 -1.681043 3 6 0 -0.727455 1.264196 -0.730567 4 1 0 -1.243414 1.146871 -1.661658 5 6 0 1.387240 1.245119 0.429778 6 1 0 0.993581 1.673146 1.326090 7 6 0 -1.440166 1.202220 0.456309 8 1 0 -1.030252 1.630387 1.346002 9 8 0 -2.801294 1.152640 0.567332 10 8 0 2.747905 1.194879 0.508239 11 6 0 -1.095208 -1.511325 -0.018173 12 6 0 1.193575 -1.473925 0.101599 13 8 0 0.086889 -1.843316 -0.665834 14 8 0 2.302066 -1.806354 -0.195889 15 8 0 -2.157571 -1.871760 -0.428477 16 6 0 -0.716912 -0.682769 1.152540 17 1 0 -1.388107 -0.613305 1.979372 18 6 0 0.670984 -0.656985 1.213461 19 1 0 1.264503 -0.520436 2.089136 20 6 0 3.572968 1.003729 -0.670320 21 1 0 3.312839 0.093332 -1.180773 22 1 0 3.485337 1.856212 -1.331354 23 1 0 4.580099 0.934431 -0.295914 24 6 0 -3.650831 0.907862 -0.584224 25 1 0 -3.540071 1.702595 -1.310335 26 1 0 -3.429903 -0.049495 -1.021567 27 1 0 -4.654488 0.911748 -0.193571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0341879 0.4931065 0.3873049 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8041427279 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630653546 A.U. after 13 cycles Convg = 0.5865D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101377 -0.000243024 -0.000001897 2 1 -0.000027997 -0.000005283 -0.000107153 3 6 -0.000067248 -0.000122482 0.000175821 4 1 0.000017574 0.000055170 -0.000148774 5 6 -0.000339093 0.000411326 -0.000212358 6 1 0.000108806 -0.000111976 0.000076689 7 6 0.000203178 0.000434053 -0.000299355 8 1 0.000178880 -0.000077958 0.000047984 9 8 -0.000364260 0.000044767 -0.000051968 10 8 -0.000015258 -0.000102071 -0.000046820 11 6 -0.000337746 0.000394075 0.000358723 12 6 -0.000499879 -0.000192311 -0.000368381 13 8 -0.001382006 -0.000017210 0.000149330 14 8 0.001042362 -0.000094257 0.000162315 15 8 0.001039276 -0.000039901 -0.000380178 16 6 0.000394756 -0.000024983 0.000003449 17 1 0.000022624 0.000049915 0.000042656 18 6 -0.000440957 -0.000499321 0.000441614 19 1 -0.000014347 0.000003483 -0.000208757 20 6 0.000277125 0.000137286 0.000066897 21 1 0.000015440 0.000189002 -0.000088703 22 1 0.000120705 0.000018078 0.000009162 23 1 0.000024435 0.000017225 0.000048328 24 6 -0.000090196 -0.000025890 0.000152504 25 1 0.000183557 -0.000139063 -0.000005839 26 1 -0.000190449 -0.000013390 0.000131934 27 1 0.000039340 -0.000045260 0.000052778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382006 RMS 0.000299784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000893530 RMS 0.000134520 Search for a saddle point. Step number 92 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 66 67 75 81 87 90 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05974 0.00008 0.00072 0.00106 0.00234 Eigenvalues --- 0.00302 0.00729 0.00882 0.01068 0.01349 Eigenvalues --- 0.01508 0.01726 0.01970 0.02010 0.02122 Eigenvalues --- 0.02292 0.02765 0.02851 0.03256 0.03727 Eigenvalues --- 0.03812 0.04240 0.04306 0.04662 0.04773 Eigenvalues --- 0.04832 0.05111 0.05211 0.05446 0.05607 Eigenvalues --- 0.06014 0.06099 0.07302 0.08130 0.08474 Eigenvalues --- 0.09610 0.10936 0.11089 0.11658 0.11981 Eigenvalues --- 0.12304 0.12771 0.14529 0.14621 0.14955 Eigenvalues --- 0.15467 0.16476 0.16683 0.17967 0.18319 Eigenvalues --- 0.21078 0.27724 0.30169 0.31951 0.33228 Eigenvalues --- 0.34535 0.34971 0.36522 0.36876 0.39113 Eigenvalues --- 0.40043 0.40057 0.40189 0.40400 0.40579 Eigenvalues --- 0.40688 0.40785 0.40965 0.41190 0.41662 Eigenvalues --- 0.45398 0.50569 0.54579 0.71683 0.80887 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D5 D33 1 -0.52759 -0.52745 0.15333 -0.15258 -0.14866 D11 D8 R28 D82 D18 1 0.14412 -0.14017 -0.13913 -0.13576 0.13470 RFO step: Lambda0=1.897003465D-06 Lambda=-8.62490473D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02629993 RMS(Int)= 0.00102932 Iteration 2 RMS(Cart)= 0.00097842 RMS(Int)= 0.00051539 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00051539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02356 0.00006 0.00000 0.00022 0.00022 2.02378 R2 2.60570 0.00000 0.00000 0.00123 0.00146 2.60715 R3 2.61500 0.00020 0.00000 -0.00068 -0.00048 2.61452 R4 2.02378 0.00002 0.00000 -0.00009 -0.00009 2.02369 R5 2.61880 0.00014 0.00000 -0.00280 -0.00276 2.61604 R6 2.01905 0.00002 0.00000 0.00048 0.00048 2.01952 R7 2.57731 -0.00022 0.00000 0.00148 0.00161 2.57892 R8 4.11647 -0.00017 0.00000 -0.02592 -0.02596 4.09052 R9 2.02025 -0.00009 0.00000 -0.00059 -0.00059 2.01965 R10 2.58240 -0.00032 0.00000 -0.00270 -0.00255 2.57985 R11 4.03580 -0.00022 0.00000 0.03527 0.03533 4.07113 R12 2.74350 0.00002 0.00000 -0.00229 -0.00164 2.74186 R13 2.74256 -0.00026 0.00000 -0.00031 -0.00002 2.74253 R14 2.62327 0.00073 0.00000 0.00710 0.00734 2.63061 R15 2.25732 0.00089 0.00000 -0.00256 -0.00084 2.25647 R16 2.80303 -0.00010 0.00000 -0.00585 -0.00551 2.79752 R17 5.54001 0.00017 0.00000 0.03282 0.03188 5.57188 R18 2.63897 -0.00067 0.00000 -0.00553 -0.00521 2.63375 R19 2.25801 -0.00080 0.00000 -0.00186 -0.00128 2.25674 R20 2.78805 0.00007 0.00000 0.00561 0.00576 2.79381 R21 5.53920 -0.00029 0.00000 -0.01546 -0.01571 5.52350 R22 4.47210 0.00009 0.00000 -0.03915 -0.03845 4.43365 R23 4.34688 -0.00002 0.00000 0.06129 0.06280 4.40968 R24 2.01677 0.00006 0.00000 -0.00052 -0.00052 2.01625 R25 2.62572 0.00027 0.00000 -0.00095 -0.00151 2.62421 R26 6.67801 -0.00003 0.00000 0.10883 0.10730 6.78531 R27 2.01565 -0.00007 0.00000 0.00015 0.00015 2.01581 R28 6.88512 -0.00022 0.00000 -0.07195 -0.07268 6.81244 R29 2.03271 -0.00005 0.00000 -0.00021 0.00003 2.03274 R30 2.04525 0.00000 0.00000 0.00009 0.00009 2.04534 R31 2.03468 -0.00001 0.00000 0.00009 0.00009 2.03477 R32 2.04502 0.00010 0.00000 0.00024 0.00024 2.04526 R33 2.03232 0.00005 0.00000 0.00033 0.00062 2.03294 R34 2.03526 0.00003 0.00000 -0.00010 -0.00010 2.03516 A1 2.06504 0.00003 0.00000 0.00013 -0.00003 2.06501 A2 2.08402 0.00001 0.00000 0.00058 0.00047 2.08449 A3 2.12320 -0.00005 0.00000 -0.00138 -0.00119 2.12202 A4 2.06678 -0.00002 0.00000 -0.00204 -0.00212 2.06466 A5 2.11950 0.00009 0.00000 0.00230 0.00233 2.12183 A6 2.08511 -0.00008 0.00000 -0.00034 -0.00034 2.08477 A7 2.09966 -0.00004 0.00000 -0.00345 -0.00343 2.09623 A8 2.18973 0.00001 0.00000 0.00082 0.00087 2.19060 A9 1.72207 -0.00007 0.00000 -0.00230 -0.00254 1.71952 A10 1.91143 0.00001 0.00000 0.00094 0.00102 1.91244 A11 1.49759 0.00007 0.00000 0.01040 0.01043 1.50802 A12 1.84957 0.00006 0.00000 -0.00321 -0.00332 1.84625 A13 2.09167 0.00007 0.00000 0.00391 0.00384 2.09551 A14 2.19377 -0.00004 0.00000 -0.00150 -0.00147 2.19231 A15 1.71581 -0.00008 0.00000 -0.00028 -0.00042 1.71539 A16 1.90586 -0.00007 0.00000 0.00215 0.00236 1.90822 A17 1.52312 0.00007 0.00000 -0.00877 -0.00876 1.51436 A18 1.85335 0.00013 0.00000 -0.00113 -0.00146 1.85189 A19 2.12294 0.00003 0.00000 -0.00123 -0.00112 2.12183 A20 2.12387 -0.00003 0.00000 -0.00371 -0.00355 2.12032 A21 2.12341 0.00012 0.00000 0.00064 0.00160 2.12501 A22 1.85944 -0.00010 0.00000 -0.00154 -0.00185 1.85759 A23 2.26233 0.00006 0.00000 -0.06809 -0.06827 2.19406 A24 2.30026 -0.00003 0.00000 0.00092 0.00026 2.30052 A25 2.12324 -0.00024 0.00000 0.00065 0.00084 2.12408 A26 1.85450 0.00008 0.00000 0.00101 0.00095 1.85545 A27 2.06459 -0.00014 0.00000 0.04948 0.04931 2.11390 A28 2.30537 0.00016 0.00000 -0.00164 -0.00178 2.30359 A29 1.93390 0.00006 0.00000 -0.00105 -0.00103 1.93287 A30 1.72071 0.00001 0.00000 -0.02085 -0.02151 1.69920 A31 1.55293 -0.00002 0.00000 0.00380 0.00428 1.55722 A32 1.91366 0.00002 0.00000 -0.00143 -0.00171 1.91195 A33 0.90368 -0.00006 0.00000 -0.01903 -0.01883 0.88485 A34 2.07995 0.00007 0.00000 0.00314 0.00282 2.08277 A35 1.87519 -0.00011 0.00000 0.00345 0.00375 1.87895 A36 2.20561 0.00004 0.00000 0.00199 0.00200 2.20761 A37 1.55295 0.00003 0.00000 0.03952 0.03937 1.59231 A38 2.48241 -0.00008 0.00000 -0.04491 -0.04484 2.43757 A39 1.66686 -0.00004 0.00000 0.01656 0.01616 1.68301 A40 1.90590 0.00002 0.00000 0.00383 0.00359 1.90948 A41 1.57140 0.00004 0.00000 -0.00731 -0.00699 1.56442 A42 0.85708 -0.00004 0.00000 0.00990 0.01010 0.86718 A43 1.88651 0.00007 0.00000 -0.00315 -0.00312 1.88338 A44 2.08574 -0.00007 0.00000 -0.00276 -0.00274 2.08300 A45 2.20704 -0.00002 0.00000 0.00050 0.00052 2.20756 A46 2.34519 0.00000 0.00000 0.03464 0.03465 2.37984 A47 1.68067 0.00002 0.00000 -0.03326 -0.03328 1.64738 A48 1.93838 0.00009 0.00000 -0.00263 -0.00288 1.93550 A49 1.92433 -0.00003 0.00000 0.00086 0.00106 1.92539 A50 1.83160 -0.00010 0.00000 0.00011 0.00007 1.83167 A51 1.93609 -0.00005 0.00000 -0.00030 -0.00041 1.93568 A52 1.91426 0.00005 0.00000 0.00225 0.00248 1.91674 A53 1.91645 0.00003 0.00000 -0.00023 -0.00026 1.91620 A54 2.00398 -0.00006 0.00000 0.02014 0.02004 2.02402 A55 0.72502 -0.00007 0.00000 0.01159 0.01194 0.73696 A56 2.19591 -0.00006 0.00000 0.04352 0.04335 2.23926 A57 1.60861 -0.00008 0.00000 0.00936 0.00960 1.61821 A58 1.92677 0.00011 0.00000 0.00015 0.00075 1.92752 A59 1.93097 -0.00009 0.00000 0.00155 0.00076 1.93173 A60 1.83071 0.00003 0.00000 0.00046 0.00039 1.83109 A61 1.93891 -0.00002 0.00000 -0.00031 -0.00057 1.93834 A62 1.91357 -0.00008 0.00000 0.00016 0.00008 1.91365 A63 1.92000 0.00005 0.00000 -0.00199 -0.00136 1.91864 A64 2.05815 0.00000 0.00000 -0.02472 -0.02466 2.03349 A65 0.75943 0.00016 0.00000 -0.01925 -0.01843 0.74100 A66 2.36596 0.00015 0.00000 -0.05457 -0.05568 2.31028 A67 1.63789 0.00001 0.00000 -0.01666 -0.01599 1.62191 D1 -0.00537 0.00001 0.00000 0.00505 0.00510 -0.00028 D2 2.97083 -0.00004 0.00000 0.00452 0.00419 2.97502 D3 -2.98768 0.00003 0.00000 0.00989 0.01030 -2.97737 D4 -0.01147 -0.00002 0.00000 0.00935 0.00940 -0.00208 D5 2.77698 0.00002 0.00000 0.00502 0.00510 2.78208 D6 0.10591 0.00007 0.00000 0.00941 0.00905 0.11497 D7 -1.93202 0.00005 0.00000 0.01529 0.01526 -1.91676 D8 -0.52559 0.00000 0.00000 0.00009 -0.00021 -0.52580 D9 3.08652 0.00006 0.00000 0.00448 0.00374 3.09027 D10 1.04859 0.00003 0.00000 0.01036 0.00995 1.05854 D11 0.52492 0.00003 0.00000 -0.00274 -0.00245 0.52247 D12 -3.11378 -0.00010 0.00000 0.00954 0.01048 -3.10330 D13 -1.07414 -0.00001 0.00000 0.00699 0.00738 -1.06675 D14 -2.78376 -0.00001 0.00000 -0.00344 -0.00353 -2.78730 D15 -0.13928 -0.00015 0.00000 0.00885 0.00940 -0.12988 D16 1.90036 -0.00006 0.00000 0.00630 0.00631 1.90667 D17 -0.13584 0.00005 0.00000 -0.01133 -0.01119 -0.14704 D18 -2.84919 0.00011 0.00000 -0.00632 -0.00656 -2.85575 D19 1.84247 0.00001 0.00000 -0.01688 -0.01714 1.82533 D20 1.09504 0.00002 0.00000 -0.03829 -0.03835 1.05669 D21 -0.84816 -0.00004 0.00000 -0.04261 -0.04260 -0.89076 D22 -3.09972 -0.00005 0.00000 -0.04096 -0.04103 -3.14075 D23 1.46764 -0.00005 0.00000 -0.00192 -0.00195 1.46568 D24 -3.09309 -0.00001 0.00000 -0.04040 -0.04043 -3.13352 D25 1.24690 -0.00007 0.00000 -0.04471 -0.04468 1.20222 D26 -1.00466 -0.00007 0.00000 -0.04307 -0.04311 -1.04778 D27 -2.72049 -0.00007 0.00000 -0.00403 -0.00403 -2.72453 D28 -1.18870 0.00002 0.00000 -0.03660 -0.03657 -1.22527 D29 -3.13190 -0.00004 0.00000 -0.04092 -0.04081 3.11047 D30 0.89972 -0.00005 0.00000 -0.03927 -0.03925 0.86047 D31 -0.81611 -0.00005 0.00000 -0.00023 -0.00017 -0.81628 D32 0.20574 -0.00007 0.00000 -0.04424 -0.04458 0.16116 D33 2.89396 -0.00016 0.00000 -0.03248 -0.03230 2.86166 D34 -1.76987 -0.00006 0.00000 -0.04190 -0.04176 -1.81164 D35 -0.98441 0.00009 0.00000 -0.03623 -0.03650 -1.02092 D36 -3.06770 0.00002 0.00000 -0.03869 -0.03870 -3.10640 D37 0.97161 -0.00002 0.00000 -0.04216 -0.04234 0.92927 D38 -1.50555 0.00007 0.00000 0.00884 0.00889 -1.49667 D39 -3.07480 0.00001 0.00000 -0.03894 -0.03916 -3.11396 D40 1.12510 -0.00006 0.00000 -0.04140 -0.04136 1.08374 D41 -1.11878 -0.00010 0.00000 -0.04487 -0.04499 -1.16377 D42 2.68725 -0.00001 0.00000 0.00613 0.00623 2.69347 D43 1.30240 0.00006 0.00000 -0.03857 -0.03903 1.26338 D44 -0.78088 -0.00001 0.00000 -0.04103 -0.04122 -0.82210 D45 -3.02476 -0.00005 0.00000 -0.04451 -0.04486 -3.06962 D46 0.78126 0.00004 0.00000 0.00650 0.00636 0.78763 D47 -1.09449 0.00000 0.00000 0.01740 0.01679 -1.07770 D48 1.05900 0.00000 0.00000 0.01818 0.01711 1.07611 D49 3.12870 0.00003 0.00000 0.01688 0.01610 -3.13838 D50 -1.00430 0.00003 0.00000 0.00753 0.00793 -0.99637 D51 1.14903 0.00001 0.00000 0.00593 0.00616 1.15518 D52 -3.07149 -0.00002 0.00000 0.00614 0.00642 -3.06506 D53 -2.99347 0.00005 0.00000 0.01026 0.00967 -2.98379 D54 0.15982 0.00004 0.00000 0.00899 0.00880 0.16862 D55 2.26524 -0.00011 0.00000 0.00607 0.00617 2.27141 D56 1.89823 0.00001 0.00000 -0.01819 -0.01852 1.87972 D57 -2.75048 0.00001 0.00000 -0.02506 -0.02531 -2.77579 D58 -0.08827 0.00002 0.00000 -0.00913 -0.00901 -0.09728 D59 -1.23001 -0.00001 0.00000 -0.01963 -0.01952 -1.24953 D60 0.40446 -0.00001 0.00000 -0.02650 -0.02632 0.37814 D61 3.06667 0.00000 0.00000 -0.01057 -0.01002 3.05665 D62 -1.99304 0.00024 0.00000 -0.04864 -0.04896 -2.04200 D63 2.98722 0.00001 0.00000 -0.00655 -0.00610 2.98112 D64 -0.16616 -0.00005 0.00000 -0.00531 -0.00516 -0.17132 D65 -2.26018 -0.00003 0.00000 -0.00082 -0.00074 -2.26092 D66 -1.85396 0.00004 0.00000 -0.01046 -0.01013 -1.86409 D67 0.10559 0.00007 0.00000 -0.00058 -0.00064 0.10495 D68 2.80317 0.00003 0.00000 -0.01113 -0.01090 2.79227 D69 1.27411 -0.00003 0.00000 -0.00902 -0.00902 1.26509 D70 -3.04952 -0.00001 0.00000 0.00086 0.00046 -3.04906 D71 -0.35194 -0.00005 0.00000 -0.00969 -0.00979 -0.36173 D72 2.21090 0.00008 0.00000 -0.03388 -0.03419 2.17672 D73 -0.07064 0.00001 0.00000 0.04817 0.04834 -0.02230 D74 -1.86385 0.00002 0.00000 0.02911 0.02981 -1.83404 D75 1.76116 0.00007 0.00000 0.04177 0.04218 1.80334 D76 -0.96107 0.00004 0.00000 0.04208 0.04250 -0.91857 D77 1.78226 -0.00003 0.00000 0.02526 0.02472 1.80697 D78 -0.01096 -0.00002 0.00000 0.00621 0.00619 -0.00477 D79 -2.66913 0.00004 0.00000 0.01887 0.01856 -2.65058 D80 0.89183 0.00001 0.00000 0.01917 0.01888 0.91070 D81 -1.88313 -0.00001 0.00000 0.04313 0.04286 -1.84027 D82 2.60684 0.00000 0.00000 0.02407 0.02434 2.63118 D83 -0.05134 0.00006 0.00000 0.03673 0.03670 -0.01463 D84 -2.77356 0.00003 0.00000 0.03704 0.03702 -2.73654 D85 0.84166 -0.00003 0.00000 0.03804 0.03770 0.87936 D86 -0.95155 -0.00002 0.00000 0.01899 0.01917 -0.93238 D87 2.67346 0.00004 0.00000 0.03164 0.03154 2.70500 D88 -0.04876 0.00001 0.00000 0.03195 0.03186 -0.01691 D89 2.87558 0.00013 0.00000 0.07336 0.07450 2.95008 D90 -0.51746 0.00008 0.00000 -0.01028 -0.01109 -0.52856 D91 -1.84549 0.00009 0.00000 0.04728 0.04801 -1.79748 D92 1.04465 0.00003 0.00000 -0.03635 -0.03758 1.00706 D93 1.62819 0.00010 0.00000 0.05050 0.05154 1.67973 D94 -1.76486 0.00004 0.00000 -0.03314 -0.03405 -1.79891 D95 -3.11352 0.00012 0.00000 0.05808 0.05775 -3.05577 D96 0.60089 -0.00002 0.00000 -0.00174 -0.00149 0.59940 D97 -1.78362 0.00011 0.00000 0.03783 0.03742 -1.74621 D98 1.93078 -0.00003 0.00000 -0.02199 -0.02182 1.90896 D99 1.69374 0.00009 0.00000 0.03666 0.03645 1.73019 D100 -0.87504 -0.00004 0.00000 -0.02316 -0.02279 -0.89783 D101 -0.02592 -0.00002 0.00000 0.01561 0.01548 -0.01044 D102 -0.43784 0.00017 0.00000 0.02314 0.02392 -0.41392 D103 0.02137 0.00001 0.00000 -0.00072 -0.00106 0.02032 D104 -2.17249 -0.00001 0.00000 0.01657 0.01644 -2.15605 D105 -2.58441 0.00018 0.00000 0.02411 0.02488 -2.55954 D106 -2.12520 0.00002 0.00000 0.00024 -0.00010 -2.12530 D107 1.99067 -0.00006 0.00000 0.01556 0.01537 2.00604 D108 1.57875 0.00014 0.00000 0.02309 0.02381 1.60256 D109 2.03796 -0.00003 0.00000 -0.00078 -0.00117 2.03680 D110 -0.14278 -0.00005 0.00000 0.02701 0.02776 -0.11502 D111 0.16589 0.00011 0.00000 0.06254 0.06008 0.22597 D112 -0.08129 -0.00002 0.00000 -0.00046 0.00031 -0.08097 D113 2.00367 0.00002 0.00000 0.02808 0.02886 2.03253 D114 2.31235 0.00018 0.00000 0.06360 0.06117 2.37352 D115 2.06517 0.00005 0.00000 0.00061 0.00141 2.06658 D116 -2.15739 -0.00007 0.00000 0.02672 0.02766 -2.12973 D117 -1.84871 0.00010 0.00000 0.06224 0.05997 -1.78874 D118 -2.09589 -0.00004 0.00000 -0.00075 0.00021 -2.09568 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.165875 0.001800 NO RMS Displacement 0.026262 0.001200 NO Predicted change in Energy=-5.144176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691706 -0.692255 0.233690 2 1 0 -1.206482 -1.529435 -0.191800 3 6 0 0.687904 -0.701999 0.230913 4 1 0 1.188729 -1.546593 -0.196450 5 6 0 -1.407634 0.437073 0.589027 6 1 0 -1.000844 1.129944 1.293683 7 6 0 1.421341 0.418610 0.581240 8 1 0 1.025089 1.119724 1.283850 9 8 0 2.783139 0.513837 0.566746 10 8 0 -2.767143 0.553726 0.565716 11 6 0 1.132776 0.931596 -2.121190 12 6 0 -1.158739 0.988142 -2.098419 13 8 0 -0.031272 0.404814 -2.673754 14 8 0 -2.254196 0.801600 -2.535822 15 8 0 2.209758 0.690580 -2.577079 16 6 0 0.712906 1.747406 -0.959424 17 1 0 1.367440 2.503665 -0.587872 18 6 0 -0.675377 1.776982 -0.945239 19 1 0 -1.289211 2.554507 -0.549571 20 6 0 -3.606300 -0.475509 -0.019710 21 1 0 -3.337543 -0.651723 -1.046258 22 1 0 -3.540724 -1.387930 0.558794 23 1 0 -4.606932 -0.081395 0.033244 24 6 0 3.611045 -0.524133 -0.018390 25 1 0 3.470435 -1.460315 0.506184 26 1 0 3.398788 -0.633143 -1.067379 27 1 0 4.622856 -0.181269 0.117725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070937 0.000000 3 C 1.379647 2.109984 0.000000 4 H 2.109728 2.395277 1.070889 0.000000 5 C 1.383545 2.125395 2.411848 3.360507 0.000000 6 H 2.130624 3.053070 2.708757 3.765444 1.068685 7 C 2.412422 3.361238 1.384350 2.126248 2.829046 8 H 2.708042 3.765036 2.130973 3.054065 2.620483 9 O 3.693255 4.546144 2.445619 2.714770 4.191535 10 O 2.443388 2.710913 3.691380 4.543254 1.364703 11 C 3.392799 3.905297 2.898091 3.138339 3.747467 12 C 2.912145 3.158429 3.419423 3.943727 2.754631 13 O 3.176942 3.358949 3.190508 3.381336 3.541349 14 O 3.513285 3.467833 4.309476 4.779164 3.257948 15 O 4.269795 4.721093 3.484270 3.422694 4.813940 16 C 3.057515 3.874401 2.723438 3.414523 2.934512 17 H 3.889595 4.800817 3.377642 4.073050 3.654713 18 C 2.736287 3.432511 3.063856 3.883520 2.164608 19 H 3.392929 4.100417 3.888826 4.804570 2.407064 20 C 2.933606 2.626690 4.307469 4.916377 2.457132 21 H 2.939449 2.458027 4.223496 4.691493 2.753940 22 H 2.950688 2.456033 4.296429 4.792003 2.807423 23 H 3.967659 3.702772 5.334745 5.982412 3.288345 24 C 4.313407 4.924355 2.939140 2.635288 5.145873 25 H 4.241178 4.729219 2.897119 2.388999 5.234740 26 H 4.292833 4.772682 3.006526 2.545047 5.195261 27 H 5.340330 5.991205 3.970872 3.708914 6.080402 6 7 8 9 10 6 H 0.000000 7 C 2.623080 0.000000 8 H 2.025982 1.068755 0.000000 9 O 3.902121 1.365200 1.993007 0.000000 10 O 1.995438 4.190691 3.900909 5.550425 0.000000 11 C 4.031505 2.765782 3.411933 3.181700 4.750960 12 C 3.398734 3.763211 4.028171 4.781890 3.142180 13 O 4.148064 3.564444 4.158080 4.293441 4.242797 14 O 4.042747 4.834494 5.044285 5.923131 3.153425 15 O 5.048148 3.266581 4.061327 3.200568 5.887736 16 C 2.897359 2.154350 2.350260 2.852499 3.982671 17 H 3.322066 2.391064 2.352837 2.701252 4.714637 18 C 2.353159 2.927719 2.879655 3.980322 2.855665 19 H 2.347364 3.631512 3.282685 4.689832 2.726036 20 C 3.330297 5.141766 5.068905 6.492123 1.451286 21 H 3.756305 5.142115 5.253570 6.436075 2.092110 22 H 3.651129 5.280737 5.259343 6.603637 2.090097 23 H 4.007483 6.073745 5.892908 7.433173 2.017852 24 C 5.072181 2.458276 3.329454 1.450928 6.494939 25 H 5.227038 2.781147 3.638830 2.091248 6.554943 26 H 5.295266 2.781083 3.772965 2.089246 6.488017 27 H 5.893060 3.290046 3.999545 2.017264 7.439959 11 12 13 14 15 11 C 0.000000 12 C 2.292326 0.000000 13 O 1.392061 1.393723 0.000000 14 O 3.414733 1.194214 2.262268 0.000000 15 O 1.194074 3.415323 2.261244 4.465526 0.000000 16 C 1.480384 2.318803 2.301148 3.490455 2.444229 17 H 2.208514 3.310610 3.272992 4.450594 2.820235 18 C 2.316669 1.478422 2.299017 2.444176 3.488148 19 H 3.312076 2.206683 3.273490 2.819410 4.452841 20 C 5.371685 3.529002 4.538694 3.128898 6.459599 21 H 4.862729 2.922908 3.833594 2.346186 5.909124 22 H 5.865502 4.287232 5.097014 4.003229 6.871823 23 H 6.213854 4.192605 5.338624 3.593765 7.340095 24 C 3.561282 5.418887 4.602214 6.518902 3.160067 25 H 4.253114 5.848773 5.084552 6.865964 3.965118 26 H 2.948514 4.945975 3.927227 6.014237 2.333501 27 H 4.293235 6.301243 5.458641 7.436477 3.720904 16 17 18 19 20 16 C 0.000000 17 H 1.066955 0.000000 18 C 1.388670 2.197471 0.000000 19 H 2.197240 2.657413 1.066719 0.000000 20 C 4.947722 5.825493 3.810594 3.851058 0.000000 21 H 4.708450 5.683613 3.604989 3.836962 1.075678 22 H 5.498062 6.367843 4.526477 4.673392 1.082349 23 H 5.712318 6.539223 4.457367 4.277257 1.076751 24 C 3.800611 3.811251 4.952534 5.811427 7.217509 25 H 4.476767 4.618732 5.456599 6.315666 7.164257 26 H 3.590631 3.767741 4.735234 5.692677 7.084752 27 H 4.490852 4.278373 5.747688 6.548457 8.235561 21 22 23 24 25 21 H 0.000000 22 H 1.777491 0.000000 23 H 1.761235 1.766362 0.000000 24 C 7.025359 7.226831 8.230056 0.000000 25 H 7.029400 7.011730 8.207859 1.082305 0.000000 26 H 6.736390 7.167354 8.099836 1.075785 1.779169 27 H 8.058793 8.264056 9.230715 1.076961 1.764917 26 27 26 H 0.000000 27 H 1.762669 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.672947 1.274185 -0.733559 2 1 0 1.179163 1.159369 -1.670292 3 6 0 -0.706662 1.264704 -0.729759 4 1 0 -1.216051 1.143151 -1.663864 5 6 0 1.401084 1.233592 0.442182 6 1 0 1.000132 1.660656 1.336018 7 6 0 -1.427864 1.211670 0.450698 8 1 0 -1.025730 1.639938 1.343509 9 8 0 -2.788365 1.155928 0.549199 10 8 0 2.761965 1.182350 0.530448 11 6 0 -1.123643 -1.503423 0.020263 12 6 0 1.168290 -1.484175 0.058069 13 8 0 0.035959 -1.837666 -0.673595 14 8 0 2.262973 -1.825105 -0.275970 15 8 0 -2.201817 -1.859390 -0.349387 16 6 0 -0.698140 -0.681308 1.175517 17 1 0 -1.344881 -0.591045 2.019301 18 6 0 0.690339 -0.667703 1.194144 19 1 0 1.312036 -0.552568 2.053287 20 6 0 3.590802 0.984030 -0.644256 21 1 0 3.323580 0.074888 -1.153310 22 1 0 3.512268 1.835578 -1.307715 23 1 0 4.595887 0.908490 -0.265453 24 6 0 -3.626567 0.948561 -0.616824 25 1 0 -3.499027 1.758852 -1.322902 26 1 0 -3.411929 -0.000810 -1.075017 27 1 0 -4.634675 0.953778 -0.237965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0340161 0.4934318 0.3873774 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.9491556344 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630689831 A.U. after 13 cycles Convg = 0.6557D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050583 -0.000123516 -0.000045345 2 1 0.000052719 0.000006500 -0.000003964 3 6 0.000025690 -0.000049305 0.000052138 4 1 0.000052255 0.000017988 -0.000036069 5 6 -0.000233326 -0.000163748 0.000189833 6 1 -0.000188229 0.000145202 -0.000092101 7 6 -0.000031321 -0.000321725 0.000183958 8 1 -0.000087857 0.000092233 -0.000111597 9 8 -0.000221094 0.000066796 0.000234691 10 8 0.000047700 -0.000159384 0.000107534 11 6 -0.000845522 0.000252774 0.000594285 12 6 0.000959626 0.000118328 0.000397319 13 8 0.000153741 0.000267805 0.000120035 14 8 -0.000493608 -0.000195322 -0.000217838 15 8 0.000983277 -0.000493924 -0.000657708 16 6 -0.000333473 0.000141529 -0.000450348 17 1 0.000007424 -0.000027996 0.000017362 18 6 0.000003311 0.000209388 -0.000096030 19 1 -0.000017350 -0.000009875 0.000073600 20 6 0.000266742 0.000032888 -0.000023307 21 1 -0.000418868 0.000178262 -0.000043569 22 1 0.000153711 0.000094933 0.000103529 23 1 -0.000006013 -0.000056399 -0.000065579 24 6 0.000198938 0.000037762 -0.000336572 25 1 0.000076139 -0.000021846 0.000000443 26 1 -0.000172322 -0.000059429 0.000146286 27 1 0.000017130 0.000020081 -0.000040986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983277 RMS 0.000267161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001050062 RMS 0.000112885 Search for a saddle point. Step number 93 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 53 60 61 63 67 68 75 76 79 80 81 83 84 85 86 87 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05981 -0.00017 0.00049 0.00124 0.00233 Eigenvalues --- 0.00306 0.00675 0.00877 0.01056 0.01353 Eigenvalues --- 0.01512 0.01730 0.01969 0.02013 0.02117 Eigenvalues --- 0.02287 0.02766 0.02854 0.03268 0.03718 Eigenvalues --- 0.03822 0.04237 0.04308 0.04674 0.04763 Eigenvalues --- 0.04837 0.05114 0.05212 0.05452 0.05639 Eigenvalues --- 0.06011 0.06107 0.07305 0.08087 0.08478 Eigenvalues --- 0.09617 0.10970 0.11095 0.11700 0.12001 Eigenvalues --- 0.12296 0.12754 0.14529 0.14621 0.14959 Eigenvalues --- 0.15469 0.16527 0.16670 0.18042 0.18323 Eigenvalues --- 0.21120 0.27767 0.30146 0.31940 0.33233 Eigenvalues --- 0.34526 0.34957 0.36532 0.36847 0.39116 Eigenvalues --- 0.40042 0.40054 0.40188 0.40400 0.40579 Eigenvalues --- 0.40688 0.40785 0.40965 0.41189 0.41654 Eigenvalues --- 0.45392 0.50572 0.54606 0.71876 0.80952 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D5 D33 1 -0.52886 -0.52737 0.15299 -0.15204 -0.14814 D11 D8 D18 D82 R28 1 0.14468 -0.14016 0.13929 -0.13596 -0.13221 RFO step: Lambda0=3.187313372D-06 Lambda=-2.61630272D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03350200 RMS(Int)= 0.00931869 Iteration 2 RMS(Cart)= 0.00608605 RMS(Int)= 0.00181098 Iteration 3 RMS(Cart)= 0.00012910 RMS(Int)= 0.00180608 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00180608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02378 -0.00003 0.00000 -0.00012 -0.00012 2.02366 R2 2.60715 0.00000 0.00000 -0.00576 -0.00528 2.60187 R3 2.61452 0.00021 0.00000 0.00874 0.00934 2.62386 R4 2.02369 0.00002 0.00000 0.00033 0.00033 2.02402 R5 2.61604 -0.00007 0.00000 0.00314 0.00303 2.61907 R6 2.01952 -0.00004 0.00000 0.00008 0.00008 2.01960 R7 2.57892 -0.00020 0.00000 -0.00138 -0.00122 2.57769 R8 4.09052 0.00021 0.00000 -0.05578 -0.05572 4.03480 R9 2.01965 0.00002 0.00000 -0.00037 -0.00037 2.01929 R10 2.57985 -0.00001 0.00000 -0.00453 -0.00239 2.57747 R11 4.07113 0.00016 0.00000 0.01644 0.01847 4.08960 R12 2.74186 0.00023 0.00000 0.00325 0.00548 2.74734 R13 2.74253 -0.00022 0.00000 -0.00174 -0.00170 2.74084 R14 2.63061 -0.00031 0.00000 -0.00288 -0.00292 2.62769 R15 2.25647 0.00105 0.00000 0.01165 0.01830 2.27478 R16 2.79752 -0.00001 0.00000 -0.00318 -0.00008 2.79744 R17 5.57188 -0.00001 0.00000 -0.10119 -0.10373 5.46816 R18 2.63375 -0.00014 0.00000 -0.01145 -0.01090 2.62286 R19 2.25674 0.00057 0.00000 0.00802 0.00827 2.26501 R20 2.79381 -0.00026 0.00000 0.00115 0.00169 2.79551 R21 5.52350 0.00018 0.00000 0.05935 0.05915 5.58264 R22 4.43365 -0.00004 0.00000 0.02715 0.02737 4.46102 R23 4.40968 -0.00013 0.00000 -0.02368 -0.02082 4.38886 R24 2.01625 -0.00001 0.00000 -0.00012 -0.00012 2.01614 R25 2.62421 -0.00007 0.00000 0.00691 0.00612 2.63033 R26 6.78531 0.00014 0.00000 -0.05509 -0.06153 6.72378 R27 2.01581 0.00003 0.00000 0.00061 0.00061 2.01641 R28 6.81244 -0.00005 0.00000 0.01506 0.01486 6.82730 R29 2.03274 -0.00004 0.00000 0.00043 0.00036 2.03309 R30 2.04534 -0.00002 0.00000 0.00016 0.00016 2.04550 R31 2.03477 -0.00002 0.00000 0.00015 0.00015 2.03492 R32 2.04526 0.00001 0.00000 0.00087 0.00087 2.04613 R33 2.03294 -0.00011 0.00000 -0.00090 -0.00196 2.03098 R34 2.03516 0.00002 0.00000 -0.00025 -0.00025 2.03491 A1 2.06501 -0.00004 0.00000 0.00254 0.00216 2.06717 A2 2.08449 0.00005 0.00000 0.00124 0.00070 2.08520 A3 2.12202 0.00000 0.00000 -0.00419 -0.00331 2.11870 A4 2.06466 0.00007 0.00000 0.00636 0.00618 2.07084 A5 2.12183 -0.00004 0.00000 -0.00470 -0.00453 2.11730 A6 2.08477 -0.00003 0.00000 -0.00118 -0.00116 2.08361 A7 2.09623 0.00007 0.00000 -0.00090 -0.00083 2.09540 A8 2.19060 0.00003 0.00000 -0.00207 -0.00214 2.18846 A9 1.71952 -0.00001 0.00000 0.01009 0.00933 1.72885 A10 1.91244 -0.00008 0.00000 -0.00784 -0.00804 1.90440 A11 1.50802 -0.00005 0.00000 0.01064 0.01100 1.51901 A12 1.84625 0.00000 0.00000 0.00378 0.00402 1.85027 A13 2.09551 0.00001 0.00000 0.00197 0.00167 2.09718 A14 2.19231 0.00000 0.00000 -0.00256 -0.00289 2.18942 A15 1.71539 0.00009 0.00000 0.00789 0.00667 1.72206 A16 1.90822 0.00002 0.00000 0.00081 0.00142 1.90964 A17 1.51436 -0.00007 0.00000 -0.01086 -0.00997 1.50439 A18 1.85189 -0.00010 0.00000 0.00099 0.00166 1.85355 A19 2.12183 -0.00002 0.00000 -0.00155 -0.00394 2.11788 A20 2.12032 -0.00001 0.00000 0.00133 0.00138 2.12170 A21 2.12501 -0.00029 0.00000 -0.00466 -0.00382 2.12119 A22 1.85759 -0.00012 0.00000 -0.00384 -0.00476 1.85283 A23 2.19406 0.00003 0.00000 -0.06125 -0.06071 2.13336 A24 2.30052 0.00040 0.00000 0.00848 0.00856 2.30908 A25 2.12408 -0.00007 0.00000 0.00099 0.00094 2.12503 A26 1.85545 0.00005 0.00000 0.00244 0.00268 1.85813 A27 2.11390 0.00005 0.00000 0.03276 0.03212 2.14602 A28 2.30359 0.00002 0.00000 -0.00347 -0.00366 2.29992 A29 1.93287 0.00010 0.00000 0.00591 0.00628 1.93915 A30 1.69920 -0.00003 0.00000 -0.00719 -0.00899 1.69021 A31 1.55722 0.00004 0.00000 0.00268 0.00304 1.56025 A32 1.91195 -0.00006 0.00000 -0.01303 -0.01215 1.89981 A33 0.88485 0.00004 0.00000 -0.01692 -0.01861 0.86623 A34 2.08277 -0.00003 0.00000 0.00535 0.00502 2.08780 A35 1.87895 0.00007 0.00000 0.00346 0.00373 1.88267 A36 2.20761 -0.00003 0.00000 -0.00009 -0.00004 2.20756 A37 1.59231 0.00001 0.00000 0.05163 0.05098 1.64329 A38 2.43757 0.00002 0.00000 -0.05961 -0.05956 2.37801 A39 1.68301 0.00000 0.00000 0.00984 0.00944 1.69246 A40 1.90948 0.00004 0.00000 0.00994 0.00972 1.91921 A41 1.56442 -0.00004 0.00000 0.00565 0.00609 1.57051 A42 0.86718 -0.00003 0.00000 0.00157 0.00148 0.86865 A43 1.88338 -0.00010 0.00000 -0.00696 -0.00700 1.87638 A44 2.08300 0.00006 0.00000 -0.00304 -0.00298 2.08002 A45 2.20756 0.00005 0.00000 -0.00241 -0.00269 2.20486 A46 2.37984 -0.00001 0.00000 0.02373 0.02366 2.40350 A47 1.64738 -0.00004 0.00000 -0.01589 -0.01574 1.63164 A48 1.93550 0.00010 0.00000 0.00644 0.00631 1.94181 A49 1.92539 -0.00014 0.00000 -0.00309 -0.00306 1.92233 A50 1.83167 0.00001 0.00000 0.00033 0.00039 1.83205 A51 1.93568 0.00009 0.00000 -0.00045 -0.00052 1.93516 A52 1.91674 -0.00010 0.00000 -0.00272 -0.00259 1.91414 A53 1.91620 0.00004 0.00000 -0.00052 -0.00054 1.91566 A54 2.02402 -0.00009 0.00000 -0.01609 -0.01604 2.00797 A55 0.73696 0.00007 0.00000 -0.00073 -0.00057 0.73639 A56 2.23926 0.00003 0.00000 0.00121 0.00075 2.24001 A57 1.61821 -0.00006 0.00000 -0.01844 -0.01820 1.60001 A58 1.92752 -0.00006 0.00000 -0.00369 0.00005 1.92757 A59 1.93173 0.00008 0.00000 0.00600 -0.00348 1.92825 A60 1.83109 0.00005 0.00000 0.00020 0.00259 1.83368 A61 1.93834 -0.00001 0.00000 -0.00175 0.00050 1.93885 A62 1.91365 0.00000 0.00000 0.00240 0.00153 1.91518 A63 1.91864 -0.00006 0.00000 -0.00307 -0.00108 1.91756 A64 2.03349 -0.00006 0.00000 0.02669 0.02343 2.05692 A65 0.74100 0.00028 0.00000 0.01261 0.01590 0.75689 A66 2.31028 0.00023 0.00000 -0.03317 -0.04615 2.26413 A67 1.62191 -0.00004 0.00000 0.01919 0.02254 1.64445 D1 -0.00028 0.00001 0.00000 -0.00234 -0.00196 -0.00224 D2 2.97502 -0.00002 0.00000 0.00093 0.00141 2.97643 D3 -2.97737 0.00001 0.00000 0.00034 0.00107 -2.97630 D4 -0.00208 -0.00002 0.00000 0.00362 0.00445 0.00237 D5 2.78208 0.00003 0.00000 -0.01213 -0.01175 2.77033 D6 0.11497 -0.00001 0.00000 0.01877 0.01880 0.13376 D7 -1.91676 -0.00002 0.00000 0.00601 0.00639 -1.91037 D8 -0.52580 0.00002 0.00000 -0.01473 -0.01469 -0.54049 D9 3.09027 -0.00001 0.00000 0.01617 0.01586 3.10613 D10 1.05854 -0.00003 0.00000 0.00341 0.00345 1.06199 D11 0.52247 -0.00004 0.00000 0.00068 0.00104 0.52351 D12 -3.10330 0.00005 0.00000 0.00155 0.00199 -3.10131 D13 -1.06675 -0.00001 0.00000 0.00844 0.00853 -1.05823 D14 -2.78730 -0.00006 0.00000 0.00469 0.00512 -2.78218 D15 -0.12988 0.00003 0.00000 0.00556 0.00607 -0.12381 D16 1.90667 -0.00003 0.00000 0.01245 0.01261 1.91928 D17 -0.14704 -0.00003 0.00000 -0.00244 -0.00191 -0.14894 D18 -2.85575 -0.00009 0.00000 0.02431 0.02437 -2.83137 D19 1.82533 -0.00002 0.00000 0.01352 0.01321 1.83854 D20 1.05669 -0.00005 0.00000 -0.01744 -0.01793 1.03876 D21 -0.89076 0.00005 0.00000 -0.01659 -0.01693 -0.90769 D22 -3.14075 0.00001 0.00000 -0.01923 -0.01953 3.12291 D23 1.46568 0.00002 0.00000 0.00664 0.00644 1.47213 D24 -3.13352 0.00002 0.00000 -0.01676 -0.01696 3.13271 D25 1.20222 0.00012 0.00000 -0.01591 -0.01596 1.18626 D26 -1.04778 0.00007 0.00000 -0.01855 -0.01856 -1.06633 D27 -2.72453 0.00009 0.00000 0.00733 0.00741 -2.71711 D28 -1.22527 -0.00008 0.00000 -0.02184 -0.02207 -1.24735 D29 3.11047 0.00002 0.00000 -0.02099 -0.02108 3.08939 D30 0.86047 -0.00002 0.00000 -0.02363 -0.02367 0.83680 D31 -0.81628 -0.00001 0.00000 0.00225 0.00230 -0.81398 D32 0.16116 0.00006 0.00000 0.03379 0.03553 0.19670 D33 2.86166 0.00014 0.00000 0.03498 0.03661 2.89827 D34 -1.81164 0.00003 0.00000 0.02361 0.02664 -1.78499 D35 -1.02092 0.00001 0.00000 -0.01215 -0.01263 -1.03355 D36 -3.10640 0.00003 0.00000 -0.01752 -0.01761 -3.12400 D37 0.92927 0.00006 0.00000 -0.01513 -0.01568 0.91359 D38 -1.49667 0.00001 0.00000 0.04782 0.04769 -1.44898 D39 -3.11396 0.00000 0.00000 -0.01282 -0.01306 -3.12702 D40 1.08374 0.00002 0.00000 -0.01819 -0.01803 1.06572 D41 -1.16377 0.00006 0.00000 -0.01579 -0.01610 -1.17987 D42 2.69347 0.00000 0.00000 0.04715 0.04726 2.74074 D43 1.26338 0.00000 0.00000 -0.01059 -0.01175 1.25163 D44 -0.82210 0.00003 0.00000 -0.01596 -0.01672 -0.83882 D45 -3.06962 0.00006 0.00000 -0.01357 -0.01479 -3.08441 D46 0.78763 0.00000 0.00000 0.04937 0.04858 0.83620 D47 -1.07770 0.00000 0.00000 -0.17106 -0.17029 -1.24799 D48 1.07611 0.00000 0.00000 -0.17169 -0.17203 0.90408 D49 -3.13838 0.00000 0.00000 -0.17216 -0.17359 2.97121 D50 -0.99637 -0.00004 0.00000 -0.01663 -0.01637 -1.01274 D51 1.15518 0.00004 0.00000 -0.01490 -0.01481 1.14037 D52 -3.06506 0.00002 0.00000 -0.01688 -0.01676 -3.08182 D53 -2.98379 -0.00003 0.00000 -0.00827 -0.00854 -2.99233 D54 0.16862 -0.00005 0.00000 -0.00694 -0.00676 0.16186 D55 2.27141 -0.00004 0.00000 -0.03206 -0.03383 2.23758 D56 1.87972 -0.00002 0.00000 -0.00776 -0.00744 1.87227 D57 -2.77579 0.00000 0.00000 -0.00790 -0.00829 -2.78408 D58 -0.09728 0.00003 0.00000 0.00832 0.00831 -0.08897 D59 -1.24953 -0.00004 0.00000 -0.00611 -0.00526 -1.25480 D60 0.37814 -0.00001 0.00000 -0.00625 -0.00611 0.37203 D61 3.05665 0.00001 0.00000 0.00997 0.01050 3.06715 D62 -2.04200 0.00005 0.00000 -0.17333 -0.17512 -2.21713 D63 2.98112 0.00001 0.00000 0.00543 0.00553 2.98665 D64 -0.17132 0.00003 0.00000 0.00299 0.00257 -0.16875 D65 -2.26092 -0.00002 0.00000 0.00340 0.00304 -2.25788 D66 -1.86409 -0.00004 0.00000 -0.01141 -0.01066 -1.87475 D67 0.10495 -0.00003 0.00000 0.00146 0.00177 0.10672 D68 2.79227 -0.00001 0.00000 -0.02312 -0.02261 2.76966 D69 1.26509 -0.00002 0.00000 -0.01417 -0.01398 1.25111 D70 -3.04906 -0.00001 0.00000 -0.00129 -0.00155 -3.05061 D71 -0.36173 0.00001 0.00000 -0.02587 -0.02594 -0.38767 D72 2.17672 -0.00005 0.00000 -0.02631 -0.02642 2.15030 D73 -0.02230 -0.00001 0.00000 0.01886 0.01961 -0.00269 D74 -1.83404 0.00002 0.00000 0.00655 0.00789 -1.82615 D75 1.80334 0.00000 0.00000 0.03373 0.03475 1.83809 D76 -0.91857 0.00000 0.00000 0.01516 0.01620 -0.90237 D77 1.80697 -0.00003 0.00000 0.00669 0.00591 1.81288 D78 -0.00477 0.00000 0.00000 -0.00562 -0.00581 -0.01058 D79 -2.65058 -0.00002 0.00000 0.02156 0.02105 -2.62953 D80 0.91070 -0.00002 0.00000 0.00299 0.00250 0.91321 D81 -1.84027 0.00001 0.00000 0.02637 0.02582 -1.81445 D82 2.63118 0.00003 0.00000 0.01406 0.01410 2.64528 D83 -0.01463 0.00001 0.00000 0.04124 0.04097 0.02633 D84 -2.73654 0.00001 0.00000 0.02267 0.02242 -2.71412 D85 0.87936 -0.00003 0.00000 0.00412 0.00322 0.88258 D86 -0.93238 0.00000 0.00000 -0.00819 -0.00850 -0.94088 D87 2.70500 -0.00002 0.00000 0.01899 0.01836 2.72336 D88 -0.01691 -0.00002 0.00000 0.00042 -0.00018 -0.01709 D89 2.95008 -0.00010 0.00000 0.09277 0.09299 3.04308 D90 -0.52856 -0.00004 0.00000 -0.11515 -0.11491 -0.64346 D91 -1.79748 -0.00006 0.00000 0.05305 0.05248 -1.74500 D92 1.00706 0.00000 0.00000 -0.15486 -0.15542 0.85165 D93 1.67973 -0.00002 0.00000 0.07076 0.07091 1.75064 D94 -1.79891 0.00003 0.00000 -0.13716 -0.13699 -1.93590 D95 -3.05577 0.00001 0.00000 0.03638 0.03662 -3.01914 D96 0.59940 -0.00005 0.00000 -0.00766 -0.00759 0.59182 D97 -1.74621 0.00005 0.00000 0.02938 0.02919 -1.71702 D98 1.90896 -0.00002 0.00000 -0.01466 -0.01502 1.89394 D99 1.73019 0.00003 0.00000 0.01509 0.01500 1.74519 D100 -0.89783 -0.00003 0.00000 -0.02895 -0.02921 -0.92704 D101 -0.01044 0.00006 0.00000 0.02781 0.02759 0.01715 D102 -0.41392 0.00001 0.00000 0.04992 0.05011 -0.36381 D103 0.02032 0.00000 0.00000 0.01378 0.01360 0.03392 D104 -2.15605 0.00012 0.00000 0.02756 0.02744 -2.12861 D105 -2.55954 0.00006 0.00000 0.04967 0.04996 -2.50958 D106 -2.12530 0.00006 0.00000 0.01353 0.01345 -2.11185 D107 2.00604 0.00008 0.00000 0.03034 0.03019 2.03623 D108 1.60256 0.00003 0.00000 0.05244 0.05270 1.65526 D109 2.03680 0.00002 0.00000 0.01631 0.01620 2.05299 D110 -0.11502 0.00006 0.00000 0.19442 0.19794 0.08292 D111 0.22597 0.00016 0.00000 0.29502 0.28780 0.51377 D112 -0.08097 0.00005 0.00000 0.11217 0.11359 0.03262 D113 2.03253 0.00004 0.00000 0.19270 0.19591 2.22844 D114 2.37352 0.00013 0.00000 0.29330 0.28577 2.65929 D115 2.06658 0.00003 0.00000 0.11045 0.11156 2.17814 D116 -2.12973 -0.00001 0.00000 0.19250 0.19744 -1.93229 D117 -1.78874 0.00009 0.00000 0.29310 0.28730 -1.50144 D118 -2.09568 -0.00002 0.00000 0.11025 0.11309 -1.98259 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.297049 0.001800 NO RMS Displacement 0.037341 0.001200 NO Predicted change in Energy=-1.540658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695955 -0.696393 0.225074 2 1 0 -1.213885 -1.529860 -0.203704 3 6 0 0.680741 -0.714489 0.234961 4 1 0 1.186222 -1.560833 -0.183814 5 6 0 -1.406784 0.445035 0.571140 6 1 0 -1.004659 1.129747 1.286434 7 6 0 1.413257 0.406036 0.593729 8 1 0 1.012794 1.108033 1.292767 9 8 0 2.774236 0.495763 0.590276 10 8 0 -2.765354 0.565735 0.552000 11 6 0 1.159854 0.951820 -2.103690 12 6 0 -1.131271 0.976011 -2.103920 13 8 0 0.007030 0.417727 -2.668731 14 8 0 -2.223518 0.771898 -2.553311 15 8 0 2.250250 0.715469 -2.555588 16 6 0 0.715093 1.758410 -0.944805 17 1 0 1.355433 2.516576 -0.553127 18 6 0 -0.676784 1.766275 -0.938886 19 1 0 -1.302943 2.543364 -0.561219 20 6 0 -3.611193 -0.465165 -0.018460 21 1 0 -3.363565 -0.646531 -1.049613 22 1 0 -3.533355 -1.375019 0.562716 23 1 0 -4.611930 -0.073593 0.050567 24 6 0 3.598121 -0.528565 -0.030678 25 1 0 3.581143 -1.436456 0.559091 26 1 0 3.271012 -0.715172 -1.037288 27 1 0 4.594111 -0.119314 -0.039467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070873 0.000000 3 C 1.376851 2.108759 0.000000 4 H 2.111170 2.400389 1.071066 0.000000 5 C 1.388487 2.130212 2.411487 3.364096 0.000000 6 H 2.134612 3.055780 2.710604 3.768396 1.068728 7 C 2.408325 3.359385 1.385955 2.127132 2.820400 8 H 2.704764 3.762447 2.133260 3.055031 2.610492 9 O 3.687388 4.542979 2.444111 2.711197 4.181371 10 O 2.445865 2.714713 3.689859 4.547380 1.364056 11 C 3.403494 3.924706 2.911258 3.162285 3.741548 12 C 2.900111 3.145955 3.407572 3.936135 2.741129 13 O 3.179552 3.370472 3.188609 3.388215 3.535022 14 O 3.494101 3.440654 4.291681 4.762612 3.245934 15 O 4.290170 4.751114 3.506466 3.455288 4.819073 16 C 3.063614 3.883671 2.740120 3.437796 2.919830 17 H 3.890624 4.805947 3.393534 4.097595 3.631129 18 C 2.723949 3.419572 3.061859 3.887232 2.135124 19 H 3.388615 4.089853 3.896474 4.814853 2.386630 20 C 2.934517 2.629635 4.306633 4.923721 2.456729 21 H 2.956933 2.473248 4.243956 4.720818 2.765384 22 H 2.936898 2.447717 4.278122 4.781866 2.799102 23 H 3.969028 3.705682 5.334521 5.990441 3.288302 24 C 4.304958 4.918122 2.935343 2.627981 5.134116 25 H 4.353485 4.856220 3.006431 2.510583 5.331001 26 H 4.163021 4.633884 2.885849 2.406223 5.080836 27 H 5.328021 5.979083 3.967872 3.703043 6.058223 6 7 8 9 10 6 H 0.000000 7 C 2.617233 0.000000 8 H 2.017580 1.068561 0.000000 9 O 3.894434 1.363938 1.992748 0.000000 10 O 1.989359 4.181869 3.888087 5.540164 0.000000 11 C 4.026129 2.763723 3.403226 3.173589 4.754893 12 C 3.396198 3.751907 4.018946 4.768890 3.145228 13 O 4.144130 3.552640 4.145063 4.276054 4.252190 14 O 4.044417 4.823261 5.037759 5.910662 3.158962 15 O 5.052444 3.273302 4.061433 3.196762 5.902187 16 C 2.886380 2.164124 2.349115 2.861960 3.971953 17 H 3.298077 2.402707 2.347065 2.721039 4.691265 18 C 2.337673 2.927017 2.875453 3.982721 2.833048 19 H 2.345444 3.644148 3.295463 4.705528 2.699799 20 C 3.322727 5.136036 5.057225 6.485958 1.450388 21 H 3.765198 5.160087 5.264766 6.454972 2.095855 22 H 3.632069 5.257574 5.231252 6.579231 2.087216 23 H 3.998475 6.068603 5.880206 7.427711 2.017429 24 C 5.066593 2.457030 3.333748 1.453829 6.483118 25 H 5.305092 2.845296 3.689054 2.094169 6.654836 26 H 5.204303 2.714513 3.721932 2.088568 6.372148 27 H 5.887647 3.285539 4.013360 2.021594 7.414907 11 12 13 14 15 11 C 0.000000 12 C 2.291253 0.000000 13 O 1.390514 1.387956 0.000000 14 O 3.417856 1.198589 2.261438 0.000000 15 O 1.203760 3.421487 2.265721 4.474125 0.000000 16 C 1.480343 2.316195 2.295802 3.492267 2.457449 17 H 2.211551 3.310891 3.270954 4.455730 2.838051 18 C 2.322357 1.479318 2.297508 2.446945 3.505060 19 H 3.313246 2.205899 3.267410 2.820280 4.465858 20 C 5.396195 3.546286 4.571101 3.143475 6.495186 21 H 4.911937 2.954207 3.887814 2.360669 5.969751 22 H 5.877934 4.290489 5.117666 4.004317 6.895219 23 H 6.245461 4.225927 5.382449 3.633117 7.382694 24 C 3.526197 5.378590 4.555296 6.476601 3.120825 25 H 4.319364 5.926084 5.160534 6.946795 4.012889 26 H 2.893625 4.835070 3.820818 5.890634 2.322482 27 H 4.147586 6.183988 5.314392 7.320774 3.538561 16 17 18 19 20 16 C 0.000000 17 H 1.066894 0.000000 18 C 1.391912 2.200379 0.000000 19 H 2.199036 2.658523 1.067040 0.000000 20 C 4.951682 5.817562 3.799640 3.830646 0.000000 21 H 4.736051 5.702691 3.612850 3.828854 1.075866 22 H 5.490019 6.347430 4.503614 4.646686 1.082433 23 H 5.720504 6.533210 4.455278 4.262879 1.076832 24 C 3.791798 3.817785 4.936187 5.808498 7.209603 25 H 4.547869 4.670896 5.534561 6.399091 7.280569 26 H 3.558073 3.787882 4.663942 5.636113 6.961700 27 H 4.403665 4.207231 5.669809 6.491327 8.212617 21 22 23 24 25 21 H 0.000000 22 H 1.777394 0.000000 23 H 1.759848 1.766163 0.000000 24 C 7.036847 7.206008 8.223049 0.000000 25 H 7.172230 7.114764 8.321204 1.082765 0.000000 26 H 6.634944 7.021027 7.983472 1.074749 1.779004 27 H 8.038841 8.245916 9.206595 1.076829 1.766137 26 27 26 H 0.000000 27 H 1.761047 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.689050 1.264952 -0.738165 2 1 0 1.198484 1.145861 -1.672544 3 6 0 -0.687764 1.274909 -0.738585 4 1 0 -1.201825 1.165521 -1.671836 5 6 0 1.411553 1.206807 0.446109 6 1 0 1.016232 1.646319 1.336463 7 6 0 -1.408751 1.230053 0.444224 8 1 0 -1.001340 1.651609 1.337605 9 8 0 -2.768721 1.191002 0.540579 10 8 0 2.771315 1.153321 0.540104 11 6 0 -1.148386 -1.491767 0.041644 12 6 0 1.142867 -1.491064 0.042263 13 8 0 -0.000911 -1.837934 -0.663338 14 8 0 2.233146 -1.840418 -0.312504 15 8 0 -2.240966 -1.841241 -0.323287 16 6 0 -0.695812 -0.672792 1.188758 17 1 0 -1.328415 -0.563591 2.040903 18 6 0 0.696069 -0.664351 1.184760 19 1 0 1.330100 -0.569706 2.037767 20 6 0 3.606654 0.969094 -0.631175 21 1 0 3.357647 0.059332 -1.148686 22 1 0 3.519071 1.823762 -1.289606 23 1 0 4.611378 0.905401 -0.249024 24 6 0 -3.602923 0.950400 -0.625542 25 1 0 -3.595679 1.812864 -1.280128 26 1 0 -3.277291 0.067791 -1.145206 27 1 0 -4.594596 0.799562 -0.233886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0357461 0.4940854 0.3880969 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.2843173941 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630332577 A.U. after 14 cycles Convg = 0.4431D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007912 0.000520043 0.000034729 2 1 -0.000135295 -0.000047750 0.000229877 3 6 -0.000583757 0.000249556 -0.000269938 4 1 -0.000376498 -0.000098867 0.000325031 5 6 0.002087902 0.000739137 -0.000445493 6 1 0.000719963 -0.000420759 0.000340131 7 6 0.000703457 0.001771393 -0.000659052 8 1 0.000093872 -0.000425150 0.000419394 9 8 0.000739956 -0.001092363 -0.000463036 10 8 -0.001880040 -0.000130474 -0.000995922 11 6 0.012119953 -0.001276236 -0.004380068 12 6 -0.008501052 -0.000007234 -0.001974041 13 8 0.001230019 -0.002102491 -0.002052711 14 8 0.006386238 0.000920889 0.002513954 15 8 -0.014186089 0.003588385 0.006404344 16 6 0.002582148 -0.002625029 0.001929295 17 1 -0.000058715 0.000171375 -0.000617221 18 6 -0.000587805 -0.001061405 -0.000173337 19 1 0.000160403 0.000196183 -0.000118875 20 6 -0.000438371 -0.000468069 0.000141185 21 1 0.000449488 0.000677048 0.000008390 22 1 -0.000153491 -0.000103862 -0.000120090 23 1 -0.000028785 -0.000026586 0.000127838 24 6 -0.000702250 0.000745898 0.000440505 25 1 -0.000907134 0.000669226 0.000052325 26 1 0.001428256 -0.000398537 -0.000625195 27 1 -0.000170283 0.000035680 -0.000072019 ------------------------------------------------------------------- Cartesian Forces: Max 0.014186089 RMS 0.002723034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013003521 RMS 0.001117172 Search for a saddle point. Step number 94 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 44 45 48 50 60 61 64 78 79 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06130 -0.00097 0.00087 0.00102 0.00226 Eigenvalues --- 0.00291 0.00675 0.00905 0.01040 0.01355 Eigenvalues --- 0.01535 0.01718 0.01967 0.02024 0.02110 Eigenvalues --- 0.02294 0.02771 0.02850 0.03280 0.03717 Eigenvalues --- 0.03835 0.04242 0.04314 0.04691 0.04763 Eigenvalues --- 0.04849 0.05134 0.05212 0.05458 0.05645 Eigenvalues --- 0.06022 0.06138 0.07312 0.08143 0.08484 Eigenvalues --- 0.09636 0.10989 0.11126 0.11748 0.12077 Eigenvalues --- 0.12297 0.12766 0.14543 0.14636 0.14995 Eigenvalues --- 0.15481 0.16578 0.16782 0.18162 0.18340 Eigenvalues --- 0.21161 0.27850 0.30159 0.31916 0.33225 Eigenvalues --- 0.34446 0.34907 0.36530 0.36732 0.39131 Eigenvalues --- 0.40042 0.40053 0.40188 0.40402 0.40579 Eigenvalues --- 0.40688 0.40786 0.40965 0.41187 0.41653 Eigenvalues --- 0.45407 0.50564 0.54640 0.72306 0.81181 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D14 D18 1 0.53026 0.52405 0.15142 -0.14769 -0.14620 R26 D11 D8 D82 D33 1 0.14097 -0.14056 0.14014 0.13812 0.12937 RFO step: Lambda0=1.278394843D-04 Lambda=-9.99236968D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.03262793 RMS(Int)= 0.00123358 Iteration 2 RMS(Cart)= 0.00137928 RMS(Int)= 0.00055335 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00055335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02366 0.00001 0.00000 -0.00010 -0.00010 2.02355 R2 2.60187 -0.00017 0.00000 -0.00108 -0.00040 2.60147 R3 2.62386 -0.00085 0.00000 -0.00134 -0.00109 2.62277 R4 2.02402 -0.00023 0.00000 -0.00027 -0.00027 2.02375 R5 2.61907 0.00052 0.00000 -0.00096 -0.00051 2.61857 R6 2.01960 0.00023 0.00000 0.00011 0.00011 2.01971 R7 2.57769 0.00193 0.00000 0.00071 0.00103 2.57873 R8 4.03480 -0.00078 0.00000 -0.00352 -0.00400 4.03080 R9 2.01929 -0.00004 0.00000 0.00029 0.00029 2.01958 R10 2.57747 -0.00014 0.00000 0.00121 0.00204 2.57951 R11 4.08960 -0.00062 0.00000 -0.00338 -0.00397 4.08563 R12 2.74734 -0.00099 0.00000 -0.00214 -0.00148 2.74586 R13 2.74084 0.00025 0.00000 0.00198 0.00288 2.74371 R14 2.62769 0.00120 0.00000 0.00415 0.00425 2.63194 R15 2.27478 -0.01300 0.00000 -0.00660 -0.00725 2.26753 R16 2.79744 -0.00073 0.00000 -0.00315 -0.00357 2.79387 R17 5.46816 -0.00114 0.00000 0.08082 0.08090 5.54906 R18 2.62286 0.00221 0.00000 -0.00401 -0.00391 2.61894 R19 2.26501 -0.00591 0.00000 -0.00099 0.00015 2.26516 R20 2.79551 0.00055 0.00000 0.00366 0.00391 2.79941 R21 5.58264 -0.00097 0.00000 -0.03625 -0.03706 5.54558 R22 4.46102 0.00054 0.00000 -0.06599 -0.06484 4.39618 R23 4.38886 0.00135 0.00000 0.08345 0.08419 4.47304 R24 2.01614 -0.00014 0.00000 -0.00025 -0.00025 2.01589 R25 2.63033 0.00040 0.00000 0.00012 -0.00068 2.62965 R26 6.72378 -0.00162 0.00000 0.15556 0.15500 6.87879 R27 2.01641 0.00001 0.00000 0.00035 0.00035 2.01676 R28 6.82730 -0.00018 0.00000 -0.11117 -0.11248 6.71481 R29 2.03309 -0.00005 0.00000 -0.00122 -0.00064 2.03245 R30 2.04550 0.00001 0.00000 -0.00028 -0.00028 2.04523 R31 2.03492 0.00003 0.00000 0.00008 0.00008 2.03499 R32 2.04613 -0.00052 0.00000 -0.00030 -0.00030 2.04583 R33 2.03098 -0.00015 0.00000 0.00052 0.00132 2.03230 R34 2.03491 -0.00014 0.00000 -0.00007 -0.00007 2.03484 A1 2.06717 0.00009 0.00000 0.00047 0.00033 2.06750 A2 2.08520 -0.00015 0.00000 0.00025 0.00020 2.08540 A3 2.11870 0.00007 0.00000 -0.00057 -0.00044 2.11826 A4 2.07084 -0.00048 0.00000 -0.00200 -0.00223 2.06862 A5 2.11730 0.00024 0.00000 0.00190 0.00227 2.11957 A6 2.08361 0.00025 0.00000 0.00027 0.00009 2.08370 A7 2.09540 -0.00031 0.00000 0.00089 0.00076 2.09616 A8 2.18846 -0.00025 0.00000 0.00132 0.00154 2.19000 A9 1.72885 0.00007 0.00000 -0.00491 -0.00561 1.72325 A10 1.90440 0.00052 0.00000 -0.00122 -0.00098 1.90342 A11 1.51901 0.00013 0.00000 0.00102 0.00122 1.52023 A12 1.85027 -0.00007 0.00000 0.00222 0.00207 1.85233 A13 2.09718 -0.00030 0.00000 -0.00031 -0.00041 2.09677 A14 2.18942 0.00017 0.00000 -0.00166 -0.00177 2.18765 A15 1.72206 -0.00038 0.00000 0.00953 0.00858 1.73064 A16 1.90964 0.00009 0.00000 0.00304 0.00327 1.91291 A17 1.50439 0.00038 0.00000 -0.00209 -0.00179 1.50260 A18 1.85355 0.00011 0.00000 -0.01055 -0.00982 1.84373 A19 2.11788 0.00031 0.00000 0.00604 0.00426 2.12214 A20 2.12170 0.00018 0.00000 0.00032 0.00041 2.12212 A21 2.12119 0.00097 0.00000 -0.00007 -0.00020 2.12099 A22 1.85283 0.00079 0.00000 -0.00051 -0.00012 1.85270 A23 2.13336 -0.00053 0.00000 -0.05351 -0.05331 2.08005 A24 2.30908 -0.00176 0.00000 0.00059 0.00032 2.30940 A25 2.12503 0.00041 0.00000 -0.00026 0.00027 2.12530 A26 1.85813 -0.00026 0.00000 0.00207 0.00195 1.86008 A27 2.14602 -0.00004 0.00000 0.06652 0.06622 2.21224 A28 2.29992 -0.00015 0.00000 -0.00177 -0.00219 2.29773 A29 1.93915 -0.00095 0.00000 -0.00068 -0.00112 1.93803 A30 1.69021 0.00019 0.00000 -0.01987 -0.02063 1.66959 A31 1.56025 -0.00006 0.00000 0.01445 0.01472 1.57497 A32 1.89981 0.00022 0.00000 0.00604 0.00602 1.90583 A33 0.86623 0.00001 0.00000 -0.00961 -0.00957 0.85666 A34 2.08780 -0.00032 0.00000 -0.00160 -0.00131 2.08648 A35 1.88267 0.00000 0.00000 0.00190 0.00177 1.88444 A36 2.20756 0.00013 0.00000 -0.00218 -0.00214 2.20542 A37 1.64329 -0.00008 0.00000 0.03345 0.03318 1.67647 A38 2.37801 0.00006 0.00000 -0.02666 -0.02648 2.35153 A39 1.69246 0.00003 0.00000 0.02127 0.02048 1.71294 A40 1.91921 -0.00012 0.00000 -0.00523 -0.00551 1.91370 A41 1.57051 0.00012 0.00000 -0.01255 -0.01199 1.55852 A42 0.86865 0.00021 0.00000 0.01584 0.01606 0.88471 A43 1.87638 0.00040 0.00000 -0.00222 -0.00204 1.87435 A44 2.08002 -0.00030 0.00000 0.00134 0.00121 2.08123 A45 2.20486 -0.00014 0.00000 0.00082 0.00093 2.20579 A46 2.40350 0.00009 0.00000 0.03910 0.03906 2.44255 A47 1.63164 0.00008 0.00000 -0.04186 -0.04191 1.58973 A48 1.94181 -0.00059 0.00000 -0.00749 -0.00784 1.93397 A49 1.92233 0.00048 0.00000 0.00211 0.00250 1.92483 A50 1.83205 -0.00001 0.00000 -0.00049 -0.00064 1.83141 A51 1.93516 -0.00005 0.00000 0.00334 0.00300 1.93815 A52 1.91414 0.00030 0.00000 0.00241 0.00291 1.91706 A53 1.91566 -0.00012 0.00000 -0.00003 -0.00007 1.91559 A54 2.00797 0.00062 0.00000 0.04085 0.04054 2.04852 A55 0.73639 -0.00107 0.00000 0.01737 0.01806 0.75444 A56 2.24001 -0.00032 0.00000 0.07230 0.07176 2.31177 A57 1.60001 0.00055 0.00000 0.02834 0.02868 1.62869 A58 1.92757 -0.00001 0.00000 0.00037 -0.00038 1.92719 A59 1.92825 -0.00023 0.00000 0.00694 0.00710 1.93535 A60 1.83368 -0.00027 0.00000 -0.00232 -0.00166 1.83202 A61 1.93885 0.00002 0.00000 -0.00398 -0.00353 1.93531 A62 1.91518 0.00024 0.00000 -0.00046 -0.00045 1.91473 A63 1.91756 0.00024 0.00000 -0.00044 -0.00098 1.91657 A64 2.05692 0.00023 0.00000 -0.05555 -0.05632 2.00060 A65 0.75689 -0.00292 0.00000 -0.02696 -0.02668 0.73021 A66 2.26413 -0.00191 0.00000 -0.06635 -0.06658 2.19756 A67 1.64445 0.00026 0.00000 -0.04068 -0.04152 1.60293 D1 -0.00224 0.00000 0.00000 0.00667 0.00657 0.00433 D2 2.97643 0.00012 0.00000 0.00794 0.00752 2.98395 D3 -2.97630 0.00002 0.00000 0.00563 0.00596 -2.97034 D4 0.00237 0.00014 0.00000 0.00690 0.00692 0.00928 D5 2.77033 -0.00014 0.00000 0.00411 0.00431 2.77464 D6 0.13376 -0.00017 0.00000 0.00197 0.00127 0.13503 D7 -1.91037 0.00000 0.00000 0.00259 0.00259 -1.90779 D8 -0.54049 -0.00013 0.00000 0.00517 0.00493 -0.53556 D9 3.10613 -0.00017 0.00000 0.00304 0.00189 3.10802 D10 1.06199 0.00001 0.00000 0.00366 0.00321 1.06520 D11 0.52351 0.00023 0.00000 0.01183 0.01211 0.53562 D12 -3.10131 0.00015 0.00000 0.01542 0.01585 -3.08546 D13 -1.05823 0.00006 0.00000 0.00877 0.00927 -1.04895 D14 -2.78218 0.00028 0.00000 0.01290 0.01286 -2.76931 D15 -0.12381 0.00020 0.00000 0.01649 0.01660 -0.10720 D16 1.91928 0.00011 0.00000 0.00984 0.01002 1.92930 D17 -0.14894 0.00005 0.00000 -0.04242 -0.04190 -0.19084 D18 -2.83137 0.00020 0.00000 -0.04480 -0.04500 -2.87637 D19 1.83854 -0.00008 0.00000 -0.04635 -0.04678 1.79175 D20 1.03876 0.00032 0.00000 -0.04249 -0.04228 0.99649 D21 -0.90769 -0.00010 0.00000 -0.04794 -0.04748 -0.95516 D22 3.12291 0.00003 0.00000 -0.04144 -0.04145 3.08145 D23 1.47213 0.00005 0.00000 0.00389 0.00399 1.47612 D24 3.13271 0.00003 0.00000 -0.04159 -0.04149 3.09121 D25 1.18626 -0.00039 0.00000 -0.04704 -0.04669 1.13956 D26 -1.06633 -0.00026 0.00000 -0.04054 -0.04067 -1.10701 D27 -2.71711 -0.00024 0.00000 0.00479 0.00477 -2.71234 D28 -1.24735 0.00061 0.00000 -0.04248 -0.04208 -1.28942 D29 3.08939 0.00019 0.00000 -0.04793 -0.04728 3.04211 D30 0.83680 0.00032 0.00000 -0.04143 -0.04126 0.79554 D31 -0.81398 0.00034 0.00000 0.00391 0.00419 -0.80979 D32 0.19670 -0.00005 0.00000 -0.07023 -0.06979 0.12690 D33 2.89827 -0.00021 0.00000 -0.06760 -0.06709 2.83118 D34 -1.78499 0.00027 0.00000 -0.07280 -0.07165 -1.85665 D35 -1.03355 -0.00047 0.00000 -0.04716 -0.04695 -1.08050 D36 -3.12400 -0.00015 0.00000 -0.04633 -0.04624 3.11294 D37 0.91359 -0.00033 0.00000 -0.05172 -0.05203 0.86157 D38 -1.44898 -0.00021 0.00000 -0.01372 -0.01408 -1.46306 D39 -3.12702 -0.00021 0.00000 -0.04666 -0.04639 3.10978 D40 1.06572 0.00010 0.00000 -0.04583 -0.04568 1.02003 D41 -1.17987 -0.00007 0.00000 -0.05122 -0.05147 -1.23134 D42 2.74074 0.00005 0.00000 -0.01322 -0.01352 2.72722 D43 1.25163 -0.00042 0.00000 -0.04890 -0.04902 1.20261 D44 -0.83882 -0.00010 0.00000 -0.04808 -0.04831 -0.88713 D45 -3.08441 -0.00028 0.00000 -0.05347 -0.05409 -3.13850 D46 0.83620 -0.00016 0.00000 -0.01546 -0.01615 0.82006 D47 -1.24799 -0.00030 0.00000 0.09796 0.09893 -1.14906 D48 0.90408 -0.00044 0.00000 0.09795 0.09909 1.00317 D49 2.97121 -0.00042 0.00000 0.09963 0.10059 3.07181 D50 -1.01274 0.00017 0.00000 0.02330 0.02431 -0.98843 D51 1.14037 0.00004 0.00000 0.02385 0.02445 1.16482 D52 -3.08182 0.00013 0.00000 0.02459 0.02525 -3.05657 D53 -2.99233 -0.00004 0.00000 0.00363 0.00300 -2.98934 D54 0.16186 0.00019 0.00000 0.00315 0.00282 0.16469 D55 2.23758 0.00044 0.00000 0.01797 0.01810 2.25568 D56 1.87227 0.00005 0.00000 -0.01352 -0.01361 1.85867 D57 -2.78408 0.00003 0.00000 -0.00845 -0.00860 -2.79268 D58 -0.08897 -0.00027 0.00000 -0.01266 -0.01242 -0.10139 D59 -1.25480 0.00028 0.00000 -0.01407 -0.01380 -1.26860 D60 0.37203 0.00026 0.00000 -0.00900 -0.00879 0.36324 D61 3.06715 -0.00004 0.00000 -0.01321 -0.01262 3.05453 D62 -2.21713 -0.00131 0.00000 0.00305 0.00426 -2.21286 D63 2.98665 0.00006 0.00000 0.00456 0.00526 2.99190 D64 -0.16875 -0.00002 0.00000 0.00695 0.00724 -0.16150 D65 -2.25788 0.00001 0.00000 0.00798 0.00796 -2.24992 D66 -1.87475 0.00001 0.00000 -0.01698 -0.01649 -1.89124 D67 0.10672 0.00000 0.00000 -0.01480 -0.01484 0.09189 D68 2.76966 -0.00010 0.00000 -0.01476 -0.01447 2.75519 D69 1.25111 -0.00008 0.00000 -0.01423 -0.01420 1.23691 D70 -3.05061 -0.00009 0.00000 -0.01205 -0.01254 -3.06315 D71 -0.38767 -0.00020 0.00000 -0.01201 -0.01217 -0.39985 D72 2.15030 0.00036 0.00000 -0.04758 -0.04796 2.10234 D73 -0.00269 -0.00002 0.00000 0.05725 0.05711 0.05441 D74 -1.82615 -0.00019 0.00000 0.03614 0.03694 -1.78921 D75 1.83809 -0.00003 0.00000 0.03601 0.03654 1.87463 D76 -0.90237 -0.00017 0.00000 0.05467 0.05560 -0.84676 D77 1.81288 0.00029 0.00000 0.03803 0.03693 1.84981 D78 -0.01058 0.00012 0.00000 0.01691 0.01677 0.00619 D79 -2.62953 0.00028 0.00000 0.01679 0.01637 -2.61316 D80 0.91321 0.00014 0.00000 0.03545 0.03543 0.94864 D81 -1.81445 -0.00019 0.00000 0.03375 0.03316 -1.78129 D82 2.64528 -0.00036 0.00000 0.01263 0.01299 2.65828 D83 0.02633 -0.00021 0.00000 0.01251 0.01259 0.03893 D84 -2.71412 -0.00034 0.00000 0.03117 0.03166 -2.68246 D85 0.88258 0.00022 0.00000 0.06029 0.05938 0.94196 D86 -0.94088 0.00005 0.00000 0.03917 0.03921 -0.90166 D87 2.72336 0.00020 0.00000 0.03905 0.03881 2.76217 D88 -0.01709 0.00007 0.00000 0.05770 0.05788 0.04078 D89 3.04308 -0.00023 0.00000 0.05258 0.05212 3.09520 D90 -0.64346 -0.00018 0.00000 0.03021 0.03071 -0.61275 D91 -1.74500 -0.00024 0.00000 0.04163 0.04132 -1.70368 D92 0.85165 -0.00019 0.00000 0.01926 0.01991 0.87156 D93 1.75064 -0.00060 0.00000 0.02254 0.02251 1.77314 D94 -1.93590 -0.00054 0.00000 0.00017 0.00110 -1.93480 D95 -3.01914 0.00041 0.00000 0.07352 0.07277 -2.94637 D96 0.59182 0.00029 0.00000 -0.00906 -0.00833 0.58349 D97 -1.71702 0.00036 0.00000 0.03920 0.03813 -1.67890 D98 1.89394 0.00024 0.00000 -0.04338 -0.04297 1.85096 D99 1.74519 0.00029 0.00000 0.05276 0.05221 1.79740 D100 -0.92704 0.00017 0.00000 -0.02982 -0.02889 -0.95593 D101 0.01715 -0.00019 0.00000 0.01845 0.01816 0.03531 D102 -0.36381 0.00075 0.00000 0.03026 0.03189 -0.33192 D103 0.03392 0.00005 0.00000 -0.00607 -0.00675 0.02717 D104 -2.12861 -0.00035 0.00000 0.01866 0.01837 -2.11024 D105 -2.50958 0.00059 0.00000 0.03047 0.03211 -2.47747 D106 -2.11185 -0.00011 0.00000 -0.00585 -0.00653 -2.11838 D107 2.03623 -0.00037 0.00000 0.01492 0.01455 2.05077 D108 1.65526 0.00057 0.00000 0.02674 0.02828 1.68354 D109 2.05299 -0.00013 0.00000 -0.00959 -0.01036 2.04264 D110 0.08292 0.00054 0.00000 -0.05340 -0.05295 0.02997 D111 0.51377 -0.00221 0.00000 -0.07579 -0.07415 0.43962 D112 0.03262 0.00028 0.00000 -0.05137 -0.05070 -0.01808 D113 2.22844 0.00038 0.00000 -0.05082 -0.05092 2.17752 D114 2.65929 -0.00237 0.00000 -0.07321 -0.07212 2.58717 D115 2.17814 0.00012 0.00000 -0.04879 -0.04867 2.12947 D116 -1.93229 0.00086 0.00000 -0.05433 -0.05447 -1.98676 D117 -1.50144 -0.00189 0.00000 -0.07672 -0.07567 -1.57710 D118 -1.98259 0.00060 0.00000 -0.05230 -0.05222 -2.03481 Item Value Threshold Converged? Maximum Force 0.013004 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.176502 0.001800 NO RMS Displacement 0.032532 0.001200 NO Predicted change in Energy=-4.328426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696886 -0.696261 0.237434 2 1 0 -1.219302 -1.534146 -0.176911 3 6 0 0.679634 -0.710728 0.226510 4 1 0 1.178783 -1.557103 -0.199372 5 6 0 -1.404621 0.445582 0.586144 6 1 0 -0.991785 1.139004 1.286884 7 6 0 1.417057 0.409982 0.573421 8 1 0 1.031771 1.106018 1.287034 9 8 0 2.778183 0.503823 0.530974 10 8 0 -2.764019 0.564611 0.589637 11 6 0 1.181003 0.997988 -2.089136 12 6 0 -1.108340 0.930636 -2.118747 13 8 0 0.055528 0.418916 -2.670318 14 8 0 -2.187132 0.681077 -2.577809 15 8 0 2.281513 0.808870 -2.528378 16 6 0 0.691176 1.779618 -0.933738 17 1 0 1.299825 2.555963 -0.527762 18 6 0 -0.699849 1.745591 -0.951062 19 1 0 -1.356224 2.506037 -0.590704 20 6 0 -3.617705 -0.448640 -0.004152 21 1 0 -3.362210 -0.606130 -1.036953 22 1 0 -3.551527 -1.371296 0.557696 23 1 0 -4.614934 -0.048803 0.068773 24 6 0 3.596238 -0.550228 -0.044450 25 1 0 3.520609 -1.453106 0.548111 26 1 0 3.317261 -0.737618 -1.066038 27 1 0 4.604062 -0.173152 -0.004638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070818 0.000000 3 C 1.376640 2.108726 0.000000 4 H 2.109498 2.398300 1.070922 0.000000 5 C 1.387910 2.129770 2.410500 3.361808 0.000000 6 H 2.134599 3.056173 2.709160 3.766870 1.068787 7 C 2.409443 3.360508 1.385687 2.126829 2.821931 8 H 2.708897 3.765757 2.132903 3.053395 2.619814 9 O 3.688153 4.542500 2.443714 2.709040 4.183573 10 O 2.446811 2.716344 3.690135 4.546414 1.364603 11 C 3.436550 3.978664 2.921181 3.178002 3.761347 12 C 2.892694 3.139775 3.375079 3.886358 2.763964 13 O 3.203868 3.414194 3.171312 3.357369 3.568935 14 O 3.470373 3.407084 4.244959 4.689967 3.267780 15 O 4.334281 4.824399 3.530524 3.498301 4.839402 16 C 3.070561 3.899199 2.747387 3.451197 2.912398 17 H 3.892216 4.816440 3.409521 4.127929 3.606733 18 C 2.715727 3.409665 3.053384 3.873252 2.133010 19 H 3.372722 4.063625 3.893602 4.805050 2.373350 20 C 2.941235 2.638277 4.311499 4.926773 2.458825 21 H 2.955696 2.488563 4.236011 4.714500 2.751853 22 H 2.950799 2.450601 4.295202 4.794112 2.812660 23 H 3.974764 3.714421 5.338116 5.992831 3.289103 24 C 4.304846 4.916814 2.933557 2.623335 5.137886 25 H 4.296114 4.795725 2.953927 2.460426 5.278669 26 H 4.220679 4.690993 2.937427 2.448623 5.140607 27 H 5.332194 5.982771 3.967814 3.699430 6.069278 6 7 8 9 10 6 H 0.000000 7 C 2.615917 0.000000 8 H 2.023825 1.068716 0.000000 9 O 3.897116 1.365017 1.996051 0.000000 10 O 1.989194 4.183965 3.897114 5.542845 0.000000 11 C 4.017263 2.736911 3.381192 3.108080 4.788197 12 C 3.413989 3.727798 4.026186 4.723161 3.195400 13 O 4.156301 3.517908 4.133496 4.203371 4.312583 14 O 4.071168 4.795197 5.047665 5.860913 3.221657 15 O 5.037826 3.244619 4.025856 3.114381 5.936250 16 C 2.859005 2.162021 2.345542 2.851076 3.966772 17 H 3.248413 2.414867 2.338306 2.741851 4.661425 18 C 2.337001 2.930732 2.901143 3.979337 2.833595 19 H 2.350942 3.666022 3.344917 4.728673 2.672868 20 C 3.329090 5.140004 5.069689 6.488523 1.451911 21 H 3.750283 5.144626 5.257322 6.433881 2.091474 22 H 3.658634 5.278259 5.260764 6.601668 2.090198 23 H 4.002735 6.070425 5.890929 7.428136 2.018282 24 C 5.067140 2.460203 3.330539 1.453049 6.488281 25 H 5.256094 2.810101 3.645467 2.093098 6.600716 26 H 5.256029 2.759636 3.762898 2.093377 6.435761 27 H 5.890950 3.291079 4.008236 2.019656 7.428733 11 12 13 14 15 11 C 0.000000 12 C 2.290525 0.000000 13 O 1.392764 1.385885 0.000000 14 O 3.418123 1.198670 2.259825 0.000000 15 O 1.199925 3.416684 2.264336 4.470745 0.000000 16 C 1.478452 2.315875 2.295924 3.492051 2.452427 17 H 2.208913 3.312428 3.271971 4.458336 2.831698 18 C 2.322009 1.481386 2.299239 2.447755 3.500556 19 H 3.310141 2.208676 3.267096 2.823026 4.457363 20 C 5.428396 3.559610 4.621010 3.153809 6.538640 21 H 4.931639 2.934597 3.924224 2.326359 6.006512 22 H 5.917437 4.293180 5.160986 3.988133 6.949916 23 H 6.272577 4.247439 5.434574 3.664880 7.419014 24 C 3.522935 5.350581 4.513430 6.432836 3.121786 25 H 4.293796 5.849916 5.086210 6.848680 4.014558 26 H 2.936436 4.845330 3.814471 5.881878 2.367032 27 H 4.175408 6.190262 5.305239 7.312403 3.567614 16 17 18 19 20 16 C 0.000000 17 H 1.066762 0.000000 18 C 1.391549 2.198768 0.000000 19 H 2.199365 2.657264 1.067223 0.000000 20 C 4.939203 5.786528 3.771627 3.766757 0.000000 21 H 4.704507 5.656207 3.553327 3.729437 1.075527 22 H 5.491190 6.335392 4.485911 4.601292 1.082287 23 H 5.701137 6.490380 4.425811 4.193007 1.076872 24 C 3.828629 3.893010 4.954704 5.845171 7.214770 25 H 4.544455 4.707655 5.503766 6.383981 7.229763 26 H 3.640097 3.899676 4.724058 5.708652 7.021743 27 H 4.470706 4.317373 5.719158 6.560986 8.226381 21 22 23 24 25 21 H 0.000000 22 H 1.778827 0.000000 23 H 1.761408 1.766031 0.000000 24 C 7.029096 7.219922 8.227246 0.000000 25 H 7.113578 7.072616 8.269757 1.082606 0.000000 26 H 6.680829 7.086488 8.042511 1.075446 1.777287 27 H 8.044541 8.262288 9.220127 1.076792 1.765696 26 27 26 H 0.000000 27 H 1.760979 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.719238 1.268317 -0.730125 2 1 0 1.234244 1.157805 -1.662437 3 6 0 -0.657337 1.278890 -0.738324 4 1 0 -1.163976 1.172233 -1.675775 5 6 0 1.434110 1.199458 0.457524 6 1 0 1.032103 1.627144 1.350709 7 6 0 -1.387566 1.232243 0.438417 8 1 0 -0.991347 1.661913 1.333150 9 8 0 -2.748914 1.176142 0.521235 10 8 0 2.793705 1.146515 0.561631 11 6 0 -1.185144 -1.474049 0.083895 12 6 0 1.103452 -1.505450 -0.004681 13 8 0 -0.068729 -1.836476 -0.665809 14 8 0 2.175548 -1.864641 -0.402680 15 8 0 -2.291757 -1.809966 -0.236086 16 6 0 -0.678396 -0.659325 1.208729 17 1 0 -1.279878 -0.534743 2.080899 18 6 0 0.712200 -0.680123 1.161621 19 1 0 1.374994 -0.607654 1.994939 20 6 0 3.637193 0.923123 -0.598829 21 1 0 3.367799 0.008576 -1.096613 22 1 0 3.576281 1.766131 -1.274827 23 1 0 4.636209 0.844099 -0.204651 24 6 0 -3.576871 1.003236 -0.660264 25 1 0 -3.495540 1.866751 -1.308155 26 1 0 -3.311763 0.103225 -1.185890 27 1 0 -4.583217 0.924013 -0.285469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0371408 0.4936931 0.3882335 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1072.4261456696 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630567820 A.U. after 13 cycles Convg = 0.5018D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472198 0.000076521 0.000148672 2 1 -0.000211254 -0.000016853 0.000080025 3 6 -0.000270572 -0.000256856 -0.000131552 4 1 -0.000222633 -0.000037896 0.000037756 5 6 0.000908469 0.001503918 -0.001083930 6 1 0.000591921 -0.000542842 0.000456781 7 6 0.000691712 0.002203385 -0.001223122 8 1 0.000166076 -0.000408959 0.000378830 9 8 0.000714586 -0.001356862 0.000335406 10 8 -0.001591673 -0.000357493 -0.000505378 11 6 0.008400391 -0.000082358 -0.002756291 12 6 -0.007909536 0.000128127 -0.001714424 13 8 0.000993071 -0.001916734 -0.001613724 14 8 0.005659374 0.001069735 0.002262315 15 8 -0.009081935 0.001789779 0.004177422 16 6 0.002395176 -0.002344696 0.001112880 17 1 0.000071542 0.000023461 -0.000444010 18 6 -0.001002375 -0.001418050 0.000793361 19 1 0.000159563 0.000235824 -0.000350861 20 6 0.000312407 0.000188652 0.000070751 21 1 -0.000163425 0.000186616 -0.000067049 22 1 0.000072158 -0.000020741 -0.000054672 23 1 -0.000052619 -0.000123386 0.000107466 24 6 -0.000822232 0.000697419 0.000283185 25 1 -0.000450797 0.000397264 0.000165447 26 1 0.000353595 0.000195363 -0.000330127 27 1 -0.000183190 0.000187661 -0.000135157 ------------------------------------------------------------------- Cartesian Forces: Max 0.009081935 RMS 0.002016325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008401944 RMS 0.000792599 Search for a saddle point. Step number 95 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 44 45 47 48 50 60 61 63 64 74 75 76 77 78 79 80 84 85 86 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06361 0.00048 0.00096 0.00136 0.00215 Eigenvalues --- 0.00300 0.00649 0.00896 0.01031 0.01355 Eigenvalues --- 0.01527 0.01726 0.01970 0.02034 0.02107 Eigenvalues --- 0.02290 0.02774 0.02838 0.03287 0.03700 Eigenvalues --- 0.03836 0.04236 0.04303 0.04696 0.04762 Eigenvalues --- 0.04852 0.05130 0.05213 0.05510 0.05679 Eigenvalues --- 0.06021 0.06161 0.07343 0.08138 0.08499 Eigenvalues --- 0.09612 0.10960 0.11109 0.11707 0.12098 Eigenvalues --- 0.12287 0.12756 0.14551 0.14647 0.14974 Eigenvalues --- 0.15480 0.16559 0.16713 0.18215 0.18340 Eigenvalues --- 0.21149 0.27874 0.30085 0.31898 0.33270 Eigenvalues --- 0.34449 0.34952 0.36563 0.36755 0.39132 Eigenvalues --- 0.40042 0.40053 0.40188 0.40401 0.40580 Eigenvalues --- 0.40688 0.40786 0.40967 0.41187 0.41657 Eigenvalues --- 0.45422 0.50589 0.54681 0.72494 0.81162 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D33 D18 1 0.53847 0.52056 0.15147 0.14895 -0.14824 D14 D8 D11 D82 D79 1 -0.14651 0.14284 -0.14066 0.13369 -0.11848 RFO step: Lambda0=1.159675268D-04 Lambda=-4.22371175D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02112435 RMS(Int)= 0.00093852 Iteration 2 RMS(Cart)= 0.00073683 RMS(Int)= 0.00047168 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00047168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02355 0.00009 0.00000 0.00025 0.00025 2.02380 R2 2.60147 0.00006 0.00000 0.00474 0.00486 2.60633 R3 2.62277 -0.00006 0.00000 -0.00573 -0.00552 2.61725 R4 2.02375 -0.00009 0.00000 0.00001 0.00001 2.02376 R5 2.61857 0.00067 0.00000 -0.00275 -0.00284 2.61573 R6 2.01971 0.00018 0.00000 0.00001 0.00001 2.01972 R7 2.57873 0.00133 0.00000 0.00093 0.00101 2.57974 R8 4.03080 -0.00096 0.00000 0.03123 0.03128 4.06208 R9 2.01958 -0.00007 0.00000 -0.00023 -0.00023 2.01935 R10 2.57951 -0.00030 0.00000 -0.00185 -0.00187 2.57763 R11 4.08563 -0.00069 0.00000 0.00776 0.00814 4.09376 R12 2.74586 -0.00120 0.00000 -0.00499 -0.00421 2.74166 R13 2.74371 -0.00015 0.00000 -0.00140 -0.00136 2.74235 R14 2.63194 0.00136 0.00000 0.00112 0.00122 2.63316 R15 2.26753 -0.00840 0.00000 -0.01160 -0.00986 2.25767 R16 2.79387 -0.00056 0.00000 -0.00202 -0.00146 2.79241 R17 5.54906 -0.00086 0.00000 -0.01329 -0.01392 5.53514 R18 2.61894 0.00217 0.00000 0.01033 0.01061 2.62956 R19 2.26516 -0.00521 0.00000 -0.00736 -0.00733 2.25783 R20 2.79941 0.00034 0.00000 -0.00191 -0.00179 2.79763 R21 5.54558 -0.00093 0.00000 -0.00100 -0.00098 5.54460 R22 4.39618 0.00060 0.00000 0.00371 0.00387 4.40005 R23 4.47304 0.00082 0.00000 -0.05109 -0.05015 4.42289 R24 2.01589 -0.00011 0.00000 -0.00007 -0.00007 2.01581 R25 2.62965 0.00092 0.00000 -0.00333 -0.00368 2.62597 R26 6.87879 -0.00135 0.00000 -0.05931 -0.06104 6.81774 R27 2.01676 -0.00005 0.00000 -0.00039 -0.00039 2.01637 R28 6.71481 -0.00021 0.00000 0.04340 0.04325 6.75807 R29 2.03245 -0.00015 0.00000 0.00011 0.00020 2.03265 R30 2.04523 -0.00001 0.00000 0.00006 0.00006 2.04529 R31 2.03499 0.00001 0.00000 0.00009 0.00009 2.03508 R32 2.04583 -0.00021 0.00000 -0.00055 -0.00055 2.04528 R33 2.03230 -0.00005 0.00000 0.00058 0.00075 2.03305 R34 2.03484 -0.00011 0.00000 0.00007 0.00007 2.03491 A1 2.06750 0.00011 0.00000 -0.00152 -0.00164 2.06586 A2 2.08540 -0.00027 0.00000 -0.00077 -0.00089 2.08451 A3 2.11826 0.00016 0.00000 0.00243 0.00263 2.12089 A4 2.06862 -0.00029 0.00000 -0.00312 -0.00313 2.06549 A5 2.11957 0.00014 0.00000 0.00207 0.00197 2.12153 A6 2.08370 0.00016 0.00000 0.00090 0.00098 2.08468 A7 2.09616 -0.00037 0.00000 -0.00200 -0.00198 2.09418 A8 2.19000 -0.00009 0.00000 0.00226 0.00223 2.19223 A9 1.72325 -0.00013 0.00000 -0.00560 -0.00576 1.71748 A10 1.90342 0.00036 0.00000 0.00503 0.00503 1.90844 A11 1.52023 0.00031 0.00000 -0.00449 -0.00444 1.51579 A12 1.85233 0.00008 0.00000 -0.00152 -0.00152 1.85082 A13 2.09677 -0.00014 0.00000 0.00060 0.00052 2.09729 A14 2.18765 0.00006 0.00000 0.00358 0.00355 2.19120 A15 1.73064 -0.00045 0.00000 -0.01258 -0.01261 1.71803 A16 1.91291 -0.00003 0.00000 -0.00335 -0.00306 1.90985 A17 1.50260 0.00039 0.00000 0.00395 0.00399 1.50659 A18 1.84373 0.00036 0.00000 0.00777 0.00740 1.85113 A19 2.12214 0.00021 0.00000 -0.00068 -0.00045 2.12169 A20 2.12212 0.00006 0.00000 -0.00052 -0.00070 2.12141 A21 2.12099 0.00069 0.00000 0.00203 0.00256 2.12355 A22 1.85270 0.00048 0.00000 0.00397 0.00367 1.85638 A23 2.08005 -0.00030 0.00000 0.04734 0.04728 2.12733 A24 2.30940 -0.00117 0.00000 -0.00598 -0.00621 2.30319 A25 2.12530 0.00035 0.00000 -0.00110 -0.00112 2.12418 A26 1.86008 -0.00032 0.00000 -0.00291 -0.00282 1.85726 A27 2.21224 -0.00016 0.00000 -0.02540 -0.02550 2.18674 A28 2.29773 -0.00003 0.00000 0.00401 0.00394 2.30167 A29 1.93803 -0.00062 0.00000 -0.00469 -0.00467 1.93336 A30 1.66959 0.00008 0.00000 0.01518 0.01466 1.68424 A31 1.57497 -0.00012 0.00000 -0.01270 -0.01229 1.56268 A32 1.90583 0.00026 0.00000 0.00360 0.00346 1.90929 A33 0.85666 -0.00009 0.00000 0.01533 0.01513 0.87179 A34 2.08648 -0.00023 0.00000 -0.00189 -0.00221 2.08428 A35 1.88444 0.00004 0.00000 -0.00228 -0.00199 1.88245 A36 2.20542 0.00008 0.00000 0.00228 0.00235 2.20777 A37 1.67647 -0.00013 0.00000 -0.03902 -0.03917 1.63731 A38 2.35153 0.00010 0.00000 0.03877 0.03881 2.39033 A39 1.71294 -0.00001 0.00000 -0.01083 -0.01093 1.70201 A40 1.91370 -0.00008 0.00000 -0.00219 -0.00225 1.91145 A41 1.55852 0.00016 0.00000 0.00006 0.00016 1.55868 A42 0.88471 0.00010 0.00000 -0.00152 -0.00152 0.88319 A43 1.87435 0.00038 0.00000 0.00490 0.00479 1.87913 A44 2.08123 -0.00033 0.00000 0.00023 0.00029 2.08152 A45 2.20579 -0.00012 0.00000 0.00099 0.00099 2.20678 A46 2.44255 0.00002 0.00000 -0.01285 -0.01290 2.42965 A47 1.58973 0.00013 0.00000 0.01115 0.01119 1.60092 A48 1.93397 -0.00021 0.00000 0.00014 -0.00006 1.93391 A49 1.92483 0.00024 0.00000 0.00115 0.00118 1.92600 A50 1.83141 -0.00008 0.00000 0.00004 0.00015 1.83156 A51 1.93815 -0.00014 0.00000 -0.00089 -0.00084 1.93731 A52 1.91706 0.00024 0.00000 0.00079 0.00083 1.91789 A53 1.91559 -0.00005 0.00000 -0.00119 -0.00121 1.91438 A54 2.04852 0.00028 0.00000 -0.00848 -0.00864 2.03988 A55 0.75444 -0.00095 0.00000 -0.00841 -0.00839 0.74605 A56 2.31177 -0.00059 0.00000 -0.00877 -0.00886 2.30291 A57 1.62869 0.00023 0.00000 -0.00326 -0.00335 1.62534 A58 1.92719 -0.00004 0.00000 -0.00309 -0.00204 1.92515 A59 1.93535 -0.00007 0.00000 0.00203 0.00065 1.93600 A60 1.83202 -0.00028 0.00000 -0.00069 -0.00085 1.83117 A61 1.93531 0.00006 0.00000 0.00211 0.00189 1.93721 A62 1.91473 0.00016 0.00000 0.00065 0.00052 1.91525 A63 1.91657 0.00015 0.00000 -0.00118 -0.00033 1.91624 A64 2.00060 0.00013 0.00000 0.02532 0.02470 2.02530 A65 0.73021 -0.00183 0.00000 0.00449 0.00529 0.73550 A66 2.19756 -0.00120 0.00000 0.06304 0.06138 2.25894 A67 1.60293 0.00013 0.00000 0.01508 0.01593 1.61886 D1 0.00433 0.00003 0.00000 -0.00195 -0.00184 0.00249 D2 2.98395 0.00008 0.00000 -0.00299 -0.00309 2.98086 D3 -2.97034 0.00004 0.00000 -0.00277 -0.00243 -2.97277 D4 0.00928 0.00010 0.00000 -0.00382 -0.00369 0.00559 D5 2.77464 -0.00015 0.00000 0.01018 0.01023 2.78486 D6 0.13503 0.00001 0.00000 -0.00444 -0.00454 0.13049 D7 -1.90779 0.00007 0.00000 0.00132 0.00136 -1.90642 D8 -0.53556 -0.00013 0.00000 0.01095 0.01076 -0.52479 D9 3.10802 0.00003 0.00000 -0.00367 -0.00400 3.10401 D10 1.06520 0.00009 0.00000 0.00209 0.00190 1.06711 D11 0.53562 0.00018 0.00000 -0.01313 -0.01294 0.52268 D12 -3.08546 -0.00011 0.00000 -0.01184 -0.01110 -3.09655 D13 -1.04895 0.00001 0.00000 -0.01052 -0.01034 -1.05929 D14 -2.76931 0.00020 0.00000 -0.01454 -0.01458 -2.78389 D15 -0.10720 -0.00009 0.00000 -0.01326 -0.01274 -0.11994 D16 1.92930 0.00003 0.00000 -0.01193 -0.01198 1.91732 D17 -0.19084 0.00007 0.00000 0.01967 0.01966 -0.17118 D18 -2.87637 0.00037 0.00000 0.00803 0.00783 -2.86854 D19 1.79175 -0.00010 0.00000 0.01198 0.01174 1.80350 D20 0.99649 0.00039 0.00000 0.02381 0.02363 1.02011 D21 -0.95516 0.00000 0.00000 0.02385 0.02380 -0.93136 D22 3.08145 0.00008 0.00000 0.02333 0.02325 3.10471 D23 1.47612 0.00005 0.00000 0.00890 0.00884 1.48496 D24 3.09121 0.00006 0.00000 0.02095 0.02084 3.11205 D25 1.13956 -0.00033 0.00000 0.02099 0.02102 1.16058 D26 -1.10701 -0.00025 0.00000 0.02048 0.02047 -1.08654 D27 -2.71234 -0.00028 0.00000 0.00604 0.00605 -2.70629 D28 -1.28942 0.00053 0.00000 0.02483 0.02473 -1.26469 D29 3.04211 0.00013 0.00000 0.02487 0.02491 3.06702 D30 0.79554 0.00022 0.00000 0.02435 0.02436 0.81990 D31 -0.80979 0.00019 0.00000 0.00991 0.00994 -0.79984 D32 0.12690 0.00000 0.00000 0.02814 0.02786 0.15477 D33 2.83118 -0.00030 0.00000 0.03002 0.03016 2.86134 D34 -1.85665 0.00025 0.00000 0.03622 0.03635 -1.82030 D35 -1.08050 -0.00024 0.00000 0.02428 0.02390 -1.05660 D36 3.11294 0.00001 0.00000 0.02673 0.02676 3.13970 D37 0.86157 -0.00010 0.00000 0.02893 0.02873 0.89030 D38 -1.46306 -0.00005 0.00000 -0.01576 -0.01584 -1.47890 D39 3.10978 -0.00015 0.00000 0.02327 0.02298 3.13276 D40 1.02003 0.00009 0.00000 0.02572 0.02584 1.04587 D41 -1.23134 -0.00001 0.00000 0.02792 0.02780 -1.20353 D42 2.72722 0.00004 0.00000 -0.01677 -0.01677 2.71045 D43 1.20261 -0.00023 0.00000 0.02547 0.02484 1.22745 D44 -0.88713 0.00001 0.00000 0.02792 0.02770 -0.85943 D45 -3.13850 -0.00009 0.00000 0.03012 0.02966 -3.10884 D46 0.82006 -0.00004 0.00000 -0.01457 -0.01491 0.80515 D47 -1.14906 -0.00046 0.00000 0.02388 0.02307 -1.12600 D48 1.00317 -0.00046 0.00000 0.02582 0.02451 1.02768 D49 3.07181 -0.00048 0.00000 0.02506 0.02396 3.09576 D50 -0.98843 0.00025 0.00000 -0.04262 -0.04262 -1.03104 D51 1.16482 0.00010 0.00000 -0.04286 -0.04291 1.12191 D52 -3.05657 0.00012 0.00000 -0.04366 -0.04366 -3.10023 D53 -2.98934 -0.00004 0.00000 0.00645 0.00620 -2.98314 D54 0.16469 0.00021 0.00000 0.00485 0.00479 0.16948 D55 2.25568 0.00028 0.00000 0.01108 0.01068 2.26636 D56 1.85867 0.00011 0.00000 0.00731 0.00709 1.86576 D57 -2.79268 -0.00001 0.00000 0.00107 0.00095 -2.79173 D58 -0.10139 -0.00021 0.00000 -0.00196 -0.00193 -0.10333 D59 -1.26860 0.00038 0.00000 0.00537 0.00538 -1.26322 D60 0.36324 0.00025 0.00000 -0.00087 -0.00077 0.36248 D61 3.05453 0.00006 0.00000 -0.00390 -0.00365 3.05088 D62 -2.21286 -0.00072 0.00000 0.07893 0.07870 -2.13416 D63 2.99190 0.00004 0.00000 -0.00623 -0.00609 2.98582 D64 -0.16150 -0.00011 0.00000 -0.00557 -0.00556 -0.16706 D65 -2.24992 0.00006 0.00000 -0.01253 -0.01255 -2.26247 D66 -1.89124 0.00006 0.00000 0.01023 0.01040 -1.88084 D67 0.09189 0.00008 0.00000 0.00490 0.00491 0.09680 D68 2.75519 -0.00006 0.00000 0.01630 0.01639 2.77158 D69 1.23691 -0.00010 0.00000 0.01092 0.01095 1.24786 D70 -3.06315 -0.00009 0.00000 0.00559 0.00546 -3.05769 D71 -0.39985 -0.00023 0.00000 0.01699 0.01694 -0.38290 D72 2.10234 0.00022 0.00000 -0.01723 -0.01746 2.08488 D73 0.05441 -0.00004 0.00000 -0.03091 -0.03064 0.02377 D74 -1.78921 -0.00016 0.00000 -0.01984 -0.01937 -1.80858 D75 1.87463 0.00004 0.00000 -0.03215 -0.03179 1.84283 D76 -0.84676 -0.00009 0.00000 -0.03199 -0.03159 -0.87835 D77 1.84981 0.00017 0.00000 -0.01316 -0.01339 1.83642 D78 0.00619 0.00005 0.00000 -0.00209 -0.00212 0.00406 D79 -2.61316 0.00025 0.00000 -0.01440 -0.01454 -2.62770 D80 0.94864 0.00012 0.00000 -0.01424 -0.01434 0.93430 D81 -1.78129 -0.00014 0.00000 -0.01797 -0.01817 -1.79946 D82 2.65828 -0.00027 0.00000 -0.00690 -0.00690 2.65137 D83 0.03893 -0.00006 0.00000 -0.01921 -0.01932 0.01960 D84 -2.68246 -0.00019 0.00000 -0.01905 -0.01912 -2.70158 D85 0.94196 0.00005 0.00000 -0.01894 -0.01930 0.92265 D86 -0.90166 -0.00008 0.00000 -0.00786 -0.00803 -0.90970 D87 2.76217 0.00013 0.00000 -0.02018 -0.02045 2.74172 D88 0.04078 0.00000 0.00000 -0.02001 -0.02025 0.02054 D89 3.09520 -0.00013 0.00000 -0.06095 -0.06031 3.03489 D90 -0.61275 -0.00002 0.00000 0.04354 0.04255 -0.57020 D91 -1.70368 -0.00020 0.00000 -0.04082 -0.04049 -1.74417 D92 0.87156 -0.00008 0.00000 0.06367 0.06237 0.93393 D93 1.77314 -0.00037 0.00000 -0.04209 -0.04139 1.73176 D94 -1.93480 -0.00026 0.00000 0.06240 0.06147 -1.87333 D95 -2.94637 0.00024 0.00000 -0.02048 -0.02042 -2.96680 D96 0.58349 0.00021 0.00000 -0.02476 -0.02480 0.55869 D97 -1.67890 0.00020 0.00000 -0.01129 -0.01136 -1.69025 D98 1.85096 0.00017 0.00000 -0.01557 -0.01573 1.83523 D99 1.79740 0.00013 0.00000 -0.01134 -0.01136 1.78604 D100 -0.95593 0.00010 0.00000 -0.01562 -0.01573 -0.97166 D101 0.03531 -0.00018 0.00000 0.03095 0.03084 0.06615 D102 -0.33192 0.00067 0.00000 0.03511 0.03504 -0.29688 D103 0.02717 0.00007 0.00000 0.02481 0.02477 0.05194 D104 -2.11024 -0.00024 0.00000 0.03000 0.02997 -2.08028 D105 -2.47747 0.00061 0.00000 0.03416 0.03417 -2.44330 D106 -2.11838 0.00001 0.00000 0.02386 0.02390 -2.09448 D107 2.05077 -0.00025 0.00000 0.03155 0.03148 2.08225 D108 1.68354 0.00060 0.00000 0.03571 0.03568 1.71923 D109 2.04264 -0.00001 0.00000 0.02541 0.02541 2.06805 D110 0.02997 0.00028 0.00000 -0.06378 -0.06365 -0.03368 D111 0.43962 -0.00138 0.00000 -0.08248 -0.08500 0.35462 D112 -0.01808 0.00014 0.00000 -0.02648 -0.02614 -0.04422 D113 2.17752 0.00022 0.00000 -0.06483 -0.06447 2.11305 D114 2.58717 -0.00144 0.00000 -0.08352 -0.08582 2.50135 D115 2.12947 0.00008 0.00000 -0.02753 -0.02696 2.10251 D116 -1.98676 0.00056 0.00000 -0.06342 -0.06280 -2.04955 D117 -1.57710 -0.00110 0.00000 -0.08212 -0.08415 -1.66125 D118 -2.03481 0.00042 0.00000 -0.02613 -0.02528 -2.06009 Item Value Threshold Converged? Maximum Force 0.008402 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.107907 0.001800 NO RMS Displacement 0.021106 0.001200 NO Predicted change in Energy=-1.798815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696352 -0.692165 0.234920 2 1 0 -1.215353 -1.528172 -0.187769 3 6 0 0.682776 -0.706504 0.230091 4 1 0 1.180947 -1.552179 -0.198331 5 6 0 -1.407385 0.442902 0.587403 6 1 0 -0.994008 1.136085 1.288070 7 6 0 1.420036 0.410434 0.583457 8 1 0 1.028610 1.111030 1.289040 9 8 0 2.780749 0.502454 0.559883 10 8 0 -2.767242 0.562737 0.581308 11 6 0 1.164617 0.968445 -2.104415 12 6 0 -1.127264 0.948876 -2.116406 13 8 0 0.025198 0.405603 -2.675838 14 8 0 -2.210462 0.724242 -2.567794 15 8 0 2.255097 0.763402 -2.547293 16 6 0 0.701177 1.763336 -0.948166 17 1 0 1.329422 2.529881 -0.553686 18 6 0 -0.688386 1.755749 -0.955352 19 1 0 -1.328302 2.523671 -0.582084 20 6 0 -3.616619 -0.456118 -0.007291 21 1 0 -3.382689 -0.594029 -1.048082 22 1 0 -3.521994 -1.386200 0.538064 23 1 0 -4.618791 -0.075573 0.095630 24 6 0 3.602072 -0.536965 -0.031662 25 1 0 3.498111 -1.459720 0.524327 26 1 0 3.351904 -0.681140 -1.068033 27 1 0 4.612235 -0.173578 0.052464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070951 0.000000 3 C 1.379211 2.110128 0.000000 4 H 2.109877 2.396443 1.070928 0.000000 5 C 1.384988 2.126712 2.411966 3.361129 0.000000 6 H 2.130780 3.053745 2.706669 3.763852 1.068792 7 C 2.411700 3.361288 1.384185 2.126078 2.827610 8 H 2.708907 3.765863 2.131760 3.054204 2.621596 9 O 3.690928 4.544365 2.443733 2.712153 4.188648 10 O 2.446088 2.715095 3.692824 4.546306 1.365140 11 C 3.419549 3.945997 2.913339 3.160217 3.759957 12 C 2.899557 3.140568 3.394492 3.906677 2.764970 13 O 3.193468 3.386582 3.180191 3.362545 3.564046 14 O 3.486250 3.424636 4.271536 4.722086 3.267927 15 O 4.309342 4.781494 3.513784 3.468910 4.831440 16 C 3.063048 3.883982 2.736556 3.432939 2.923620 17 H 3.886803 4.803912 3.392144 4.100188 3.625972 18 C 2.721965 3.413359 3.057458 3.874258 2.149562 19 H 3.377641 4.072552 3.890770 4.801682 2.388211 20 C 2.939786 2.635897 4.313217 4.924883 2.458172 21 H 2.978612 2.511993 4.263142 4.739925 2.766200 22 H 2.925378 2.422310 4.270472 4.763138 2.796359 23 H 3.973049 3.711301 5.340671 5.991972 3.289952 24 C 4.309478 4.920817 2.935906 2.630643 5.141794 25 H 4.273923 4.767442 2.929167 2.428998 5.261924 26 H 4.252785 4.727807 2.968166 2.495625 5.162826 27 H 5.336976 5.987772 3.969409 3.706370 6.074705 6 7 8 9 10 6 H 0.000000 7 C 2.617376 0.000000 8 H 2.022774 1.068595 0.000000 9 O 3.896221 1.364025 1.992994 0.000000 10 O 1.993138 4.190047 3.900000 5.548360 0.000000 11 C 4.024515 2.757040 3.399171 3.150796 4.778830 12 C 3.412222 3.750722 4.033751 4.757561 3.180611 13 O 4.157517 3.545221 4.150267 4.251157 4.293181 14 O 4.064119 4.817610 5.051372 5.894382 3.202019 15 O 5.040395 3.259372 4.042594 3.162112 5.920498 16 C 2.875386 2.166326 2.353254 2.861583 3.976262 17 H 3.276135 2.406940 2.345051 2.730723 4.684070 18 C 2.347409 2.936536 2.898454 3.987680 2.847146 19 H 2.352578 3.657542 3.324409 4.719503 2.696162 20 C 3.330339 5.144685 5.070954 6.493602 1.451191 21 H 3.762538 5.170786 5.275312 6.463420 2.090883 22 H 3.648992 5.258671 5.244819 6.579671 2.090425 23 H 4.003633 6.077960 5.892825 7.436588 2.017810 24 C 5.066038 2.457075 3.329091 1.450823 6.492552 25 H 5.244105 2.796314 3.645816 2.089497 6.583937 26 H 5.266923 2.766056 3.763689 2.092181 6.458444 27 H 5.888285 3.288337 4.002712 2.017135 7.434952 11 12 13 14 15 11 C 0.000000 12 C 2.291996 0.000000 13 O 1.393410 1.391501 0.000000 14 O 3.415482 1.194793 2.260835 0.000000 15 O 1.194709 3.414737 2.262077 4.465777 0.000000 16 C 1.477681 2.317613 2.298964 3.490065 2.443715 17 H 2.206809 3.313152 3.273696 4.455080 2.819892 18 C 2.318149 1.480441 2.300471 2.445545 3.490433 19 H 3.309209 2.207836 3.271387 2.821204 4.449869 20 C 5.411795 3.552360 4.596360 3.150667 6.512748 21 H 4.922921 2.934078 3.906730 2.328407 5.989564 22 H 5.872936 4.270074 5.110998 3.977492 6.893113 23 H 6.275188 4.258328 5.429474 3.678801 7.412102 24 C 3.536064 5.377778 4.546882 6.465923 3.135873 25 H 4.272173 5.845417 5.077559 6.849723 3.990264 26 H 2.929068 4.880469 3.851366 5.929949 2.340491 27 H 4.224028 6.237447 5.368426 7.363493 3.632186 16 17 18 19 20 16 C 0.000000 17 H 1.066723 0.000000 18 C 1.389603 2.198219 0.000000 19 H 2.197933 2.657882 1.067017 0.000000 20 C 4.945158 5.803280 3.790214 3.800780 0.000000 21 H 4.716473 5.675141 3.576216 3.762674 1.075634 22 H 5.473905 6.329601 4.486811 4.621051 1.082321 23 H 5.724784 6.526196 4.461657 4.247668 1.076920 24 C 3.813995 3.852661 4.951543 5.829155 7.219184 25 H 4.514329 4.667145 5.482285 6.354983 7.204804 26 H 3.607795 3.829575 4.719647 5.693091 7.052384 27 H 4.477641 4.295693 5.730147 6.554982 8.233919 21 22 23 24 25 21 H 0.000000 22 H 1.778427 0.000000 23 H 1.762051 1.765348 0.000000 24 C 7.058558 7.197090 8.234784 0.000000 25 H 7.111068 7.020504 8.245225 1.082316 0.000000 26 H 6.735185 7.094162 8.077920 1.075842 1.778531 27 H 8.081261 8.238443 9.231647 1.076827 1.765811 26 27 26 H 0.000000 27 H 1.761127 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.702171 1.266507 -0.732700 2 1 0 1.213548 1.147258 -1.666086 3 6 0 -0.677024 1.271353 -0.737121 4 1 0 -1.182875 1.153327 -1.673642 5 6 0 1.422236 1.215149 0.449273 6 1 0 1.017188 1.643839 1.340608 7 6 0 -1.405308 1.231723 0.439315 8 1 0 -1.005508 1.659882 1.333035 9 8 0 -2.765538 1.183148 0.528644 10 8 0 2.782751 1.164664 0.549549 11 6 0 -1.161855 -1.488332 0.060765 12 6 0 1.129754 -1.500671 0.020514 13 8 0 -0.029242 -1.841442 -0.670051 14 8 0 2.208932 -1.854056 -0.350999 15 8 0 -2.256107 -1.833057 -0.272563 16 6 0 -0.686874 -0.667552 1.194015 17 1 0 -1.308083 -0.551195 2.053350 18 6 0 0.702552 -0.676391 1.173668 19 1 0 1.349345 -0.584689 2.017336 20 6 0 3.622408 0.949415 -0.614325 21 1 0 3.381662 0.016094 -1.091757 22 1 0 3.525150 1.775650 -1.306635 23 1 0 4.627493 0.915291 -0.229103 24 6 0 -3.596666 0.977576 -0.642618 25 1 0 -3.495239 1.810708 -1.325999 26 1 0 -3.353344 0.048913 -1.128225 27 1 0 -4.604059 0.938192 -0.264244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0333037 0.4935360 0.3872343 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8642228851 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630717998 A.U. after 13 cycles Convg = 0.9456D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061411 -0.000049059 -0.000036354 2 1 0.000001586 -0.000005895 -0.000005006 3 6 -0.000103830 0.000006909 0.000029415 4 1 -0.000005902 0.000011978 0.000021895 5 6 0.000278299 -0.000034302 0.000040991 6 1 -0.000051621 0.000042112 -0.000000033 7 6 -0.000168184 0.000035224 -0.000005180 8 1 -0.000083342 -0.000030182 -0.000001418 9 8 0.000002397 0.000155065 -0.000128252 10 8 -0.000132822 0.000002584 -0.000110283 11 6 0.000246893 -0.000004381 0.000000790 12 6 -0.000026516 -0.000017378 -0.000060133 13 8 -0.000036687 0.000046985 0.000039970 14 8 0.000084360 -0.000031319 -0.000005053 15 8 -0.000115348 -0.000116115 -0.000060792 16 6 -0.000245948 -0.000122204 0.000152466 17 1 -0.000021518 0.000105459 -0.000147742 18 6 0.000240052 0.000147604 0.000152948 19 1 0.000019537 -0.000006520 0.000051223 20 6 -0.000017918 -0.000154741 -0.000025846 21 1 -0.000034955 0.000140178 0.000056783 22 1 0.000012684 -0.000017960 0.000019228 23 1 0.000003975 -0.000002175 -0.000004497 24 6 0.000186417 -0.000184296 -0.000163188 25 1 -0.000000910 -0.000024837 -0.000013024 26 1 0.000007707 0.000148494 0.000209375 27 1 0.000023004 -0.000041229 -0.000008284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278299 RMS 0.000097751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198273 RMS 0.000041131 Search for a saddle point. Step number 96 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 44 45 46 47 50 51 53 54 59 60 61 62 63 64 68 74 75 76 77 78 79 80 83 84 85 86 93 94 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06320 0.00033 0.00092 0.00137 0.00236 Eigenvalues --- 0.00261 0.00644 0.00885 0.01019 0.01350 Eigenvalues --- 0.01528 0.01721 0.01956 0.02031 0.02103 Eigenvalues --- 0.02272 0.02771 0.02834 0.03284 0.03696 Eigenvalues --- 0.03824 0.04236 0.04300 0.04685 0.04761 Eigenvalues --- 0.04843 0.05120 0.05210 0.05527 0.05667 Eigenvalues --- 0.06021 0.06166 0.07358 0.08107 0.08488 Eigenvalues --- 0.09613 0.10972 0.11112 0.11701 0.12066 Eigenvalues --- 0.12294 0.12748 0.14570 0.14634 0.14966 Eigenvalues --- 0.15489 0.16553 0.16703 0.18163 0.18341 Eigenvalues --- 0.21159 0.27898 0.30097 0.31949 0.33300 Eigenvalues --- 0.34535 0.35021 0.36598 0.36811 0.39129 Eigenvalues --- 0.40042 0.40053 0.40188 0.40403 0.40580 Eigenvalues --- 0.40689 0.40786 0.40968 0.41189 0.41654 Eigenvalues --- 0.45429 0.50566 0.54683 0.72689 0.81105 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D18 D14 1 0.54264 0.51694 0.15147 -0.15001 -0.14582 D8 D33 D11 D82 D79 1 0.14339 0.14314 -0.14027 0.13259 -0.11980 RFO step: Lambda0=4.125934374D-08 Lambda=-1.40091935D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00707071 RMS(Int)= 0.00005939 Iteration 2 RMS(Cart)= 0.00006382 RMS(Int)= 0.00002755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02380 0.00001 0.00000 -0.00005 -0.00005 2.02375 R2 2.60633 -0.00008 0.00000 -0.00006 -0.00004 2.60629 R3 2.61725 -0.00005 0.00000 -0.00062 -0.00060 2.61664 R4 2.02376 -0.00002 0.00000 -0.00005 -0.00005 2.02371 R5 2.61573 0.00002 0.00000 0.00038 0.00038 2.61612 R6 2.01972 0.00001 0.00000 -0.00015 -0.00015 2.01957 R7 2.57974 0.00010 0.00000 -0.00033 -0.00030 2.57944 R8 4.06208 0.00000 0.00000 0.01057 0.01057 4.07265 R9 2.01935 0.00001 0.00000 0.00011 0.00011 2.01946 R10 2.57763 0.00016 0.00000 0.00127 0.00129 2.57892 R11 4.09376 -0.00011 0.00000 -0.01046 -0.01046 4.08330 R12 2.74166 0.00020 0.00000 0.00094 0.00097 2.74263 R13 2.74235 -0.00001 0.00000 0.00029 0.00030 2.74266 R14 2.63316 -0.00002 0.00000 -0.00113 -0.00113 2.63203 R15 2.25767 -0.00005 0.00000 0.00005 0.00015 2.25782 R16 2.79241 0.00006 0.00000 0.00212 0.00216 2.79457 R17 5.53514 -0.00005 0.00000 0.00470 0.00464 5.53978 R18 2.62956 -0.00005 0.00000 0.00049 0.00050 2.63006 R19 2.25783 -0.00005 0.00000 0.00004 0.00006 2.25789 R20 2.79763 0.00002 0.00000 -0.00086 -0.00085 2.79678 R21 5.54460 0.00000 0.00000 -0.00194 -0.00194 5.54266 R22 4.40005 0.00001 0.00000 -0.00541 -0.00540 4.39465 R23 4.42289 0.00000 0.00000 -0.00533 -0.00526 4.41763 R24 2.01581 0.00001 0.00000 0.00021 0.00021 2.01602 R25 2.62597 -0.00019 0.00000 -0.00049 -0.00051 2.62546 R26 6.81774 0.00007 0.00000 -0.00975 -0.00984 6.80791 R27 2.01637 0.00000 0.00000 -0.00014 -0.00014 2.01623 R28 6.75807 0.00004 0.00000 0.01307 0.01304 6.77111 R29 2.03265 -0.00007 0.00000 -0.00038 -0.00037 2.03228 R30 2.04529 0.00003 0.00000 -0.00001 -0.00001 2.04528 R31 2.03508 0.00000 0.00000 0.00002 0.00002 2.03510 R32 2.04528 0.00001 0.00000 0.00005 0.00005 2.04533 R33 2.03305 -0.00017 0.00000 -0.00065 -0.00064 2.03241 R34 2.03491 0.00001 0.00000 0.00005 0.00005 2.03495 A1 2.06586 0.00003 0.00000 -0.00002 -0.00003 2.06583 A2 2.08451 0.00004 0.00000 0.00036 0.00035 2.08486 A3 2.12089 -0.00007 0.00000 -0.00024 -0.00022 2.12067 A4 2.06549 0.00000 0.00000 0.00002 0.00001 2.06550 A5 2.12153 0.00000 0.00000 -0.00023 -0.00022 2.12131 A6 2.08468 0.00000 0.00000 -0.00002 -0.00002 2.08466 A7 2.09418 0.00005 0.00000 0.00141 0.00141 2.09559 A8 2.19223 -0.00007 0.00000 0.00001 0.00001 2.19225 A9 1.71748 0.00004 0.00000 -0.00086 -0.00088 1.71660 A10 1.90844 0.00001 0.00000 -0.00031 -0.00031 1.90814 A11 1.51579 -0.00004 0.00000 -0.00260 -0.00259 1.51320 A12 1.85082 0.00001 0.00000 0.00092 0.00092 1.85174 A13 2.09729 -0.00004 0.00000 -0.00099 -0.00100 2.09629 A14 2.19120 -0.00001 0.00000 0.00001 0.00002 2.19122 A15 1.71803 0.00006 0.00000 0.00051 0.00049 1.71852 A16 1.90985 0.00005 0.00000 0.00004 0.00005 1.90990 A17 1.50659 -0.00002 0.00000 0.00259 0.00260 1.50919 A18 1.85113 -0.00006 0.00000 -0.00083 -0.00084 1.85029 A19 2.12169 0.00002 0.00000 -0.00029 -0.00027 2.12141 A20 2.12141 -0.00001 0.00000 0.00053 0.00051 2.12192 A21 2.12355 -0.00006 0.00000 -0.00001 0.00002 2.12357 A22 1.85638 -0.00007 0.00000 -0.00027 -0.00028 1.85609 A23 2.12733 0.00002 0.00000 0.01441 0.01440 2.14173 A24 2.30319 0.00013 0.00000 0.00028 0.00026 2.30345 A25 2.12418 -0.00002 0.00000 -0.00065 -0.00066 2.12352 A26 1.85726 -0.00001 0.00000 -0.00025 -0.00024 1.85702 A27 2.18674 -0.00001 0.00000 -0.00662 -0.00663 2.18010 A28 2.30167 0.00002 0.00000 0.00090 0.00090 2.30258 A29 1.93336 0.00002 0.00000 0.00044 0.00044 1.93380 A30 1.68424 -0.00002 0.00000 0.00342 0.00339 1.68763 A31 1.56268 0.00006 0.00000 0.00111 0.00114 1.56382 A32 1.90929 -0.00003 0.00000 0.00079 0.00078 1.91008 A33 0.87179 0.00002 0.00000 0.00255 0.00256 0.87435 A34 2.08428 -0.00004 0.00000 -0.00129 -0.00131 2.08297 A35 1.88245 0.00005 0.00000 -0.00061 -0.00059 1.88186 A36 2.20777 -0.00003 0.00000 -0.00067 -0.00068 2.20709 A37 1.63731 0.00002 0.00000 -0.00813 -0.00814 1.62917 A38 2.39033 0.00002 0.00000 0.00991 0.00991 2.40024 A39 1.70201 -0.00003 0.00000 -0.00466 -0.00467 1.69734 A40 1.91145 0.00002 0.00000 -0.00079 -0.00080 1.91065 A41 1.55868 0.00000 0.00000 0.00058 0.00059 1.55927 A42 0.88319 -0.00002 0.00000 0.00007 0.00006 0.88325 A43 1.87913 0.00000 0.00000 0.00070 0.00069 1.87982 A44 2.08152 0.00001 0.00000 0.00122 0.00122 2.08275 A45 2.20678 0.00000 0.00000 0.00037 0.00037 2.20715 A46 2.42965 0.00000 0.00000 -0.00316 -0.00317 2.42649 A47 1.60092 0.00001 0.00000 0.00283 0.00283 1.60375 A48 1.93391 -0.00005 0.00000 -0.00148 -0.00154 1.93237 A49 1.92600 0.00003 0.00000 0.00074 0.00076 1.92677 A50 1.83156 0.00000 0.00000 -0.00038 -0.00036 1.83120 A51 1.93731 0.00003 0.00000 0.00107 0.00108 1.93839 A52 1.91789 0.00000 0.00000 0.00017 0.00019 1.91808 A53 1.91438 0.00000 0.00000 -0.00021 -0.00021 1.91417 A54 2.03988 0.00006 0.00000 -0.00129 -0.00134 2.03854 A55 0.74605 -0.00001 0.00000 -0.00240 -0.00240 0.74366 A56 2.30291 0.00005 0.00000 0.00174 0.00169 2.30459 A57 1.62534 0.00006 0.00000 0.00059 0.00058 1.62592 A58 1.92515 0.00003 0.00000 0.00063 0.00067 1.92582 A59 1.93600 -0.00007 0.00000 -0.00182 -0.00189 1.93411 A60 1.83117 0.00006 0.00000 0.00039 0.00040 1.83157 A61 1.93721 0.00000 0.00000 0.00010 0.00009 1.93730 A62 1.91525 -0.00001 0.00000 -0.00026 -0.00027 1.91499 A63 1.91624 -0.00001 0.00000 0.00100 0.00103 1.91728 A64 2.02530 0.00006 0.00000 0.00252 0.00251 2.02781 A65 0.73550 0.00002 0.00000 0.00207 0.00211 0.73761 A66 2.25894 0.00008 0.00000 0.01119 0.01110 2.27003 A67 1.61886 0.00006 0.00000 0.00059 0.00063 1.61949 D1 0.00249 -0.00001 0.00000 -0.00138 -0.00138 0.00111 D2 2.98086 -0.00003 0.00000 -0.00299 -0.00301 2.97785 D3 -2.97277 0.00000 0.00000 -0.00216 -0.00214 -2.97491 D4 0.00559 -0.00002 0.00000 -0.00377 -0.00376 0.00183 D5 2.78486 -0.00001 0.00000 0.00121 0.00121 2.78607 D6 0.13049 0.00000 0.00000 -0.00162 -0.00164 0.12885 D7 -1.90642 -0.00002 0.00000 -0.00210 -0.00210 -1.90853 D8 -0.52479 -0.00002 0.00000 0.00195 0.00194 -0.52285 D9 3.10401 -0.00001 0.00000 -0.00087 -0.00091 3.10310 D10 1.06711 -0.00003 0.00000 -0.00135 -0.00138 1.06573 D11 0.52268 0.00001 0.00000 0.00094 0.00095 0.52363 D12 -3.09655 0.00004 0.00000 -0.00157 -0.00152 -3.09807 D13 -1.05929 0.00000 0.00000 -0.00223 -0.00221 -1.06150 D14 -2.78389 -0.00001 0.00000 -0.00069 -0.00069 -2.78458 D15 -0.11994 0.00002 0.00000 -0.00319 -0.00316 -0.12310 D16 1.91732 -0.00001 0.00000 -0.00385 -0.00385 1.91347 D17 -0.17118 0.00000 0.00000 0.00249 0.00249 -0.16869 D18 -2.86854 0.00000 0.00000 -0.00049 -0.00051 -2.86905 D19 1.80350 0.00003 0.00000 0.00214 0.00211 1.80561 D20 1.02011 -0.00003 0.00000 0.00726 0.00725 1.02736 D21 -0.93136 -0.00002 0.00000 0.00874 0.00874 -0.92262 D22 3.10471 -0.00003 0.00000 0.00829 0.00829 3.11300 D23 1.48496 -0.00004 0.00000 0.00511 0.00511 1.49007 D24 3.11205 0.00002 0.00000 0.00830 0.00830 3.12035 D25 1.16058 0.00003 0.00000 0.00979 0.00979 1.17037 D26 -1.08654 0.00002 0.00000 0.00934 0.00934 -1.07720 D27 -2.70629 0.00001 0.00000 0.00616 0.00616 -2.70013 D28 -1.26469 0.00003 0.00000 0.00728 0.00728 -1.25741 D29 3.06702 0.00003 0.00000 0.00876 0.00877 3.07579 D30 0.81990 0.00003 0.00000 0.00831 0.00832 0.82822 D31 -0.79984 0.00002 0.00000 0.00513 0.00514 -0.79471 D32 0.15477 -0.00002 0.00000 -0.00031 -0.00032 0.15445 D33 2.86134 -0.00001 0.00000 -0.00283 -0.00282 2.85853 D34 -1.82030 -0.00004 0.00000 -0.00027 -0.00025 -1.82055 D35 -1.05660 -0.00004 0.00000 0.00855 0.00854 -1.04806 D36 3.13970 0.00000 0.00000 0.00952 0.00951 -3.13397 D37 0.89030 0.00001 0.00000 0.00954 0.00953 0.89983 D38 -1.47890 -0.00004 0.00000 -0.00230 -0.00230 -1.48119 D39 3.13276 0.00000 0.00000 0.00920 0.00919 -3.14124 D40 1.04587 0.00003 0.00000 0.01017 0.01017 1.05604 D41 -1.20353 0.00005 0.00000 0.01019 0.01019 -1.19335 D42 2.71045 0.00000 0.00000 -0.00165 -0.00164 2.70881 D43 1.22745 -0.00004 0.00000 0.00845 0.00843 1.23588 D44 -0.85943 -0.00001 0.00000 0.00942 0.00941 -0.85002 D45 -3.10884 0.00000 0.00000 0.00944 0.00943 -3.09941 D46 0.80515 -0.00004 0.00000 -0.00240 -0.00240 0.80275 D47 -1.12600 0.00004 0.00000 0.00844 0.00842 -1.11758 D48 1.02768 0.00002 0.00000 0.00774 0.00769 1.03537 D49 3.09576 0.00001 0.00000 0.00822 0.00818 3.10394 D50 -1.03104 -0.00002 0.00000 -0.01739 -0.01737 -1.04841 D51 1.12191 -0.00001 0.00000 -0.01653 -0.01653 1.10538 D52 -3.10023 0.00001 0.00000 -0.01661 -0.01660 -3.11683 D53 -2.98314 0.00000 0.00000 -0.00069 -0.00072 -2.98386 D54 0.16948 0.00000 0.00000 -0.00043 -0.00044 0.16904 D55 2.26636 0.00000 0.00000 -0.00020 -0.00021 2.26615 D56 1.86576 -0.00002 0.00000 0.00322 0.00321 1.86896 D57 -2.79173 0.00003 0.00000 0.00627 0.00626 -2.78547 D58 -0.10333 0.00001 0.00000 0.00116 0.00117 -0.10216 D59 -1.26322 -0.00002 0.00000 0.00352 0.00353 -1.25969 D60 0.36248 0.00004 0.00000 0.00657 0.00658 0.36906 D61 3.05088 0.00001 0.00000 0.00146 0.00149 3.05237 D62 -2.13416 0.00001 0.00000 0.01566 0.01564 -2.11852 D63 2.98582 0.00000 0.00000 -0.00071 -0.00070 2.98512 D64 -0.16706 -0.00001 0.00000 -0.00045 -0.00045 -0.16751 D65 -2.26247 -0.00001 0.00000 -0.00511 -0.00509 -2.26756 D66 -1.88084 -0.00001 0.00000 0.00365 0.00366 -1.87717 D67 0.09680 0.00001 0.00000 0.00110 0.00111 0.09791 D68 2.77158 0.00001 0.00000 0.00543 0.00544 2.77702 D69 1.24786 -0.00001 0.00000 0.00393 0.00393 1.25180 D70 -3.05769 0.00000 0.00000 0.00139 0.00138 -3.05631 D71 -0.38290 0.00000 0.00000 0.00571 0.00571 -0.37719 D72 2.08488 0.00000 0.00000 -0.01250 -0.01253 2.07235 D73 0.02377 -0.00002 0.00000 -0.01072 -0.01071 0.01306 D74 -1.80858 0.00000 0.00000 -0.00538 -0.00535 -1.81393 D75 1.84283 0.00000 0.00000 -0.01040 -0.01038 1.83245 D76 -0.87835 -0.00001 0.00000 -0.01134 -0.01130 -0.88966 D77 1.83642 -0.00003 0.00000 -0.00675 -0.00678 1.82964 D78 0.00406 -0.00001 0.00000 -0.00141 -0.00142 0.00265 D79 -2.62770 -0.00001 0.00000 -0.00643 -0.00645 -2.63415 D80 0.93430 -0.00003 0.00000 -0.00737 -0.00738 0.92692 D81 -1.79946 -0.00006 0.00000 -0.01254 -0.01255 -1.81201 D82 2.65137 -0.00004 0.00000 -0.00719 -0.00719 2.64419 D83 0.01960 -0.00004 0.00000 -0.01222 -0.01222 0.00739 D84 -2.70158 -0.00005 0.00000 -0.01316 -0.01314 -2.71472 D85 0.92265 -0.00003 0.00000 -0.00996 -0.00998 0.91267 D86 -0.90970 0.00000 0.00000 -0.00462 -0.00462 -0.91432 D87 2.74172 -0.00001 0.00000 -0.00964 -0.00965 2.73207 D88 0.02054 -0.00002 0.00000 -0.01058 -0.01058 0.00996 D89 3.03489 -0.00010 0.00000 -0.01794 -0.01790 3.01699 D90 -0.57020 -0.00006 0.00000 0.00516 0.00513 -0.56507 D91 -1.74417 -0.00003 0.00000 -0.00928 -0.00924 -1.75341 D92 0.93393 0.00001 0.00000 0.01382 0.01378 0.94771 D93 1.73176 -0.00005 0.00000 -0.01130 -0.01124 1.72051 D94 -1.87333 -0.00001 0.00000 0.01180 0.01178 -1.86155 D95 -2.96680 0.00002 0.00000 -0.00294 -0.00294 -2.96973 D96 0.55869 0.00000 0.00000 -0.01250 -0.01250 0.54619 D97 -1.69025 0.00003 0.00000 -0.00057 -0.00059 -1.69084 D98 1.83523 0.00002 0.00000 -0.01013 -0.01015 1.82508 D99 1.78604 0.00002 0.00000 -0.00137 -0.00137 1.78467 D100 -0.97166 0.00001 0.00000 -0.01092 -0.01094 -0.98260 D101 0.06615 0.00003 0.00000 0.01679 0.01676 0.08291 D102 -0.29688 0.00003 0.00000 0.02012 0.02013 -0.27675 D103 0.05194 0.00003 0.00000 0.01114 0.01114 0.06308 D104 -2.08028 0.00001 0.00000 0.01613 0.01612 -2.06416 D105 -2.44330 0.00001 0.00000 0.01946 0.01949 -2.42382 D106 -2.09448 0.00001 0.00000 0.01048 0.01049 -2.08399 D107 2.08225 0.00000 0.00000 0.01557 0.01554 2.09780 D108 1.71923 0.00000 0.00000 0.01890 0.01891 1.73814 D109 2.06805 0.00000 0.00000 0.00992 0.00992 2.07796 D110 -0.03368 0.00002 0.00000 -0.01314 -0.01309 -0.04678 D111 0.35462 0.00001 0.00000 -0.02032 -0.02045 0.33417 D112 -0.04422 0.00001 0.00000 -0.00569 -0.00564 -0.04986 D113 2.11305 0.00001 0.00000 -0.01355 -0.01351 2.09954 D114 2.50135 0.00000 0.00000 -0.02074 -0.02087 2.48049 D115 2.10251 0.00000 0.00000 -0.00610 -0.00606 2.09646 D116 -2.04955 0.00000 0.00000 -0.01315 -0.01309 -2.06265 D117 -1.66125 -0.00001 0.00000 -0.02033 -0.02045 -1.68170 D118 -2.06009 -0.00002 0.00000 -0.00570 -0.00564 -2.06573 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.037615 0.001800 NO RMS Displacement 0.007067 0.001200 NO Predicted change in Energy=-7.075858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695685 -0.692512 0.233554 2 1 0 -1.213312 -1.528559 -0.190663 3 6 0 0.683440 -0.705174 0.229736 4 1 0 1.182948 -1.550222 -0.198300 5 6 0 -1.407933 0.440831 0.587876 6 1 0 -0.996221 1.134645 1.288778 7 6 0 1.418932 0.413560 0.581899 8 1 0 1.025418 1.113743 1.286817 9 8 0 2.780272 0.507016 0.560832 10 8 0 -2.767709 0.559640 0.580145 11 6 0 1.159847 0.958182 -2.108300 12 6 0 -1.132213 0.956747 -2.113605 13 8 0 0.014835 0.404068 -2.675600 14 8 0 -2.217907 0.740034 -2.562945 15 8 0 2.247517 0.743497 -2.553727 16 6 0 0.705290 1.758847 -0.951048 17 1 0 1.339188 2.524531 -0.563704 18 6 0 -0.684036 1.760538 -0.954537 19 1 0 -1.318100 2.530641 -0.576025 20 6 0 -3.616305 -0.459496 -0.009490 21 1 0 -3.391984 -0.583788 -1.053902 22 1 0 -3.509947 -1.394522 0.525134 23 1 0 -4.619821 -0.086772 0.108030 24 6 0 3.603870 -0.533731 -0.026463 25 1 0 3.493567 -1.457661 0.526397 26 1 0 3.359736 -0.674197 -1.064432 27 1 0 4.614418 -0.173380 0.066000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070922 0.000000 3 C 1.379189 2.110064 0.000000 4 H 2.109840 2.396370 1.070901 0.000000 5 C 1.384668 2.126616 2.411521 3.360808 0.000000 6 H 2.131272 3.054264 2.706985 3.764132 1.068713 7 C 2.411710 3.361159 1.384389 2.126226 2.827003 8 H 2.708157 3.765186 2.131391 3.054030 2.619642 9 O 3.691647 4.545000 2.444531 2.712923 4.188815 10 O 2.445668 2.714935 3.692286 4.545898 1.364979 11 C 3.413512 3.936127 2.908630 3.152892 3.759057 12 C 2.901683 3.143411 3.398504 3.913216 2.764089 13 O 3.189122 3.379099 3.180948 3.364633 3.560322 14 O 3.491383 3.432703 4.278494 4.733143 3.266995 15 O 4.300406 4.766933 3.506088 3.455792 4.829450 16 C 3.061890 3.881528 2.732422 3.427058 2.927655 17 H 3.889176 4.804369 3.389771 4.094087 3.635191 18 C 2.725646 3.417864 3.058141 3.875391 2.155154 19 H 3.381055 4.078798 3.889205 4.801183 2.393751 20 C 2.939964 2.636303 4.313398 4.925258 2.458525 21 H 2.989881 2.526734 4.274522 4.753530 2.771595 22 H 2.915117 2.409328 4.259925 4.750880 2.791222 23 H 3.972596 3.711101 5.340582 5.992300 3.290113 24 C 4.310335 4.921574 2.936654 2.631282 5.142504 25 H 4.268611 4.761713 2.924218 2.423368 5.256686 26 H 4.258115 4.733517 2.972943 2.501203 5.167599 27 H 5.338049 5.988725 3.970163 3.706822 6.076044 6 7 8 9 10 6 H 0.000000 7 C 2.617748 0.000000 8 H 2.021748 1.068653 0.000000 9 O 3.896887 1.364707 1.993662 0.000000 10 O 1.992727 4.189189 3.897978 5.548265 0.000000 11 C 4.027394 2.756974 3.401336 3.154932 4.776219 12 C 3.409743 3.750885 4.030247 4.760506 3.176292 13 O 4.155992 3.547236 4.150382 4.258255 4.285631 14 O 4.060050 4.819049 5.047721 5.898651 3.195910 15 O 5.043776 3.259994 4.047269 3.168632 5.916709 16 C 2.881248 2.160789 2.350889 2.856294 3.980499 17 H 3.289014 2.403116 2.348021 2.722439 4.694230 18 C 2.349822 2.932142 2.892100 3.983603 2.852911 19 H 2.351574 3.648858 3.312077 4.710006 2.706094 20 C 3.330409 5.144471 5.069624 6.494276 1.451352 21 H 3.765745 5.178364 5.279585 6.472555 2.089798 22 H 3.646732 5.250355 5.238424 6.571452 2.091098 23 H 4.002062 6.077946 5.890628 7.437674 2.017687 24 C 5.066969 2.457929 3.329758 1.451338 6.493108 25 H 5.240178 2.794397 3.644463 2.090437 6.578447 26 H 5.271041 2.767732 3.764856 2.091058 6.463171 27 H 5.889429 3.289647 4.003498 2.017891 7.436226 11 12 13 14 15 11 C 0.000000 12 C 2.292066 0.000000 13 O 1.392812 1.391765 0.000000 14 O 3.415189 1.194823 2.260686 0.000000 15 O 1.194789 3.414931 2.261622 4.465435 0.000000 16 C 1.478823 2.317610 2.299181 3.490168 2.444990 17 H 2.207122 3.311791 3.272672 4.453574 2.820875 18 C 2.318371 1.479993 2.300106 2.445642 3.490814 19 H 3.310697 2.208132 3.272192 2.822016 4.451832 20 C 5.406149 3.550177 4.586836 3.148734 6.504210 21 H 4.920222 2.933050 3.900279 2.325548 5.984574 22 H 5.854670 4.259698 5.089569 3.970130 6.870146 23 H 6.277628 4.264740 5.428587 3.686042 7.411790 24 C 3.540211 5.385923 4.558351 6.476828 3.139756 25 H 4.268978 5.847804 5.081378 6.855277 3.985587 26 H 2.931524 4.892683 3.866120 5.946065 2.337710 27 H 4.235808 6.249130 5.385720 7.377421 3.647719 16 17 18 19 20 16 C 0.000000 17 H 1.066834 0.000000 18 C 1.389331 2.197697 0.000000 19 H 2.197820 2.657323 1.066943 0.000000 20 C 4.948107 5.811066 3.797350 3.813611 0.000000 21 H 4.720823 5.682071 3.583116 3.772139 1.075438 22 H 5.467273 6.329191 4.486602 4.628569 1.082316 23 H 5.734524 6.540636 4.475713 4.268506 1.076930 24 C 3.809532 3.843225 4.950871 5.823931 7.220576 25 H 4.505913 4.656986 5.477438 6.346181 7.199568 26 H 3.602588 3.816439 4.721451 5.691369 7.058623 27 H 4.477630 4.289800 5.731941 6.551236 8.236040 21 22 23 24 25 21 H 0.000000 22 H 1.778921 0.000000 23 H 1.762015 1.765222 0.000000 24 C 7.071075 7.186905 8.236926 0.000000 25 H 7.118413 7.003798 8.239019 1.082344 0.000000 26 H 6.752333 7.087887 8.086598 1.075505 1.778332 27 H 8.094756 8.228444 9.234741 1.076852 1.765687 26 27 26 H 0.000000 27 H 1.761511 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.697280 1.266189 -0.734367 2 1 0 1.207066 1.145756 -1.668437 3 6 0 -0.681905 1.268957 -0.736247 4 1 0 -1.189299 1.149507 -1.671721 5 6 0 1.419179 1.219282 0.446297 6 1 0 1.015440 1.647897 1.338166 7 6 0 -1.407809 1.227138 0.441822 8 1 0 -1.006288 1.656164 1.334424 9 8 0 -2.768515 1.178077 0.534002 10 8 0 2.779734 1.170104 0.544478 11 6 0 -1.156104 -1.490463 0.051701 12 6 0 1.135843 -1.498510 0.029743 13 8 0 -0.017519 -1.841125 -0.669815 14 8 0 2.218045 -1.850962 -0.333876 15 8 0 -2.247159 -1.836562 -0.290843 16 6 0 -0.690915 -0.668994 1.189991 17 1 0 -1.317631 -0.559552 2.046370 18 6 0 0.698360 -0.674987 1.179003 19 1 0 1.339556 -0.577300 2.026170 20 6 0 3.618460 0.954634 -0.620225 21 1 0 3.388859 0.012550 -1.085335 22 1 0 3.507597 1.771756 -1.321245 23 1 0 4.625127 0.938959 -0.237925 24 6 0 -3.602070 0.974625 -0.636542 25 1 0 -3.496123 1.804880 -1.322778 26 1 0 -3.363322 0.043309 -1.118581 27 1 0 -4.609591 0.942588 -0.257748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0333470 0.4934777 0.3872084 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8486253688 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630724794 A.U. after 12 cycles Convg = 0.2113D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018044 0.000021984 0.000012653 2 1 -0.000015643 0.000011821 -0.000010867 3 6 0.000005761 -0.000009938 -0.000013283 4 1 0.000004603 -0.000010876 0.000014973 5 6 -0.000088763 0.000003689 -0.000019046 6 1 0.000043855 -0.000005304 -0.000004459 7 6 0.000041265 0.000000695 -0.000019978 8 1 0.000019007 -0.000007075 0.000019707 9 8 0.000046637 -0.000075817 -0.000010440 10 8 0.000022942 -0.000017623 0.000023992 11 6 0.000177477 0.000027310 0.000028908 12 6 -0.000120741 0.000061431 0.000016872 13 8 0.000035597 -0.000036034 -0.000047875 14 8 0.000073339 0.000012151 0.000028413 15 8 -0.000262418 0.000011092 0.000094186 16 6 0.000108681 -0.000050962 -0.000055682 17 1 -0.000006664 -0.000002340 0.000009539 18 6 -0.000033758 -0.000061434 -0.000023913 19 1 0.000011956 0.000012762 -0.000024213 20 6 -0.000037464 0.000047481 -0.000005536 21 1 0.000019275 -0.000064283 -0.000015735 22 1 0.000003433 0.000001885 0.000006096 23 1 0.000000620 0.000006718 -0.000005876 24 6 -0.000111330 0.000032770 0.000042646 25 1 -0.000009278 0.000021909 0.000024395 26 1 0.000068268 0.000044530 -0.000047147 27 1 -0.000014701 0.000023458 -0.000018329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262418 RMS 0.000052646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211725 RMS 0.000022508 Search for a saddle point. Step number 97 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 44 45 46 47 50 51 53 54 56 59 60 61 62 63 68 74 75 76 78 79 80 83 84 85 86 93 95 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06272 0.00040 0.00070 0.00143 0.00246 Eigenvalues --- 0.00263 0.00661 0.00875 0.01005 0.01341 Eigenvalues --- 0.01525 0.01719 0.01948 0.02028 0.02102 Eigenvalues --- 0.02234 0.02763 0.02822 0.03285 0.03688 Eigenvalues --- 0.03816 0.04228 0.04296 0.04678 0.04764 Eigenvalues --- 0.04837 0.05112 0.05214 0.05532 0.05661 Eigenvalues --- 0.06020 0.06179 0.07353 0.08098 0.08482 Eigenvalues --- 0.09612 0.10967 0.11107 0.11697 0.12061 Eigenvalues --- 0.12294 0.12741 0.14589 0.14622 0.14964 Eigenvalues --- 0.15478 0.16549 0.16691 0.18150 0.18354 Eigenvalues --- 0.21162 0.27909 0.30095 0.31971 0.33318 Eigenvalues --- 0.34552 0.35063 0.36617 0.36822 0.39137 Eigenvalues --- 0.40042 0.40053 0.40188 0.40405 0.40580 Eigenvalues --- 0.40689 0.40786 0.40968 0.41190 0.41656 Eigenvalues --- 0.45438 0.50561 0.54685 0.72727 0.81109 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D33 D14 1 0.53834 0.52085 0.14939 0.14721 -0.14581 D18 D11 D8 D82 D79 1 -0.14506 -0.14198 0.14187 0.13395 -0.11859 RFO step: Lambda0=1.544943680D-08 Lambda=-3.83962868D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00538338 RMS(Int)= 0.00005883 Iteration 2 RMS(Cart)= 0.00005104 RMS(Int)= 0.00003156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02375 0.00000 0.00000 -0.00001 -0.00001 2.02374 R2 2.60629 0.00004 0.00000 0.00019 0.00020 2.60649 R3 2.61664 0.00000 0.00000 -0.00021 -0.00021 2.61644 R4 2.02371 0.00000 0.00000 0.00003 0.00003 2.02374 R5 2.61612 0.00002 0.00000 0.00009 0.00010 2.61621 R6 2.01957 0.00001 0.00000 -0.00004 -0.00004 2.01954 R7 2.57944 -0.00001 0.00000 -0.00047 -0.00046 2.57898 R8 4.07265 -0.00001 0.00000 0.00398 0.00399 4.07664 R9 2.01946 0.00000 0.00000 0.00006 0.00006 2.01952 R10 2.57892 -0.00003 0.00000 0.00000 0.00001 2.57893 R11 4.08330 0.00002 0.00000 -0.00382 -0.00381 4.07949 R12 2.74263 -0.00010 0.00000 -0.00015 -0.00012 2.74251 R13 2.74266 0.00001 0.00000 -0.00019 -0.00016 2.74250 R14 2.63203 0.00002 0.00000 -0.00067 -0.00066 2.63137 R15 2.25782 -0.00021 0.00000 -0.00025 -0.00018 2.25765 R16 2.79457 -0.00008 0.00000 0.00036 0.00039 2.79496 R17 5.53978 -0.00002 0.00000 0.00162 0.00158 5.54135 R18 2.63006 0.00004 0.00000 0.00077 0.00079 2.63084 R19 2.25789 -0.00007 0.00000 -0.00060 -0.00051 2.25738 R20 2.79678 -0.00004 0.00000 -0.00110 -0.00107 2.79571 R21 5.54266 -0.00001 0.00000 -0.00079 -0.00084 5.54182 R22 4.39465 0.00001 0.00000 0.00724 0.00730 4.40195 R23 4.41763 0.00001 0.00000 -0.00735 -0.00729 4.41034 R24 2.01602 0.00000 0.00000 0.00006 0.00006 2.01609 R25 2.62546 0.00003 0.00000 0.00005 0.00002 2.62547 R26 6.80791 -0.00005 0.00000 -0.01176 -0.01183 6.79608 R27 2.01623 -0.00001 0.00000 -0.00008 -0.00008 2.01615 R28 6.77111 0.00000 0.00000 0.01298 0.01290 6.78400 R29 2.03228 0.00002 0.00000 0.00023 0.00023 2.03252 R30 2.04528 0.00000 0.00000 0.00001 0.00001 2.04529 R31 2.03510 0.00000 0.00000 -0.00006 -0.00006 2.03504 R32 2.04533 -0.00001 0.00000 -0.00001 -0.00001 2.04532 R33 2.03241 0.00001 0.00000 0.00009 0.00010 2.03251 R34 2.03495 -0.00001 0.00000 0.00004 0.00004 2.03500 A1 2.06583 0.00001 0.00000 -0.00007 -0.00007 2.06576 A2 2.08486 -0.00003 0.00000 -0.00012 -0.00012 2.08474 A3 2.12067 0.00002 0.00000 0.00030 0.00031 2.12098 A4 2.06550 0.00000 0.00000 0.00020 0.00019 2.06569 A5 2.12131 -0.00001 0.00000 -0.00031 -0.00031 2.12101 A6 2.08466 0.00000 0.00000 0.00012 0.00012 2.08478 A7 2.09559 -0.00002 0.00000 0.00005 0.00004 2.09563 A8 2.19225 0.00001 0.00000 -0.00005 -0.00004 2.19220 A9 1.71660 -0.00001 0.00000 0.00048 0.00048 1.71708 A10 1.90814 0.00001 0.00000 0.00054 0.00055 1.90869 A11 1.51320 0.00000 0.00000 -0.00149 -0.00149 1.51171 A12 1.85174 0.00000 0.00000 -0.00037 -0.00039 1.85135 A13 2.09629 0.00000 0.00000 -0.00029 -0.00029 2.09599 A14 2.19122 0.00001 0.00000 0.00054 0.00054 2.19175 A15 1.71852 -0.00002 0.00000 -0.00062 -0.00063 1.71789 A16 1.90990 -0.00001 0.00000 -0.00082 -0.00081 1.90909 A17 1.50919 0.00001 0.00000 0.00157 0.00157 1.51076 A18 1.85029 0.00000 0.00000 0.00044 0.00042 1.85071 A19 2.12141 0.00001 0.00000 0.00019 0.00021 2.12162 A20 2.12192 0.00000 0.00000 -0.00003 -0.00001 2.12191 A21 2.12357 -0.00001 0.00000 -0.00003 -0.00001 2.12356 A22 1.85609 0.00002 0.00000 0.00034 0.00033 1.85642 A23 2.14173 0.00000 0.00000 0.01284 0.01283 2.15457 A24 2.30345 -0.00001 0.00000 -0.00030 -0.00032 2.30313 A25 2.12352 0.00000 0.00000 0.00001 0.00004 2.12357 A26 1.85702 -0.00002 0.00000 -0.00021 -0.00022 1.85680 A27 2.18010 0.00000 0.00000 -0.01299 -0.01300 2.16710 A28 2.30258 0.00002 0.00000 0.00020 0.00018 2.30275 A29 1.93380 -0.00001 0.00000 -0.00012 -0.00012 1.93368 A30 1.68763 0.00000 0.00000 0.00324 0.00321 1.69084 A31 1.56382 0.00000 0.00000 -0.00163 -0.00161 1.56221 A32 1.91008 0.00001 0.00000 0.00033 0.00032 1.91040 A33 0.87435 -0.00001 0.00000 0.00267 0.00267 0.87703 A34 2.08297 0.00000 0.00000 -0.00006 -0.00007 2.08290 A35 1.88186 0.00000 0.00000 -0.00057 -0.00056 1.88130 A36 2.20709 0.00000 0.00000 -0.00011 -0.00011 2.20699 A37 1.62917 -0.00001 0.00000 -0.00837 -0.00837 1.62080 A38 2.40024 0.00001 0.00000 0.00870 0.00870 2.40894 A39 1.69734 0.00000 0.00000 -0.00334 -0.00337 1.69398 A40 1.91065 0.00000 0.00000 -0.00024 -0.00025 1.91040 A41 1.55927 0.00001 0.00000 0.00154 0.00155 1.56082 A42 0.88325 0.00000 0.00000 -0.00294 -0.00294 0.88031 A43 1.87982 0.00001 0.00000 0.00060 0.00061 1.88043 A44 2.08275 -0.00001 0.00000 0.00032 0.00031 2.08306 A45 2.20715 -0.00001 0.00000 -0.00010 -0.00009 2.20705 A46 2.42649 0.00000 0.00000 -0.00885 -0.00885 2.41763 A47 1.60375 0.00001 0.00000 0.00865 0.00865 1.61240 A48 1.93237 0.00000 0.00000 0.00115 0.00109 1.93346 A49 1.92677 -0.00001 0.00000 -0.00068 -0.00064 1.92613 A50 1.83120 0.00001 0.00000 0.00004 0.00004 1.83124 A51 1.93839 0.00000 0.00000 -0.00033 -0.00034 1.93805 A52 1.91808 0.00000 0.00000 -0.00053 -0.00049 1.91759 A53 1.91417 0.00000 0.00000 0.00036 0.00036 1.91453 A54 2.03854 -0.00001 0.00000 -0.00391 -0.00392 2.03462 A55 0.74366 -0.00002 0.00000 -0.00238 -0.00234 0.74132 A56 2.30459 -0.00002 0.00000 -0.01178 -0.01186 2.29273 A57 1.62592 -0.00001 0.00000 -0.00255 -0.00250 1.62341 A58 1.92582 -0.00002 0.00000 0.00006 0.00009 1.92591 A59 1.93411 0.00002 0.00000 -0.00018 -0.00022 1.93389 A60 1.83157 -0.00002 0.00000 -0.00021 -0.00021 1.83136 A61 1.93730 0.00002 0.00000 0.00040 0.00039 1.93769 A62 1.91499 0.00001 0.00000 -0.00013 -0.00014 1.91485 A63 1.91728 -0.00001 0.00000 0.00002 0.00004 1.91732 A64 2.02781 -0.00002 0.00000 0.00327 0.00326 2.03107 A65 0.73761 -0.00005 0.00000 0.00179 0.00182 0.73943 A66 2.27003 -0.00004 0.00000 0.01066 0.01060 2.28063 A67 1.61949 -0.00001 0.00000 0.00173 0.00176 1.62125 D1 0.00111 0.00000 0.00000 -0.00096 -0.00096 0.00015 D2 2.97785 0.00000 0.00000 -0.00094 -0.00096 2.97689 D3 -2.97491 0.00000 0.00000 -0.00175 -0.00173 -2.97664 D4 0.00183 0.00000 0.00000 -0.00173 -0.00173 0.00010 D5 2.78607 0.00001 0.00000 -0.00048 -0.00047 2.78560 D6 0.12885 0.00000 0.00000 -0.00203 -0.00206 0.12679 D7 -1.90853 0.00000 0.00000 -0.00193 -0.00193 -1.91046 D8 -0.52285 0.00001 0.00000 0.00032 0.00031 -0.52255 D9 3.10310 0.00000 0.00000 -0.00123 -0.00128 3.10183 D10 1.06573 0.00000 0.00000 -0.00113 -0.00115 1.06458 D11 0.52363 0.00001 0.00000 0.00011 0.00013 0.52376 D12 -3.09807 0.00001 0.00000 -0.00163 -0.00158 -3.09966 D13 -1.06150 0.00000 0.00000 -0.00131 -0.00129 -1.06279 D14 -2.78458 0.00001 0.00000 0.00014 0.00014 -2.78445 D15 -0.12310 0.00001 0.00000 -0.00160 -0.00157 -0.12468 D16 1.91347 0.00001 0.00000 -0.00128 -0.00128 1.91219 D17 -0.16869 0.00000 0.00000 0.00436 0.00438 -0.16431 D18 -2.86905 0.00000 0.00000 0.00304 0.00303 -2.86602 D19 1.80561 0.00000 0.00000 0.00466 0.00465 1.81026 D20 1.02736 0.00002 0.00000 0.00707 0.00708 1.03445 D21 -0.92262 0.00000 0.00000 0.00793 0.00794 -0.91468 D22 3.11300 0.00001 0.00000 0.00742 0.00742 3.12041 D23 1.49007 0.00000 0.00000 -0.00268 -0.00269 1.48738 D24 3.12035 0.00000 0.00000 0.00693 0.00693 3.12728 D25 1.17037 -0.00002 0.00000 0.00778 0.00779 1.17815 D26 -1.07720 -0.00001 0.00000 0.00727 0.00727 -1.06994 D27 -2.70013 -0.00002 0.00000 -0.00283 -0.00284 -2.70297 D28 -1.25741 0.00001 0.00000 0.00705 0.00706 -1.25035 D29 3.07579 -0.00001 0.00000 0.00790 0.00792 3.08371 D30 0.82822 0.00000 0.00000 0.00739 0.00740 0.83562 D31 -0.79471 0.00000 0.00000 -0.00271 -0.00271 -0.79742 D32 0.15445 -0.00001 0.00000 0.00464 0.00462 0.15907 D33 2.85853 -0.00001 0.00000 0.00313 0.00314 2.86167 D34 -1.82055 0.00000 0.00000 0.00477 0.00478 -1.81576 D35 -1.04806 -0.00001 0.00000 0.00719 0.00718 -1.04088 D36 -3.13397 -0.00001 0.00000 0.00727 0.00728 -3.12669 D37 0.89983 0.00000 0.00000 0.00803 0.00803 0.90786 D38 -1.48119 -0.00002 0.00000 -0.00249 -0.00249 -1.48368 D39 -3.14124 0.00000 0.00000 0.00728 0.00727 -3.13397 D40 1.05604 0.00000 0.00000 0.00736 0.00737 1.06341 D41 -1.19335 0.00000 0.00000 0.00812 0.00812 -1.18523 D42 2.70881 -0.00001 0.00000 -0.00240 -0.00239 2.70642 D43 1.23588 0.00000 0.00000 0.00767 0.00766 1.24354 D44 -0.85002 0.00000 0.00000 0.00776 0.00775 -0.84228 D45 -3.09941 0.00000 0.00000 0.00852 0.00850 -3.09091 D46 0.80275 -0.00001 0.00000 -0.00201 -0.00201 0.80074 D47 -1.11758 -0.00003 0.00000 0.00206 0.00204 -1.11554 D48 1.03537 -0.00001 0.00000 0.00250 0.00245 1.03782 D49 3.10394 -0.00002 0.00000 0.00230 0.00227 3.10621 D50 -1.04841 0.00001 0.00000 0.00465 0.00471 -1.04370 D51 1.10538 0.00001 0.00000 0.00456 0.00459 1.10996 D52 -3.11683 0.00001 0.00000 0.00467 0.00472 -3.11212 D53 -2.98386 0.00000 0.00000 -0.00058 -0.00059 -2.98445 D54 0.16904 0.00000 0.00000 -0.00073 -0.00073 0.16830 D55 2.26615 0.00003 0.00000 0.00025 0.00025 2.26640 D56 1.86896 0.00001 0.00000 0.00314 0.00312 1.87208 D57 -2.78547 0.00000 0.00000 0.00309 0.00308 -2.78239 D58 -0.10216 0.00000 0.00000 0.00164 0.00164 -0.10052 D59 -1.25969 0.00001 0.00000 0.00296 0.00296 -1.25673 D60 0.36906 0.00000 0.00000 0.00291 0.00292 0.37198 D61 3.05237 0.00000 0.00000 0.00146 0.00148 3.05385 D62 -2.11852 -0.00002 0.00000 0.01324 0.01322 -2.10530 D63 2.98512 0.00000 0.00000 -0.00037 -0.00035 2.98477 D64 -0.16751 0.00000 0.00000 -0.00040 -0.00039 -0.16790 D65 -2.26756 0.00000 0.00000 0.00029 0.00031 -2.26726 D66 -1.87717 0.00000 0.00000 0.00290 0.00291 -1.87426 D67 0.09791 0.00000 0.00000 0.00146 0.00146 0.09936 D68 2.77702 -0.00001 0.00000 0.00297 0.00298 2.78000 D69 1.25180 0.00000 0.00000 0.00287 0.00286 1.25466 D70 -3.05631 0.00000 0.00000 0.00142 0.00141 -3.05490 D71 -0.37719 -0.00001 0.00000 0.00294 0.00293 -0.37426 D72 2.07235 0.00001 0.00000 0.01548 0.01549 2.08784 D73 0.01306 0.00000 0.00000 -0.00915 -0.00915 0.00391 D74 -1.81393 0.00000 0.00000 -0.00550 -0.00547 -1.81940 D75 1.83245 0.00001 0.00000 -0.00732 -0.00730 1.82516 D76 -0.88966 0.00000 0.00000 -0.00822 -0.00819 -0.89785 D77 1.82964 0.00000 0.00000 -0.00557 -0.00560 1.82404 D78 0.00265 0.00000 0.00000 -0.00192 -0.00192 0.00072 D79 -2.63415 0.00001 0.00000 -0.00374 -0.00375 -2.63790 D80 0.92692 0.00000 0.00000 -0.00465 -0.00465 0.92228 D81 -1.81201 0.00000 0.00000 -0.00715 -0.00717 -1.81918 D82 2.64419 -0.00001 0.00000 -0.00350 -0.00349 2.64069 D83 0.00739 0.00000 0.00000 -0.00532 -0.00532 0.00207 D84 -2.71472 0.00000 0.00000 -0.00623 -0.00622 -2.72094 D85 0.91267 0.00000 0.00000 -0.00830 -0.00834 0.90434 D86 -0.91432 0.00000 0.00000 -0.00466 -0.00466 -0.91898 D87 2.73207 0.00001 0.00000 -0.00648 -0.00649 2.72558 D88 0.00996 0.00000 0.00000 -0.00738 -0.00738 0.00258 D89 3.01699 -0.00003 0.00000 -0.01551 -0.01548 3.00151 D90 -0.56507 0.00000 0.00000 0.00474 0.00471 -0.56036 D91 -1.75341 -0.00003 0.00000 -0.01032 -0.01029 -1.76371 D92 0.94771 0.00000 0.00000 0.00994 0.00989 0.95761 D93 1.72051 -0.00003 0.00000 -0.00956 -0.00952 1.71099 D94 -1.86155 0.00000 0.00000 0.01070 0.01067 -1.85088 D95 -2.96973 0.00000 0.00000 -0.01563 -0.01568 -2.98541 D96 0.54619 0.00001 0.00000 0.00631 0.00635 0.55254 D97 -1.69084 0.00000 0.00000 -0.00972 -0.00977 -1.70061 D98 1.82508 0.00001 0.00000 0.01223 0.01226 1.83734 D99 1.78467 0.00000 0.00000 -0.01030 -0.01033 1.77434 D100 -0.98260 0.00001 0.00000 0.01165 0.01170 -0.97089 D101 0.08291 -0.00002 0.00000 -0.01228 -0.01232 0.07059 D102 -0.27675 0.00000 0.00000 -0.01974 -0.01961 -0.29636 D103 0.06308 -0.00001 0.00000 -0.00466 -0.00470 0.05838 D104 -2.06416 -0.00001 0.00000 -0.01199 -0.01203 -2.07619 D105 -2.42382 0.00001 0.00000 -0.01945 -0.01932 -2.44314 D106 -2.08399 0.00000 0.00000 -0.00437 -0.00441 -2.08840 D107 2.09780 -0.00001 0.00000 -0.01188 -0.01192 2.08587 D108 1.73814 0.00000 0.00000 -0.01933 -0.01922 1.71892 D109 2.07796 0.00000 0.00000 -0.00425 -0.00430 2.07366 D110 -0.04678 0.00001 0.00000 -0.00978 -0.00975 -0.05652 D111 0.33417 -0.00005 0.00000 -0.01596 -0.01606 0.31810 D112 -0.04986 0.00001 0.00000 -0.00302 -0.00299 -0.05285 D113 2.09954 0.00001 0.00000 -0.00954 -0.00951 2.09003 D114 2.48049 -0.00005 0.00000 -0.01572 -0.01583 2.46466 D115 2.09646 0.00001 0.00000 -0.00278 -0.00275 2.09371 D116 -2.06265 0.00003 0.00000 -0.00943 -0.00939 -2.07204 D117 -1.68170 -0.00003 0.00000 -0.01561 -0.01571 -1.69741 D118 -2.06573 0.00003 0.00000 -0.00267 -0.00263 -2.06836 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.029039 0.001800 NO RMS Displacement 0.005386 0.001200 NO Predicted change in Energy=-1.935053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695113 -0.692861 0.232472 2 1 0 -1.212120 -1.528878 -0.192548 3 6 0 0.684125 -0.705322 0.230039 4 1 0 1.184373 -1.550501 -0.196917 5 6 0 -1.408190 0.439696 0.587211 6 1 0 -0.997481 1.133083 1.289090 7 6 0 1.418765 0.414005 0.582298 8 1 0 1.023954 1.114252 1.286473 9 8 0 2.780110 0.508177 0.564555 10 8 0 -2.767724 0.558294 0.576746 11 6 0 1.154364 0.950541 -2.111175 12 6 0 -1.137623 0.964461 -2.110601 13 8 0 0.004698 0.404188 -2.675729 14 8 0 -2.225575 0.755401 -2.557383 15 8 0 2.239508 0.728408 -2.558856 16 6 0 0.708108 1.754934 -0.953014 17 1 0 1.347151 2.518207 -0.569290 18 6 0 -0.681202 1.764145 -0.952633 19 1 0 -1.309932 2.536601 -0.570156 20 6 0 -3.615079 -0.462438 -0.011704 21 1 0 -3.386461 -0.593582 -1.054473 22 1 0 -3.512575 -1.394503 0.528817 23 1 0 -4.618498 -0.087362 0.098663 24 6 0 3.605726 -0.530121 -0.024087 25 1 0 3.493257 -1.456449 0.524292 26 1 0 3.365603 -0.665613 -1.063705 27 1 0 4.615936 -0.170257 0.074067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070917 0.000000 3 C 1.379296 2.110111 0.000000 4 H 2.110068 2.396595 1.070919 0.000000 5 C 1.384559 2.126441 2.411725 3.361119 0.000000 6 H 2.131183 3.054073 2.707234 3.764349 1.068692 7 C 2.411641 3.361063 1.384440 2.126358 2.827076 8 H 2.707723 3.764793 2.131287 3.054027 2.619029 9 O 3.691876 4.545405 2.444921 2.713738 4.188921 10 O 2.445328 2.714407 3.692179 4.545837 1.364737 11 C 3.407934 3.927964 2.905906 3.149682 3.756186 12 C 2.903881 3.146620 3.403753 3.921592 2.761661 13 O 3.186045 3.373956 3.183727 3.370007 3.555880 14 O 3.496151 3.440562 4.285999 4.745179 3.264393 15 O 4.292263 4.754839 3.500391 3.447534 4.825639 16 C 3.060409 3.879305 2.730027 3.424092 2.929310 17 H 3.889038 4.803197 3.386689 4.088953 3.640001 18 C 2.727920 3.421054 3.059591 3.877932 2.157266 19 H 3.384027 4.084149 3.889297 4.802631 2.397115 20 C 2.939204 2.635187 4.312840 4.924726 2.458232 21 H 2.984869 2.519018 4.269909 4.748012 2.770622 22 H 2.918598 2.414646 4.263393 4.755243 2.792155 23 H 3.972089 3.710281 5.340126 5.991782 3.289764 24 C 4.311557 4.923164 2.937862 2.633248 5.143305 25 H 4.267396 4.760219 2.922671 2.420730 5.255807 26 H 4.262655 4.739166 2.977528 2.508408 5.170718 27 H 5.339049 5.990256 3.971116 3.708656 6.076631 6 7 8 9 10 6 H 0.000000 7 C 2.618182 0.000000 8 H 2.021524 1.068683 0.000000 9 O 3.896877 1.364714 1.993133 0.000000 10 O 1.992882 4.188979 3.897386 5.548074 0.000000 11 C 4.028097 2.759090 3.404089 3.162004 4.770907 12 C 3.406754 3.753642 4.029263 4.765846 3.169233 13 O 4.153967 3.551679 4.152362 4.267688 4.276525 14 O 4.055394 4.822382 5.046131 5.904617 3.186777 15 O 5.044656 3.261797 4.051297 3.177491 5.910441 16 C 2.884920 2.158774 2.350645 2.854927 3.981648 17 H 3.296884 2.399781 2.349341 2.716467 4.699665 18 C 2.350233 2.930658 2.888514 3.982462 2.854234 19 H 2.350379 3.644085 3.304114 4.704308 2.711870 20 C 3.330102 5.143985 5.068712 6.494045 1.451268 21 H 3.765752 5.175370 5.277166 6.470064 2.090581 22 H 3.645875 5.252778 5.239082 6.574143 2.090577 23 H 4.002296 6.077321 5.889994 7.437145 2.017623 24 C 5.067563 2.458022 3.329726 1.451276 6.493574 25 H 5.239973 2.793828 3.645117 2.090444 6.577372 26 H 5.273277 2.768587 3.764913 2.090888 6.465812 27 H 5.889433 3.289614 4.002777 2.017698 7.436525 11 12 13 14 15 11 C 0.000000 12 C 2.292029 0.000000 13 O 1.392464 1.392182 0.000000 14 O 3.414845 1.194554 2.260856 0.000000 15 O 1.194696 3.414919 2.261229 4.465165 0.000000 16 C 1.479030 2.317667 2.299358 3.489923 2.444928 17 H 2.207295 3.311173 3.272360 4.452456 2.821002 18 C 2.318076 1.479427 2.299783 2.444969 3.490452 19 H 3.311054 2.207779 3.272442 2.821373 4.452304 20 C 5.399248 3.546717 4.577210 3.145527 6.494790 21 H 4.911214 2.932606 3.888955 2.329410 5.971797 22 H 5.852274 4.262820 5.086807 3.975310 6.864906 23 H 6.267900 4.254841 5.414131 3.672998 7.400010 24 C 3.543653 5.393207 4.568539 6.486465 3.142532 25 H 4.267284 5.852223 5.086467 6.862510 3.981368 26 H 2.932359 4.902262 3.877986 5.959163 2.333851 27 H 4.244284 6.258098 5.399526 7.388344 3.658865 16 17 18 19 20 16 C 0.000000 17 H 1.066867 0.000000 18 C 1.389341 2.197676 0.000000 19 H 2.197742 2.657147 1.066901 0.000000 20 C 4.949015 5.815400 3.801402 3.823586 0.000000 21 H 4.721368 5.685571 3.589940 3.787424 1.075561 22 H 5.470734 6.334988 4.493153 4.638206 1.082319 23 H 5.733482 6.544014 4.476115 4.275408 1.076899 24 C 3.805334 3.832846 4.950112 5.819507 7.221133 25 H 4.500274 4.647535 5.475367 6.341363 7.197486 26 H 3.596328 3.802013 4.721514 5.688443 7.062429 27 H 4.475754 4.280969 5.731989 6.546603 8.236646 21 22 23 24 25 21 H 0.000000 22 H 1.778816 0.000000 23 H 1.761788 1.765422 0.000000 24 C 7.067985 7.191875 8.237049 0.000000 25 H 7.111087 7.006107 8.237484 1.082336 0.000000 26 H 6.752454 7.097657 8.088964 1.075557 1.778609 27 H 8.092661 8.232755 9.234839 1.076875 1.765616 26 27 26 H 0.000000 27 H 1.761599 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.691884 1.266819 -0.735328 2 1 0 1.200843 1.146761 -1.669893 3 6 0 -0.687411 1.267813 -0.735861 4 1 0 -1.195751 1.148345 -1.670840 5 6 0 1.415300 1.222106 0.444364 6 1 0 1.012074 1.650876 1.336367 7 6 0 -1.411775 1.224264 0.443153 8 1 0 -1.009447 1.653416 1.335367 9 8 0 -2.772315 1.175121 0.537802 10 8 0 2.775757 1.173391 0.540749 11 6 0 -1.149092 -1.493142 0.044054 12 6 0 1.142926 -1.495789 0.037384 13 8 0 -0.005381 -1.841302 -0.669853 14 8 0 2.228040 -1.846018 -0.318742 15 8 0 -2.237103 -1.841238 -0.305749 16 6 0 -0.693395 -0.671092 1.186027 17 1 0 -1.325093 -0.565653 2.039284 18 6 0 0.695941 -0.672925 1.182724 19 1 0 1.332042 -0.570920 2.033164 20 6 0 3.613116 0.961439 -0.625478 21 1 0 3.380989 0.022712 -1.096371 22 1 0 3.504010 1.782908 -1.321682 23 1 0 4.619914 0.940423 -0.243863 24 6 0 -3.608012 0.967797 -0.630457 25 1 0 -3.502086 1.794886 -1.320498 26 1 0 -3.371445 0.033798 -1.108478 27 1 0 -4.614923 0.939072 -0.249715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0334690 0.4934775 0.3872014 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8734480740 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630727088 A.U. after 11 cycles Convg = 0.7458D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023315 -0.000028486 0.000042632 2 1 -0.000005445 -0.000000724 -0.000012247 3 6 -0.000084567 -0.000011003 -0.000011146 4 1 -0.000002571 0.000008365 -0.000013798 5 6 0.000076232 0.000009373 0.000009455 6 1 0.000020617 0.000001596 0.000002215 7 6 -0.000002167 0.000034650 0.000061141 8 1 -0.000027639 0.000004458 -0.000013958 9 8 0.000071028 -0.000047055 -0.000045190 10 8 -0.000048182 0.000004896 -0.000048859 11 6 0.000007052 0.000025252 -0.000003916 12 6 0.000210965 0.000093739 0.000120716 13 8 0.000002578 -0.000031396 -0.000017449 14 8 -0.000309889 -0.000084387 -0.000152988 15 8 -0.000004474 -0.000023667 -0.000006845 16 6 0.000029344 0.000051198 0.000063584 17 1 0.000001597 -0.000001964 0.000005347 18 6 0.000074311 -0.000022844 0.000007644 19 1 -0.000001624 0.000000829 -0.000019881 20 6 -0.000024425 -0.000019088 -0.000025263 21 1 0.000026281 0.000007079 0.000058724 22 1 -0.000019978 -0.000013517 -0.000008071 23 1 -0.000005548 -0.000001008 0.000001930 24 6 -0.000036691 0.000010765 -0.000010926 25 1 0.000003705 0.000004663 0.000001625 26 1 0.000025589 0.000030555 0.000019374 27 1 0.000000587 -0.000002279 -0.000003849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309889 RMS 0.000056501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000291174 RMS 0.000024817 Search for a saddle point. Step number 98 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 68 75 76 78 79 80 83 84 85 86 93 95 96 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06232 0.00025 0.00075 0.00142 0.00255 Eigenvalues --- 0.00295 0.00683 0.00866 0.00993 0.01332 Eigenvalues --- 0.01517 0.01715 0.01940 0.02022 0.02095 Eigenvalues --- 0.02218 0.02763 0.02818 0.03287 0.03689 Eigenvalues --- 0.03814 0.04223 0.04295 0.04671 0.04764 Eigenvalues --- 0.04836 0.05108 0.05210 0.05536 0.05655 Eigenvalues --- 0.06018 0.06179 0.07362 0.08075 0.08479 Eigenvalues --- 0.09616 0.10971 0.11111 0.11708 0.12055 Eigenvalues --- 0.12297 0.12744 0.14598 0.14621 0.14971 Eigenvalues --- 0.15472 0.16551 0.16688 0.18153 0.18372 Eigenvalues --- 0.21168 0.27924 0.30113 0.31988 0.33333 Eigenvalues --- 0.34556 0.35078 0.36612 0.36829 0.39144 Eigenvalues --- 0.40042 0.40053 0.40188 0.40406 0.40580 Eigenvalues --- 0.40689 0.40786 0.40968 0.41189 0.41657 Eigenvalues --- 0.45443 0.50556 0.54693 0.72843 0.81157 Eigenvectors required to have negative eigenvalues: R8 R11 D33 D5 D14 1 0.53460 0.52352 0.14768 0.14738 -0.14557 D18 D11 D8 D82 D79 1 -0.14388 -0.14314 0.14143 0.13479 -0.11826 RFO step: Lambda0=9.480531048D-10 Lambda=-1.21801609D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325902 RMS(Int)= 0.00002383 Iteration 2 RMS(Cart)= 0.00001979 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02374 0.00001 0.00000 0.00000 0.00000 2.02374 R2 2.60649 -0.00004 0.00000 -0.00023 -0.00022 2.60627 R3 2.61644 -0.00001 0.00000 -0.00005 -0.00005 2.61638 R4 2.02374 0.00000 0.00000 0.00000 0.00000 2.02374 R5 2.61621 0.00005 0.00000 0.00025 0.00026 2.61647 R6 2.01954 0.00001 0.00000 0.00001 0.00001 2.01955 R7 2.57898 0.00006 0.00000 0.00023 0.00023 2.57921 R8 4.07664 -0.00001 0.00000 0.00151 0.00151 4.07815 R9 2.01952 0.00000 0.00000 0.00003 0.00003 2.01955 R10 2.57893 0.00005 0.00000 0.00028 0.00029 2.57922 R11 4.07949 -0.00001 0.00000 -0.00214 -0.00213 4.07736 R12 2.74251 -0.00003 0.00000 -0.00004 -0.00002 2.74249 R13 2.74250 0.00001 0.00000 0.00003 0.00005 2.74254 R14 2.63137 0.00002 0.00000 -0.00028 -0.00028 2.63110 R15 2.25765 0.00001 0.00000 0.00010 0.00014 2.25779 R16 2.79496 0.00001 0.00000 0.00074 0.00075 2.79571 R17 5.54135 0.00000 0.00000 0.00112 0.00110 5.54245 R18 2.63084 0.00002 0.00000 0.00033 0.00034 2.63118 R19 2.25738 0.00029 0.00000 0.00043 0.00046 2.25784 R20 2.79571 0.00003 0.00000 -0.00032 -0.00031 2.79540 R21 5.54182 0.00003 0.00000 -0.00142 -0.00143 5.54039 R22 4.40195 -0.00003 0.00000 0.00311 0.00313 4.40508 R23 4.41034 0.00000 0.00000 -0.00459 -0.00457 4.40577 R24 2.01609 0.00000 0.00000 0.00003 0.00003 2.01612 R25 2.62547 0.00001 0.00000 0.00007 0.00006 2.62554 R26 6.79608 0.00000 0.00000 -0.00672 -0.00675 6.78932 R27 2.01615 -0.00001 0.00000 -0.00003 -0.00003 2.01612 R28 6.78400 0.00005 0.00000 0.00693 0.00690 6.79091 R29 2.03252 -0.00004 0.00000 -0.00017 -0.00017 2.03235 R30 2.04529 0.00001 0.00000 0.00002 0.00002 2.04531 R31 2.03504 0.00001 0.00000 -0.00001 -0.00001 2.03503 R32 2.04532 0.00000 0.00000 0.00000 0.00000 2.04532 R33 2.03251 -0.00002 0.00000 -0.00017 -0.00017 2.03234 R34 2.03500 0.00000 0.00000 0.00004 0.00004 2.03504 A1 2.06576 0.00001 0.00000 0.00004 0.00004 2.06580 A2 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A3 2.12098 -0.00001 0.00000 -0.00007 -0.00006 2.12091 A4 2.06569 -0.00001 0.00000 0.00012 0.00012 2.06580 A5 2.12101 0.00001 0.00000 -0.00006 -0.00005 2.12095 A6 2.08478 -0.00001 0.00000 -0.00007 -0.00007 2.08471 A7 2.09563 0.00000 0.00000 0.00026 0.00026 2.09589 A8 2.19220 -0.00002 0.00000 -0.00045 -0.00045 2.19175 A9 1.71708 0.00002 0.00000 0.00071 0.00071 1.71779 A10 1.90869 0.00002 0.00000 0.00035 0.00035 1.90904 A11 1.51171 -0.00001 0.00000 -0.00064 -0.00064 1.51106 A12 1.85135 -0.00001 0.00000 -0.00044 -0.00045 1.85090 A13 2.09599 -0.00001 0.00000 -0.00044 -0.00044 2.09555 A14 2.19175 0.00000 0.00000 0.00010 0.00010 2.19186 A15 1.71789 0.00000 0.00000 -0.00029 -0.00029 1.71759 A16 1.90909 0.00002 0.00000 0.00013 0.00013 1.90922 A17 1.51076 0.00000 0.00000 0.00047 0.00047 1.51123 A18 1.85071 -0.00001 0.00000 0.00033 0.00032 1.85103 A19 2.12162 0.00001 0.00000 0.00026 0.00026 2.12188 A20 2.12191 0.00000 0.00000 -0.00010 -0.00009 2.12182 A21 2.12356 -0.00001 0.00000 -0.00017 -0.00016 2.12341 A22 1.85642 0.00001 0.00000 0.00022 0.00021 1.85664 A23 2.15457 0.00000 0.00000 0.00775 0.00775 2.16232 A24 2.30313 0.00000 0.00000 -0.00005 -0.00006 2.30307 A25 2.12357 -0.00004 0.00000 -0.00017 -0.00016 2.12340 A26 1.85680 -0.00001 0.00000 -0.00021 -0.00021 1.85659 A27 2.16710 0.00001 0.00000 -0.00762 -0.00762 2.15948 A28 2.30275 0.00006 0.00000 0.00038 0.00037 2.30313 A29 1.93368 0.00000 0.00000 0.00002 0.00002 1.93370 A30 1.69084 0.00001 0.00000 0.00188 0.00186 1.69270 A31 1.56221 0.00000 0.00000 -0.00072 -0.00071 1.56150 A32 1.91040 -0.00001 0.00000 -0.00014 -0.00015 1.91025 A33 0.87703 0.00001 0.00000 0.00185 0.00185 0.87887 A34 2.08290 0.00000 0.00000 0.00010 0.00010 2.08300 A35 1.88130 -0.00001 0.00000 -0.00057 -0.00057 1.88073 A36 2.20699 0.00001 0.00000 0.00010 0.00010 2.20709 A37 1.62080 0.00000 0.00000 -0.00511 -0.00511 1.61569 A38 2.40894 0.00000 0.00000 0.00518 0.00518 2.41411 A39 1.69398 0.00000 0.00000 -0.00199 -0.00200 1.69198 A40 1.91040 0.00000 0.00000 0.00009 0.00009 1.91049 A41 1.56082 0.00000 0.00000 0.00111 0.00112 1.56194 A42 0.88031 0.00000 0.00000 -0.00169 -0.00169 0.87861 A43 1.88043 0.00001 0.00000 0.00053 0.00053 1.88096 A44 2.08306 -0.00001 0.00000 -0.00018 -0.00019 2.08287 A45 2.20705 -0.00001 0.00000 -0.00011 -0.00011 2.20695 A46 2.41763 0.00001 0.00000 -0.00501 -0.00501 2.41262 A47 1.61240 0.00000 0.00000 0.00510 0.00510 1.61750 A48 1.93346 0.00000 0.00000 0.00006 0.00004 1.93350 A49 1.92613 0.00001 0.00000 -0.00001 0.00000 1.92613 A50 1.83124 0.00001 0.00000 0.00006 0.00006 1.83130 A51 1.93805 0.00000 0.00000 -0.00006 -0.00007 1.93798 A52 1.91759 -0.00001 0.00000 -0.00018 -0.00017 1.91742 A53 1.91453 0.00000 0.00000 0.00014 0.00014 1.91467 A54 2.03462 0.00001 0.00000 -0.00194 -0.00194 2.03267 A55 0.74132 0.00007 0.00000 -0.00102 -0.00100 0.74031 A56 2.29273 0.00006 0.00000 -0.00647 -0.00650 2.28623 A57 1.62341 0.00000 0.00000 -0.00115 -0.00114 1.62228 A58 1.92591 0.00000 0.00000 0.00026 0.00027 1.92618 A59 1.93389 0.00001 0.00000 -0.00042 -0.00044 1.93345 A60 1.83136 0.00000 0.00000 -0.00007 -0.00007 1.83129 A61 1.93769 0.00000 0.00000 0.00029 0.00028 1.93797 A62 1.91485 0.00000 0.00000 -0.00021 -0.00021 1.91464 A63 1.91732 -0.00001 0.00000 0.00013 0.00015 1.91747 A64 2.03107 0.00000 0.00000 0.00215 0.00215 2.03322 A65 0.73943 0.00001 0.00000 0.00120 0.00122 0.74066 A66 2.28063 0.00001 0.00000 0.00744 0.00740 2.28803 A67 1.62125 0.00000 0.00000 0.00124 0.00126 1.62251 D1 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00002 D2 2.97689 0.00000 0.00000 -0.00020 -0.00020 2.97669 D3 -2.97664 0.00001 0.00000 -0.00004 -0.00003 -2.97667 D4 0.00010 0.00001 0.00000 -0.00007 -0.00007 0.00003 D5 2.78560 0.00001 0.00000 -0.00089 -0.00089 2.78471 D6 0.12679 0.00000 0.00000 -0.00140 -0.00141 0.12538 D7 -1.91046 0.00001 0.00000 -0.00119 -0.00119 -1.91164 D8 -0.52255 -0.00001 0.00000 -0.00102 -0.00103 -0.52357 D9 3.10183 -0.00001 0.00000 -0.00153 -0.00154 3.10028 D10 1.06458 -0.00001 0.00000 -0.00132 -0.00132 1.06326 D11 0.52376 -0.00001 0.00000 -0.00084 -0.00083 0.52293 D12 -3.09966 0.00001 0.00000 -0.00138 -0.00136 -3.10102 D13 -1.06279 -0.00001 0.00000 -0.00115 -0.00114 -1.06393 D14 -2.78445 -0.00001 0.00000 -0.00085 -0.00085 -2.78530 D15 -0.12468 0.00001 0.00000 -0.00139 -0.00138 -0.12606 D16 1.91219 -0.00001 0.00000 -0.00116 -0.00116 1.91103 D17 -0.16431 0.00000 0.00000 0.00296 0.00296 -0.16135 D18 -2.86602 0.00000 0.00000 0.00249 0.00248 -2.86353 D19 1.81026 0.00001 0.00000 0.00325 0.00325 1.81351 D20 1.03445 0.00000 0.00000 0.00415 0.00415 1.03859 D21 -0.91468 -0.00001 0.00000 0.00440 0.00440 -0.91028 D22 3.12041 -0.00001 0.00000 0.00400 0.00399 3.12441 D23 1.48738 0.00000 0.00000 -0.00181 -0.00181 1.48557 D24 3.12728 0.00000 0.00000 0.00433 0.00433 3.13162 D25 1.17815 -0.00001 0.00000 0.00458 0.00459 1.18274 D26 -1.06994 -0.00001 0.00000 0.00418 0.00418 -1.06576 D27 -2.70297 0.00000 0.00000 -0.00162 -0.00162 -2.70459 D28 -1.25035 0.00001 0.00000 0.00450 0.00450 -1.24584 D29 3.08371 0.00000 0.00000 0.00475 0.00476 3.08847 D30 0.83562 0.00001 0.00000 0.00435 0.00435 0.83997 D31 -0.79742 0.00002 0.00000 -0.00145 -0.00145 -0.79887 D32 0.15907 0.00000 0.00000 0.00282 0.00281 0.16188 D33 2.86167 0.00001 0.00000 0.00219 0.00219 2.86386 D34 -1.81576 0.00001 0.00000 0.00286 0.00287 -1.81290 D35 -1.04088 0.00000 0.00000 0.00420 0.00420 -1.03668 D36 -3.12669 -0.00001 0.00000 0.00409 0.00409 -3.12260 D37 0.90786 -0.00001 0.00000 0.00434 0.00433 0.91219 D38 -1.48368 -0.00001 0.00000 -0.00210 -0.00210 -1.48578 D39 -3.13397 0.00001 0.00000 0.00459 0.00459 -3.12938 D40 1.06341 0.00001 0.00000 0.00448 0.00448 1.06788 D41 -1.18523 0.00000 0.00000 0.00473 0.00472 -1.18051 D42 2.70642 0.00000 0.00000 -0.00171 -0.00171 2.70471 D43 1.24354 -0.00001 0.00000 0.00431 0.00431 1.24784 D44 -0.84228 -0.00001 0.00000 0.00420 0.00419 -0.83808 D45 -3.09091 -0.00002 0.00000 0.00445 0.00444 -3.08647 D46 0.80074 -0.00002 0.00000 -0.00199 -0.00199 0.79875 D47 -1.11554 0.00000 0.00000 0.00328 0.00327 -1.11227 D48 1.03782 0.00000 0.00000 0.00354 0.00351 1.04133 D49 3.10621 0.00000 0.00000 0.00344 0.00342 3.10963 D50 -1.04370 -0.00001 0.00000 0.00213 0.00215 -1.04155 D51 1.10996 -0.00001 0.00000 0.00209 0.00210 1.11206 D52 -3.11212 -0.00001 0.00000 0.00228 0.00229 -3.10982 D53 -2.98445 0.00000 0.00000 -0.00041 -0.00042 -2.98487 D54 0.16830 0.00000 0.00000 -0.00025 -0.00025 0.16806 D55 2.26640 0.00000 0.00000 0.00038 0.00037 2.26677 D56 1.87208 -0.00001 0.00000 0.00135 0.00135 1.87343 D57 -2.78239 0.00000 0.00000 0.00161 0.00160 -2.78079 D58 -0.10052 0.00000 0.00000 0.00091 0.00091 -0.09961 D59 -1.25673 0.00000 0.00000 0.00154 0.00154 -1.25520 D60 0.37198 0.00000 0.00000 0.00179 0.00180 0.37377 D61 3.05385 0.00001 0.00000 0.00110 0.00110 3.05495 D62 -2.10530 0.00000 0.00000 0.01040 0.01039 -2.09490 D63 2.98477 0.00000 0.00000 -0.00021 -0.00020 2.98457 D64 -0.16790 0.00000 0.00000 -0.00044 -0.00044 -0.16834 D65 -2.26726 0.00000 0.00000 -0.00001 0.00000 -2.26726 D66 -1.87426 0.00000 0.00000 0.00157 0.00158 -1.87269 D67 0.09936 0.00000 0.00000 0.00102 0.00102 0.10038 D68 2.78000 0.00000 0.00000 0.00144 0.00145 2.78145 D69 1.25466 0.00000 0.00000 0.00130 0.00130 1.25596 D70 -3.05490 0.00000 0.00000 0.00075 0.00074 -3.05416 D71 -0.37426 0.00000 0.00000 0.00117 0.00117 -0.37309 D72 2.08784 -0.00001 0.00000 0.00921 0.00921 2.09705 D73 0.00391 0.00000 0.00000 -0.00501 -0.00501 -0.00110 D74 -1.81940 0.00000 0.00000 -0.00302 -0.00300 -1.82240 D75 1.82516 0.00000 0.00000 -0.00347 -0.00346 1.82169 D76 -0.89785 0.00000 0.00000 -0.00467 -0.00466 -0.90251 D77 1.82404 0.00000 0.00000 -0.00319 -0.00320 1.82084 D78 0.00072 0.00000 0.00000 -0.00119 -0.00119 -0.00047 D79 -2.63790 0.00000 0.00000 -0.00165 -0.00166 -2.63956 D80 0.92228 0.00000 0.00000 -0.00285 -0.00285 0.91943 D81 -1.81918 0.00000 0.00000 -0.00396 -0.00397 -1.82315 D82 2.64069 0.00000 0.00000 -0.00197 -0.00197 2.63872 D83 0.00207 0.00000 0.00000 -0.00243 -0.00243 -0.00037 D84 -2.72094 0.00000 0.00000 -0.00363 -0.00363 -2.72457 D85 0.90434 0.00000 0.00000 -0.00452 -0.00454 0.89980 D86 -0.91898 0.00000 0.00000 -0.00253 -0.00254 -0.92151 D87 2.72558 0.00000 0.00000 -0.00299 -0.00300 2.72259 D88 0.00258 0.00001 0.00000 -0.00419 -0.00419 -0.00161 D89 3.00151 -0.00002 0.00000 -0.01016 -0.01014 2.99137 D90 -0.56036 -0.00001 0.00000 0.00439 0.00437 -0.55599 D91 -1.76371 -0.00001 0.00000 -0.00665 -0.00664 -1.77035 D92 0.95761 0.00000 0.00000 0.00790 0.00787 0.96548 D93 1.71099 -0.00001 0.00000 -0.00633 -0.00631 1.70468 D94 -1.85088 0.00000 0.00000 0.00822 0.00820 -1.84267 D95 -2.98541 0.00000 0.00000 -0.00934 -0.00935 -2.99476 D96 0.55254 0.00000 0.00000 0.00368 0.00369 0.55624 D97 -1.70061 -0.00001 0.00000 -0.00559 -0.00560 -1.70622 D98 1.83734 -0.00001 0.00000 0.00743 0.00744 1.84478 D99 1.77434 -0.00001 0.00000 -0.00642 -0.00643 1.76791 D100 -0.97089 0.00000 0.00000 0.00660 0.00661 -0.96428 D101 0.07059 0.00001 0.00000 -0.00692 -0.00693 0.06366 D102 -0.29636 -0.00004 0.00000 -0.01138 -0.01134 -0.30770 D103 0.05838 0.00001 0.00000 -0.00238 -0.00239 0.05599 D104 -2.07619 0.00000 0.00000 -0.00691 -0.00692 -2.08311 D105 -2.44314 -0.00005 0.00000 -0.01137 -0.01133 -2.45447 D106 -2.08840 0.00000 0.00000 -0.00237 -0.00238 -2.09078 D107 2.08587 0.00001 0.00000 -0.00692 -0.00694 2.07893 D108 1.71892 -0.00004 0.00000 -0.01138 -0.01134 1.70758 D109 2.07366 0.00001 0.00000 -0.00238 -0.00240 2.07127 D110 -0.05652 0.00000 0.00000 -0.00829 -0.00827 -0.06480 D111 0.31810 -0.00001 0.00000 -0.01288 -0.01294 0.30517 D112 -0.05285 0.00000 0.00000 -0.00322 -0.00321 -0.05606 D113 2.09003 0.00000 0.00000 -0.00805 -0.00804 2.08200 D114 2.46466 0.00000 0.00000 -0.01265 -0.01270 2.45196 D115 2.09371 0.00000 0.00000 -0.00298 -0.00297 2.09074 D116 -2.07204 0.00000 0.00000 -0.00804 -0.00802 -2.08006 D117 -1.69741 0.00000 0.00000 -0.01263 -0.01268 -1.71009 D118 -2.06836 0.00000 0.00000 -0.00297 -0.00295 -2.07132 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.016422 0.001800 NO RMS Displacement 0.003259 0.001200 NO Predicted change in Energy=-6.076507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694815 -0.693008 0.232418 2 1 0 -1.211590 -1.529107 -0.192728 3 6 0 0.684308 -0.705188 0.230316 4 1 0 1.184942 -1.550279 -0.196362 5 6 0 -1.408118 0.439468 0.586851 6 1 0 -0.998293 1.132685 1.289426 7 6 0 1.418647 0.414501 0.582584 8 1 0 1.022753 1.114923 1.286000 9 8 0 2.780167 0.508675 0.566642 10 8 0 -2.767776 0.557843 0.574249 11 6 0 1.151151 0.946336 -2.112986 12 6 0 -1.140810 0.968756 -2.108645 13 8 0 -0.001284 0.404182 -2.675576 14 8 0 -2.230344 0.763613 -2.554035 15 8 0 2.234785 0.719718 -2.562277 16 6 0 0.709842 1.753075 -0.954055 17 1 0 1.351804 2.515015 -0.572515 18 6 0 -0.679467 1.766245 -0.951323 19 1 0 -1.305245 2.540143 -0.566970 20 6 0 -3.614074 -0.464457 -0.013059 21 1 0 -3.382543 -0.599474 -1.054597 22 1 0 -3.513713 -1.394683 0.531039 23 1 0 -4.617576 -0.088345 0.092872 24 6 0 3.606759 -0.528326 -0.022886 25 1 0 3.491441 -1.456715 0.521398 26 1 0 3.370143 -0.659109 -1.063817 27 1 0 4.617010 -0.169983 0.080487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070918 0.000000 3 C 1.379179 2.110033 0.000000 4 H 2.110036 2.396628 1.070919 0.000000 5 C 1.384531 2.126418 2.411556 3.361023 0.000000 6 H 2.131320 3.054082 2.707515 3.764622 1.068700 7 C 2.411621 3.361081 1.384576 2.126437 2.826878 8 H 2.707155 3.764282 2.131154 3.054015 2.618049 9 O 3.692052 4.545692 2.445241 2.714076 4.188905 10 O 2.445126 2.713913 3.691940 4.545546 1.364859 11 C 3.405284 3.923997 2.904572 3.147647 3.754449 12 C 2.905330 3.148820 3.406447 3.925746 2.759945 13 O 3.184531 3.371495 3.185113 3.372470 3.553006 14 O 3.499130 3.445315 4.290127 4.751515 3.262865 15 O 4.288201 4.748628 3.497558 3.442762 4.823513 16 C 3.060082 3.878690 2.728817 3.422275 2.930137 17 H 3.889470 4.803139 3.385232 4.086068 3.642690 18 C 2.729360 3.423152 3.060088 3.878830 2.158066 19 H 3.385988 4.087496 3.889237 4.803117 2.398900 20 C 2.938464 2.633950 4.311992 4.923735 2.458295 21 H 2.981449 2.513976 4.266317 4.743682 2.769857 22 H 2.920224 2.416957 4.264883 4.757171 2.792984 23 H 3.971542 3.709192 5.339416 5.990837 3.289867 24 C 4.312289 4.924113 2.938726 2.634327 5.143675 25 H 4.265149 4.757491 2.920533 2.417410 5.254091 26 H 4.266762 4.744257 2.981713 2.514313 5.173331 27 H 5.339674 5.991197 3.971780 3.709576 6.077006 6 7 8 9 10 6 H 0.000000 7 C 2.618590 0.000000 8 H 2.021126 1.068699 0.000000 9 O 3.897251 1.364866 1.993369 0.000000 10 O 1.993237 4.188884 3.896798 5.548166 0.000000 11 C 4.028801 2.760525 3.405585 3.166330 4.767614 12 C 3.405007 3.755094 4.028149 4.768951 3.164457 13 O 4.152828 3.554141 4.153058 4.273097 4.270650 14 O 4.052944 4.824458 5.044990 5.908370 3.180775 15 O 5.045686 3.263340 4.053942 3.183098 5.906742 16 C 2.887181 2.157648 2.350106 2.854347 3.982225 17 H 3.301608 2.398099 2.350023 2.713539 4.702821 18 C 2.350320 2.929534 2.885722 3.981805 2.854582 19 H 2.349758 3.641348 3.299140 4.701332 2.714939 20 C 3.330112 5.143505 5.067757 6.493794 1.451292 21 H 3.765564 5.173000 5.274863 6.468029 2.090564 22 H 3.645557 5.253949 5.239047 6.575482 2.090609 23 H 4.002733 6.076896 5.889373 7.436901 2.017683 24 C 5.068296 2.458323 3.330246 1.451264 6.493922 25 H 5.239520 2.793147 3.645869 2.090625 6.575639 26 H 5.275558 2.769768 3.765511 2.090500 6.468252 27 H 5.889830 3.289871 4.002865 2.017651 7.436974 11 12 13 14 15 11 C 0.000000 12 C 2.292074 0.000000 13 O 1.392316 1.392362 0.000000 14 O 3.415028 1.194797 2.261122 0.000000 15 O 1.194772 3.415031 2.261062 4.465352 0.000000 16 C 1.479426 2.318005 2.299749 3.490510 2.445333 17 H 2.207728 3.311153 3.272511 4.452596 2.821683 18 C 2.317946 1.479263 2.299608 2.445235 3.490452 19 H 3.311233 2.207500 3.272440 2.821399 4.452752 20 C 5.395128 3.544378 4.571191 3.143155 6.489217 21 H 4.905517 2.931847 3.881728 2.331069 5.963869 22 H 5.850829 4.264323 5.084826 3.977809 6.861816 23 H 6.262155 4.248770 5.405279 3.664809 7.393080 24 C 3.545864 5.397319 4.574309 6.492117 3.144587 25 H 4.265160 5.853015 5.087505 6.864908 3.978077 26 H 2.932940 4.908188 3.885212 5.967440 2.331434 27 H 4.250843 6.264304 5.408714 7.395847 3.667528 16 17 18 19 20 16 C 0.000000 17 H 1.066883 0.000000 18 C 1.389374 2.197775 0.000000 19 H 2.197700 2.657174 1.066884 0.000000 20 C 4.949664 5.818092 3.803721 3.829508 0.000000 21 H 4.721462 5.687397 3.593593 3.796069 1.075471 22 H 5.472870 6.338519 4.496867 4.643901 1.082329 23 H 5.733085 6.546275 4.476444 4.279705 1.076892 24 C 3.803155 3.827379 4.949625 5.817156 7.221122 25 H 4.496332 4.642125 5.472920 6.337792 7.194343 26 H 3.592754 3.793433 4.721689 5.686943 7.065499 27 H 4.475979 4.277521 5.732912 6.545004 8.236881 21 22 23 24 25 21 H 0.000000 22 H 1.778709 0.000000 23 H 1.761603 1.765510 0.000000 24 C 7.065396 7.194340 8.236909 0.000000 25 H 7.104244 7.005436 8.234818 1.082335 0.000000 26 H 6.752956 7.104373 8.091191 1.075467 1.778706 27 H 8.091089 8.234777 9.234955 1.076895 1.765499 26 27 26 H 0.000000 27 H 1.761634 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.688802 1.267673 -0.735667 2 1 0 1.197420 1.148152 -1.670488 3 6 0 -0.690376 1.267152 -0.735446 4 1 0 -1.199208 1.147266 -1.670104 5 6 0 1.412824 1.223623 0.443646 6 1 0 1.010189 1.652610 1.335819 7 6 0 -1.414054 1.222594 0.444111 8 1 0 -1.010937 1.651491 1.336109 9 8 0 -2.774678 1.173438 0.539742 10 8 0 2.773487 1.174680 0.538728 11 6 0 -1.145018 -1.494879 0.039811 12 6 0 1.147056 -1.493944 0.041779 13 8 0 0.001743 -1.841161 -0.669818 14 8 0 2.234131 -1.842810 -0.310498 15 8 0 -2.231219 -1.844358 -0.314466 16 6 0 -0.694963 -0.672314 1.184162 17 1 0 -1.329492 -0.569275 2.035630 18 6 0 0.694411 -0.671512 1.184994 19 1 0 1.327681 -0.567419 2.037270 20 6 0 3.609721 0.965367 -0.628812 21 1 0 3.375697 0.028794 -1.102841 22 1 0 3.501555 1.789447 -1.322085 23 1 0 4.616735 0.941093 -0.247985 24 6 0 -3.611402 0.963778 -0.627351 25 1 0 -3.503881 1.787829 -1.320770 26 1 0 -3.377259 0.027250 -1.101398 27 1 0 -4.618219 0.939220 -0.246014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0335052 0.4934616 0.3872082 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8607211834 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630727522 A.U. after 11 cycles Convg = 0.4161D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019522 -0.000001754 -0.000005633 2 1 0.000002547 0.000007155 -0.000013875 3 6 0.000023879 -0.000022298 0.000022589 4 1 0.000000234 -0.000001607 -0.000004948 5 6 -0.000084382 0.000055820 -0.000022076 6 1 -0.000001422 -0.000013466 0.000001920 7 6 0.000024262 0.000015050 -0.000041424 8 1 0.000039924 -0.000000239 0.000014514 9 8 -0.000056107 0.000017308 0.000017587 10 8 0.000037256 -0.000012231 0.000006354 11 6 0.000091988 0.000001940 -0.000010320 12 6 -0.000130746 -0.000020579 -0.000042020 13 8 0.000010907 0.000018803 0.000017956 14 8 0.000138809 0.000033416 0.000056828 15 8 -0.000087068 0.000028297 0.000043980 16 6 0.000038344 -0.000110641 -0.000012859 17 1 0.000000537 0.000005935 -0.000011293 18 6 -0.000065643 -0.000016507 -0.000009346 19 1 -0.000000144 -0.000001285 -0.000002218 20 6 0.000008867 0.000021297 0.000020442 21 1 0.000004008 -0.000012754 -0.000014746 22 1 -0.000007280 0.000000592 -0.000000678 23 1 0.000001675 0.000002620 0.000003349 24 6 -0.000003539 0.000010542 0.000015514 25 1 0.000001796 0.000004037 -0.000003673 26 1 -0.000008118 -0.000009156 -0.000028497 27 1 -0.000000107 -0.000000295 0.000002573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138809 RMS 0.000036334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125741 RMS 0.000014905 Search for a saddle point. Step number 99 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 68 75 76 78 79 80 83 84 85 86 93 95 96 97 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06156 0.00022 0.00091 0.00150 0.00254 Eigenvalues --- 0.00268 0.00680 0.00868 0.00976 0.01299 Eigenvalues --- 0.01507 0.01705 0.01933 0.02019 0.02099 Eigenvalues --- 0.02199 0.02758 0.02795 0.03288 0.03687 Eigenvalues --- 0.03811 0.04214 0.04294 0.04659 0.04764 Eigenvalues --- 0.04832 0.05106 0.05210 0.05531 0.05648 Eigenvalues --- 0.06006 0.06182 0.07369 0.08047 0.08460 Eigenvalues --- 0.09620 0.10966 0.11113 0.11712 0.12050 Eigenvalues --- 0.12306 0.12745 0.14605 0.14629 0.14979 Eigenvalues --- 0.15465 0.16556 0.16686 0.18155 0.18388 Eigenvalues --- 0.21170 0.27943 0.30119 0.32004 0.33339 Eigenvalues --- 0.34556 0.35103 0.36610 0.36834 0.39151 Eigenvalues --- 0.40042 0.40052 0.40188 0.40408 0.40580 Eigenvalues --- 0.40689 0.40786 0.40969 0.41187 0.41659 Eigenvalues --- 0.45449 0.50553 0.54688 0.72953 0.81175 Eigenvectors required to have negative eigenvalues: R8 R11 D33 D14 D5 1 -0.53290 -0.52395 -0.14819 0.14644 -0.14591 D11 D18 D8 D82 D79 1 0.14467 0.14446 -0.14053 -0.13515 0.11821 RFO step: Lambda0=4.276890425D-08 Lambda=-2.44728029D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052673 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02374 0.00000 0.00000 0.00001 0.00001 2.02375 R2 2.60627 0.00003 0.00000 0.00014 0.00014 2.60641 R3 2.61638 0.00004 0.00000 -0.00002 -0.00002 2.61636 R4 2.02374 0.00000 0.00000 0.00001 0.00001 2.02375 R5 2.61647 0.00001 0.00000 -0.00011 -0.00011 2.61636 R6 2.01955 -0.00001 0.00000 -0.00001 -0.00001 2.01953 R7 2.57921 -0.00004 0.00000 -0.00018 -0.00018 2.57903 R8 4.07815 -0.00002 0.00000 0.00005 0.00005 4.07821 R9 2.01955 -0.00001 0.00000 -0.00001 -0.00001 2.01954 R10 2.57922 -0.00005 0.00000 -0.00018 -0.00018 2.57904 R11 4.07736 -0.00001 0.00000 0.00066 0.00066 4.07803 R12 2.74249 0.00001 0.00000 -0.00001 -0.00001 2.74248 R13 2.74254 -0.00001 0.00000 -0.00008 -0.00008 2.74247 R14 2.63110 0.00000 0.00000 0.00002 0.00002 2.63112 R15 2.25779 -0.00009 0.00000 -0.00011 -0.00011 2.25769 R16 2.79571 -0.00004 0.00000 -0.00031 -0.00031 2.79540 R17 5.54245 -0.00001 0.00000 -0.00118 -0.00118 5.54127 R18 2.63118 0.00000 0.00000 -0.00002 -0.00002 2.63117 R19 2.25784 -0.00013 0.00000 -0.00018 -0.00018 2.25766 R20 2.79540 -0.00003 0.00000 -0.00004 -0.00004 2.79536 R21 5.54039 -0.00001 0.00000 0.00054 0.00054 5.54092 R22 4.40508 0.00002 0.00000 0.00060 0.00060 4.40568 R23 4.40577 0.00000 0.00000 -0.00028 -0.00028 4.40549 R24 2.01612 0.00000 0.00000 0.00000 0.00000 2.01612 R25 2.62554 0.00004 0.00000 -0.00005 -0.00005 2.62548 R26 6.78932 -0.00002 0.00000 0.00006 0.00006 6.78938 R27 2.01612 0.00000 0.00000 -0.00001 -0.00001 2.01611 R28 6.79091 -0.00002 0.00000 -0.00064 -0.00064 6.79027 R29 2.03235 0.00002 0.00000 0.00007 0.00007 2.03241 R30 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R31 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R32 2.04532 -0.00001 0.00000 -0.00001 -0.00001 2.04531 R33 2.03234 0.00001 0.00000 0.00008 0.00008 2.03242 R34 2.03504 0.00000 0.00000 -0.00001 -0.00001 2.03503 A1 2.06580 -0.00001 0.00000 -0.00010 -0.00010 2.06570 A2 2.08474 -0.00001 0.00000 -0.00005 -0.00005 2.08469 A3 2.12091 0.00002 0.00000 0.00012 0.00012 2.12103 A4 2.06580 0.00000 0.00000 -0.00008 -0.00008 2.06572 A5 2.12095 0.00000 0.00000 0.00005 0.00005 2.12100 A6 2.08471 0.00000 0.00000 -0.00001 -0.00001 2.08470 A7 2.09589 -0.00001 0.00000 -0.00009 -0.00009 2.09580 A8 2.19175 0.00001 0.00000 0.00018 0.00018 2.19193 A9 1.71779 -0.00002 0.00000 -0.00026 -0.00026 1.71753 A10 1.90904 0.00000 0.00000 0.00001 0.00001 1.90905 A11 1.51106 0.00001 0.00000 0.00010 0.00010 1.51117 A12 1.85090 0.00001 0.00000 -0.00006 -0.00006 1.85084 A13 2.09555 0.00001 0.00000 0.00026 0.00026 2.09581 A14 2.19186 0.00001 0.00000 0.00007 0.00007 2.19193 A15 1.71759 -0.00001 0.00000 -0.00012 -0.00012 1.71748 A16 1.90922 -0.00002 0.00000 -0.00023 -0.00023 1.90899 A17 1.51123 0.00001 0.00000 -0.00001 -0.00001 1.51122 A18 1.85103 0.00001 0.00000 -0.00009 -0.00009 1.85093 A19 2.12188 0.00000 0.00000 -0.00004 -0.00004 2.12184 A20 2.12182 0.00001 0.00000 0.00006 0.00006 2.12187 A21 2.12341 0.00001 0.00000 0.00006 0.00006 2.12346 A22 1.85664 -0.00001 0.00000 -0.00007 -0.00007 1.85657 A23 2.16232 0.00000 0.00000 -0.00110 -0.00110 2.16121 A24 2.30307 0.00000 0.00000 0.00001 0.00001 2.30308 A25 2.12340 0.00002 0.00000 0.00005 0.00005 2.12345 A26 1.85659 -0.00001 0.00000 -0.00001 -0.00001 1.85657 A27 2.15948 0.00001 0.00000 0.00072 0.00072 2.16020 A28 2.30313 -0.00001 0.00000 -0.00004 -0.00004 2.30309 A29 1.93370 0.00001 0.00000 0.00001 0.00001 1.93371 A30 1.69270 0.00000 0.00000 -0.00018 -0.00018 1.69252 A31 1.56150 0.00000 0.00000 -0.00003 -0.00003 1.56147 A32 1.91025 0.00001 0.00000 0.00012 0.00012 1.91037 A33 0.87887 0.00000 0.00000 -0.00010 -0.00009 0.87878 A34 2.08300 -0.00001 0.00000 -0.00008 -0.00008 2.08292 A35 1.88073 0.00001 0.00000 0.00015 0.00015 1.88088 A36 2.20709 -0.00001 0.00000 -0.00004 -0.00004 2.20704 A37 1.61569 0.00000 0.00000 0.00064 0.00064 1.61632 A38 2.41411 0.00001 0.00000 -0.00057 -0.00057 2.41355 A39 1.69198 0.00000 0.00000 0.00026 0.00026 1.69224 A40 1.91049 0.00000 0.00000 -0.00005 -0.00005 1.91044 A41 1.56194 0.00000 0.00000 -0.00032 -0.00032 1.56162 A42 0.87861 0.00000 0.00000 0.00000 0.00000 0.87861 A43 1.88096 0.00000 0.00000 -0.00009 -0.00009 1.88087 A44 2.08287 0.00000 0.00000 0.00007 0.00007 2.08294 A45 2.20695 0.00001 0.00000 0.00010 0.00010 2.20705 A46 2.41262 0.00000 0.00000 0.00028 0.00028 2.41290 A47 1.61750 0.00000 0.00000 -0.00049 -0.00049 1.61701 A48 1.93350 -0.00001 0.00000 0.00012 0.00012 1.93362 A49 1.92613 0.00000 0.00000 -0.00003 -0.00003 1.92610 A50 1.83130 0.00000 0.00000 0.00000 0.00000 1.83130 A51 1.93798 0.00000 0.00000 -0.00007 -0.00007 1.93791 A52 1.91742 0.00001 0.00000 0.00000 0.00000 1.91741 A53 1.91467 0.00000 0.00000 0.00000 0.00000 1.91466 A54 2.03267 0.00000 0.00000 0.00011 0.00011 2.03279 A55 0.74031 -0.00003 0.00000 0.00008 0.00008 0.74039 A56 2.28623 -0.00002 0.00000 0.00011 0.00011 2.28634 A57 1.62228 0.00000 0.00000 0.00002 0.00002 1.62230 A58 1.92618 0.00000 0.00000 -0.00006 -0.00006 1.92612 A59 1.93345 0.00000 0.00000 0.00011 0.00011 1.93356 A60 1.83129 0.00000 0.00000 0.00002 0.00002 1.83130 A61 1.93797 0.00000 0.00000 -0.00005 -0.00005 1.93792 A62 1.91464 0.00000 0.00000 0.00001 0.00001 1.91464 A63 1.91747 0.00001 0.00000 -0.00002 -0.00002 1.91745 A64 2.03322 -0.00001 0.00000 -0.00010 -0.00010 2.03312 A65 0.74066 -0.00002 0.00000 -0.00010 -0.00010 0.74055 A66 2.28803 -0.00002 0.00000 -0.00079 -0.00079 2.28724 A67 1.62251 0.00000 0.00000 0.00000 0.00000 1.62251 D1 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D2 2.97669 -0.00001 0.00000 -0.00031 -0.00031 2.97638 D3 -2.97667 0.00000 0.00000 0.00015 0.00015 -2.97652 D4 0.00003 -0.00001 0.00000 -0.00013 -0.00013 -0.00010 D5 2.78471 0.00001 0.00000 0.00059 0.00059 2.78530 D6 0.12538 0.00001 0.00000 0.00033 0.00033 0.12571 D7 -1.91164 0.00001 0.00000 0.00054 0.00054 -1.91110 D8 -0.52357 0.00000 0.00000 0.00041 0.00041 -0.52317 D9 3.10028 0.00001 0.00000 0.00015 0.00015 3.10043 D10 1.06326 0.00000 0.00000 0.00036 0.00036 1.06362 D11 0.52293 0.00001 0.00000 0.00020 0.00020 0.52313 D12 -3.10102 0.00000 0.00000 0.00042 0.00042 -3.10059 D13 -1.06393 0.00001 0.00000 0.00023 0.00023 -1.06369 D14 -2.78530 0.00000 0.00000 -0.00010 -0.00010 -2.78540 D15 -0.12606 -0.00001 0.00000 0.00013 0.00013 -0.12593 D16 1.91103 0.00000 0.00000 -0.00006 -0.00006 1.91097 D17 -0.16135 0.00001 0.00000 0.00003 0.00003 -0.16132 D18 -2.86353 0.00001 0.00000 -0.00017 -0.00017 -2.86370 D19 1.81351 0.00000 0.00000 -0.00027 -0.00027 1.81324 D20 1.03859 0.00001 0.00000 -0.00058 -0.00058 1.03801 D21 -0.91028 0.00001 0.00000 -0.00059 -0.00059 -0.91087 D22 3.12441 0.00001 0.00000 -0.00054 -0.00054 3.12387 D23 1.48557 0.00001 0.00000 -0.00017 -0.00017 1.48540 D24 3.13162 0.00000 0.00000 -0.00067 -0.00067 3.13095 D25 1.18274 0.00000 0.00000 -0.00067 -0.00067 1.18207 D26 -1.06576 0.00000 0.00000 -0.00062 -0.00062 -1.06638 D27 -2.70459 0.00000 0.00000 -0.00025 -0.00025 -2.70484 D28 -1.24584 0.00000 0.00000 -0.00063 -0.00063 -1.24647 D29 3.08847 0.00000 0.00000 -0.00063 -0.00063 3.08784 D30 0.83997 0.00000 0.00000 -0.00058 -0.00058 0.83938 D31 -0.79887 0.00000 0.00000 -0.00021 -0.00021 -0.79908 D32 0.16188 -0.00001 0.00000 -0.00015 -0.00015 0.16173 D33 2.86386 -0.00001 0.00000 0.00016 0.00016 2.86402 D34 -1.81290 0.00000 0.00000 0.00005 0.00005 -1.81285 D35 -1.03668 -0.00001 0.00000 -0.00072 -0.00072 -1.03740 D36 -3.12260 0.00000 0.00000 -0.00062 -0.00062 -3.12323 D37 0.91219 0.00001 0.00000 -0.00060 -0.00060 0.91159 D38 -1.48578 0.00000 0.00000 0.00023 0.00023 -1.48554 D39 -3.12938 -0.00002 0.00000 -0.00098 -0.00098 -3.13035 D40 1.06788 -0.00001 0.00000 -0.00088 -0.00088 1.06700 D41 -1.18051 -0.00001 0.00000 -0.00086 -0.00086 -1.18136 D42 2.70471 -0.00001 0.00000 -0.00003 -0.00003 2.70468 D43 1.24784 0.00000 0.00000 -0.00073 -0.00073 1.24711 D44 -0.83808 0.00001 0.00000 -0.00064 -0.00064 -0.83872 D45 -3.08647 0.00001 0.00000 -0.00061 -0.00061 -3.08708 D46 0.79875 0.00001 0.00000 0.00022 0.00022 0.79896 D47 -1.11227 0.00000 0.00000 -0.00052 -0.00052 -1.11279 D48 1.04133 -0.00001 0.00000 -0.00055 -0.00055 1.04078 D49 3.10963 0.00000 0.00000 -0.00051 -0.00051 3.10912 D50 -1.04155 0.00001 0.00000 0.00091 0.00091 -1.04064 D51 1.11206 0.00001 0.00000 0.00088 0.00088 1.11294 D52 -3.10982 0.00000 0.00000 0.00086 0.00086 -3.10896 D53 -2.98487 0.00001 0.00000 0.00024 0.00024 -2.98463 D54 0.16806 0.00000 0.00000 0.00014 0.00014 0.16820 D55 2.26677 0.00001 0.00000 0.00012 0.00012 2.26689 D56 1.87343 0.00001 0.00000 -0.00021 -0.00021 1.87322 D57 -2.78079 0.00000 0.00000 -0.00036 -0.00036 -2.78115 D58 -0.09961 -0.00001 0.00000 -0.00031 -0.00031 -0.09992 D59 -1.25520 0.00001 0.00000 -0.00033 -0.00033 -1.25552 D60 0.37377 0.00000 0.00000 -0.00047 -0.00047 0.37330 D61 3.05495 -0.00001 0.00000 -0.00043 -0.00043 3.05453 D62 -2.09490 0.00000 0.00000 -0.00132 -0.00132 -2.09622 D63 2.98457 0.00000 0.00000 -0.00002 -0.00002 2.98455 D64 -0.16834 0.00000 0.00000 0.00007 0.00007 -0.16827 D65 -2.26726 0.00000 0.00000 0.00026 0.00026 -2.26701 D66 -1.87269 -0.00001 0.00000 -0.00029 -0.00029 -1.87298 D67 0.10038 0.00000 0.00000 -0.00027 -0.00027 0.10011 D68 2.78145 0.00000 0.00000 -0.00008 -0.00008 2.78137 D69 1.25596 0.00000 0.00000 -0.00019 -0.00019 1.25577 D70 -3.05416 0.00000 0.00000 -0.00016 -0.00016 -3.05432 D71 -0.37309 0.00000 0.00000 0.00002 0.00002 -0.37307 D72 2.09705 0.00000 0.00000 0.00028 0.00028 2.09733 D73 -0.00110 0.00000 0.00000 0.00068 0.00068 -0.00042 D74 -1.82240 0.00000 0.00000 0.00044 0.00044 -1.82196 D75 1.82169 0.00000 0.00000 0.00025 0.00025 1.82195 D76 -0.90251 0.00000 0.00000 0.00086 0.00086 -0.90165 D77 1.82084 0.00001 0.00000 0.00059 0.00059 1.82143 D78 -0.00047 0.00001 0.00000 0.00035 0.00035 -0.00012 D79 -2.63956 0.00001 0.00000 0.00016 0.00016 -2.63939 D80 0.91943 0.00000 0.00000 0.00077 0.00077 0.92020 D81 -1.82315 0.00000 0.00000 0.00064 0.00064 -1.82252 D82 2.63872 0.00000 0.00000 0.00040 0.00040 2.63912 D83 -0.00037 0.00000 0.00000 0.00021 0.00021 -0.00016 D84 -2.72457 -0.00001 0.00000 0.00082 0.00082 -2.72375 D85 0.89980 0.00001 0.00000 0.00092 0.00092 0.90072 D86 -0.92151 0.00000 0.00000 0.00068 0.00068 -0.92083 D87 2.72259 0.00001 0.00000 0.00049 0.00049 2.72308 D88 -0.00161 0.00000 0.00000 0.00110 0.00110 -0.00052 D89 2.99137 0.00001 0.00000 0.00155 0.00155 2.99291 D90 -0.55599 0.00000 0.00000 -0.00043 -0.00043 -0.55642 D91 -1.77035 0.00000 0.00000 0.00097 0.00097 -1.76937 D92 0.96548 0.00000 0.00000 -0.00100 -0.00100 0.96448 D93 1.70468 0.00000 0.00000 0.00078 0.00078 1.70546 D94 -1.84267 0.00000 0.00000 -0.00120 -0.00120 -1.84388 D95 -2.99476 0.00000 0.00000 0.00064 0.00064 -2.99412 D96 0.55624 0.00000 0.00000 0.00057 0.00057 0.55680 D97 -1.70622 0.00001 0.00000 0.00021 0.00021 -1.70600 D98 1.84478 0.00001 0.00000 0.00014 0.00014 1.84492 D99 1.76791 0.00001 0.00000 0.00065 0.00065 1.76856 D100 -0.96428 0.00000 0.00000 0.00058 0.00058 -0.96370 D101 0.06366 -0.00001 0.00000 -0.00074 -0.00074 0.06292 D102 -0.30770 0.00002 0.00000 -0.00064 -0.00064 -0.30834 D103 0.05599 -0.00001 0.00000 -0.00064 -0.00064 0.05535 D104 -2.08311 -0.00001 0.00000 -0.00074 -0.00074 -2.08385 D105 -2.45447 0.00002 0.00000 -0.00064 -0.00064 -2.45511 D106 -2.09078 -0.00001 0.00000 -0.00064 -0.00064 -2.09142 D107 2.07893 -0.00001 0.00000 -0.00068 -0.00068 2.07825 D108 1.70758 0.00002 0.00000 -0.00058 -0.00058 1.70699 D109 2.07127 -0.00001 0.00000 -0.00058 -0.00058 2.07068 D110 -0.06480 0.00001 0.00000 0.00111 0.00111 -0.06369 D111 0.30517 -0.00001 0.00000 0.00190 0.00190 0.30706 D112 -0.05606 0.00001 0.00000 0.00046 0.00046 -0.05560 D113 2.08200 0.00001 0.00000 0.00107 0.00107 2.08307 D114 2.45196 -0.00001 0.00000 0.00186 0.00186 2.45382 D115 2.09074 0.00000 0.00000 0.00042 0.00042 2.09116 D116 -2.08006 0.00001 0.00000 0.00104 0.00104 -2.07902 D117 -1.71009 -0.00001 0.00000 0.00182 0.00182 -1.70827 D118 -2.07132 0.00000 0.00000 0.00038 0.00038 -2.07093 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002755 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-1.009966D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694895 -0.692948 0.232448 2 1 0 -1.211625 -1.528897 -0.193058 3 6 0 0.684302 -0.705256 0.230457 4 1 0 1.184818 -1.550294 -0.196480 5 6 0 -1.408259 0.439441 0.586994 6 1 0 -0.998292 1.132670 1.289463 7 6 0 1.418740 0.414270 0.582809 8 1 0 1.023205 1.114772 1.286337 9 8 0 2.780154 0.508499 0.566550 10 8 0 -2.767807 0.557957 0.574489 11 6 0 1.151683 0.946943 -2.112626 12 6 0 -1.140298 0.968037 -2.108889 13 8 0 -0.000305 0.404109 -2.675501 14 8 0 -2.229532 0.762321 -2.554495 15 8 0 2.235520 0.721176 -2.561708 16 6 0 0.709585 1.753190 -0.953860 17 1 0 1.351138 2.515283 -0.571935 18 6 0 -0.679701 1.765888 -0.951547 19 1 0 -1.305940 2.539505 -0.567395 20 6 0 -3.614298 -0.464135 -0.012804 21 1 0 -3.382343 -0.599842 -1.054195 22 1 0 -3.514685 -1.394161 0.531774 23 1 0 -4.617660 -0.087466 0.092452 24 6 0 3.606591 -0.528424 -0.023316 25 1 0 3.491777 -1.456708 0.521247 26 1 0 3.369395 -0.659559 -1.064114 27 1 0 4.616835 -0.169867 0.079355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070924 0.000000 3 C 1.379253 2.110045 0.000000 4 H 2.110057 2.396541 1.070925 0.000000 5 C 1.384520 2.126382 2.411692 3.361089 0.000000 6 H 2.131247 3.054067 2.707506 3.764610 1.068692 7 C 2.411666 3.361055 1.384518 2.126387 2.827113 8 H 2.707472 3.764581 2.131254 3.054086 2.618620 9 O 3.692027 4.545579 2.445149 2.714026 4.189032 10 O 2.445143 2.714000 3.692035 4.545587 1.364762 11 C 3.405652 3.924251 2.904866 3.147841 3.754838 12 C 2.905016 3.148044 3.406115 3.924979 2.760254 13 O 3.184675 3.371399 3.184960 3.371906 3.553513 14 O 3.498567 3.444154 4.289542 4.750390 3.263081 15 O 4.288867 4.749330 3.498167 3.443523 4.823984 16 C 3.059981 3.878397 2.728957 3.422349 2.930091 17 H 3.889220 4.802780 3.385318 4.086263 3.642322 18 C 2.729093 3.422552 3.060097 3.878610 2.158094 19 H 3.385539 4.086676 3.889229 4.802906 2.398615 20 C 2.938609 2.634208 4.312225 4.923921 2.458214 21 H 2.981023 2.513308 4.266034 4.743205 2.769589 22 H 2.921046 2.418185 4.265779 4.758157 2.793238 23 H 3.971687 3.709490 5.339618 5.991002 3.289751 24 C 4.312223 4.923918 2.938613 2.634234 5.143730 25 H 4.265554 4.757881 2.920813 2.417839 5.254526 26 H 4.266221 4.743441 2.981229 2.513677 5.173000 27 H 5.339619 5.991004 3.971686 3.709502 6.077064 6 7 8 9 10 6 H 0.000000 7 C 2.618683 0.000000 8 H 2.021579 1.068692 0.000000 9 O 3.897287 1.364768 1.993121 0.000000 10 O 1.993155 4.189020 3.897249 5.548187 0.000000 11 C 4.028783 2.760512 3.405528 3.165775 4.768050 12 C 3.405299 3.755072 4.028627 4.768552 3.165039 13 O 4.153037 3.553923 4.153165 4.272322 4.271437 14 O 4.053285 4.824282 5.045445 5.907816 3.181516 15 O 5.045630 3.263327 4.053650 3.182429 5.907254 16 C 2.886933 2.157998 2.350408 2.854497 3.982046 17 H 3.300945 2.398387 2.349925 2.713931 4.702246 18 C 2.350444 2.929944 2.886515 3.981989 2.854483 19 H 2.349840 3.641904 3.300167 4.701806 2.714311 20 C 3.330041 5.143716 5.068249 6.493896 1.451252 21 H 3.765373 5.172872 5.275116 6.467736 2.090637 22 H 3.645711 5.254684 5.239901 6.576194 2.090554 23 H 4.002674 6.077032 5.889831 7.436908 2.017644 24 C 5.068291 2.458202 3.330040 1.451257 6.493886 25 H 5.239823 2.793176 3.645781 2.090573 6.576025 26 H 5.275234 2.769570 3.765299 2.090604 6.467814 27 H 5.889874 3.289757 4.002659 2.017656 7.436924 11 12 13 14 15 11 C 0.000000 12 C 2.292081 0.000000 13 O 1.392326 1.392353 0.000000 14 O 3.414959 1.194703 2.261064 0.000000 15 O 1.194716 3.414986 2.261060 4.465247 0.000000 16 C 1.479264 2.317892 2.299567 3.490310 2.445139 17 H 2.207533 3.311109 3.272375 4.452484 2.821373 18 C 2.317917 1.479242 2.299573 2.445111 3.490351 19 H 3.311179 2.207522 3.272416 2.821342 4.452588 20 C 5.395829 3.544767 4.572172 3.143560 6.490165 21 H 4.906140 2.932131 3.882619 2.331386 5.964735 22 H 5.852231 4.265067 5.086379 3.978327 6.863609 23 H 6.262403 4.248769 5.405847 3.664918 7.393547 24 C 3.545207 5.396477 4.573117 6.491011 3.144005 25 H 4.265074 5.852616 5.086891 6.864229 3.978186 26 H 2.932315 4.906929 3.883662 5.965816 2.331285 27 H 4.249626 6.263211 5.407093 7.394517 3.666038 16 17 18 19 20 16 C 0.000000 17 H 1.066884 0.000000 18 C 1.389346 2.197727 0.000000 19 H 2.197723 2.657192 1.066879 0.000000 20 C 4.949554 5.817655 3.803433 3.828569 0.000000 21 H 4.721303 5.687040 3.593256 3.795250 1.075508 22 H 5.473334 6.338624 4.497031 4.643324 1.082329 23 H 5.732567 6.545400 4.475755 4.278302 1.076891 24 C 3.803198 3.827820 4.949523 5.817316 7.221184 25 H 4.496662 4.642639 5.473159 6.338212 7.194909 26 H 3.592784 3.794104 4.721296 5.686782 7.065084 27 H 4.475744 4.277732 5.732643 6.545093 8.236908 21 22 23 24 25 21 H 0.000000 22 H 1.778695 0.000000 23 H 1.761629 1.765506 0.000000 24 C 7.064915 7.195151 8.236878 0.000000 25 H 7.104207 7.006749 8.235391 1.082332 0.000000 26 H 6.752010 7.104721 8.090611 1.075508 1.778705 27 H 8.090530 8.235606 9.234873 1.076892 1.765499 26 27 26 H 0.000000 27 H 1.761654 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.689343 1.267471 -0.735605 2 1 0 1.197940 1.147425 -1.670375 3 6 0 -0.689911 1.267386 -0.735539 4 1 0 -1.198601 1.147315 -1.670256 5 6 0 1.413354 1.223442 0.443701 6 1 0 1.010621 1.652436 1.335818 7 6 0 -1.413759 1.223149 0.443858 8 1 0 -1.010958 1.652068 1.335980 9 8 0 -2.774293 1.173964 0.539364 10 8 0 2.773894 1.174260 0.539023 11 6 0 -1.145702 -1.494547 0.040495 12 6 0 1.146379 -1.494216 0.041131 13 8 0 0.000569 -1.841133 -0.669796 14 8 0 2.233094 -1.843332 -0.311690 15 8 0 -2.232153 -1.843898 -0.312954 16 6 0 -0.694751 -0.672030 1.184318 17 1 0 -1.328890 -0.568520 2.036019 18 6 0 0.694595 -0.671754 1.184636 19 1 0 1.328302 -0.567862 2.036607 20 6 0 3.610339 0.964681 -0.628268 21 1 0 3.375714 0.028512 -1.102878 22 1 0 3.503131 1.789149 -1.321230 23 1 0 4.617193 0.939386 -0.247088 24 6 0 -3.610845 0.964099 -0.627806 25 1 0 -3.503617 1.788332 -1.321048 26 1 0 -3.376296 0.027751 -1.102103 27 1 0 -4.617680 0.939029 -0.246555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0335304 0.4934633 0.3872039 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8693849321 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630727612 A.U. after 9 cycles Convg = 0.7197D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000745 -0.000003496 0.000002819 2 1 -0.000001109 -0.000000481 -0.000000222 3 6 -0.000010563 0.000000977 -0.000002367 4 1 -0.000000466 0.000000573 0.000000321 5 6 0.000019466 0.000001845 0.000001437 6 1 0.000003732 -0.000000104 0.000000130 7 6 -0.000007633 0.000007410 0.000008720 8 1 -0.000007336 -0.000001469 -0.000000421 9 8 0.000017465 -0.000002691 -0.000010162 10 8 -0.000016070 -0.000000516 -0.000005679 11 6 -0.000003068 -0.000002008 -0.000001095 12 6 0.000010293 0.000003572 0.000002986 13 8 0.000000864 -0.000009674 -0.000012088 14 8 -0.000023561 -0.000006050 -0.000010119 15 8 0.000007037 -0.000001770 -0.000002410 16 6 0.000003758 0.000011015 0.000023744 17 1 -0.000002067 0.000000884 -0.000000406 18 6 0.000008285 0.000001830 0.000000690 19 1 0.000000933 0.000001465 -0.000000178 20 6 -0.000003418 -0.000005015 -0.000002211 21 1 0.000000966 0.000004102 0.000005427 22 1 -0.000001447 -0.000000881 -0.000000190 23 1 -0.000000487 -0.000000113 0.000000361 24 6 0.000003497 -0.000003694 -0.000002544 25 1 0.000001878 0.000000703 -0.000001374 26 1 -0.000000205 0.000003274 0.000004842 27 1 0.000000004 0.000000309 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023744 RMS 0.000006640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021107 RMS 0.000003194 Search for a saddle point. Step number 100 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 68 75 76 78 79 80 83 84 85 86 93 95 96 97 98 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06085 -0.00029 0.00060 0.00165 0.00253 Eigenvalues --- 0.00271 0.00675 0.00885 0.00971 0.01256 Eigenvalues --- 0.01493 0.01712 0.01934 0.02014 0.02077 Eigenvalues --- 0.02158 0.02747 0.02781 0.03289 0.03684 Eigenvalues --- 0.03808 0.04201 0.04297 0.04657 0.04769 Eigenvalues --- 0.04835 0.05108 0.05210 0.05540 0.05647 Eigenvalues --- 0.06000 0.06186 0.07381 0.08026 0.08421 Eigenvalues --- 0.09622 0.10956 0.11118 0.11715 0.12054 Eigenvalues --- 0.12314 0.12745 0.14613 0.14635 0.14987 Eigenvalues --- 0.15468 0.16559 0.16693 0.18165 0.18400 Eigenvalues --- 0.21175 0.27990 0.30153 0.32026 0.33354 Eigenvalues --- 0.34552 0.35118 0.36613 0.36835 0.39161 Eigenvalues --- 0.40041 0.40051 0.40189 0.40409 0.40581 Eigenvalues --- 0.40690 0.40786 0.40969 0.41185 0.41664 Eigenvalues --- 0.45451 0.50555 0.54681 0.73081 0.81190 Eigenvectors required to have negative eigenvalues: R8 R11 D33 D5 D14 1 -0.53028 -0.52423 -0.14802 -0.14558 0.14513 D11 D8 D18 D82 D79 1 0.14393 -0.14034 0.14010 -0.13411 0.12103 RFO step: Lambda0=3.132103604D-11 Lambda=-2.94373249D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04327016 RMS(Int)= 0.00539829 Iteration 2 RMS(Cart)= 0.00425063 RMS(Int)= 0.00223452 Iteration 3 RMS(Cart)= 0.00004681 RMS(Int)= 0.00223405 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00223405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02375 0.00000 0.00000 0.00033 0.00033 2.02408 R2 2.60641 0.00000 0.00000 -0.00392 -0.00292 2.60350 R3 2.61636 0.00000 0.00000 0.00103 0.00205 2.61842 R4 2.02375 0.00000 0.00000 -0.00003 -0.00003 2.02372 R5 2.61636 0.00001 0.00000 0.00133 0.00136 2.61772 R6 2.01953 0.00000 0.00000 0.00090 0.00090 2.02043 R7 2.57903 0.00002 0.00000 0.00792 0.00854 2.58756 R8 4.07821 0.00000 0.00000 -0.02745 -0.02739 4.05082 R9 2.01954 0.00000 0.00000 0.00031 0.00031 2.01984 R10 2.57904 0.00002 0.00000 0.00541 0.00671 2.58575 R11 4.07803 0.00000 0.00000 0.02153 0.02310 4.10112 R12 2.74248 0.00000 0.00000 -0.00200 0.00131 2.74378 R13 2.74247 0.00000 0.00000 -0.00082 0.00011 2.74258 R14 2.63112 0.00001 0.00000 0.00609 0.00634 2.63745 R15 2.25769 0.00001 0.00000 -0.00080 0.00832 2.26601 R16 2.79540 0.00001 0.00000 0.00248 0.00601 2.80142 R17 5.54127 0.00000 0.00000 -0.06173 -0.06625 5.47503 R18 2.63117 0.00001 0.00000 -0.00247 -0.00171 2.62946 R19 2.25766 0.00002 0.00000 0.00231 0.00391 2.26157 R20 2.79536 0.00001 0.00000 0.00914 0.01006 2.80542 R21 5.54092 0.00000 0.00000 0.02368 0.02246 5.56338 R22 4.40568 0.00000 0.00000 -0.01647 -0.01488 4.39080 R23 4.40549 0.00000 0.00000 0.03093 0.03551 4.44100 R24 2.01612 0.00000 0.00000 -0.00081 -0.00081 2.01531 R25 2.62548 0.00000 0.00000 0.00236 0.00076 2.62625 R26 6.78938 0.00000 0.00000 0.04707 0.03957 6.82895 R27 2.01611 0.00000 0.00000 0.00058 0.00058 2.01669 R28 6.79027 0.00001 0.00000 -0.07533 -0.07689 6.71338 R29 2.03241 0.00000 0.00000 -0.00208 -0.00144 2.03097 R30 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R31 2.03503 0.00000 0.00000 0.00031 0.00031 2.03533 R32 2.04531 0.00000 0.00000 -0.00012 -0.00012 2.04519 R33 2.03242 0.00000 0.00000 -0.00175 -0.00139 2.03103 R34 2.03503 0.00000 0.00000 -0.00041 -0.00041 2.03462 A1 2.06570 0.00000 0.00000 0.00350 0.00290 2.06861 A2 2.08469 0.00000 0.00000 0.00016 -0.00040 2.08429 A3 2.12103 0.00000 0.00000 -0.00398 -0.00299 2.11805 A4 2.06572 0.00000 0.00000 0.00018 -0.00009 2.06563 A5 2.12100 0.00000 0.00000 0.00271 0.00275 2.12374 A6 2.08470 0.00000 0.00000 -0.00186 -0.00177 2.08293 A7 2.09580 0.00000 0.00000 -0.00143 -0.00130 2.09450 A8 2.19193 0.00000 0.00000 -0.00198 -0.00178 2.19015 A9 1.71753 0.00000 0.00000 0.00092 0.00002 1.71755 A10 1.90905 0.00000 0.00000 0.00043 0.00057 1.90963 A11 1.51117 0.00000 0.00000 0.00804 0.00828 1.51945 A12 1.85084 0.00000 0.00000 -0.00130 -0.00163 1.84921 A13 2.09581 0.00000 0.00000 -0.00455 -0.00492 2.09089 A14 2.19193 0.00000 0.00000 -0.00678 -0.00659 2.18534 A15 1.71748 0.00000 0.00000 0.01006 0.00904 1.72652 A16 1.90899 0.00000 0.00000 0.01258 0.01344 1.92244 A17 1.51122 0.00000 0.00000 -0.01138 -0.01078 1.50044 A18 1.85093 0.00000 0.00000 -0.00274 -0.00365 1.84728 A19 2.12184 0.00000 0.00000 0.00001 0.00122 2.12306 A20 2.12187 0.00000 0.00000 -0.00007 0.00031 2.12218 A21 2.12346 0.00000 0.00000 -0.00127 0.00009 2.12356 A22 1.85657 0.00000 0.00000 0.00134 0.00000 1.85657 A23 2.16121 0.00000 0.00000 -0.11001 -0.11009 2.05112 A24 2.30308 0.00000 0.00000 -0.00006 -0.00009 2.30299 A25 2.12345 0.00000 0.00000 -0.00076 -0.00021 2.12324 A26 1.85657 0.00000 0.00000 0.00281 0.00288 1.85946 A27 2.16020 0.00000 0.00000 0.07892 0.07809 2.23828 A28 2.30309 0.00000 0.00000 -0.00207 -0.00271 2.30038 A29 1.93371 0.00000 0.00000 -0.00184 -0.00132 1.93239 A30 1.69252 0.00000 0.00000 -0.02124 -0.02355 1.66897 A31 1.56147 0.00000 0.00000 0.01332 0.01458 1.57605 A32 1.91037 0.00000 0.00000 -0.00118 -0.00118 1.90919 A33 0.87878 0.00000 0.00000 -0.02115 -0.02115 0.85763 A34 2.08292 0.00000 0.00000 0.00269 0.00190 2.08482 A35 1.88088 0.00000 0.00000 -0.00008 0.00056 1.88144 A36 2.20704 0.00000 0.00000 0.00057 0.00095 2.20799 A37 1.61632 0.00000 0.00000 0.07791 0.07737 1.69369 A38 2.41355 0.00000 0.00000 -0.07899 -0.07888 2.33467 A39 1.69224 0.00000 0.00000 0.02587 0.02491 1.71715 A40 1.91044 0.00000 0.00000 -0.00034 -0.00092 1.90952 A41 1.56162 0.00000 0.00000 -0.01464 -0.01374 1.54788 A42 0.87861 0.00000 0.00000 0.01278 0.01322 0.89184 A43 1.88087 0.00000 0.00000 -0.00204 -0.00208 1.87879 A44 2.08294 0.00000 0.00000 -0.00098 -0.00085 2.08209 A45 2.20705 0.00000 0.00000 -0.00063 -0.00053 2.20652 A46 2.41290 0.00000 0.00000 0.04932 0.04900 2.46190 A47 1.61701 0.00000 0.00000 -0.05090 -0.05069 1.56632 A48 1.93362 0.00000 0.00000 -0.00213 -0.00277 1.93085 A49 1.92610 0.00000 0.00000 0.00114 0.00159 1.92770 A50 1.83130 0.00000 0.00000 -0.00082 -0.00084 1.83046 A51 1.93791 0.00000 0.00000 0.00084 0.00044 1.93835 A52 1.91741 0.00000 0.00000 0.00116 0.00186 1.91927 A53 1.91466 0.00000 0.00000 -0.00027 -0.00033 1.91433 A54 2.03279 0.00000 0.00000 0.02254 0.02245 2.05524 A55 0.74039 0.00001 0.00000 0.01465 0.01534 0.75573 A56 2.28634 0.00001 0.00000 0.05566 0.05440 2.34074 A57 1.62230 0.00000 0.00000 0.01161 0.01232 1.63462 A58 1.92612 0.00000 0.00000 -0.00285 0.00140 1.92752 A59 1.93356 0.00000 0.00000 0.00594 -0.00105 1.93251 A60 1.83130 0.00000 0.00000 -0.00053 -0.00027 1.83103 A61 1.93792 0.00000 0.00000 -0.00075 -0.00057 1.93735 A62 1.91464 0.00000 0.00000 0.00347 0.00283 1.91747 A63 1.91745 0.00000 0.00000 -0.00529 -0.00229 1.91516 A64 2.03312 0.00000 0.00000 -0.01207 -0.01389 2.01923 A65 0.74055 0.00000 0.00000 -0.00697 -0.00289 0.73767 A66 2.28724 0.00000 0.00000 -0.08915 -0.09808 2.18917 A67 1.62251 0.00000 0.00000 -0.00578 -0.00133 1.62119 D1 -0.00004 0.00000 0.00000 0.00362 0.00404 0.00400 D2 2.97638 0.00000 0.00000 0.01065 0.01013 2.98651 D3 -2.97652 0.00000 0.00000 0.00582 0.00743 -2.96909 D4 -0.00010 0.00000 0.00000 0.01285 0.01352 0.01342 D5 2.78530 0.00000 0.00000 -0.00183 -0.00137 2.78393 D6 0.12571 0.00000 0.00000 0.00589 0.00501 0.13072 D7 -1.91110 0.00000 0.00000 0.00786 0.00810 -1.90301 D8 -0.52317 0.00000 0.00000 -0.00374 -0.00449 -0.52765 D9 3.10043 0.00000 0.00000 0.00398 0.00190 3.10233 D10 1.06362 0.00000 0.00000 0.00595 0.00498 1.06860 D11 0.52313 0.00000 0.00000 0.00380 0.00479 0.52792 D12 -3.10059 0.00000 0.00000 0.01035 0.01337 -3.08722 D13 -1.06369 0.00000 0.00000 0.01193 0.01291 -1.05078 D14 -2.78540 0.00000 0.00000 0.01110 0.01110 -2.77430 D15 -0.12593 0.00000 0.00000 0.01765 0.01968 -0.10625 D16 1.91097 0.00000 0.00000 0.01923 0.01922 1.93019 D17 -0.16132 0.00000 0.00000 -0.02400 -0.02328 -0.18460 D18 -2.86370 0.00000 0.00000 -0.01660 -0.01710 -2.88080 D19 1.81324 0.00000 0.00000 -0.02512 -0.02581 1.78743 D20 1.03801 0.00000 0.00000 -0.05138 -0.05175 0.98627 D21 -0.91087 0.00000 0.00000 -0.06014 -0.06002 -0.97088 D22 3.12387 0.00000 0.00000 -0.05283 -0.05317 3.07070 D23 1.48540 0.00000 0.00000 0.00203 0.00175 1.48715 D24 3.13095 0.00000 0.00000 -0.05172 -0.05191 3.07904 D25 1.18207 0.00000 0.00000 -0.06048 -0.06018 1.12189 D26 -1.06638 0.00000 0.00000 -0.05316 -0.05334 -1.11972 D27 -2.70484 0.00000 0.00000 0.00169 0.00159 -2.70326 D28 -1.24647 0.00000 0.00000 -0.04904 -0.04902 -1.29550 D29 3.08784 0.00000 0.00000 -0.05780 -0.05729 3.03054 D30 0.83938 0.00000 0.00000 -0.05049 -0.05045 0.78893 D31 -0.79908 0.00000 0.00000 0.00437 0.00447 -0.79461 D32 0.16173 0.00000 0.00000 -0.00876 -0.00884 0.15289 D33 2.86402 0.00000 0.00000 -0.00620 -0.00467 2.85935 D34 -1.81285 0.00000 0.00000 -0.01595 -0.01392 -1.82677 D35 -1.03740 0.00000 0.00000 -0.05461 -0.05551 -1.09291 D36 -3.12323 0.00000 0.00000 -0.05788 -0.05784 3.10212 D37 0.91159 0.00000 0.00000 -0.06413 -0.06514 0.84646 D38 -1.48554 0.00000 0.00000 0.03372 0.03348 -1.45206 D39 -3.13035 0.00000 0.00000 -0.04863 -0.04915 3.10368 D40 1.06700 0.00000 0.00000 -0.05190 -0.05148 1.01552 D41 -1.18136 0.00000 0.00000 -0.05815 -0.05878 -1.24014 D42 2.70468 0.00000 0.00000 0.03971 0.03984 2.74452 D43 1.24711 0.00000 0.00000 -0.05839 -0.06000 1.18711 D44 -0.83872 0.00000 0.00000 -0.06166 -0.06233 -0.90105 D45 -3.08708 0.00000 0.00000 -0.06791 -0.06963 3.12647 D46 0.79896 0.00000 0.00000 0.02995 0.02899 0.82795 D47 -1.11279 0.00000 0.00000 -0.08887 -0.09090 -1.20369 D48 1.04078 0.00000 0.00000 -0.08769 -0.09138 0.94940 D49 3.10912 0.00000 0.00000 -0.09123 -0.09479 3.01434 D50 -1.04064 0.00000 0.00000 0.01011 0.01142 -1.02922 D51 1.11294 0.00000 0.00000 0.01049 0.01117 1.12412 D52 -3.10896 0.00000 0.00000 0.01029 0.01111 -3.09785 D53 -2.98463 0.00000 0.00000 0.00541 0.00417 -2.98045 D54 0.16820 0.00000 0.00000 0.00416 0.00399 0.17218 D55 2.26689 0.00000 0.00000 -0.00994 -0.01108 2.25581 D56 1.87322 0.00000 0.00000 -0.02324 -0.02372 1.84949 D57 -2.78115 0.00000 0.00000 -0.01951 -0.02003 -2.80118 D58 -0.09992 0.00000 0.00000 -0.01344 -0.01331 -0.11323 D59 -1.25552 0.00000 0.00000 -0.02466 -0.02394 -1.27946 D60 0.37330 0.00000 0.00000 -0.02094 -0.02025 0.35305 D61 3.05453 0.00000 0.00000 -0.01486 -0.01353 3.04100 D62 -2.09622 0.00000 0.00000 -0.16368 -0.16531 -2.26153 D63 2.98455 0.00000 0.00000 0.00819 0.00888 2.99343 D64 -0.16827 0.00000 0.00000 0.00618 0.00614 -0.16213 D65 -2.26701 0.00000 0.00000 0.01122 0.01060 -2.25641 D66 -1.87298 0.00000 0.00000 -0.02387 -0.02293 -1.89591 D67 0.10011 0.00000 0.00000 -0.01443 -0.01442 0.08569 D68 2.78137 0.00000 0.00000 -0.02153 -0.02107 2.76030 D69 1.25577 0.00000 0.00000 -0.02615 -0.02603 1.22974 D70 -3.05432 0.00000 0.00000 -0.01671 -0.01752 -3.07185 D71 -0.37307 0.00000 0.00000 -0.02381 -0.02417 -0.39723 D72 2.09733 0.00000 0.00000 -0.04809 -0.04824 2.04910 D73 -0.00042 0.00000 0.00000 0.07040 0.07124 0.07083 D74 -1.82196 0.00000 0.00000 0.04193 0.04411 -1.77785 D75 1.82195 0.00000 0.00000 0.04984 0.05152 1.87347 D76 -0.90165 0.00000 0.00000 0.07232 0.07470 -0.82695 D77 1.82143 0.00000 0.00000 0.04562 0.04418 1.86561 D78 -0.00012 0.00000 0.00000 0.01716 0.01705 0.01693 D79 -2.63939 0.00000 0.00000 0.02506 0.02446 -2.61493 D80 0.92020 0.00000 0.00000 0.04754 0.04763 0.96783 D81 -1.82252 0.00000 0.00000 0.05295 0.05182 -1.77070 D82 2.63912 0.00000 0.00000 0.02448 0.02469 2.66381 D83 -0.00016 0.00000 0.00000 0.03239 0.03210 0.03195 D84 -2.72375 0.00000 0.00000 0.05486 0.05528 -2.66847 D85 0.90072 0.00000 0.00000 0.07050 0.06795 0.96867 D86 -0.92083 0.00000 0.00000 0.04203 0.04082 -0.88001 D87 2.72308 0.00000 0.00000 0.04993 0.04823 2.77131 D88 -0.00052 0.00000 0.00000 0.07241 0.07141 0.07089 D89 2.99291 0.00000 0.00000 0.14234 0.14358 3.13649 D90 -0.55642 0.00000 0.00000 -0.07729 -0.07949 -0.63592 D91 -1.76937 0.00000 0.00000 0.09302 0.09346 -1.67591 D92 0.96448 0.00000 0.00000 -0.12661 -0.12961 0.83487 D93 1.70546 0.00000 0.00000 0.08044 0.08283 1.78829 D94 -1.84388 0.00000 0.00000 -0.13919 -0.14024 -1.98412 D95 -2.99412 0.00000 0.00000 0.08631 0.08536 -2.90876 D96 0.55680 0.00000 0.00000 -0.00475 -0.00398 0.55283 D97 -1.70600 0.00000 0.00000 0.04503 0.04315 -1.66286 D98 1.84492 0.00000 0.00000 -0.04603 -0.04619 1.79873 D99 1.76856 0.00000 0.00000 0.06188 0.06091 1.82947 D100 -0.96370 0.00000 0.00000 -0.02918 -0.02843 -0.99213 D101 0.06292 0.00000 0.00000 0.02581 0.02492 0.08783 D102 -0.30834 0.00000 0.00000 0.05543 0.05760 -0.25074 D103 0.05535 0.00000 0.00000 0.00006 -0.00089 0.05446 D104 -2.08385 0.00000 0.00000 0.02526 0.02452 -2.05933 D105 -2.45511 0.00000 0.00000 0.05488 0.05720 -2.39791 D106 -2.09142 0.00000 0.00000 -0.00049 -0.00129 -2.09271 D107 2.07825 0.00000 0.00000 0.02427 0.02339 2.10164 D108 1.70699 0.00000 0.00000 0.05389 0.05607 1.76306 D109 2.07068 0.00000 0.00000 -0.00148 -0.00242 2.06826 D110 -0.06369 0.00000 0.00000 0.14374 0.14673 0.08305 D111 0.30706 0.00000 0.00000 0.22594 0.21362 0.52068 D112 -0.05560 0.00000 0.00000 0.06535 0.06782 0.01222 D113 2.08307 0.00000 0.00000 0.14375 0.14738 2.23045 D114 2.45382 0.00000 0.00000 0.22595 0.21427 2.66809 D115 2.09116 0.00000 0.00000 0.06536 0.06847 2.15963 D116 -2.07902 0.00000 0.00000 0.14406 0.14902 -1.93000 D117 -1.70827 0.00000 0.00000 0.22626 0.21591 -1.49236 D118 -2.07093 0.00000 0.00000 0.06568 0.07011 -2.00082 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.266379 0.001800 NO RMS Displacement 0.045128 0.001200 NO Predicted change in Energy=-6.848636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703266 -0.693281 0.247011 2 1 0 -1.227018 -1.530241 -0.168244 3 6 0 0.674325 -0.708912 0.237860 4 1 0 1.170477 -1.556967 -0.188145 5 6 0 -1.409072 0.447787 0.593000 6 1 0 -0.991610 1.144425 1.288371 7 6 0 1.416898 0.406806 0.588062 8 1 0 1.026614 1.102865 1.299142 9 8 0 2.782011 0.490768 0.546694 10 8 0 -2.772811 0.570763 0.588732 11 6 0 1.198181 1.004362 -2.082761 12 6 0 -1.092642 0.914390 -2.128993 13 8 0 0.083333 0.406905 -2.672747 14 8 0 -2.163930 0.650942 -2.592888 15 8 0 2.304647 0.835172 -2.512874 16 6 0 0.692596 1.782141 -0.926434 17 1 0 1.294020 2.560807 -0.514979 18 6 0 -0.696101 1.740644 -0.961094 19 1 0 -1.361664 2.495078 -0.605087 20 6 0 -3.625697 -0.442438 -0.004823 21 1 0 -3.390004 -0.573778 -1.045148 22 1 0 -3.535808 -1.376102 0.535202 23 1 0 -4.626215 -0.057673 0.099871 24 6 0 3.591329 -0.552072 -0.057988 25 1 0 3.553026 -1.454072 0.538860 26 1 0 3.273166 -0.743735 -1.066539 27 1 0 4.593320 -0.158078 -0.061607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071100 0.000000 3 C 1.377710 2.110594 0.000000 4 H 2.108608 2.397726 1.070908 0.000000 5 C 1.385607 2.127259 2.409278 3.359062 0.000000 6 H 2.131839 3.054665 2.704398 3.761946 1.069167 7 C 2.412800 3.363695 1.385238 2.125942 2.826272 8 H 2.706585 3.763685 2.129075 3.050807 2.619223 9 O 3.693093 4.546199 2.444780 2.707443 4.191559 10 O 2.448999 2.716009 3.693701 4.547559 1.369279 11 C 3.453307 3.996395 2.931725 3.186023 3.777201 12 C 2.895101 3.136688 3.370352 3.872493 2.779765 13 O 3.217783 3.426673 3.172688 3.348420 3.590828 14 O 3.464895 3.393267 4.232969 4.666468 3.280391 15 O 4.358976 4.854393 3.550870 3.523214 4.856772 16 C 3.074593 3.902774 2.749774 3.452982 2.916538 17 H 3.893439 4.817938 3.412015 4.132571 3.605438 18 C 2.717271 3.407223 3.052193 3.867273 2.143599 19 H 3.365293 4.051192 3.888620 4.796317 2.372565 20 C 2.943968 2.638879 4.315101 4.927379 2.462381 21 H 2.983708 2.522358 4.264169 4.743321 2.766083 22 H 2.927899 2.418492 4.273029 4.764982 2.802305 23 H 3.976831 3.714147 5.342180 5.994371 3.293733 24 C 4.307727 4.917869 2.936160 2.624363 5.140770 25 H 4.333589 4.832661 2.988776 2.493123 5.314359 26 H 4.188074 4.655876 2.908030 2.419550 5.108536 27 H 5.332496 5.980848 3.968831 3.699832 6.068303 6 7 8 9 10 6 H 0.000000 7 C 2.614465 0.000000 8 H 2.018681 1.068856 0.000000 9 O 3.900970 1.368317 2.005557 0.000000 10 O 1.997813 4.192916 3.901723 5.555557 0.000000 11 C 4.022354 2.745580 3.387684 3.112286 4.805587 12 C 3.426587 3.733340 4.034709 4.727757 3.213577 13 O 4.170119 3.522964 4.141260 4.201749 4.338393 14 O 4.084364 4.795871 5.052890 5.860457 3.240351 15 O 5.040874 3.253829 4.029453 3.115677 5.955708 16 C 2.854575 2.170221 2.350782 2.864159 3.971425 17 H 3.237640 2.423121 2.342677 2.761580 4.660211 18 C 2.345825 2.940030 2.912589 3.991601 2.843116 19 H 2.355077 3.674901 3.356817 4.744882 2.668245 20 C 3.336000 5.147863 5.072700 6.498751 1.451309 21 H 3.761625 5.170612 5.273835 6.462274 2.088172 22 H 3.659680 5.264110 5.248292 6.587880 2.091725 23 H 4.008482 6.080567 5.894029 7.441925 2.017182 24 C 5.068936 2.462718 3.340416 1.451948 6.494712 25 H 5.288446 2.833430 3.674059 2.092111 6.642187 26 H 5.224850 2.739923 3.748782 2.089916 6.404815 27 H 5.891554 3.291021 4.020324 2.017889 7.430615 11 12 13 14 15 11 C 0.000000 12 C 2.293056 0.000000 13 O 1.395680 1.391448 0.000000 14 O 3.418907 1.196771 2.261885 0.000000 15 O 1.199120 3.419827 2.267864 4.473089 0.000000 16 C 1.482447 2.320822 2.304796 3.495200 2.451989 17 H 2.211255 3.318417 3.280400 4.463487 2.826794 18 C 2.321326 1.484563 2.305674 2.450454 3.497483 19 H 3.310372 2.212067 3.274707 2.827689 4.453850 20 C 5.448014 3.573436 4.647161 3.167069 6.564419 21 H 4.961714 2.944016 3.959152 2.323509 6.047182 22 H 5.910244 4.279409 5.154437 3.971889 6.949202 23 H 6.309944 4.289391 5.484805 3.716979 7.460594 24 C 3.499907 5.327209 4.479133 6.402809 3.099429 25 H 4.296753 5.857412 5.080986 6.850001 4.013997 26 H 2.897259 4.789412 3.752187 5.816947 2.350077 27 H 4.118653 6.144464 5.241874 7.261014 3.497611 16 17 18 19 20 16 C 0.000000 17 H 1.066455 0.000000 18 C 1.389749 2.198242 0.000000 19 H 2.198074 2.658026 1.067186 0.000000 20 C 4.944267 5.786480 3.776617 3.757015 0.000000 21 H 4.715090 5.660988 3.552566 3.704820 1.074746 22 H 5.476338 6.318969 4.474030 4.584015 1.082329 23 H 5.720837 6.502589 4.450324 4.203665 1.077052 24 C 3.821702 3.895701 4.945119 5.840941 7.218055 25 H 4.560945 4.725773 5.523690 6.407697 7.270011 26 H 3.613726 3.891174 4.683838 5.673138 6.986582 27 H 4.441624 4.299217 5.691415 6.541900 8.224131 21 22 23 24 25 21 H 0.000000 22 H 1.778338 0.000000 23 H 1.762286 1.765435 0.000000 24 C 7.050813 7.199095 8.233917 0.000000 25 H 7.175629 7.089263 8.309189 1.082265 0.000000 26 H 6.665371 7.023359 8.014450 1.074773 1.777697 27 H 8.054416 8.241510 9.221497 1.076676 1.767024 26 27 26 H 0.000000 27 H 1.759457 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.736379 1.267925 -0.727827 2 1 0 1.253455 1.150135 -1.658425 3 6 0 -0.641173 1.285950 -0.738346 4 1 0 -1.144037 1.177602 -1.677618 5 6 0 1.447486 1.199165 0.459399 6 1 0 1.041314 1.626255 1.351440 7 6 0 -1.378175 1.252166 0.434075 8 1 0 -0.976452 1.681703 1.326582 9 8 0 -2.743803 1.206177 0.506457 10 8 0 2.810942 1.132631 0.566577 11 6 0 -1.203428 -1.467148 0.097914 12 6 0 1.086351 -1.516001 -0.014465 13 8 0 -0.098259 -1.839171 -0.668979 14 8 0 2.149952 -1.880901 -0.424175 15 8 0 -2.316757 -1.798115 -0.200161 16 6 0 -0.679139 -0.647600 1.216444 17 1 0 -1.273925 -0.512583 2.091274 18 6 0 0.708813 -0.687847 1.158374 19 1 0 1.379941 -0.616569 1.985051 20 6 0 3.654227 0.901081 -0.591677 21 1 0 3.401538 -0.030746 -1.063826 22 1 0 3.573432 1.724884 -1.288998 23 1 0 4.656234 0.854782 -0.199401 24 6 0 -3.562674 0.999919 -0.674670 25 1 0 -3.514369 1.864597 -1.323745 26 1 0 -3.261045 0.109694 -1.195876 27 1 0 -4.564686 0.879613 -0.299530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0340988 0.4927486 0.3873426 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.2319883575 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630464678 A.U. after 14 cycles Convg = 0.6731D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451503 0.000528635 -0.000205274 2 1 0.000161343 0.000086969 0.000007453 3 6 0.001578637 -0.000221400 0.000170397 4 1 -0.000064836 -0.000079700 0.000076674 5 6 -0.002964173 0.000347099 -0.001206319 6 1 -0.000620414 -0.000165394 -0.000017188 7 6 0.001852124 -0.001157655 -0.001364400 8 1 0.001744318 0.000222184 0.000246361 9 8 -0.003327666 0.000602319 0.001253251 10 8 0.002912130 0.000263837 0.000817636 11 6 0.006361468 0.000415999 -0.001097154 12 6 -0.002452193 -0.000564474 -0.000368868 13 8 0.000503364 0.001521765 0.001549319 14 8 0.003471543 0.001007778 0.001439788 15 8 -0.008526386 0.001041264 0.003156968 16 6 0.000853878 -0.003328760 -0.003448135 17 1 0.000155277 0.000057859 -0.000124819 18 6 -0.000719123 -0.001062308 0.000108044 19 1 -0.000025622 0.000091456 -0.000384049 20 6 0.000188459 0.000144815 0.000395519 21 1 -0.000020594 -0.000093155 -0.000662442 22 1 0.000036922 0.000021157 0.000009588 23 1 -0.000005713 -0.000138078 -0.000012033 24 6 -0.000988119 0.000843603 0.000202263 25 1 -0.000557826 0.000262589 0.000194886 26 1 0.000921509 -0.000524851 -0.000686844 27 1 -0.000016803 -0.000123555 -0.000050621 ------------------------------------------------------------------- Cartesian Forces: Max 0.008526386 RMS 0.001678120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007317646 RMS 0.000763526 Search for a saddle point. Step number 101 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 44 45 48 50 61 74 77 78 94 95 96 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06101 0.00027 0.00077 0.00145 0.00227 Eigenvalues --- 0.00267 0.00654 0.00875 0.00968 0.01264 Eigenvalues --- 0.01509 0.01705 0.01935 0.02008 0.02069 Eigenvalues --- 0.02153 0.02744 0.02773 0.03301 0.03672 Eigenvalues --- 0.03817 0.04190 0.04302 0.04679 0.04779 Eigenvalues --- 0.04841 0.05151 0.05219 0.05543 0.05678 Eigenvalues --- 0.06002 0.06207 0.07384 0.08052 0.08428 Eigenvalues --- 0.09627 0.10919 0.11134 0.11700 0.12170 Eigenvalues --- 0.12320 0.12765 0.14611 0.14669 0.15005 Eigenvalues --- 0.15486 0.16566 0.16743 0.18284 0.18415 Eigenvalues --- 0.21185 0.28122 0.30094 0.31954 0.33376 Eigenvalues --- 0.34484 0.35102 0.36624 0.36751 0.39185 Eigenvalues --- 0.40041 0.40050 0.40189 0.40410 0.40580 Eigenvalues --- 0.40690 0.40787 0.40970 0.41184 0.41665 Eigenvalues --- 0.45480 0.50585 0.54677 0.73305 0.81269 Eigenvectors required to have negative eigenvalues: R8 R11 D33 D5 D14 1 0.52951 0.52367 0.14620 0.14496 -0.14416 D11 D8 D18 D82 D79 1 -0.14396 0.13996 -0.13980 0.13362 -0.12197 RFO step: Lambda0=1.514856581D-05 Lambda=-5.25975937D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02180227 RMS(Int)= 0.00083789 Iteration 2 RMS(Cart)= 0.00072392 RMS(Int)= 0.00045936 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00045936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02408 -0.00015 0.00000 -0.00028 -0.00028 2.02380 R2 2.60350 0.00096 0.00000 0.00380 0.00401 2.60750 R3 2.61842 0.00025 0.00000 -0.00162 -0.00139 2.61703 R4 2.02372 0.00000 0.00000 -0.00001 -0.00001 2.02371 R5 2.61772 -0.00047 0.00000 -0.00272 -0.00273 2.61499 R6 2.02043 -0.00036 0.00000 -0.00091 -0.00091 2.01953 R7 2.58756 -0.00252 0.00000 -0.00951 -0.00942 2.57814 R8 4.05082 -0.00029 0.00000 0.01454 0.01449 4.06530 R9 2.01984 -0.00033 0.00000 -0.00060 -0.00060 2.01924 R10 2.58575 -0.00350 0.00000 -0.01009 -0.00973 2.57601 R11 4.10112 0.00032 0.00000 -0.00830 -0.00794 4.09319 R12 2.74378 -0.00009 0.00000 -0.00277 -0.00206 2.74172 R13 2.74258 0.00040 0.00000 0.00132 0.00141 2.74399 R14 2.63745 -0.00139 0.00000 -0.00393 -0.00394 2.63351 R15 2.26601 -0.00732 0.00000 -0.01204 -0.01019 2.25582 R16 2.80142 -0.00277 0.00000 -0.01277 -0.01197 2.78945 R17 5.47503 -0.00085 0.00000 0.05865 0.05761 5.53263 R18 2.62946 -0.00099 0.00000 -0.00217 -0.00211 2.62734 R19 2.26157 -0.00315 0.00000 -0.00353 -0.00345 2.25812 R20 2.80542 -0.00199 0.00000 -0.00792 -0.00782 2.79759 R21 5.56338 -0.00048 0.00000 -0.02413 -0.02428 5.53910 R22 4.39080 0.00047 0.00000 -0.01062 -0.01050 4.38030 R23 4.44100 0.00081 0.00000 0.00283 0.00386 4.44486 R24 2.01531 0.00008 0.00000 0.00058 0.00058 2.01589 R25 2.62625 -0.00006 0.00000 -0.00116 -0.00140 2.62485 R26 6.82895 -0.00148 0.00000 0.01045 0.00893 6.83788 R27 2.01669 -0.00005 0.00000 -0.00028 -0.00028 2.01641 R28 6.71338 -0.00085 0.00000 0.01049 0.01042 6.72380 R29 2.03097 0.00029 0.00000 0.00142 0.00151 2.03249 R30 2.04531 -0.00001 0.00000 -0.00020 -0.00020 2.04510 R31 2.03533 -0.00005 0.00000 -0.00021 -0.00021 2.03512 R32 2.04519 -0.00009 0.00000 -0.00002 -0.00002 2.04517 R33 2.03103 0.00013 0.00000 0.00257 0.00261 2.03364 R34 2.03462 -0.00006 0.00000 0.00014 0.00014 2.03476 A1 2.06861 -0.00033 0.00000 -0.00291 -0.00304 2.06556 A2 2.08429 -0.00016 0.00000 -0.00004 -0.00019 2.08410 A3 2.11805 0.00051 0.00000 0.00346 0.00371 2.12176 A4 2.06563 0.00000 0.00000 -0.00066 -0.00071 2.06492 A5 2.12374 -0.00021 0.00000 -0.00197 -0.00197 2.12178 A6 2.08293 0.00020 0.00000 0.00211 0.00214 2.08506 A7 2.09450 0.00000 0.00000 -0.00073 -0.00069 2.09381 A8 2.19015 0.00033 0.00000 0.00445 0.00450 2.19464 A9 1.71755 -0.00037 0.00000 -0.00265 -0.00290 1.71465 A10 1.90963 -0.00040 0.00000 -0.00264 -0.00263 1.90699 A11 1.51945 0.00016 0.00000 -0.00507 -0.00499 1.51446 A12 1.84921 0.00037 0.00000 0.00413 0.00413 1.85334 A13 2.09089 0.00054 0.00000 0.00794 0.00784 2.09873 A14 2.18534 0.00034 0.00000 0.00655 0.00655 2.19189 A15 1.72652 -0.00025 0.00000 -0.00609 -0.00640 1.72012 A16 1.92244 -0.00094 0.00000 -0.01412 -0.01395 1.90849 A17 1.50044 0.00019 0.00000 0.00532 0.00552 1.50596 A18 1.84728 0.00019 0.00000 0.00034 0.00035 1.84763 A19 2.12306 -0.00012 0.00000 -0.00120 -0.00111 2.12195 A20 2.12218 0.00005 0.00000 0.00051 0.00055 2.12273 A21 2.12356 0.00010 0.00000 0.00018 0.00061 2.12417 A22 1.85657 -0.00036 0.00000 -0.00079 -0.00110 1.85547 A23 2.05112 -0.00037 0.00000 0.04947 0.04949 2.10061 A24 2.30299 0.00026 0.00000 0.00061 0.00048 2.30348 A25 2.12324 0.00042 0.00000 0.00142 0.00141 2.12465 A26 1.85946 -0.00047 0.00000 -0.00215 -0.00212 1.85734 A27 2.23828 -0.00004 0.00000 -0.02362 -0.02379 2.21449 A28 2.30038 0.00005 0.00000 0.00080 0.00076 2.30115 A29 1.93239 0.00065 0.00000 0.00131 0.00148 1.93387 A30 1.66897 -0.00022 0.00000 0.01131 0.01081 1.67978 A31 1.57605 -0.00006 0.00000 -0.01083 -0.01060 1.56545 A32 1.90919 0.00025 0.00000 0.00330 0.00335 1.91255 A33 0.85763 -0.00032 0.00000 0.00817 0.00809 0.86572 A34 2.08482 -0.00034 0.00000 -0.00223 -0.00235 2.08247 A35 1.88144 0.00037 0.00000 0.00213 0.00222 1.88365 A36 2.20799 -0.00006 0.00000 -0.00092 -0.00085 2.20714 A37 1.69369 0.00006 0.00000 -0.03809 -0.03822 1.65548 A38 2.33467 -0.00003 0.00000 0.03870 0.03876 2.37343 A39 1.71715 -0.00010 0.00000 -0.00849 -0.00863 1.70851 A40 1.90952 0.00016 0.00000 -0.00069 -0.00083 1.90869 A41 1.54788 -0.00003 0.00000 0.00642 0.00658 1.55446 A42 0.89184 -0.00022 0.00000 -0.00197 -0.00192 0.88992 A43 1.87879 -0.00017 0.00000 -0.00041 -0.00042 1.87837 A44 2.08209 -0.00006 0.00000 -0.00006 -0.00002 2.08207 A45 2.20652 0.00022 0.00000 0.00124 0.00123 2.20775 A46 2.46190 -0.00032 0.00000 -0.01548 -0.01556 2.44634 A47 1.56632 0.00013 0.00000 0.01612 0.01619 1.58251 A48 1.93085 -0.00017 0.00000 -0.00070 -0.00071 1.93014 A49 1.92770 0.00002 0.00000 -0.00038 -0.00037 1.92733 A50 1.83046 0.00013 0.00000 0.00135 0.00135 1.83180 A51 1.93835 -0.00004 0.00000 0.00033 0.00027 1.93861 A52 1.91927 0.00010 0.00000 0.00000 0.00008 1.91935 A53 1.91433 -0.00004 0.00000 -0.00057 -0.00057 1.91377 A54 2.05524 -0.00033 0.00000 -0.00180 -0.00183 2.05341 A55 0.75573 -0.00090 0.00000 -0.00431 -0.00429 0.75144 A56 2.34074 -0.00084 0.00000 -0.00719 -0.00724 2.33350 A57 1.63462 -0.00004 0.00000 0.00155 0.00156 1.63618 A58 1.92752 -0.00025 0.00000 -0.00486 -0.00401 1.92351 A59 1.93251 0.00014 0.00000 0.00917 0.00747 1.93998 A60 1.83103 -0.00007 0.00000 0.00020 0.00043 1.83147 A61 1.93735 -0.00001 0.00000 -0.00226 -0.00199 1.93536 A62 1.91747 0.00013 0.00000 -0.00124 -0.00140 1.91607 A63 1.91516 0.00006 0.00000 -0.00089 -0.00041 1.91475 A64 2.01923 -0.00068 0.00000 -0.00571 -0.00624 2.01300 A65 0.73767 -0.00173 0.00000 -0.00673 -0.00592 0.73174 A66 2.18917 -0.00128 0.00000 0.03695 0.03435 2.22352 A67 1.62119 -0.00026 0.00000 -0.01147 -0.01047 1.61072 D1 0.00400 0.00009 0.00000 -0.00021 -0.00012 0.00389 D2 2.98651 0.00003 0.00000 -0.00378 -0.00379 2.98271 D3 -2.96909 0.00001 0.00000 -0.00364 -0.00334 -2.97243 D4 0.01342 -0.00005 0.00000 -0.00721 -0.00702 0.00640 D5 2.78393 -0.00004 0.00000 0.00479 0.00489 2.78882 D6 0.13072 0.00027 0.00000 0.00274 0.00262 0.13334 D7 -1.90301 -0.00007 0.00000 -0.00278 -0.00272 -1.90573 D8 -0.52765 0.00003 0.00000 0.00798 0.00789 -0.51976 D9 3.10233 0.00033 0.00000 0.00593 0.00562 3.10795 D10 1.06860 0.00000 0.00000 0.00041 0.00028 1.06888 D11 0.52792 0.00035 0.00000 -0.00154 -0.00138 0.52654 D12 -3.08722 -0.00003 0.00000 -0.00415 -0.00372 -3.09093 D13 -1.05078 0.00018 0.00000 -0.00552 -0.00536 -1.05615 D14 -2.77430 0.00027 0.00000 -0.00540 -0.00536 -2.77966 D15 -0.10625 -0.00011 0.00000 -0.00801 -0.00769 -0.11394 D16 1.93019 0.00010 0.00000 -0.00938 -0.00934 1.92084 D17 -0.18460 0.00008 0.00000 -0.00393 -0.00377 -0.18838 D18 -2.88080 0.00028 0.00000 -0.00601 -0.00606 -2.88687 D19 1.78743 0.00010 0.00000 -0.00113 -0.00126 1.78617 D20 0.98627 0.00018 0.00000 0.02190 0.02177 1.00804 D21 -0.97088 0.00037 0.00000 0.02630 0.02625 -0.94463 D22 3.07070 0.00010 0.00000 0.02236 0.02226 3.09296 D23 1.48715 -0.00010 0.00000 0.00675 0.00669 1.49385 D24 3.07904 0.00019 0.00000 0.02038 0.02032 3.09936 D25 1.12189 0.00038 0.00000 0.02478 0.02480 1.14669 D26 -1.11972 0.00012 0.00000 0.02084 0.02081 -1.09890 D27 -2.70326 -0.00008 0.00000 0.00523 0.00524 -2.69802 D28 -1.29550 -0.00017 0.00000 0.01638 0.01633 -1.27916 D29 3.03054 0.00002 0.00000 0.02078 0.02081 3.05135 D30 0.78893 -0.00024 0.00000 0.01684 0.01682 0.80576 D31 -0.79461 -0.00044 0.00000 0.00123 0.00125 -0.79336 D32 0.15289 -0.00009 0.00000 -0.00833 -0.00810 0.14480 D33 2.85935 -0.00013 0.00000 -0.00617 -0.00578 2.85356 D34 -1.82677 -0.00013 0.00000 -0.00431 -0.00367 -1.83043 D35 -1.09291 -0.00019 0.00000 0.02149 0.02130 -1.07161 D36 3.10212 0.00017 0.00000 0.02429 0.02430 3.12642 D37 0.84646 0.00018 0.00000 0.02930 0.02910 0.87555 D38 -1.45206 0.00034 0.00000 -0.01793 -0.01804 -1.47010 D39 3.10368 -0.00077 0.00000 0.01276 0.01266 3.11634 D40 1.01552 -0.00041 0.00000 0.01556 0.01566 1.03118 D41 -1.24014 -0.00039 0.00000 0.02056 0.02046 -1.21968 D42 2.74452 -0.00024 0.00000 -0.02666 -0.02668 2.71785 D43 1.18711 0.00015 0.00000 0.02596 0.02563 1.21273 D44 -0.90105 0.00051 0.00000 0.02877 0.02863 -0.87243 D45 3.12647 0.00053 0.00000 0.03377 0.03343 -3.12329 D46 0.82795 0.00068 0.00000 -0.01345 -0.01371 0.81424 D47 -1.20369 -0.00017 0.00000 0.05666 0.05653 -1.14716 D48 0.94940 -0.00027 0.00000 0.05676 0.05637 1.00577 D49 3.01434 -0.00016 0.00000 0.06046 0.05995 3.07429 D50 -1.02922 0.00021 0.00000 -0.00705 -0.00688 -1.03610 D51 1.12412 0.00006 0.00000 -0.00737 -0.00729 1.11682 D52 -3.09785 0.00010 0.00000 -0.00747 -0.00739 -3.10524 D53 -2.98045 -0.00011 0.00000 -0.00126 -0.00147 -2.98192 D54 0.17218 0.00003 0.00000 -0.00148 -0.00147 0.17071 D55 2.25581 0.00016 0.00000 0.00791 0.00773 2.26354 D56 1.84949 0.00022 0.00000 0.01298 0.01295 1.86244 D57 -2.80118 -0.00002 0.00000 0.00663 0.00654 -2.79464 D58 -0.11323 -0.00005 0.00000 0.00453 0.00453 -0.10870 D59 -1.27946 0.00039 0.00000 0.01273 0.01295 -1.26652 D60 0.35305 0.00015 0.00000 0.00638 0.00653 0.35959 D61 3.04100 0.00011 0.00000 0.00428 0.00453 3.04553 D62 -2.26153 -0.00018 0.00000 0.08046 0.07959 -2.18194 D63 2.99343 -0.00005 0.00000 -0.00638 -0.00632 2.98711 D64 -0.16213 0.00004 0.00000 -0.00175 -0.00182 -0.16395 D65 -2.25641 0.00009 0.00000 -0.00507 -0.00527 -2.26168 D66 -1.89591 -0.00022 0.00000 0.00894 0.00914 -1.88677 D67 0.08569 -0.00014 0.00000 0.00457 0.00459 0.09028 D68 2.76030 -0.00011 0.00000 0.00634 0.00643 2.76673 D69 1.22974 -0.00010 0.00000 0.01422 0.01428 1.24402 D70 -3.07185 -0.00003 0.00000 0.00986 0.00973 -3.06211 D71 -0.39723 0.00001 0.00000 0.01163 0.01157 -0.38566 D72 2.04910 -0.00025 0.00000 0.00036 0.00028 2.04937 D73 0.07083 -0.00002 0.00000 -0.03086 -0.03065 0.04018 D74 -1.77785 0.00010 0.00000 -0.02066 -0.02023 -1.79808 D75 1.87347 0.00018 0.00000 -0.02209 -0.02176 1.85171 D76 -0.82695 -0.00003 0.00000 -0.03496 -0.03447 -0.86142 D77 1.86561 -0.00001 0.00000 -0.01574 -0.01598 1.84963 D78 0.01693 0.00012 0.00000 -0.00554 -0.00556 0.01137 D79 -2.61493 0.00019 0.00000 -0.00697 -0.00709 -2.62203 D80 0.96783 -0.00002 0.00000 -0.01983 -0.01980 0.94803 D81 -1.77070 -0.00013 0.00000 -0.01838 -0.01857 -1.78927 D82 2.66381 0.00000 0.00000 -0.00818 -0.00816 2.65565 D83 0.03195 0.00007 0.00000 -0.00961 -0.00969 0.02226 D84 -2.66847 -0.00014 0.00000 -0.02247 -0.02240 -2.69087 D85 0.96867 -0.00023 0.00000 -0.02826 -0.02876 0.93991 D86 -0.88001 -0.00010 0.00000 -0.01806 -0.01835 -0.89836 D87 2.77131 -0.00003 0.00000 -0.01950 -0.01987 2.75144 D88 0.07089 -0.00024 0.00000 -0.03236 -0.03259 0.03831 D89 3.13649 -0.00014 0.00000 -0.06404 -0.06386 3.07263 D90 -0.63592 0.00016 0.00000 0.04213 0.04176 -0.59415 D91 -1.67591 -0.00033 0.00000 -0.04323 -0.04320 -1.71912 D92 0.83487 -0.00004 0.00000 0.06294 0.06242 0.89729 D93 1.78829 -0.00024 0.00000 -0.03681 -0.03635 1.75194 D94 -1.98412 0.00006 0.00000 0.06936 0.06927 -1.91485 D95 -2.90876 -0.00019 0.00000 -0.02525 -0.02521 -2.93397 D96 0.55283 -0.00024 0.00000 -0.00926 -0.00920 0.54363 D97 -1.66286 0.00018 0.00000 -0.01013 -0.01037 -1.67323 D98 1.79873 0.00014 0.00000 0.00587 0.00564 1.80437 D99 1.82947 -0.00004 0.00000 -0.02045 -0.02053 1.80894 D100 -0.99213 -0.00008 0.00000 -0.00446 -0.00452 -0.99665 D101 0.08783 -0.00031 0.00000 0.00344 0.00336 0.09119 D102 -0.25074 0.00036 0.00000 -0.00639 -0.00630 -0.25705 D103 0.05446 -0.00024 0.00000 0.00518 0.00511 0.05957 D104 -2.05933 -0.00020 0.00000 0.00418 0.00414 -2.05519 D105 -2.39791 0.00047 0.00000 -0.00564 -0.00552 -2.40343 D106 -2.09271 -0.00012 0.00000 0.00593 0.00589 -2.08681 D107 2.10164 -0.00019 0.00000 0.00467 0.00463 2.10627 D108 1.76306 0.00048 0.00000 -0.00515 -0.00503 1.75803 D109 2.06826 -0.00012 0.00000 0.00642 0.00638 2.07464 D110 0.08305 0.00058 0.00000 -0.07630 -0.07549 0.00755 D111 0.52068 -0.00135 0.00000 -0.10853 -0.11081 0.40987 D112 0.01222 0.00045 0.00000 -0.03804 -0.03767 -0.02544 D113 2.23045 0.00035 0.00000 -0.07766 -0.07677 2.15368 D114 2.66809 -0.00158 0.00000 -0.10989 -0.11209 2.55600 D115 2.15963 0.00022 0.00000 -0.03939 -0.03894 2.12069 D116 -1.93000 0.00054 0.00000 -0.08131 -0.08011 -2.01010 D117 -1.49236 -0.00138 0.00000 -0.11354 -0.11543 -1.60779 D118 -2.00082 0.00041 0.00000 -0.04304 -0.04228 -2.04310 Item Value Threshold Converged? Maximum Force 0.007318 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.148922 0.001800 NO RMS Displacement 0.021706 0.001200 NO Predicted change in Energy=-2.928397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697934 -0.693752 0.239086 2 1 0 -1.217747 -1.530725 -0.180680 3 6 0 0.681797 -0.708424 0.231321 4 1 0 1.178305 -1.554810 -0.197565 5 6 0 -1.408919 0.441215 0.591529 6 1 0 -0.992368 1.137511 1.287050 7 6 0 1.420145 0.407986 0.582528 8 1 0 1.033422 1.108017 1.291172 9 8 0 2.779670 0.502222 0.550360 10 8 0 -2.767862 0.561904 0.593022 11 6 0 1.175455 0.980699 -2.096688 12 6 0 -1.115532 0.934792 -2.122199 13 8 0 0.045331 0.406210 -2.675387 14 8 0 -2.193925 0.697835 -2.579161 15 8 0 2.269802 0.790139 -2.533812 16 6 0 0.696367 1.765705 -0.942068 17 1 0 1.315516 2.536517 -0.541462 18 6 0 -0.692418 1.748095 -0.959804 19 1 0 -1.341510 2.511227 -0.592543 20 6 0 -3.622538 -0.447664 -0.005949 21 1 0 -3.394589 -0.564908 -1.050503 22 1 0 -3.524046 -1.387385 0.521715 23 1 0 -4.623977 -0.069436 0.111785 24 6 0 3.599774 -0.539843 -0.038295 25 1 0 3.516303 -1.451832 0.538410 26 1 0 3.332121 -0.710278 -1.066607 27 1 0 4.607464 -0.164513 0.017199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070950 0.000000 3 C 1.379830 2.110496 0.000000 4 H 2.110061 2.396233 1.070903 0.000000 5 C 1.384871 2.126359 2.412989 3.361625 0.000000 6 H 2.130363 3.053607 2.706450 3.763576 1.068687 7 C 2.412061 3.361483 1.383791 2.125936 2.829274 8 H 2.711245 3.767900 2.132225 3.054174 2.626624 9 O 3.690661 4.543858 2.443056 2.712037 4.189236 10 O 2.446743 2.716720 3.693875 4.547279 1.364293 11 C 3.430628 3.963049 2.918298 3.167883 3.767830 12 C 2.898657 3.139860 3.386681 3.894101 2.773809 13 O 3.202579 3.401566 3.177491 3.356908 3.576144 14 O 3.480952 3.416448 4.259830 4.703015 3.276487 15 O 4.324159 4.804856 3.523267 3.485427 4.839679 16 C 3.064005 3.887158 2.738315 3.436913 2.922058 17 H 3.885598 4.805210 3.395355 4.108047 3.618910 18 C 2.720291 3.410816 3.056424 3.871666 2.151265 19 H 3.373083 4.064767 3.890845 4.799806 2.385691 20 C 2.945151 2.643213 4.318749 4.930577 2.459104 21 H 2.991921 2.535357 4.275581 4.755920 2.766123 22 H 2.923682 2.415144 4.270180 4.759990 2.796858 23 H 3.977411 3.717970 5.345450 5.997376 3.290519 24 C 4.309399 4.920431 2.935252 2.630406 5.142584 25 H 4.292327 4.789003 2.946418 2.453262 5.276766 26 H 4.236324 4.707366 2.951073 2.471313 5.152942 27 H 5.336344 5.986550 3.968948 3.706505 6.074012 6 7 8 9 10 6 H 0.000000 7 C 2.617017 0.000000 8 H 2.026009 1.068538 0.000000 9 O 3.895456 1.363167 1.991274 0.000000 10 O 1.991325 4.190848 3.903257 5.548018 0.000000 11 C 4.021658 2.750650 3.393225 3.131982 4.791626 12 C 3.417492 3.744694 4.037216 4.743658 3.200261 13 O 4.160833 3.536118 4.147583 4.229808 4.315182 14 O 4.072425 4.810592 5.056036 5.879526 3.226551 15 O 5.036012 3.252620 4.032392 3.139264 5.933570 16 C 2.866256 2.166022 2.352344 2.857252 3.975742 17 H 3.259909 2.409345 2.340670 2.733894 4.675482 18 C 2.347581 2.938979 2.907768 3.985999 2.850577 19 H 2.354117 3.664853 3.340311 4.725088 2.690708 20 C 3.332029 5.148504 5.077463 6.496156 1.452055 21 H 3.759395 5.176386 5.281041 6.467071 2.088940 22 H 3.656533 5.260426 5.252581 6.580903 2.092039 23 H 4.003318 6.081196 5.897755 7.438625 2.018748 24 C 5.065356 2.456540 3.327025 1.450857 6.493012 25 H 5.252930 2.802633 3.644747 2.088325 6.599155 26 H 5.258824 2.761488 3.761560 2.095219 6.448458 27 H 5.887776 3.287302 4.002014 2.017331 7.433350 11 12 13 14 15 11 C 0.000000 12 C 2.291589 0.000000 13 O 1.393596 1.390330 0.000000 14 O 3.415482 1.194945 2.260215 0.000000 15 O 1.193728 3.413332 2.261795 4.464912 0.000000 16 C 1.476112 2.316485 2.297056 3.489155 2.441531 17 H 2.204294 3.312741 3.271882 4.455238 2.816017 18 C 2.317401 1.480423 2.299598 2.445381 3.488542 19 H 3.307579 2.208181 3.269963 2.821640 4.446599 20 C 5.425141 3.560166 4.616088 3.158247 6.530079 21 H 4.936467 2.931166 3.926368 2.317954 6.010132 22 H 5.877854 4.264238 5.116532 3.966459 6.902647 23 H 6.293929 4.278825 5.458663 3.706083 7.433858 24 C 3.525104 5.362026 4.525852 6.446302 3.124945 25 H 4.282584 5.850531 5.082171 6.851790 4.002343 26 H 2.927743 4.858204 3.825925 5.899812 2.352119 27 H 4.190312 6.207912 5.328114 7.331004 3.589384 16 17 18 19 20 16 C 0.000000 17 H 1.066763 0.000000 18 C 1.389009 2.197366 0.000000 19 H 2.197933 2.657637 1.067039 0.000000 20 C 4.942496 5.794523 3.783755 3.781828 0.000000 21 H 4.709504 5.662424 3.558081 3.726590 1.075547 22 H 5.467771 6.320500 4.477081 4.604803 1.082222 23 H 5.725767 6.518842 4.461937 4.234441 1.076939 24 C 3.816037 3.864583 4.950430 5.833739 7.222974 25 H 4.527295 4.681507 5.495226 6.370497 7.229643 26 H 3.618453 3.857998 4.717193 5.696108 7.039975 27 H 4.465716 4.294715 5.718509 6.551462 8.234904 21 22 23 24 25 21 H 0.000000 22 H 1.779072 0.000000 23 H 1.762896 1.764902 0.000000 24 C 7.067270 7.195885 8.238562 0.000000 25 H 7.146447 7.040664 8.267840 1.082257 0.000000 26 H 6.728299 7.070238 8.068381 1.076156 1.777612 27 H 8.082893 8.238411 9.232415 1.076750 1.766207 26 27 26 H 0.000000 27 H 1.760396 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.713629 1.266621 -0.732420 2 1 0 1.226224 1.147679 -1.665175 3 6 0 -0.666156 1.275282 -0.739537 4 1 0 -1.169951 1.159048 -1.677360 5 6 0 1.432199 1.212350 0.450196 6 1 0 1.025050 1.637419 1.342182 7 6 0 -1.396921 1.237684 0.434962 8 1 0 -1.000697 1.667426 1.329446 9 8 0 -2.756341 1.186673 0.522128 10 8 0 2.791525 1.162396 0.555227 11 6 0 -1.176430 -1.480322 0.074543 12 6 0 1.114012 -1.507319 0.007282 13 8 0 -0.054155 -1.841901 -0.668335 14 8 0 2.186993 -1.866987 -0.376443 15 8 0 -2.275706 -1.819449 -0.244161 16 6 0 -0.683159 -0.659678 1.197990 17 1 0 -1.295515 -0.535802 2.062662 18 6 0 0.705311 -0.681609 1.166083 19 1 0 1.360771 -0.596735 2.003782 20 6 0 3.636572 0.929825 -0.602473 21 1 0 3.397956 -0.013069 -1.061619 22 1 0 3.539814 1.742831 -1.310191 23 1 0 4.640499 0.905879 -0.213430 24 6 0 -3.586000 0.988138 -0.651429 25 1 0 -3.500221 1.836587 -1.317805 26 1 0 -3.329076 0.074411 -1.158583 27 1 0 -4.591712 0.922629 -0.272428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0336804 0.4934280 0.3871489 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8974083204 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630688774 A.U. after 12 cycles Convg = 0.7936D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012080 -0.000138365 -0.000045993 2 1 -0.000023556 -0.000029794 -0.000052697 3 6 -0.000530193 0.000049297 0.000066345 4 1 0.000032119 0.000011996 -0.000010958 5 6 0.000815495 -0.000122134 0.000173433 6 1 0.000054182 0.000068733 0.000060543 7 6 -0.000708724 0.000227023 0.000333439 8 1 -0.000441016 -0.000081424 -0.000017990 9 8 0.001006390 -0.000219505 -0.000555355 10 8 -0.000859930 -0.000236098 -0.000124297 11 6 -0.000843881 0.000004768 0.000379558 12 6 -0.000191769 0.000225662 -0.000095265 13 8 -0.000079105 -0.000546384 -0.000527531 14 8 0.000015530 -0.000148032 -0.000058716 15 8 0.001333332 -0.000456189 -0.000701240 16 6 -0.000080148 0.000969249 0.000201973 17 1 -0.000088641 0.000054985 -0.000021011 18 6 0.000085068 0.000178631 0.000591037 19 1 0.000034991 -0.000019863 0.000089968 20 6 0.000366689 0.000170881 -0.000092487 21 1 -0.000167868 -0.000084890 0.000036636 22 1 0.000114552 -0.000007598 0.000058776 23 1 0.000042264 0.000068733 0.000003207 24 6 0.000155060 -0.000294660 -0.000091598 25 1 -0.000011772 -0.000074723 0.000028807 26 1 -0.000042622 0.000477841 0.000353322 27 1 0.000025633 -0.000048139 0.000018094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333332 RMS 0.000355459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001285995 RMS 0.000164344 Search for a saddle point. Step number 102 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 44 45 46 47 50 53 54 59 60 61 62 63 74 75 76 77 78 79 80 83 84 85 86 94 95 96 97 98 99 100 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06188 0.00020 0.00095 0.00142 0.00210 Eigenvalues --- 0.00279 0.00652 0.00875 0.00964 0.01258 Eigenvalues --- 0.01509 0.01714 0.01932 0.02013 0.02059 Eigenvalues --- 0.02154 0.02749 0.02764 0.03294 0.03684 Eigenvalues --- 0.03811 0.04195 0.04295 0.04672 0.04800 Eigenvalues --- 0.04840 0.05150 0.05226 0.05558 0.05667 Eigenvalues --- 0.06000 0.06213 0.07395 0.08024 0.08427 Eigenvalues --- 0.09654 0.10935 0.11131 0.11702 0.12132 Eigenvalues --- 0.12349 0.12757 0.14617 0.14685 0.15020 Eigenvalues --- 0.15479 0.16563 0.16709 0.18236 0.18407 Eigenvalues --- 0.21193 0.28218 0.30115 0.31982 0.33373 Eigenvalues --- 0.34515 0.35124 0.36635 0.36789 0.39199 Eigenvalues --- 0.40041 0.40050 0.40189 0.40412 0.40581 Eigenvalues --- 0.40691 0.40787 0.40969 0.41184 0.41666 Eigenvalues --- 0.45498 0.50568 0.54682 0.73422 0.81284 Eigenvectors required to have negative eigenvalues: R8 R11 D18 D5 D11 1 0.53646 0.51578 -0.15189 0.14578 -0.14333 D8 D14 D33 D82 D79 1 0.14271 -0.14251 0.14139 0.13124 -0.12303 RFO step: Lambda0=5.474951414D-07 Lambda=-1.25970184D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03626484 RMS(Int)= 0.00153965 Iteration 2 RMS(Cart)= 0.00159913 RMS(Int)= 0.00085098 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00085098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02380 0.00006 0.00000 -0.00010 -0.00010 2.02370 R2 2.60750 -0.00039 0.00000 -0.00514 -0.00439 2.60311 R3 2.61703 -0.00017 0.00000 -0.00152 -0.00096 2.61606 R4 2.02371 0.00001 0.00000 -0.00007 -0.00007 2.02365 R5 2.61499 0.00010 0.00000 0.00455 0.00478 2.61977 R6 2.01953 0.00011 0.00000 0.00021 0.00021 2.01973 R7 2.57814 0.00044 0.00000 0.00231 0.00271 2.58085 R8 4.06530 0.00013 0.00000 0.04051 0.04016 4.10546 R9 2.01924 0.00009 0.00000 0.00124 0.00124 2.02049 R10 2.57601 0.00097 0.00000 0.01334 0.01442 2.59044 R11 4.09319 -0.00005 0.00000 -0.05553 -0.05534 4.03784 R12 2.74172 -0.00009 0.00000 -0.00109 0.00025 2.74198 R13 2.74399 -0.00040 0.00000 -0.00245 -0.00198 2.74201 R14 2.63351 0.00037 0.00000 -0.00302 -0.00312 2.63040 R15 2.25582 0.00129 0.00000 0.00340 0.00637 2.26219 R16 2.78945 0.00065 0.00000 0.01601 0.01736 2.80681 R17 5.53263 0.00007 0.00000 0.08876 0.08719 5.61982 R18 2.62734 0.00033 0.00000 0.00884 0.00895 2.63629 R19 2.25812 0.00005 0.00000 -0.00065 -0.00042 2.25770 R20 2.79759 0.00045 0.00000 -0.00099 -0.00067 2.79692 R21 5.53910 -0.00005 0.00000 -0.07757 -0.07809 5.46101 R22 4.38030 0.00004 0.00000 -0.05297 -0.05241 4.32789 R23 4.44486 -0.00013 0.00000 0.01830 0.02030 4.46516 R24 2.01589 -0.00002 0.00000 0.00029 0.00029 2.01618 R25 2.62485 -0.00001 0.00000 0.00356 0.00281 2.62765 R26 6.83788 0.00031 0.00000 0.00893 0.00596 6.84384 R27 2.01641 0.00000 0.00000 -0.00053 -0.00053 2.01588 R28 6.72380 0.00009 0.00000 0.00576 0.00534 6.72914 R29 2.03249 -0.00012 0.00000 -0.00147 -0.00101 2.03148 R30 2.04510 0.00005 0.00000 -0.00011 -0.00011 2.04499 R31 2.03512 -0.00001 0.00000 0.00000 0.00000 2.03512 R32 2.04517 0.00008 0.00000 0.00055 0.00055 2.04572 R33 2.03364 -0.00019 0.00000 -0.00204 -0.00181 2.03183 R34 2.03476 0.00001 0.00000 0.00042 0.00042 2.03518 A1 2.06556 0.00008 0.00000 0.00254 0.00218 2.06775 A2 2.08410 0.00009 0.00000 0.00261 0.00230 2.08640 A3 2.12176 -0.00017 0.00000 -0.00432 -0.00375 2.11800 A4 2.06492 0.00001 0.00000 0.00140 0.00117 2.06609 A5 2.12178 0.00007 0.00000 -0.00099 -0.00078 2.12100 A6 2.08506 -0.00007 0.00000 -0.00105 -0.00112 2.08394 A7 2.09381 0.00010 0.00000 0.00354 0.00351 2.09731 A8 2.19464 -0.00018 0.00000 -0.00357 -0.00334 2.19130 A9 1.71465 0.00011 0.00000 -0.00069 -0.00125 1.71339 A10 1.90699 0.00006 0.00000 0.00291 0.00295 1.90995 A11 1.51446 -0.00003 0.00000 -0.00884 -0.00870 1.50576 A12 1.85334 -0.00002 0.00000 0.00317 0.00305 1.85639 A13 2.09873 -0.00013 0.00000 -0.00946 -0.00975 2.08899 A14 2.19189 -0.00014 0.00000 -0.00578 -0.00560 2.18629 A15 1.72012 0.00012 0.00000 0.00333 0.00263 1.72275 A16 1.90849 0.00027 0.00000 0.00716 0.00739 1.91588 A17 1.50596 -0.00003 0.00000 0.01626 0.01656 1.52253 A18 1.84763 -0.00008 0.00000 0.00041 0.00020 1.84784 A19 2.12195 0.00004 0.00000 -0.00053 -0.00050 2.12144 A20 2.12273 -0.00014 0.00000 -0.00216 -0.00192 2.12081 A21 2.12417 -0.00023 0.00000 0.00122 0.00206 2.12623 A22 1.85547 0.00008 0.00000 0.00318 0.00269 1.85816 A23 2.10061 0.00000 0.00000 0.07848 0.07801 2.17862 A24 2.30348 0.00015 0.00000 -0.00442 -0.00477 2.29871 A25 2.12465 -0.00016 0.00000 -0.00475 -0.00492 2.11973 A26 1.85734 0.00014 0.00000 0.00049 0.00062 1.85796 A27 2.21449 -0.00013 0.00000 -0.05833 -0.05882 2.15568 A28 2.30115 0.00002 0.00000 0.00424 0.00427 2.30542 A29 1.93387 -0.00020 0.00000 -0.00179 -0.00167 1.93220 A30 1.67978 -0.00001 0.00000 0.01647 0.01541 1.69519 A31 1.56545 0.00012 0.00000 0.00134 0.00178 1.56724 A32 1.91255 -0.00018 0.00000 0.00100 0.00107 1.91361 A33 0.86572 0.00006 0.00000 0.00805 0.00820 0.87392 A34 2.08247 0.00005 0.00000 -0.00086 -0.00119 2.08128 A35 1.88365 -0.00003 0.00000 -0.00600 -0.00576 1.87789 A36 2.20714 0.00001 0.00000 -0.00165 -0.00153 2.20561 A37 1.65548 0.00004 0.00000 -0.04537 -0.04540 1.61007 A38 2.37343 -0.00007 0.00000 0.04887 0.04867 2.42210 A39 1.70851 -0.00003 0.00000 -0.01612 -0.01647 1.69204 A40 1.90869 0.00000 0.00000 -0.00295 -0.00325 1.90544 A41 1.55446 0.00003 0.00000 0.00525 0.00561 1.56007 A42 0.88992 -0.00003 0.00000 0.00045 0.00073 0.89065 A43 1.87837 0.00001 0.00000 0.00386 0.00368 1.88205 A44 2.08207 0.00002 0.00000 0.00358 0.00376 2.08583 A45 2.20775 -0.00003 0.00000 -0.00124 -0.00118 2.20657 A46 2.44634 -0.00002 0.00000 -0.03030 -0.03052 2.41582 A47 1.58251 0.00005 0.00000 0.03320 0.03331 1.61583 A48 1.93014 0.00018 0.00000 0.00009 0.00003 1.93017 A49 1.92733 -0.00007 0.00000 0.00028 0.00032 1.92765 A50 1.83180 -0.00014 0.00000 -0.00289 -0.00289 1.82892 A51 1.93861 0.00000 0.00000 0.00236 0.00219 1.94081 A52 1.91935 -0.00003 0.00000 -0.00083 -0.00063 1.91872 A53 1.91377 0.00006 0.00000 0.00069 0.00068 1.91445 A54 2.05341 0.00001 0.00000 0.00553 0.00529 2.05871 A55 0.75144 0.00010 0.00000 -0.00177 -0.00166 0.74978 A56 2.33350 0.00002 0.00000 -0.00377 -0.00422 2.32928 A57 1.63618 -0.00007 0.00000 0.00911 0.00911 1.64529 A58 1.92351 0.00003 0.00000 0.00401 0.00518 1.92869 A59 1.93998 -0.00007 0.00000 -0.00656 -0.00925 1.93073 A60 1.83147 0.00003 0.00000 -0.00016 0.00042 1.83189 A61 1.93536 0.00004 0.00000 0.00206 0.00220 1.93757 A62 1.91607 -0.00002 0.00000 -0.00172 -0.00197 1.91410 A63 1.91475 -0.00002 0.00000 0.00226 0.00334 1.91809 A64 2.01300 0.00020 0.00000 0.00128 0.00036 2.01336 A65 0.73174 0.00037 0.00000 0.00209 0.00344 0.73519 A66 2.22352 0.00042 0.00000 0.05268 0.04835 2.27187 A67 1.61072 0.00011 0.00000 -0.00879 -0.00730 1.60342 D1 0.00389 -0.00004 0.00000 -0.00554 -0.00542 -0.00153 D2 2.98271 -0.00004 0.00000 -0.01016 -0.01057 2.97215 D3 -2.97243 -0.00004 0.00000 -0.01157 -0.01087 -2.98330 D4 0.00640 -0.00004 0.00000 -0.01619 -0.01601 -0.00962 D5 2.78882 -0.00003 0.00000 -0.00285 -0.00265 2.78617 D6 0.13334 0.00000 0.00000 -0.01123 -0.01176 0.12158 D7 -1.90573 0.00002 0.00000 -0.01300 -0.01299 -1.91871 D8 -0.51976 -0.00003 0.00000 0.00323 0.00283 -0.51693 D9 3.10795 0.00000 0.00000 -0.00515 -0.00628 3.10167 D10 1.06888 0.00002 0.00000 -0.00692 -0.00750 1.06138 D11 0.52654 -0.00006 0.00000 0.00630 0.00670 0.53324 D12 -3.09093 0.00001 0.00000 -0.01358 -0.01215 -3.10308 D13 -1.05615 -0.00007 0.00000 -0.01316 -0.01253 -1.06868 D14 -2.77966 -0.00005 0.00000 0.00185 0.00171 -2.77794 D15 -0.11394 0.00002 0.00000 -0.01803 -0.01714 -0.13108 D16 1.92084 -0.00006 0.00000 -0.01761 -0.01752 1.90332 D17 -0.18838 -0.00003 0.00000 -0.01091 -0.01063 -0.19901 D18 -2.88687 -0.00002 0.00000 -0.01892 -0.01928 -2.90615 D19 1.78617 -0.00001 0.00000 -0.01120 -0.01169 1.77448 D20 1.00804 -0.00012 0.00000 0.03867 0.03843 1.04647 D21 -0.94463 -0.00012 0.00000 0.04229 0.04236 -0.90227 D22 3.09296 -0.00010 0.00000 0.04211 0.04206 3.13502 D23 1.49385 -0.00014 0.00000 0.00363 0.00375 1.49759 D24 3.09936 -0.00002 0.00000 0.04104 0.04081 3.14017 D25 1.14669 -0.00002 0.00000 0.04466 0.04475 1.19144 D26 -1.09890 0.00000 0.00000 0.04448 0.04444 -1.05446 D27 -2.69802 -0.00004 0.00000 0.00601 0.00613 -2.69189 D28 -1.27916 0.00004 0.00000 0.04165 0.04150 -1.23767 D29 3.05135 0.00004 0.00000 0.04527 0.04543 3.09678 D30 0.80576 0.00006 0.00000 0.04510 0.04513 0.85088 D31 -0.79336 0.00002 0.00000 0.00662 0.00682 -0.78654 D32 0.14480 0.00000 0.00000 -0.02001 -0.02007 0.12472 D33 2.85356 -0.00001 0.00000 -0.04154 -0.04096 2.81261 D34 -1.83043 0.00000 0.00000 -0.02140 -0.02042 -1.85085 D35 -1.07161 0.00004 0.00000 0.04811 0.04779 -1.02382 D36 3.12642 -0.00003 0.00000 0.04789 0.04781 -3.10895 D37 0.87555 -0.00004 0.00000 0.04882 0.04839 0.92394 D38 -1.47010 -0.00008 0.00000 -0.01386 -0.01384 -1.48395 D39 3.11634 0.00018 0.00000 0.05542 0.05523 -3.11161 D40 1.03118 0.00011 0.00000 0.05520 0.05525 1.08644 D41 -1.21968 0.00010 0.00000 0.05613 0.05583 -1.16385 D42 2.71785 0.00006 0.00000 -0.00655 -0.00640 2.71145 D43 1.21273 -0.00009 0.00000 0.04344 0.04287 1.25560 D44 -0.87243 -0.00016 0.00000 0.04322 0.04290 -0.82953 D45 -3.12329 -0.00018 0.00000 0.04415 0.04347 -3.07982 D46 0.81424 -0.00021 0.00000 -0.01853 -0.01876 0.79548 D47 -1.14716 0.00007 0.00000 0.07085 0.07044 -1.07672 D48 1.00577 0.00009 0.00000 0.07175 0.07046 1.07623 D49 3.07429 0.00006 0.00000 0.07096 0.06993 -3.13896 D50 -1.03610 -0.00004 0.00000 -0.01457 -0.01412 -1.05022 D51 1.11682 0.00003 0.00000 -0.01130 -0.01109 1.10574 D52 -3.10524 -0.00001 0.00000 -0.01198 -0.01175 -3.11698 D53 -2.98192 -0.00005 0.00000 -0.00436 -0.00504 -2.98696 D54 0.17071 -0.00004 0.00000 -0.00330 -0.00359 0.16712 D55 2.26354 -0.00007 0.00000 0.00125 0.00107 2.26460 D56 1.86244 -0.00015 0.00000 0.02048 0.02035 1.88279 D57 -2.79464 -0.00001 0.00000 0.03127 0.03100 -2.76364 D58 -0.10870 0.00006 0.00000 0.01439 0.01458 -0.09412 D59 -1.26652 -0.00013 0.00000 0.02164 0.02193 -1.24459 D60 0.35959 0.00001 0.00000 0.03242 0.03258 0.39217 D61 3.04553 0.00008 0.00000 0.01554 0.01616 3.06169 D62 -2.18194 0.00005 0.00000 0.09690 0.09610 -2.08583 D63 2.98711 0.00007 0.00000 -0.00687 -0.00633 2.98078 D64 -0.16395 -0.00002 0.00000 -0.00852 -0.00837 -0.17231 D65 -2.26168 0.00002 0.00000 -0.01421 -0.01447 -2.27615 D66 -1.88677 0.00008 0.00000 0.02620 0.02672 -1.86005 D67 0.09028 0.00008 0.00000 0.01756 0.01757 0.10785 D68 2.76673 0.00006 0.00000 0.02869 0.02903 2.79576 D69 1.24402 -0.00003 0.00000 0.02424 0.02430 1.26832 D70 -3.06211 -0.00003 0.00000 0.01560 0.01516 -3.04696 D71 -0.38566 -0.00005 0.00000 0.02673 0.02661 -0.35905 D72 2.04937 0.00011 0.00000 0.00497 0.00452 2.05390 D73 0.04018 -0.00001 0.00000 -0.05423 -0.05382 -0.01365 D74 -1.79808 0.00002 0.00000 -0.03630 -0.03530 -1.83338 D75 1.85171 0.00001 0.00000 -0.05028 -0.04962 1.80209 D76 -0.86142 0.00002 0.00000 -0.06642 -0.06527 -0.92670 D77 1.84963 -0.00011 0.00000 -0.03769 -0.03836 1.81127 D78 0.01137 -0.00008 0.00000 -0.01976 -0.01984 -0.00847 D79 -2.62203 -0.00008 0.00000 -0.03374 -0.03416 -2.65618 D80 0.94803 -0.00008 0.00000 -0.04988 -0.04981 0.89822 D81 -1.78927 -0.00002 0.00000 -0.05598 -0.05631 -1.84558 D82 2.65565 0.00000 0.00000 -0.03806 -0.03778 2.61787 D83 0.02226 0.00000 0.00000 -0.05204 -0.05210 -0.02984 D84 -2.69087 0.00001 0.00000 -0.06817 -0.06775 -2.75863 D85 0.93991 -0.00008 0.00000 -0.05919 -0.06014 0.87977 D86 -0.89836 -0.00006 0.00000 -0.04127 -0.04161 -0.93997 D87 2.75144 -0.00006 0.00000 -0.05525 -0.05593 2.69551 D88 0.03831 -0.00005 0.00000 -0.07138 -0.07158 -0.03328 D89 3.07263 -0.00015 0.00000 -0.09864 -0.09754 2.97510 D90 -0.59415 -0.00008 0.00000 0.04146 0.04086 -0.55329 D91 -1.71912 -0.00002 0.00000 -0.05659 -0.05572 -1.77484 D92 0.89729 0.00005 0.00000 0.08350 0.08267 0.97996 D93 1.75194 0.00002 0.00000 -0.05498 -0.05331 1.69862 D94 -1.91485 0.00009 0.00000 0.08511 0.08508 -1.82977 D95 -2.93397 0.00002 0.00000 -0.05372 -0.05364 -2.98761 D96 0.54363 0.00003 0.00000 -0.01879 -0.01866 0.52496 D97 -1.67323 0.00002 0.00000 -0.02151 -0.02233 -1.69556 D98 1.80437 0.00003 0.00000 0.01341 0.01264 1.81702 D99 1.80894 0.00003 0.00000 -0.03357 -0.03387 1.77506 D100 -0.99665 0.00004 0.00000 0.00136 0.00110 -0.99555 D101 0.09119 0.00008 0.00000 0.00777 0.00757 0.09876 D102 -0.25705 0.00005 0.00000 -0.01821 -0.01804 -0.27509 D103 0.05957 0.00011 0.00000 0.01276 0.01264 0.07221 D104 -2.05519 0.00005 0.00000 0.00570 0.00560 -2.04958 D105 -2.40343 0.00002 0.00000 -0.02027 -0.02001 -2.42343 D106 -2.08681 0.00007 0.00000 0.01069 0.01068 -2.07614 D107 2.10627 0.00000 0.00000 0.00382 0.00371 2.10997 D108 1.75803 -0.00003 0.00000 -0.02215 -0.02190 1.73612 D109 2.07464 0.00002 0.00000 0.00881 0.00878 2.08342 D110 0.00755 -0.00014 0.00000 -0.09709 -0.09533 -0.08778 D111 0.40987 0.00018 0.00000 -0.14263 -0.14633 0.26353 D112 -0.02544 -0.00011 0.00000 -0.05001 -0.04850 -0.07394 D113 2.15368 -0.00012 0.00000 -0.09512 -0.09365 2.06003 D114 2.55600 0.00020 0.00000 -0.14065 -0.14466 2.41134 D115 2.12069 -0.00009 0.00000 -0.04803 -0.04682 2.07387 D116 -2.01010 -0.00013 0.00000 -0.09443 -0.09245 -2.10255 D117 -1.60779 0.00019 0.00000 -0.13996 -0.14346 -1.75125 D118 -2.04310 -0.00010 0.00000 -0.04734 -0.04562 -2.08872 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.189503 0.001800 NO RMS Displacement 0.036104 0.001200 NO Predicted change in Energy=-6.784934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687979 -0.697127 0.235993 2 1 0 -1.202465 -1.536786 -0.184835 3 6 0 0.689481 -0.697762 0.224423 4 1 0 1.194486 -1.539273 -0.204047 5 6 0 -1.404705 0.429522 0.601261 6 1 0 -0.991951 1.125748 1.299279 7 6 0 1.417755 0.431150 0.566559 8 1 0 1.019105 1.123231 1.277390 9 8 0 2.784801 0.529094 0.540382 10 8 0 -2.766007 0.539352 0.600974 11 6 0 1.134650 0.929690 -2.122417 12 6 0 -1.157533 0.980184 -2.105014 13 8 0 -0.026069 0.399487 -2.678410 14 8 0 -2.249856 0.788012 -2.549157 15 8 0 2.217265 0.689859 -2.573497 16 6 0 0.708146 1.748423 -0.958854 17 1 0 1.356185 2.513559 -0.594262 18 6 0 -0.682124 1.770715 -0.947582 19 1 0 -1.300044 2.544115 -0.550093 20 6 0 -3.607720 -0.463853 -0.023947 21 1 0 -3.384217 -0.545143 -1.072324 22 1 0 -3.494031 -1.417121 0.475488 23 1 0 -4.612985 -0.101563 0.110160 24 6 0 3.611494 -0.530069 -0.007456 25 1 0 3.475924 -1.445734 0.553877 26 1 0 3.392865 -0.680592 -1.049375 27 1 0 4.623636 -0.180611 0.107938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070896 0.000000 3 C 1.377509 2.109719 0.000000 4 H 2.108677 2.397030 1.070867 0.000000 5 C 1.384361 2.127255 2.407985 3.358641 0.000000 6 H 2.132100 3.055486 2.703280 3.760695 1.068796 7 C 2.411721 3.361981 1.386320 2.127499 2.822674 8 H 2.704135 3.761538 2.129180 3.051940 2.610218 9 O 3.695466 4.548856 2.448545 2.713193 4.191131 10 O 2.445464 2.715236 3.689532 4.544694 1.365725 11 C 3.395675 3.911501 2.890404 3.127220 3.757249 12 C 2.917904 3.166108 3.413684 3.936157 2.772769 13 O 3.183462 3.369121 3.184714 3.372094 3.557778 14 O 3.521670 3.477317 4.305807 4.772766 3.281453 15 O 4.272868 4.728447 3.476776 3.410191 4.823436 16 C 3.059009 3.878419 2.717409 3.408108 2.938979 17 H 3.895694 4.808286 3.380432 4.074783 3.659918 18 C 2.736992 3.433962 3.057495 3.876923 2.172518 19 H 3.390900 4.098376 3.881733 4.797550 2.409995 20 C 2.940557 2.638621 4.310724 4.924444 2.458105 21 H 3.000749 2.555588 4.277834 4.765157 2.769355 22 H 2.906833 2.387806 4.252327 4.739080 2.791270 23 H 3.971927 3.711944 5.337102 5.991031 3.288813 24 C 4.309599 4.921295 2.935992 2.626608 5.143307 25 H 4.242587 4.737226 2.903836 2.405859 5.228706 26 H 4.278519 4.753689 2.988501 2.506947 5.193614 27 H 5.338205 5.989022 3.969709 3.701671 6.079188 6 7 8 9 10 6 H 0.000000 7 C 2.612667 0.000000 8 H 2.011177 1.069195 0.000000 9 O 3.898176 1.370800 2.003462 0.000000 10 O 1.994684 4.185302 3.889155 5.551148 0.000000 11 C 4.033469 2.749415 3.407271 3.158160 4.773295 12 C 3.411424 3.751113 4.024782 4.769025 3.178662 13 O 4.157210 3.551824 4.155062 4.275325 4.275650 14 O 4.062863 4.825600 5.043901 5.912703 3.201808 15 O 5.048511 3.250554 4.056196 3.169256 5.910408 16 C 2.894342 2.136735 2.342721 2.836717 3.995579 17 H 3.320431 2.384894 2.355783 2.695637 4.724251 18 C 2.358041 2.914884 2.874702 3.971804 2.873473 19 H 2.350928 3.619110 3.276744 4.683524 2.737348 20 C 3.334667 5.138592 5.061603 6.493746 1.451009 21 H 3.760228 5.167013 5.262496 6.466188 2.087640 22 H 3.661313 5.248813 5.240690 6.573864 2.091304 23 H 4.004021 6.071401 5.880730 7.437073 2.015688 24 C 5.063694 2.462910 3.332373 1.450991 6.495103 25 H 5.208651 2.785483 3.627535 2.092315 6.550152 26 H 5.292037 2.783572 3.781844 2.088159 6.491812 27 H 5.887332 3.295794 4.007526 2.017921 7.440985 11 12 13 14 15 11 C 0.000000 12 C 2.292805 0.000000 13 O 1.391945 1.395064 0.000000 14 O 3.414244 1.194723 2.261170 0.000000 15 O 1.197099 3.419507 2.264480 4.468266 0.000000 16 C 1.485297 2.320481 2.305553 3.493026 2.450524 17 H 2.212007 3.309439 3.274690 4.450018 2.825723 18 C 2.321256 1.480069 2.303572 2.447148 3.495470 19 H 3.317575 2.209971 3.279051 2.825297 4.461378 20 C 5.369880 3.524131 4.540898 3.128522 6.462330 21 H 4.868058 2.889842 3.840442 2.290221 5.929194 22 H 5.803561 4.226734 5.027315 3.944497 6.808419 23 H 6.251655 4.244681 5.391380 3.667109 7.381103 24 C 3.569134 5.424411 4.607595 6.523267 3.164912 25 H 4.276302 5.867172 5.110428 6.884984 3.990671 26 H 2.973880 4.957688 3.938201 6.020502 2.362862 27 H 4.287222 6.298136 5.451605 7.432582 3.706539 16 17 18 19 20 16 C 0.000000 17 H 1.066918 0.000000 18 C 1.390495 2.198035 0.000000 19 H 2.198417 2.656772 1.066756 0.000000 20 C 4.939121 5.816407 3.795458 3.827541 0.000000 21 H 4.692627 5.661767 3.560907 3.762980 1.075015 22 H 5.453099 6.333972 4.482660 4.642928 1.082165 23 H 5.734080 6.554850 4.480615 4.290819 1.076938 24 C 3.811314 3.833332 4.961109 5.819645 7.219537 25 H 4.489052 4.635463 5.467110 6.320404 7.174677 26 H 3.621605 3.815467 4.756554 5.715891 7.078607 27 H 4.493359 4.292769 5.750903 6.553405 8.237284 21 22 23 24 25 21 H 0.000000 22 H 1.779923 0.000000 23 H 1.762074 1.765280 0.000000 24 C 7.076308 7.176948 8.236474 0.000000 25 H 7.107540 6.970455 8.211829 1.082551 0.000000 26 H 6.778474 7.092039 8.110082 1.075198 1.778415 27 H 8.102568 8.219524 9.236960 1.076972 1.765402 26 27 26 H 0.000000 27 H 1.761860 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.674412 1.272835 -0.741246 2 1 0 1.180069 1.157516 -1.678172 3 6 0 -0.702969 1.256499 -0.731977 4 1 0 -1.216760 1.130417 -1.663039 5 6 0 1.403013 1.245300 0.435546 6 1 0 0.997389 1.670156 1.328458 7 6 0 -1.419247 1.200482 0.453642 8 1 0 -1.013565 1.642122 1.338828 9 8 0 -2.785146 1.137609 0.550901 10 8 0 2.765417 1.214052 0.525457 11 6 0 -1.129332 -1.499960 0.026039 12 6 0 1.163252 -1.490970 0.056614 13 8 0 0.025921 -1.843073 -0.670507 14 8 0 2.253687 -1.841377 -0.283281 15 8 0 -2.214217 -1.849949 -0.339445 16 6 0 -0.694683 -0.673426 1.181041 17 1 0 -1.334655 -0.586884 2.030311 18 6 0 0.695741 -0.664525 1.191966 19 1 0 1.321725 -0.544529 2.047370 20 6 0 3.596634 0.962035 -0.636865 21 1 0 3.372841 -0.000447 -1.060188 22 1 0 3.472428 1.749757 -1.368404 23 1 0 4.605663 0.972053 -0.260627 24 6 0 -3.622883 0.970075 -0.621919 25 1 0 -3.497473 1.804673 -1.299882 26 1 0 -3.405317 0.038531 -1.112777 27 1 0 -4.631271 0.958459 -0.243915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0321113 0.4933256 0.3870576 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.4216888111 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630569229 A.U. after 13 cycles Convg = 0.9522D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003128 -0.000070127 0.000176940 2 1 0.000008617 0.000118657 -0.000043611 3 6 0.000882427 -0.000532946 0.000082226 4 1 -0.000023901 -0.000019717 -0.000051386 5 6 -0.002109478 0.001059931 -0.001141815 6 1 -0.000412475 -0.000254881 0.000036623 7 6 0.002193329 -0.000327899 -0.001189234 8 1 0.001247142 0.000261204 0.000001443 9 8 -0.003182047 0.000285563 0.001380685 10 8 0.002654747 0.000573907 0.000361907 11 6 0.003950565 0.000492941 -0.000580154 12 6 0.001113363 0.000066837 0.000679696 13 8 0.000429768 0.001477059 0.001521941 14 8 -0.000113288 0.000254733 -0.000045132 15 8 -0.004801023 0.000700741 0.001824703 16 6 0.000470939 -0.002625421 -0.001305214 17 1 0.000195875 -0.000001326 0.000007108 18 6 -0.000649521 -0.001356206 -0.000512069 19 1 -0.000078267 0.000240576 -0.000561183 20 6 -0.000686951 -0.000085809 0.000137528 21 1 -0.000176375 -0.000489741 0.000115998 22 1 -0.000095836 -0.000037226 0.000012648 23 1 -0.000119724 -0.000229688 -0.000090992 24 6 -0.000605994 0.000456658 -0.000176898 25 1 -0.000027644 0.000140890 -0.000016324 26 1 -0.000012742 -0.000223033 -0.000591672 27 1 -0.000048375 0.000124326 -0.000033764 ------------------------------------------------------------------- Cartesian Forces: Max 0.004801023 RMS 0.001105632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004254303 RMS 0.000502628 Search for a saddle point. Step number 103 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 40 45 46 47 51 53 54 58 60 61 62 63 68 75 76 78 79 80 82 83 84 85 86 93 96 97 98 99 100 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06241 0.00030 0.00064 0.00153 0.00173 Eigenvalues --- 0.00285 0.00638 0.00847 0.00955 0.01255 Eigenvalues --- 0.01488 0.01708 0.01929 0.02019 0.02045 Eigenvalues --- 0.02152 0.02741 0.02775 0.03285 0.03696 Eigenvalues --- 0.03809 0.04205 0.04290 0.04660 0.04805 Eigenvalues --- 0.04843 0.05145 0.05249 0.05559 0.05634 Eigenvalues --- 0.05982 0.06213 0.07394 0.07979 0.08411 Eigenvalues --- 0.09655 0.10947 0.11106 0.11693 0.12082 Eigenvalues --- 0.12373 0.12747 0.14629 0.14680 0.15024 Eigenvalues --- 0.15474 0.16538 0.16676 0.18160 0.18411 Eigenvalues --- 0.21194 0.28405 0.30186 0.32045 0.33365 Eigenvalues --- 0.34568 0.35204 0.36672 0.36837 0.39214 Eigenvalues --- 0.40041 0.40051 0.40189 0.40416 0.40581 Eigenvalues --- 0.40692 0.40787 0.40969 0.41186 0.41680 Eigenvalues --- 0.45509 0.50553 0.54681 0.73327 0.81184 Eigenvectors required to have negative eigenvalues: R8 R11 D33 D5 D11 1 -0.52832 -0.52482 -0.14934 -0.14466 0.14423 D14 D18 D8 D82 D60 1 0.14291 0.14111 -0.14066 -0.13603 0.11879 RFO step: Lambda0=1.762027415D-05 Lambda=-3.18871351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01676222 RMS(Int)= 0.00027989 Iteration 2 RMS(Cart)= 0.00029406 RMS(Int)= 0.00009239 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02370 -0.00008 0.00000 0.00004 0.00004 2.02374 R2 2.60311 0.00076 0.00000 0.00285 0.00294 2.60606 R3 2.61606 0.00061 0.00000 0.00045 0.00048 2.61654 R4 2.02365 0.00002 0.00000 0.00009 0.00009 2.02373 R5 2.61977 0.00011 0.00000 -0.00318 -0.00311 2.61665 R6 2.01973 -0.00030 0.00000 -0.00020 -0.00020 2.01953 R7 2.58085 -0.00171 0.00000 -0.00232 -0.00236 2.57848 R8 4.10546 -0.00075 0.00000 -0.02667 -0.02672 4.07874 R9 2.02049 -0.00029 0.00000 -0.00092 -0.00092 2.01957 R10 2.59044 -0.00298 0.00000 -0.01150 -0.01137 2.57907 R11 4.03784 0.00003 0.00000 0.03744 0.03745 4.07530 R12 2.74198 0.00024 0.00000 -0.00018 -0.00002 2.74196 R13 2.74201 0.00089 0.00000 0.00038 0.00059 2.74260 R14 2.63040 -0.00117 0.00000 0.00048 0.00051 2.63091 R15 2.26219 -0.00425 0.00000 -0.00533 -0.00532 2.25687 R16 2.80681 -0.00216 0.00000 -0.01192 -0.01186 2.79495 R17 5.61982 -0.00080 0.00000 -0.06489 -0.06488 5.55494 R18 2.63629 -0.00096 0.00000 -0.00555 -0.00556 2.63073 R19 2.25770 0.00017 0.00000 -0.00028 -0.00023 2.25747 R20 2.79692 -0.00168 0.00000 -0.00186 -0.00191 2.79502 R21 5.46101 0.00036 0.00000 0.07031 0.07026 5.53127 R22 4.32789 0.00013 0.00000 0.06324 0.06331 4.39120 R23 4.46516 0.00044 0.00000 -0.04642 -0.04632 4.41884 R24 2.01618 0.00012 0.00000 -0.00004 -0.00004 2.01614 R25 2.62765 0.00025 0.00000 -0.00132 -0.00143 2.62622 R26 6.84384 -0.00108 0.00000 -0.04052 -0.04074 6.80310 R27 2.01588 0.00001 0.00000 0.00025 0.00025 2.01613 R28 6.72914 -0.00019 0.00000 0.04744 0.04726 6.77640 R29 2.03148 0.00006 0.00000 0.00091 0.00106 2.03255 R30 2.04499 0.00003 0.00000 0.00022 0.00022 2.04521 R31 2.03512 0.00002 0.00000 -0.00007 -0.00007 2.03505 R32 2.04572 -0.00012 0.00000 -0.00039 -0.00039 2.04533 R33 2.03183 0.00005 0.00000 0.00079 0.00091 2.03274 R34 2.03518 -0.00001 0.00000 -0.00016 -0.00016 2.03503 A1 2.06775 -0.00015 0.00000 -0.00175 -0.00180 2.06595 A2 2.08640 -0.00026 0.00000 -0.00159 -0.00161 2.08479 A3 2.11800 0.00040 0.00000 0.00276 0.00281 2.12081 A4 2.06609 0.00006 0.00000 -0.00028 -0.00034 2.06576 A5 2.12100 -0.00024 0.00000 -0.00017 -0.00008 2.12092 A6 2.08394 0.00017 0.00000 0.00084 0.00079 2.08474 A7 2.09731 -0.00004 0.00000 -0.00154 -0.00157 2.09574 A8 2.19130 0.00024 0.00000 0.00104 0.00101 2.19231 A9 1.71339 -0.00017 0.00000 0.00365 0.00363 1.71703 A10 1.90995 -0.00026 0.00000 -0.00161 -0.00150 1.90845 A11 1.50576 0.00009 0.00000 0.00544 0.00543 1.51119 A12 1.85639 0.00020 0.00000 -0.00442 -0.00453 1.85186 A13 2.08899 0.00036 0.00000 0.00689 0.00683 2.09582 A14 2.18629 0.00027 0.00000 0.00539 0.00532 2.19160 A15 1.72275 -0.00017 0.00000 -0.00452 -0.00459 1.71816 A16 1.91588 -0.00067 0.00000 -0.00707 -0.00702 1.90886 A17 1.52253 0.00002 0.00000 -0.01092 -0.01088 1.51165 A18 1.84784 0.00022 0.00000 0.00293 0.00302 1.85085 A19 2.12144 -0.00002 0.00000 0.00071 0.00048 2.12193 A20 2.12081 0.00024 0.00000 0.00136 0.00135 2.12216 A21 2.12623 0.00003 0.00000 -0.00270 -0.00272 2.12351 A22 1.85816 -0.00041 0.00000 -0.00149 -0.00147 1.85670 A23 2.17862 -0.00021 0.00000 -0.01898 -0.01897 2.15965 A24 2.29871 0.00038 0.00000 0.00420 0.00419 2.30290 A25 2.11973 0.00028 0.00000 0.00357 0.00357 2.12331 A26 1.85796 -0.00046 0.00000 -0.00104 -0.00100 1.85696 A27 2.15568 0.00024 0.00000 0.01055 0.01052 2.16620 A28 2.30542 0.00018 0.00000 -0.00252 -0.00256 2.30286 A29 1.93220 0.00076 0.00000 0.00156 0.00149 1.93369 A30 1.69519 -0.00014 0.00000 -0.00280 -0.00288 1.69231 A31 1.56724 -0.00010 0.00000 -0.00588 -0.00586 1.56138 A32 1.91361 0.00028 0.00000 -0.00289 -0.00286 1.91075 A33 0.87392 -0.00022 0.00000 0.00351 0.00348 0.87740 A34 2.08128 -0.00026 0.00000 0.00153 0.00151 2.08279 A35 1.87789 0.00023 0.00000 0.00303 0.00299 1.88088 A36 2.20561 -0.00001 0.00000 0.00151 0.00150 2.20711 A37 1.61007 0.00002 0.00000 0.00713 0.00712 1.61719 A38 2.42210 0.00000 0.00000 -0.00976 -0.00976 2.41234 A39 1.69204 -0.00002 0.00000 0.00213 0.00203 1.69407 A40 1.90544 0.00011 0.00000 0.00443 0.00442 1.90985 A41 1.56007 -0.00003 0.00000 0.00086 0.00093 1.56099 A42 0.89065 -0.00010 0.00000 -0.00866 -0.00877 0.88188 A43 1.88205 -0.00012 0.00000 -0.00161 -0.00159 1.88047 A44 2.08583 -0.00003 0.00000 -0.00259 -0.00264 2.08319 A45 2.20657 0.00012 0.00000 0.00045 0.00046 2.20703 A46 2.41582 -0.00007 0.00000 0.00163 0.00160 2.41742 A47 1.61583 -0.00002 0.00000 -0.00284 -0.00284 1.61299 A48 1.93017 -0.00034 0.00000 0.00312 0.00309 1.93325 A49 1.92765 0.00003 0.00000 -0.00161 -0.00147 1.92618 A50 1.82892 0.00037 0.00000 0.00230 0.00218 1.83110 A51 1.94081 0.00006 0.00000 -0.00223 -0.00239 1.93842 A52 1.91872 -0.00001 0.00000 -0.00137 -0.00120 1.91753 A53 1.91445 -0.00009 0.00000 0.00003 0.00002 1.91448 A54 2.05871 -0.00029 0.00000 -0.02139 -0.02161 2.03710 A55 0.74978 -0.00025 0.00000 -0.00767 -0.00756 0.74223 A56 2.32928 -0.00026 0.00000 -0.03268 -0.03273 2.29656 A57 1.64529 -0.00001 0.00000 -0.01955 -0.01961 1.62568 A58 1.92869 -0.00013 0.00000 -0.00319 -0.00325 1.92544 A59 1.93073 0.00014 0.00000 0.00446 0.00444 1.93518 A60 1.83189 -0.00005 0.00000 -0.00059 -0.00052 1.83136 A61 1.93757 -0.00007 0.00000 -0.00018 -0.00015 1.93742 A62 1.91410 0.00005 0.00000 0.00065 0.00065 1.91475 A63 1.91809 0.00006 0.00000 -0.00118 -0.00121 1.91688 A64 2.01336 -0.00053 0.00000 0.01420 0.01411 2.02747 A65 0.73519 -0.00102 0.00000 0.00299 0.00306 0.73825 A66 2.27187 -0.00104 0.00000 0.00857 0.00831 2.28018 A67 1.60342 -0.00022 0.00000 0.01449 0.01444 1.61787 D1 -0.00153 0.00008 0.00000 0.00192 0.00189 0.00036 D2 2.97215 0.00000 0.00000 0.00467 0.00457 2.97672 D3 -2.98330 0.00015 0.00000 0.00624 0.00630 -2.97700 D4 -0.00962 0.00008 0.00000 0.00899 0.00898 -0.00064 D5 2.78617 -0.00001 0.00000 -0.00108 -0.00105 2.78512 D6 0.12158 0.00023 0.00000 0.00499 0.00481 0.12639 D7 -1.91871 -0.00001 0.00000 0.00716 0.00716 -1.91155 D8 -0.51693 -0.00008 0.00000 -0.00546 -0.00551 -0.52244 D9 3.10167 0.00016 0.00000 0.00061 0.00035 3.10202 D10 1.06138 -0.00008 0.00000 0.00278 0.00270 1.06407 D11 0.53324 0.00022 0.00000 -0.00906 -0.00903 0.52421 D12 -3.10308 -0.00005 0.00000 0.00226 0.00236 -3.10072 D13 -1.06868 0.00023 0.00000 0.00507 0.00518 -1.06351 D14 -2.77794 0.00013 0.00000 -0.00639 -0.00643 -2.78437 D15 -0.13108 -0.00014 0.00000 0.00493 0.00496 -0.12612 D16 1.90332 0.00014 0.00000 0.00774 0.00778 1.91110 D17 -0.19901 0.00014 0.00000 0.02948 0.02965 -0.16936 D18 -2.90615 0.00033 0.00000 0.03508 0.03509 -2.87105 D19 1.77448 0.00023 0.00000 0.03117 0.03120 1.80568 D20 1.04647 0.00011 0.00000 -0.01000 -0.00997 1.03650 D21 -0.90227 0.00022 0.00000 -0.01034 -0.01030 -0.91256 D22 3.13502 0.00007 0.00000 -0.01238 -0.01239 3.12262 D23 1.49759 0.00006 0.00000 -0.00859 -0.00852 1.48907 D24 3.14017 0.00008 0.00000 -0.01083 -0.01079 3.12938 D25 1.19144 0.00019 0.00000 -0.01117 -0.01112 1.18032 D26 -1.05446 0.00004 0.00000 -0.01321 -0.01322 -1.06768 D27 -2.69189 0.00003 0.00000 -0.00942 -0.00935 -2.70124 D28 -1.23767 -0.00016 0.00000 -0.01109 -0.01096 -1.24863 D29 3.09678 -0.00005 0.00000 -0.01142 -0.01129 3.08550 D30 0.85088 -0.00020 0.00000 -0.01346 -0.01338 0.83750 D31 -0.78654 -0.00021 0.00000 -0.00967 -0.00951 -0.79605 D32 0.12472 0.00010 0.00000 0.03197 0.03203 0.15675 D33 2.81261 0.00007 0.00000 0.04535 0.04537 2.85797 D34 -1.85085 -0.00003 0.00000 0.03225 0.03236 -1.81850 D35 -1.02382 -0.00023 0.00000 -0.01501 -0.01496 -1.03878 D36 -3.10895 0.00007 0.00000 -0.01553 -0.01550 -3.12445 D37 0.92394 0.00004 0.00000 -0.01369 -0.01371 0.91023 D38 -1.48395 0.00019 0.00000 -0.00148 -0.00153 -1.48547 D39 -3.11161 -0.00059 0.00000 -0.02022 -0.02020 -3.13182 D40 1.08644 -0.00030 0.00000 -0.02074 -0.02074 1.06570 D41 -1.16385 -0.00032 0.00000 -0.01891 -0.01895 -1.18280 D42 2.71145 -0.00017 0.00000 -0.00669 -0.00677 2.70468 D43 1.25560 0.00009 0.00000 -0.00990 -0.00993 1.24567 D44 -0.82953 0.00039 0.00000 -0.01042 -0.01047 -0.84000 D45 -3.07982 0.00036 0.00000 -0.00858 -0.00868 -3.08850 D46 0.79548 0.00051 0.00000 0.00364 0.00350 0.79898 D47 -1.07672 -0.00014 0.00000 -0.03176 -0.03168 -1.10840 D48 1.07623 -0.00022 0.00000 -0.03112 -0.03105 1.04518 D49 -3.13896 -0.00011 0.00000 -0.03059 -0.03052 3.11370 D50 -1.05022 0.00009 0.00000 0.00559 0.00598 -1.04425 D51 1.10574 -0.00006 0.00000 0.00380 0.00406 1.10979 D52 -3.11698 0.00006 0.00000 0.00432 0.00458 -3.11240 D53 -2.98696 -0.00003 0.00000 0.00162 0.00154 -2.98542 D54 0.16712 0.00008 0.00000 0.00062 0.00057 0.16769 D55 2.26460 0.00013 0.00000 0.00167 0.00169 2.26629 D56 1.88279 0.00021 0.00000 -0.00893 -0.00891 1.87388 D57 -2.76364 -0.00004 0.00000 -0.01708 -0.01709 -2.78073 D58 -0.09412 -0.00010 0.00000 -0.00550 -0.00547 -0.09959 D59 -1.24459 0.00034 0.00000 -0.01000 -0.00995 -1.25454 D60 0.39217 0.00009 0.00000 -0.01815 -0.01813 0.37404 D61 3.06169 0.00003 0.00000 -0.00657 -0.00651 3.05518 D62 -2.08583 -0.00001 0.00000 -0.01244 -0.01237 -2.09821 D63 2.98078 -0.00016 0.00000 0.00389 0.00397 2.98474 D64 -0.17231 0.00002 0.00000 0.00447 0.00450 -0.16781 D65 -2.27615 -0.00006 0.00000 0.00779 0.00790 -2.26825 D66 -1.86005 -0.00026 0.00000 -0.01323 -0.01316 -1.87321 D67 0.10785 -0.00018 0.00000 -0.00801 -0.00799 0.09987 D68 2.79576 -0.00020 0.00000 -0.01504 -0.01498 2.78078 D69 1.26832 -0.00006 0.00000 -0.01250 -0.01249 1.25583 D70 -3.04696 0.00002 0.00000 -0.00728 -0.00732 -3.05427 D71 -0.35905 0.00000 0.00000 -0.01432 -0.01431 -0.37336 D72 2.05390 -0.00024 0.00000 0.03090 0.03069 2.08458 D73 -0.01365 0.00007 0.00000 0.01495 0.01492 0.00128 D74 -1.83338 0.00010 0.00000 0.01137 0.01145 -1.82193 D75 1.80209 0.00018 0.00000 0.02011 0.02019 1.82228 D76 -0.92670 0.00006 0.00000 0.02411 0.02428 -0.90242 D77 1.81127 0.00013 0.00000 0.01190 0.01178 1.82305 D78 -0.00847 0.00016 0.00000 0.00833 0.00831 -0.00016 D79 -2.65618 0.00024 0.00000 0.01707 0.01704 -2.63914 D80 0.89822 0.00012 0.00000 0.02106 0.02113 0.91935 D81 -1.84558 -0.00002 0.00000 0.02460 0.02452 -1.82106 D82 2.61787 0.00001 0.00000 0.02102 0.02105 2.63892 D83 -0.02984 0.00009 0.00000 0.02976 0.02978 -0.00006 D84 -2.75863 -0.00003 0.00000 0.03375 0.03387 -2.72475 D85 0.87977 0.00004 0.00000 0.02159 0.02145 0.90122 D86 -0.93997 0.00007 0.00000 0.01802 0.01798 -0.92198 D87 2.69551 0.00016 0.00000 0.02676 0.02672 2.72222 D88 -0.03328 0.00004 0.00000 0.03075 0.03081 -0.00247 D89 2.97510 0.00000 0.00000 0.02020 0.02007 2.99517 D90 -0.55329 0.00020 0.00000 -0.00307 -0.00302 -0.55631 D91 -1.77484 -0.00017 0.00000 0.00679 0.00675 -1.76808 D92 0.97996 0.00003 0.00000 -0.01648 -0.01634 0.96362 D93 1.69862 -0.00022 0.00000 0.00884 0.00887 1.70749 D94 -1.82977 -0.00002 0.00000 -0.01443 -0.01423 -1.84399 D95 -2.98761 -0.00017 0.00000 0.00154 0.00160 -2.98601 D96 0.52496 -0.00009 0.00000 0.02407 0.02432 0.54928 D97 -1.69556 -0.00001 0.00000 -0.00408 -0.00422 -1.69978 D98 1.81702 0.00007 0.00000 0.01844 0.01850 1.83552 D99 1.77506 -0.00014 0.00000 -0.00112 -0.00119 1.77387 D100 -0.99555 -0.00005 0.00000 0.02140 0.02153 -0.97402 D101 0.09876 -0.00025 0.00000 -0.02548 -0.02527 0.07349 D102 -0.27509 -0.00012 0.00000 -0.01933 -0.01920 -0.29429 D103 0.07221 -0.00023 0.00000 -0.01256 -0.01250 0.05970 D104 -2.04958 -0.00009 0.00000 -0.02406 -0.02390 -2.07348 D105 -2.42343 0.00004 0.00000 -0.01791 -0.01783 -2.44126 D106 -2.07614 -0.00007 0.00000 -0.01114 -0.01113 -2.08727 D107 2.10997 0.00000 0.00000 -0.02168 -0.02154 2.08844 D108 1.73612 0.00012 0.00000 -0.01554 -0.01547 1.72066 D109 2.08342 0.00002 0.00000 -0.00877 -0.00877 2.07465 D110 -0.08778 0.00049 0.00000 0.02303 0.02310 -0.06467 D111 0.26353 -0.00053 0.00000 0.04009 0.04022 0.30375 D112 -0.07394 0.00035 0.00000 0.01635 0.01642 -0.05752 D113 2.06003 0.00037 0.00000 0.02196 0.02197 2.08200 D114 2.41134 -0.00064 0.00000 0.03902 0.03909 2.45042 D115 2.07387 0.00023 0.00000 0.01528 0.01529 2.08916 D116 -2.10255 0.00043 0.00000 0.02186 0.02188 -2.08068 D117 -1.75125 -0.00059 0.00000 0.03892 0.03899 -1.71225 D118 -2.08872 0.00029 0.00000 0.01518 0.01520 -2.07352 Item Value Threshold Converged? Maximum Force 0.004254 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.088637 0.001800 NO RMS Displacement 0.016777 0.001200 NO Predicted change in Energy=-1.605818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693985 -0.693689 0.233206 2 1 0 -1.210827 -1.530291 -0.190858 3 6 0 0.685030 -0.704988 0.229618 4 1 0 1.185694 -1.549863 -0.197439 5 6 0 -1.407550 0.438425 0.588596 6 1 0 -0.996751 1.132206 1.290030 7 6 0 1.419049 0.415462 0.580513 8 1 0 1.024180 1.115563 1.284840 9 8 0 2.780416 0.510311 0.562641 10 8 0 -2.766907 0.556148 0.579592 11 6 0 1.151127 0.948046 -2.113199 12 6 0 -1.140581 0.966386 -2.109788 13 8 0 -0.000051 0.404405 -2.676680 14 8 0 -2.229378 0.759556 -2.555679 15 8 0 2.234989 0.723450 -2.561657 16 6 0 0.708107 1.753198 -0.954333 17 1 0 1.348820 2.515920 -0.572225 18 6 0 -0.681585 1.764284 -0.952075 19 1 0 -1.308733 2.537136 -0.567841 20 6 0 -3.614293 -0.462077 -0.013275 21 1 0 -3.386628 -0.587425 -1.056980 22 1 0 -3.510877 -1.396795 0.522393 23 1 0 -4.617763 -0.088007 0.100043 24 6 0 3.606882 -0.529227 -0.021882 25 1 0 3.489196 -1.455346 0.525770 26 1 0 3.373190 -0.664614 -1.063104 27 1 0 4.617330 -0.171673 0.082227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070915 0.000000 3 C 1.379066 2.110024 0.000000 4 H 2.109901 2.396610 1.070913 0.000000 5 C 1.384615 2.126521 2.411463 3.360960 0.000000 6 H 2.131300 3.054137 2.707055 3.764190 1.068690 7 C 2.411587 3.361133 1.384673 2.126539 2.826704 8 H 2.707659 3.764769 2.131413 3.054134 2.618508 9 O 3.691829 4.545529 2.445096 2.713885 4.188663 10 O 2.445216 2.714444 3.691723 4.545560 1.364475 11 C 3.406662 3.926369 2.904920 3.148155 3.755827 12 C 2.906014 3.149702 3.405755 3.924301 2.762479 13 O 3.186659 3.374662 3.185382 3.372209 3.555874 14 O 3.499605 3.445755 4.289119 4.749466 3.265730 15 O 4.289339 4.751177 3.497716 3.443617 4.824253 16 C 3.059962 3.878982 2.728544 3.422162 2.930062 17 H 3.888876 4.803026 3.384940 4.086278 3.641574 18 C 2.728860 3.422539 3.059631 3.878115 2.158378 19 H 3.384940 4.086033 3.888753 4.802387 2.398270 20 C 2.939830 2.636146 4.313025 4.925147 2.458224 21 H 2.987675 2.524534 4.271716 4.750918 2.770747 22 H 2.917682 2.411800 4.262623 4.753879 2.792203 23 H 3.972483 3.711068 5.340138 5.992131 3.289572 24 C 4.311562 4.923515 2.937917 2.633375 5.143302 25 H 4.262008 4.754933 2.917891 2.416213 5.250565 26 H 4.268861 4.745885 2.983113 2.513599 5.176899 27 H 5.339041 5.990646 3.971037 3.708604 6.076826 6 7 8 9 10 6 H 0.000000 7 C 2.617867 0.000000 8 H 2.021007 1.068709 0.000000 9 O 3.896516 1.364784 1.993054 0.000000 10 O 1.992490 4.188320 3.896493 5.547538 0.000000 11 C 4.028556 2.758897 3.404533 3.163276 4.770293 12 C 3.406897 3.754057 4.028889 4.766980 3.169542 13 O 4.154263 3.552925 4.153124 4.270294 4.275726 14 O 4.055578 4.823393 5.045985 5.906274 3.187513 15 O 5.044474 3.260957 4.051586 3.178703 5.908840 16 C 2.886060 2.156555 2.349548 2.853146 3.982660 17 H 3.299146 2.397010 2.348421 2.712905 4.701765 18 C 2.350721 2.929302 2.886912 3.981490 2.855550 19 H 2.350074 3.641567 3.300876 4.701824 2.714257 20 C 3.330446 5.143656 5.068479 6.493806 1.451322 21 H 3.765249 5.175104 5.276317 6.469979 2.090498 22 H 3.647731 5.252792 5.240230 6.574118 2.090634 23 H 4.002089 6.076795 5.889300 7.436735 2.017566 24 C 5.067042 2.458033 3.329145 1.450983 6.493457 25 H 5.234810 2.790775 3.641711 2.089865 6.571744 26 H 5.278465 2.772491 3.768251 2.091620 6.472210 27 H 5.888701 3.289684 4.001748 2.017463 7.436670 11 12 13 14 15 11 C 0.000000 12 C 2.291784 0.000000 13 O 1.392217 1.392120 0.000000 14 O 3.414547 1.194603 2.260680 0.000000 15 O 1.194284 3.414333 2.260624 4.464516 0.000000 16 C 1.479022 2.317714 2.299393 3.490050 2.444430 17 H 2.207241 3.310932 3.272106 4.452236 2.820653 18 C 2.318035 1.479060 2.299570 2.444726 3.490056 19 H 3.311231 2.207517 3.272368 2.821148 4.452271 20 C 5.395124 3.543322 4.572447 3.142324 6.489516 21 H 4.905557 2.927023 3.882790 2.323722 5.965318 22 H 5.846273 4.258087 5.079792 3.970720 6.857242 23 H 6.265137 4.252752 5.410724 3.670914 7.396169 24 C 3.547770 5.397648 4.574886 6.491765 3.146704 25 H 4.266968 5.851989 5.088143 6.863177 3.981506 26 H 2.939547 4.912213 3.889111 5.970327 2.338351 27 H 4.253026 6.265273 5.409588 7.396158 3.669730 16 17 18 19 20 16 C 0.000000 17 H 1.066895 0.000000 18 C 1.389738 2.198132 0.000000 19 H 2.198085 2.657641 1.066888 0.000000 20 C 4.947341 5.814927 3.799843 3.823406 0.000000 21 H 4.717617 5.682447 3.585917 3.784150 1.075577 22 H 5.468364 6.334365 4.491254 4.638304 1.082281 23 H 5.732944 6.544654 4.475649 4.276345 1.076904 24 C 3.805499 3.830749 4.951403 5.819271 7.221492 25 H 4.496656 4.643033 5.472244 6.336877 7.192823 26 H 3.600043 3.801951 4.727904 5.693583 7.068811 27 H 4.479019 4.281895 5.735522 6.548165 8.237298 21 22 23 24 25 21 H 0.000000 22 H 1.779027 0.000000 23 H 1.761765 1.765362 0.000000 24 C 7.069935 7.191063 8.237374 0.000000 25 H 7.108821 7.000318 8.232475 1.082345 0.000000 26 H 6.760261 7.102131 8.095723 1.075678 1.778548 27 H 8.095307 8.231793 9.235490 1.076889 1.765569 26 27 26 H 0.000000 27 H 1.761436 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.688901 1.268095 -0.736311 2 1 0 1.197617 1.149143 -1.671146 3 6 0 -0.690165 1.266628 -0.735904 4 1 0 -1.198991 1.146247 -1.670494 5 6 0 1.413034 1.225107 0.443071 6 1 0 1.009568 1.653374 1.335203 7 6 0 -1.413667 1.221348 0.443848 8 1 0 -1.011438 1.651317 1.335743 9 8 0 -2.774172 1.170923 0.539341 10 8 0 2.773360 1.179067 0.538909 11 6 0 -1.145629 -1.494919 0.041896 12 6 0 1.146154 -1.494739 0.039953 13 8 0 -0.000254 -1.842428 -0.669174 14 8 0 2.232324 -1.844234 -0.313833 15 8 0 -2.232191 -1.843828 -0.310182 16 6 0 -0.693552 -0.671707 1.184461 17 1 0 -1.326857 -0.567736 2.036739 18 6 0 0.696186 -0.671407 1.183313 19 1 0 1.330783 -0.567107 2.034581 20 6 0 3.610717 0.962271 -0.626496 21 1 0 3.380182 0.020380 -1.091857 22 1 0 3.499963 1.779711 -1.327109 23 1 0 4.617641 0.945234 -0.245006 24 6 0 -3.610773 0.966856 -0.628480 25 1 0 -3.500337 1.793011 -1.318944 26 1 0 -3.380055 0.031289 -1.106568 27 1 0 -4.617848 0.943942 -0.247737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0332172 0.4935377 0.3871652 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8761260764 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630724551 A.U. after 13 cycles Convg = 0.6574D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012686 -0.000056088 0.000026534 2 1 -0.000006255 0.000009736 -0.000031585 3 6 -0.000020342 -0.000024698 0.000001906 4 1 0.000004565 0.000003745 -0.000010656 5 6 0.000128385 0.000154977 -0.000079268 6 1 0.000035313 -0.000029571 0.000015225 7 6 -0.000130356 0.000102121 -0.000040923 8 1 -0.000038002 -0.000031529 0.000005741 9 8 0.000073768 0.000059684 -0.000094669 10 8 -0.000128455 0.000032723 -0.000067599 11 6 -0.000364033 0.000100929 0.000198779 12 6 0.000138433 0.000068769 0.000043151 13 8 -0.000080667 -0.000087545 -0.000042786 14 8 -0.000322734 -0.000062752 -0.000171321 15 8 0.000717203 -0.000162028 -0.000276396 16 6 -0.000160256 0.000014771 0.000275089 17 1 -0.000030046 0.000042762 -0.000051562 18 6 0.000239961 -0.000027436 0.000213617 19 1 0.000006508 0.000026520 -0.000048722 20 6 -0.000070460 -0.000026392 -0.000048959 21 1 0.000022224 -0.000034516 0.000141394 22 1 -0.000026970 -0.000031554 -0.000002866 23 1 -0.000009369 -0.000008864 0.000012356 24 6 0.000106128 -0.000137242 -0.000032488 25 1 0.000080051 -0.000039665 -0.000035566 26 1 -0.000160260 0.000143193 0.000075815 27 1 0.000008351 -0.000000052 0.000025758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717203 RMS 0.000133541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000620498 RMS 0.000062010 Search for a saddle point. Step number 104 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 68 75 76 78 79 80 83 84 85 86 93 95 96 97 98 99 100 102 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06184 0.00024 0.00048 0.00159 0.00244 Eigenvalues --- 0.00267 0.00631 0.00853 0.00947 0.01253 Eigenvalues --- 0.01488 0.01704 0.01924 0.02011 0.02038 Eigenvalues --- 0.02150 0.02737 0.02768 0.03288 0.03698 Eigenvalues --- 0.03808 0.04196 0.04293 0.04654 0.04806 Eigenvalues --- 0.04844 0.05145 0.05254 0.05553 0.05639 Eigenvalues --- 0.05985 0.06218 0.07391 0.07992 0.08410 Eigenvalues --- 0.09660 0.10932 0.11119 0.11711 0.12095 Eigenvalues --- 0.12379 0.12756 0.14625 0.14685 0.15042 Eigenvalues --- 0.15468 0.16561 0.16685 0.18187 0.18424 Eigenvalues --- 0.21206 0.28483 0.30219 0.32024 0.33367 Eigenvalues --- 0.34560 0.35178 0.36640 0.36839 0.39229 Eigenvalues --- 0.40041 0.40051 0.40189 0.40418 0.40581 Eigenvalues --- 0.40692 0.40787 0.40969 0.41185 0.41683 Eigenvalues --- 0.45520 0.50562 0.54685 0.73392 0.81240 Eigenvectors required to have negative eigenvalues: R11 R8 D33 D11 D18 1 0.52622 0.52586 0.15035 -0.14579 -0.14431 D14 D5 D8 D82 D60 1 -0.14300 0.14257 0.14067 0.13636 -0.11858 RFO step: Lambda0=1.050389521D-07 Lambda=-9.86462634D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00615351 RMS(Int)= 0.00012676 Iteration 2 RMS(Cart)= 0.00009061 RMS(Int)= 0.00006011 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02374 0.00001 0.00000 0.00003 0.00003 2.02376 R2 2.60606 0.00002 0.00000 0.00017 0.00017 2.60623 R3 2.61654 0.00004 0.00000 -0.00026 -0.00028 2.61627 R4 2.02373 0.00000 0.00000 0.00004 0.00004 2.02378 R5 2.61665 0.00004 0.00000 -0.00025 -0.00023 2.61642 R6 2.01953 0.00000 0.00000 0.00003 0.00003 2.01956 R7 2.57848 0.00014 0.00000 0.00116 0.00116 2.57964 R8 4.07874 -0.00012 0.00000 -0.00022 -0.00017 4.07858 R9 2.01957 0.00000 0.00000 0.00001 0.00001 2.01958 R10 2.57907 0.00014 0.00000 0.00059 0.00059 2.57966 R11 4.07530 -0.00011 0.00000 0.00271 0.00272 4.07802 R12 2.74196 0.00007 0.00000 0.00059 0.00060 2.74256 R13 2.74260 0.00002 0.00000 -0.00065 -0.00056 2.74204 R14 2.63091 0.00015 0.00000 0.00021 0.00025 2.63116 R15 2.25687 0.00062 0.00000 0.00105 0.00104 2.25791 R16 2.79495 0.00012 0.00000 0.00138 0.00137 2.79632 R17 5.55494 0.00003 0.00000 -0.02357 -0.02355 5.53138 R18 2.63073 0.00007 0.00000 0.00111 0.00113 2.63186 R19 2.25747 0.00030 0.00000 -0.00010 0.00013 2.25760 R20 2.79502 0.00013 0.00000 0.00067 0.00073 2.79575 R21 5.53127 0.00004 0.00000 0.01057 0.01049 5.54176 R22 4.39120 -0.00001 0.00000 0.02216 0.02226 4.41346 R23 4.41884 -0.00013 0.00000 -0.02331 -0.02329 4.39556 R24 2.01614 -0.00001 0.00000 -0.00004 -0.00004 2.01610 R25 2.62622 -0.00007 0.00000 -0.00067 -0.00071 2.62552 R26 6.80310 0.00009 0.00000 -0.02796 -0.02798 6.77511 R27 2.01613 0.00000 0.00000 -0.00004 -0.00004 2.01608 R28 6.77640 0.00011 0.00000 0.02111 0.02091 6.79731 R29 2.03255 -0.00007 0.00000 -0.00016 -0.00015 2.03240 R30 2.04521 0.00002 0.00000 0.00014 0.00014 2.04535 R31 2.03505 0.00001 0.00000 -0.00005 -0.00005 2.03500 R32 2.04533 0.00001 0.00000 -0.00006 -0.00006 2.04528 R33 2.03274 -0.00006 0.00000 -0.00052 -0.00049 2.03224 R34 2.03503 0.00001 0.00000 0.00001 0.00001 2.03504 A1 2.06595 0.00002 0.00000 -0.00026 -0.00026 2.06569 A2 2.08479 0.00000 0.00000 -0.00009 -0.00009 2.08471 A3 2.12081 -0.00002 0.00000 0.00021 0.00020 2.12102 A4 2.06576 0.00001 0.00000 0.00007 0.00006 2.06582 A5 2.12092 -0.00002 0.00000 0.00010 0.00012 2.12104 A6 2.08474 0.00000 0.00000 -0.00011 -0.00012 2.08462 A7 2.09574 -0.00001 0.00000 0.00019 0.00018 2.09593 A8 2.19231 -0.00002 0.00000 -0.00104 -0.00105 2.19126 A9 1.71703 -0.00001 0.00000 0.00114 0.00115 1.71817 A10 1.90845 0.00002 0.00000 0.00126 0.00130 1.90975 A11 1.51119 0.00000 0.00000 -0.00012 -0.00012 1.51108 A12 1.85186 0.00003 0.00000 -0.00182 -0.00187 1.84999 A13 2.09582 -0.00002 0.00000 -0.00046 -0.00045 2.09537 A14 2.19160 0.00000 0.00000 0.00023 0.00021 2.19182 A15 1.71816 -0.00001 0.00000 -0.00103 -0.00103 1.71713 A16 1.90886 0.00002 0.00000 0.00041 0.00042 1.90928 A17 1.51165 0.00001 0.00000 -0.00034 -0.00035 1.51130 A18 1.85085 0.00001 0.00000 0.00096 0.00096 1.85182 A19 2.12193 0.00003 0.00000 -0.00007 -0.00011 2.12182 A20 2.12216 0.00000 0.00000 -0.00055 -0.00054 2.12162 A21 2.12351 -0.00003 0.00000 -0.00011 -0.00010 2.12341 A22 1.85670 -0.00004 0.00000 0.00021 0.00022 1.85692 A23 2.15965 0.00004 0.00000 0.00556 0.00556 2.16521 A24 2.30290 0.00006 0.00000 -0.00009 -0.00011 2.30279 A25 2.12331 -0.00003 0.00000 0.00015 0.00023 2.12353 A26 1.85696 -0.00003 0.00000 -0.00048 -0.00052 1.85643 A27 2.16620 0.00002 0.00000 -0.01366 -0.01367 2.15253 A28 2.30286 0.00005 0.00000 0.00033 0.00029 2.30315 A29 1.93369 -0.00001 0.00000 -0.00017 -0.00018 1.93352 A30 1.69231 -0.00002 0.00000 0.00190 0.00188 1.69420 A31 1.56138 0.00003 0.00000 -0.00072 -0.00071 1.56067 A32 1.91075 0.00000 0.00000 -0.00065 -0.00065 1.91010 A33 0.87740 0.00001 0.00000 0.00304 0.00303 0.88043 A34 2.08279 0.00000 0.00000 0.00040 0.00040 2.08319 A35 1.88088 0.00003 0.00000 -0.00045 -0.00046 1.88042 A36 2.20711 -0.00004 0.00000 -0.00005 -0.00005 2.20706 A37 1.61719 0.00000 0.00000 -0.00316 -0.00316 1.61403 A38 2.41234 0.00004 0.00000 0.00360 0.00360 2.41594 A39 1.69407 -0.00002 0.00000 -0.00311 -0.00316 1.69091 A40 1.90985 0.00003 0.00000 0.00077 0.00077 1.91062 A41 1.56099 0.00000 0.00000 0.00096 0.00100 1.56199 A42 0.88188 -0.00002 0.00000 -0.00564 -0.00568 0.87620 A43 1.88047 0.00004 0.00000 0.00078 0.00081 1.88128 A44 2.08319 -0.00002 0.00000 -0.00032 -0.00036 2.08283 A45 2.20703 -0.00003 0.00000 0.00000 0.00001 2.20705 A46 2.41742 0.00003 0.00000 -0.01022 -0.01022 2.40720 A47 1.61299 0.00000 0.00000 0.00933 0.00932 1.62231 A48 1.93325 -0.00003 0.00000 0.00122 0.00103 1.93429 A49 1.92618 0.00003 0.00000 -0.00034 -0.00021 1.92597 A50 1.83110 0.00001 0.00000 0.00014 0.00013 1.83123 A51 1.93842 -0.00001 0.00000 -0.00100 -0.00102 1.93740 A52 1.91753 0.00002 0.00000 -0.00040 -0.00030 1.91723 A53 1.91448 -0.00001 0.00000 0.00046 0.00044 1.91492 A54 2.03710 0.00003 0.00000 -0.00674 -0.00680 2.03030 A55 0.74223 0.00008 0.00000 -0.00285 -0.00275 0.73947 A56 2.29656 0.00008 0.00000 -0.01937 -0.01957 2.27698 A57 1.62568 0.00002 0.00000 -0.00535 -0.00524 1.62043 A58 1.92544 0.00006 0.00000 0.00089 0.00088 1.92633 A59 1.93518 -0.00005 0.00000 -0.00219 -0.00217 1.93300 A60 1.83136 0.00001 0.00000 -0.00027 -0.00027 1.83109 A61 1.93742 -0.00001 0.00000 0.00092 0.00092 1.93833 A62 1.91475 -0.00003 0.00000 -0.00005 -0.00005 1.91470 A63 1.91688 0.00002 0.00000 0.00065 0.00064 1.91752 A64 2.02747 0.00005 0.00000 0.01092 0.01091 2.03838 A65 0.73825 0.00015 0.00000 0.00467 0.00468 0.74293 A66 2.28018 0.00016 0.00000 0.01412 0.01413 2.29430 A67 1.61787 0.00003 0.00000 0.00859 0.00858 1.62645 D1 0.00036 -0.00001 0.00000 -0.00110 -0.00111 -0.00076 D2 2.97672 -0.00001 0.00000 -0.00067 -0.00070 2.97602 D3 -2.97700 0.00001 0.00000 -0.00009 -0.00008 -2.97708 D4 -0.00064 0.00001 0.00000 0.00035 0.00033 -0.00031 D5 2.78512 0.00001 0.00000 -0.00053 -0.00053 2.78459 D6 0.12639 0.00002 0.00000 -0.00196 -0.00202 0.12437 D7 -1.91155 0.00001 0.00000 0.00003 0.00003 -1.91152 D8 -0.52244 0.00000 0.00000 -0.00157 -0.00159 -0.52403 D9 3.10202 0.00001 0.00000 -0.00300 -0.00308 3.09894 D10 1.06407 -0.00001 0.00000 -0.00101 -0.00103 1.06305 D11 0.52421 0.00000 0.00000 -0.00170 -0.00168 0.52253 D12 -3.10072 0.00000 0.00000 -0.00112 -0.00110 -3.10183 D13 -1.06351 0.00000 0.00000 -0.00062 -0.00061 -1.06411 D14 -2.78437 -0.00001 0.00000 -0.00124 -0.00125 -2.78561 D15 -0.12612 -0.00001 0.00000 -0.00067 -0.00067 -0.12679 D16 1.91110 0.00000 0.00000 -0.00017 -0.00017 1.91093 D17 -0.16936 0.00003 0.00000 0.01217 0.01221 -0.15715 D18 -2.87105 0.00005 0.00000 0.01104 0.01104 -2.86002 D19 1.80568 0.00003 0.00000 0.01145 0.01145 1.81713 D20 1.03650 0.00001 0.00000 0.00441 0.00445 1.04095 D21 -0.91256 -0.00003 0.00000 0.00468 0.00470 -0.90786 D22 3.12262 -0.00001 0.00000 0.00404 0.00403 3.12666 D23 1.48907 0.00000 0.00000 -0.00762 -0.00763 1.48144 D24 3.12938 0.00000 0.00000 0.00460 0.00464 3.13402 D25 1.18032 -0.00004 0.00000 0.00487 0.00489 1.18521 D26 -1.06768 -0.00001 0.00000 0.00423 0.00422 -1.06346 D27 -2.70124 -0.00001 0.00000 -0.00743 -0.00744 -2.70868 D28 -1.24863 0.00002 0.00000 0.00582 0.00589 -1.24274 D29 3.08550 -0.00002 0.00000 0.00608 0.00614 3.09164 D30 0.83750 0.00001 0.00000 0.00544 0.00547 0.84297 D31 -0.79605 0.00001 0.00000 -0.00621 -0.00619 -0.80224 D32 0.15675 -0.00002 0.00000 0.01212 0.01213 0.16888 D33 2.85797 -0.00003 0.00000 0.01244 0.01245 2.87042 D34 -1.81850 -0.00001 0.00000 0.01253 0.01255 -1.80595 D35 -1.03878 -0.00001 0.00000 0.00406 0.00408 -1.03470 D36 -3.12445 -0.00001 0.00000 0.00365 0.00366 -3.12079 D37 0.91023 0.00001 0.00000 0.00420 0.00421 0.91444 D38 -1.48547 -0.00004 0.00000 -0.00007 -0.00006 -1.48554 D39 -3.13182 0.00001 0.00000 0.00459 0.00460 -3.12722 D40 1.06570 0.00001 0.00000 0.00418 0.00418 1.06988 D41 -1.18280 0.00004 0.00000 0.00473 0.00473 -1.17808 D42 2.70468 -0.00002 0.00000 0.00046 0.00046 2.70513 D43 1.24567 -0.00001 0.00000 0.00422 0.00422 1.24989 D44 -0.84000 -0.00002 0.00000 0.00381 0.00380 -0.83620 D45 -3.08850 0.00001 0.00000 0.00436 0.00435 -3.08416 D46 0.79898 -0.00004 0.00000 0.00009 0.00008 0.79905 D47 -1.10840 0.00002 0.00000 -0.01071 -0.01070 -1.11910 D48 1.04518 0.00001 0.00000 -0.01044 -0.01043 1.03475 D49 3.11370 0.00002 0.00000 -0.01095 -0.01094 3.10277 D50 -1.04425 0.00000 0.00000 0.01057 0.01074 -1.03351 D51 1.10979 -0.00001 0.00000 0.00990 0.01000 1.11979 D52 -3.11240 0.00000 0.00000 0.01035 0.01049 -3.10192 D53 -2.98542 0.00003 0.00000 0.00117 0.00116 -2.98426 D54 0.16769 0.00002 0.00000 0.00047 0.00047 0.16817 D55 2.26629 0.00001 0.00000 0.00015 0.00016 2.26645 D56 1.87388 0.00000 0.00000 -0.00004 -0.00005 1.87383 D57 -2.78073 0.00002 0.00000 0.00028 0.00027 -2.78046 D58 -0.09959 -0.00001 0.00000 0.00003 0.00003 -0.09956 D59 -1.25454 -0.00002 0.00000 -0.00083 -0.00083 -1.25536 D60 0.37404 0.00000 0.00000 -0.00052 -0.00051 0.37353 D61 3.05518 -0.00003 0.00000 -0.00077 -0.00075 3.05443 D62 -2.09821 0.00006 0.00000 0.00404 0.00408 -2.09413 D63 2.98474 -0.00002 0.00000 -0.00023 -0.00022 2.98453 D64 -0.16781 -0.00002 0.00000 -0.00072 -0.00073 -0.16854 D65 -2.26825 0.00000 0.00000 0.00277 0.00283 -2.26542 D66 -1.87321 -0.00002 0.00000 0.00097 0.00099 -1.87223 D67 0.09987 0.00001 0.00000 0.00077 0.00078 0.10065 D68 2.78078 -0.00001 0.00000 0.00168 0.00169 2.78247 D69 1.25583 -0.00001 0.00000 0.00040 0.00040 1.25623 D70 -3.05427 0.00002 0.00000 0.00020 0.00019 -3.05408 D71 -0.37336 -0.00001 0.00000 0.00111 0.00111 -0.37226 D72 2.08458 0.00000 0.00000 0.02783 0.02787 2.11245 D73 0.00128 0.00001 0.00000 -0.00508 -0.00511 -0.00383 D74 -1.82193 0.00000 0.00000 -0.00221 -0.00219 -1.82412 D75 1.82228 0.00002 0.00000 -0.00311 -0.00309 1.81919 D76 -0.90242 0.00002 0.00000 -0.00161 -0.00157 -0.90398 D77 1.82305 0.00001 0.00000 -0.00339 -0.00344 1.81960 D78 -0.00016 0.00000 0.00000 -0.00052 -0.00053 -0.00069 D79 -2.63914 0.00002 0.00000 -0.00142 -0.00142 -2.64056 D80 0.91935 0.00001 0.00000 0.00008 0.00010 0.91945 D81 -1.82106 -0.00001 0.00000 -0.00352 -0.00357 -1.82463 D82 2.63892 -0.00002 0.00000 -0.00065 -0.00065 2.63827 D83 -0.00006 0.00000 0.00000 -0.00155 -0.00154 -0.00160 D84 -2.72475 0.00000 0.00000 -0.00005 -0.00002 -2.72478 D85 0.90122 0.00001 0.00000 -0.00265 -0.00270 0.89853 D86 -0.92198 0.00000 0.00000 0.00022 0.00022 -0.92176 D87 2.72222 0.00002 0.00000 -0.00068 -0.00067 2.72155 D88 -0.00247 0.00002 0.00000 0.00082 0.00085 -0.00162 D89 2.99517 -0.00001 0.00000 -0.00634 -0.00635 2.98882 D90 -0.55631 -0.00001 0.00000 -0.00037 -0.00038 -0.55669 D91 -1.76808 0.00003 0.00000 -0.00436 -0.00438 -1.77246 D92 0.96362 0.00003 0.00000 0.00160 0.00159 0.96521 D93 1.70749 0.00002 0.00000 -0.00508 -0.00509 1.70240 D94 -1.84399 0.00002 0.00000 0.00088 0.00088 -1.84312 D95 -2.98601 0.00000 0.00000 -0.01890 -0.01899 -3.00500 D96 0.54928 0.00002 0.00000 0.01548 0.01559 0.56487 D97 -1.69978 -0.00002 0.00000 -0.01328 -0.01336 -1.71314 D98 1.83552 0.00000 0.00000 0.02109 0.02122 1.85674 D99 1.77387 -0.00001 0.00000 -0.01198 -0.01203 1.76184 D100 -0.97402 0.00001 0.00000 0.02240 0.02255 -0.95147 D101 0.07349 0.00002 0.00000 -0.02371 -0.02376 0.04972 D102 -0.29429 -0.00005 0.00000 -0.03333 -0.03300 -0.32730 D103 0.05970 0.00003 0.00000 -0.01025 -0.01030 0.04940 D104 -2.07348 0.00001 0.00000 -0.02343 -0.02350 -2.09698 D105 -2.44126 -0.00006 0.00000 -0.03305 -0.03274 -2.47400 D106 -2.08727 0.00002 0.00000 -0.00997 -0.01004 -2.09731 D107 2.08844 0.00002 0.00000 -0.02307 -0.02318 2.06526 D108 1.72066 -0.00005 0.00000 -0.03269 -0.03242 1.68824 D109 2.07465 0.00003 0.00000 -0.00961 -0.00972 2.06494 D110 -0.06467 -0.00003 0.00000 0.00200 0.00198 -0.06269 D111 0.30375 0.00009 0.00000 0.00544 0.00547 0.30922 D112 -0.05752 -0.00002 0.00000 0.00411 0.00412 -0.05340 D113 2.08200 -0.00001 0.00000 0.00224 0.00222 2.08422 D114 2.45042 0.00012 0.00000 0.00569 0.00571 2.45614 D115 2.08916 0.00001 0.00000 0.00436 0.00436 2.09352 D116 -2.08068 -0.00004 0.00000 0.00322 0.00320 -2.07748 D117 -1.71225 0.00009 0.00000 0.00666 0.00669 -1.70557 D118 -2.07352 -0.00002 0.00000 0.00533 0.00533 -2.06819 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.043562 0.001800 NO RMS Displacement 0.006182 0.001200 NO Predicted change in Energy=-4.981681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695174 -0.692852 0.232818 2 1 0 -1.211769 -1.528616 -0.193232 3 6 0 0.683923 -0.705565 0.232019 4 1 0 1.184652 -1.550976 -0.193958 5 6 0 -1.408462 0.439732 0.586692 6 1 0 -0.999334 1.132549 1.290078 7 6 0 1.418454 0.413830 0.584725 8 1 0 1.021924 1.114675 1.287386 9 8 0 2.780293 0.507034 0.570843 10 8 0 -2.768296 0.558377 0.571152 11 6 0 1.150200 0.944171 -2.113327 12 6 0 -1.141884 0.971079 -2.107524 13 8 0 -0.003546 0.404159 -2.675376 14 8 0 -2.232051 0.768257 -2.552089 15 8 0 2.233193 0.716078 -2.563578 16 6 0 0.711285 1.751791 -0.953690 17 1 0 1.354763 2.512661 -0.572600 18 6 0 -0.677987 1.767387 -0.950175 19 1 0 -1.302273 2.541878 -0.564647 20 6 0 -3.613339 -0.465684 -0.014232 21 1 0 -3.374928 -0.610477 -1.052928 22 1 0 -3.519860 -1.391832 0.538037 23 1 0 -4.616331 -0.085461 0.081153 24 6 0 3.606651 -0.526941 -0.024393 25 1 0 3.495318 -1.456929 0.517947 26 1 0 3.366161 -0.655121 -1.064709 27 1 0 4.616522 -0.166697 0.076059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070930 0.000000 3 C 1.379155 2.109952 0.000000 4 H 2.110037 2.396525 1.070937 0.000000 5 C 1.384469 2.126350 2.411549 3.361037 0.000000 6 H 2.131291 3.054036 2.707675 3.764766 1.068706 7 C 2.411639 3.361009 1.384551 2.126375 2.827035 8 H 2.706972 3.764121 2.131037 3.053941 2.617880 9 O 3.692270 4.545794 2.445397 2.714111 4.189326 10 O 2.444970 2.713411 3.691933 4.545388 1.365089 11 C 3.404357 3.921777 2.905115 3.148161 3.753839 12 C 2.906101 3.149265 3.408544 3.928774 2.759020 13 O 3.184238 3.369934 3.187012 3.375174 3.551920 14 O 3.500363 3.446854 4.292588 4.755363 3.261621 15 O 4.287219 4.746046 3.498095 3.442974 4.823092 16 C 3.059772 3.877821 2.728599 3.421920 2.930460 17 H 3.889248 4.802387 3.384437 4.084783 3.643679 18 C 2.729935 3.423670 3.060698 3.879796 2.158290 19 H 3.386444 4.088406 3.889157 4.803505 2.399141 20 C 2.937401 2.632376 4.310990 4.922486 2.458123 21 H 2.973385 2.502262 4.258451 4.734146 2.767361 22 H 2.925847 2.425025 4.270409 4.763777 2.795531 23 H 3.970819 3.707968 5.338537 5.989559 3.289654 24 C 4.312700 4.924331 2.939387 2.635049 5.143855 25 H 4.269114 4.761048 2.924080 2.419676 5.258242 26 H 4.263735 4.741298 2.979673 2.513910 5.169414 27 H 5.339993 5.991354 3.972410 3.710374 6.076918 6 7 8 9 10 6 H 0.000000 7 C 2.619118 0.000000 8 H 2.021340 1.068716 0.000000 9 O 3.897968 1.365096 1.993621 0.000000 10 O 1.993929 4.189266 3.897208 5.548827 0.000000 11 C 4.029783 2.762735 3.407400 3.170656 4.765488 12 C 3.404423 3.756868 4.028412 4.772050 3.160829 13 O 4.152947 3.556745 4.154504 4.277649 4.267032 14 O 4.051487 4.826116 5.044792 5.911390 3.175884 15 O 5.047113 3.266031 4.056596 3.188669 5.904769 16 C 2.888629 2.157996 2.350497 2.855594 3.982067 17 H 3.303945 2.397613 2.350467 2.713326 4.703935 18 C 2.350536 2.929692 2.884859 3.982673 2.854037 19 H 2.349040 3.640330 3.296791 4.700774 2.715426 20 C 3.329954 5.143076 5.067288 6.493614 1.451025 21 H 3.764474 5.167942 5.271199 6.463143 2.090899 22 H 3.645698 5.258282 5.241365 6.580174 2.090277 23 H 4.003463 6.076307 5.889418 7.436457 2.017390 24 C 5.069206 2.458513 3.331139 1.451302 6.494039 25 H 5.244376 2.795991 3.650050 2.090744 6.580057 26 H 5.272412 2.767101 3.762974 2.090185 6.463758 27 H 5.890648 3.289893 4.003794 2.017538 7.436826 11 12 13 14 15 11 C 0.000000 12 C 2.292250 0.000000 13 O 1.392352 1.392720 0.000000 14 O 3.415125 1.194671 2.261415 0.000000 15 O 1.194833 3.415283 2.261149 4.465563 0.000000 16 C 1.479748 2.318422 2.300282 3.490765 2.445535 17 H 2.208132 3.311451 3.272988 4.452702 2.821939 18 C 2.317947 1.479447 2.299909 2.445302 3.490457 19 H 3.311451 2.207624 3.272875 2.821373 4.452953 20 C 5.393069 3.543198 4.568251 3.141860 6.486730 21 H 4.900833 2.932572 3.876602 2.335500 5.957587 22 H 5.856287 4.270493 5.090782 3.984132 6.867381 23 H 6.255299 4.240090 5.395921 3.653436 7.386004 24 C 3.544287 5.397415 4.574733 6.492860 3.143079 25 H 4.264793 5.855934 5.089500 6.868721 3.976269 26 H 2.927083 4.904535 3.882170 5.964753 2.326029 27 H 4.247685 6.262733 5.407523 7.394880 3.664319 16 17 18 19 20 16 C 0.000000 17 H 1.066872 0.000000 18 C 1.389364 2.197742 0.000000 19 H 2.197728 2.657209 1.066865 0.000000 20 C 4.949964 5.819308 3.805113 3.832677 0.000000 21 H 4.720943 5.688118 3.596983 3.804164 1.075498 22 H 5.478156 6.343542 4.502408 4.648406 1.082353 23 H 5.729737 6.544585 4.472945 4.278195 1.076876 24 C 3.799916 3.822396 4.947640 5.814385 7.220257 25 H 4.495824 4.639926 5.474310 6.338719 7.197137 26 H 3.585235 3.784538 4.715590 5.680241 7.060652 27 H 4.471226 4.270690 5.729369 6.540568 8.235785 21 22 23 24 25 21 H 0.000000 22 H 1.778395 0.000000 23 H 1.761495 1.765671 0.000000 24 C 7.057430 7.200800 8.235502 0.000000 25 H 7.098198 7.015509 8.238359 1.082315 0.000000 26 H 6.741247 7.108362 8.084410 1.075417 1.778870 27 H 8.082997 8.241061 9.233212 1.076896 1.765520 26 27 26 H 0.000000 27 H 1.761622 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.687814 1.268176 -0.735592 2 1 0 1.196197 1.148018 -1.670471 3 6 0 -0.691341 1.268106 -0.735229 4 1 0 -1.200328 1.148612 -1.669873 5 6 0 1.412029 1.224093 0.443528 6 1 0 1.009925 1.653725 1.335639 7 6 0 -1.415006 1.223588 0.444309 8 1 0 -1.011413 1.651936 1.336376 9 8 0 -2.775909 1.175759 0.539925 10 8 0 2.772917 1.173236 0.537677 11 6 0 -1.143408 -1.495545 0.037792 12 6 0 1.148832 -1.493149 0.044134 13 8 0 0.004817 -1.841256 -0.669813 14 8 0 2.236750 -1.841270 -0.305842 15 8 0 -2.228794 -1.846192 -0.318030 16 6 0 -0.696136 -0.672275 1.183143 17 1 0 -1.332134 -0.569724 2.033558 18 6 0 0.693224 -0.670585 1.186314 19 1 0 1.325064 -0.565129 2.039460 20 6 0 3.607848 0.966871 -0.630987 21 1 0 3.367432 0.036060 -1.113154 22 1 0 3.505934 1.797209 -1.317748 23 1 0 4.614460 0.931989 -0.249965 24 6 0 -3.612403 0.959100 -0.626101 25 1 0 -3.509557 1.781900 -1.321678 26 1 0 -3.373784 0.022439 -1.097534 27 1 0 -4.618750 0.930467 -0.243803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0334433 0.4934700 0.3872045 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8265145020 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630725479 A.U. after 11 cycles Convg = 0.7072D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029670 0.000012513 -0.000016933 2 1 0.000000461 -0.000002145 0.000026042 3 6 0.000111387 -0.000032943 -0.000009572 4 1 0.000001175 0.000001246 0.000002513 5 6 -0.000222657 -0.000033513 -0.000069384 6 1 -0.000059375 0.000004991 -0.000007116 7 6 0.000204263 -0.000078889 -0.000012001 8 1 0.000100216 0.000014728 0.000005571 9 8 -0.000338474 0.000109869 0.000007241 10 8 0.000281411 0.000080484 0.000075470 11 6 0.000029242 0.000079756 -0.000001856 12 6 0.000119434 0.000023144 0.000101116 13 8 0.000007275 0.000154414 0.000171537 14 8 0.000054288 0.000005133 0.000016152 15 8 -0.000166709 0.000019898 0.000056407 16 6 -0.000057156 -0.000193238 -0.000150883 17 1 0.000023632 0.000014706 -0.000033589 18 6 -0.000038639 -0.000094727 -0.000103586 19 1 -0.000000248 0.000009266 -0.000013041 20 6 -0.000028198 -0.000064618 0.000006034 21 1 -0.000046170 0.000050611 -0.000047720 22 1 0.000015361 0.000012847 0.000009451 23 1 -0.000010043 -0.000028353 -0.000021648 24 6 -0.000000025 0.000029925 0.000029348 25 1 -0.000026600 0.000004475 -0.000004144 26 1 0.000062295 -0.000068985 -0.000019877 27 1 0.000013524 -0.000030594 0.000004468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338474 RMS 0.000084952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000275094 RMS 0.000039859 Search for a saddle point. Step number 105 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 60 61 62 63 64 68 75 76 78 79 80 83 84 85 86 93 94 95 96 97 98 99 100 102 103 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06133 0.00025 0.00073 0.00164 0.00251 Eigenvalues --- 0.00311 0.00626 0.00850 0.00940 0.01252 Eigenvalues --- 0.01486 0.01701 0.01914 0.02013 0.02032 Eigenvalues --- 0.02150 0.02734 0.02769 0.03290 0.03698 Eigenvalues --- 0.03810 0.04195 0.04294 0.04653 0.04806 Eigenvalues --- 0.04845 0.05144 0.05256 0.05549 0.05636 Eigenvalues --- 0.05992 0.06216 0.07394 0.07982 0.08415 Eigenvalues --- 0.09663 0.10931 0.11124 0.11726 0.12098 Eigenvalues --- 0.12381 0.12763 0.14622 0.14688 0.15060 Eigenvalues --- 0.15465 0.16569 0.16705 0.18195 0.18434 Eigenvalues --- 0.21223 0.28587 0.30271 0.32027 0.33377 Eigenvalues --- 0.34559 0.35182 0.36622 0.36846 0.39241 Eigenvalues --- 0.40041 0.40051 0.40189 0.40420 0.40581 Eigenvalues --- 0.40692 0.40787 0.40970 0.41184 0.41690 Eigenvalues --- 0.45521 0.50565 0.54694 0.73589 0.81288 Eigenvectors required to have negative eigenvalues: R11 R8 D33 D11 D18 1 -0.52728 -0.52420 -0.15076 0.14660 0.14412 D14 D5 D8 D82 D60 1 0.14274 -0.14161 -0.14065 -0.13666 0.11879 RFO step: Lambda0=1.125146122D-09 Lambda=-4.37158990D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325565 RMS(Int)= 0.00003199 Iteration 2 RMS(Cart)= 0.00002421 RMS(Int)= 0.00001682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02376 -0.00001 0.00000 -0.00001 -0.00001 2.02375 R2 2.60623 0.00008 0.00000 0.00010 0.00010 2.60632 R3 2.61627 0.00004 0.00000 0.00018 0.00018 2.61644 R4 2.02378 0.00000 0.00000 -0.00002 -0.00002 2.02375 R5 2.61642 -0.00001 0.00000 0.00006 0.00006 2.61648 R6 2.01956 -0.00002 0.00000 -0.00003 -0.00003 2.01954 R7 2.57964 -0.00020 0.00000 -0.00061 -0.00060 2.57904 R8 4.07858 0.00001 0.00000 -0.00056 -0.00054 4.07804 R9 2.01958 -0.00002 0.00000 -0.00004 -0.00004 2.01954 R10 2.57966 -0.00028 0.00000 -0.00063 -0.00063 2.57903 R11 4.07802 0.00002 0.00000 -0.00038 -0.00038 4.07764 R12 2.74256 0.00006 0.00000 -0.00003 -0.00003 2.74254 R13 2.74204 0.00009 0.00000 0.00043 0.00045 2.74249 R14 2.63116 -0.00015 0.00000 -0.00010 -0.00009 2.63107 R15 2.25791 -0.00013 0.00000 -0.00010 -0.00011 2.25780 R16 2.79632 -0.00018 0.00000 -0.00089 -0.00089 2.79543 R17 5.53138 0.00000 0.00000 0.00995 0.00996 5.54134 R18 2.63186 -0.00014 0.00000 -0.00066 -0.00066 2.63120 R19 2.25760 -0.00003 0.00000 0.00004 0.00011 2.25771 R20 2.79575 -0.00021 0.00000 -0.00047 -0.00045 2.79530 R21 5.54176 0.00001 0.00000 -0.00116 -0.00119 5.54057 R22 4.41346 -0.00001 0.00000 -0.00884 -0.00881 4.40465 R23 4.39556 0.00003 0.00000 0.00920 0.00921 4.40476 R24 2.01610 0.00001 0.00000 0.00003 0.00003 2.01613 R25 2.62552 -0.00003 0.00000 0.00011 0.00010 2.62561 R26 6.77511 -0.00004 0.00000 0.01272 0.01272 6.78783 R27 2.01608 0.00000 0.00000 0.00003 0.00003 2.01611 R28 6.79731 -0.00005 0.00000 -0.00593 -0.00599 6.79133 R29 2.03240 0.00001 0.00000 0.00002 0.00002 2.03241 R30 2.04535 0.00000 0.00000 -0.00004 -0.00004 2.04531 R31 2.03500 0.00000 0.00000 0.00003 0.00003 2.03503 R32 2.04528 0.00000 0.00000 0.00003 0.00003 2.04531 R33 2.03224 0.00001 0.00000 0.00014 0.00015 2.03239 R34 2.03504 0.00000 0.00000 0.00000 0.00000 2.03504 A1 2.06569 -0.00001 0.00000 0.00006 0.00006 2.06574 A2 2.08471 -0.00001 0.00000 0.00000 0.00000 2.08470 A3 2.12102 0.00002 0.00000 -0.00004 -0.00004 2.12097 A4 2.06582 0.00001 0.00000 -0.00006 -0.00007 2.06575 A5 2.12104 -0.00002 0.00000 -0.00008 -0.00008 2.12096 A6 2.08462 0.00001 0.00000 0.00008 0.00007 2.08469 A7 2.09593 0.00000 0.00000 -0.00008 -0.00008 2.09584 A8 2.19126 0.00003 0.00000 0.00063 0.00063 2.19189 A9 1.71817 0.00000 0.00000 -0.00050 -0.00050 1.71768 A10 1.90975 -0.00004 0.00000 -0.00071 -0.00070 1.90905 A11 1.51108 -0.00001 0.00000 0.00009 0.00009 1.51117 A12 1.84999 0.00000 0.00000 0.00069 0.00068 1.85067 A13 2.09537 0.00004 0.00000 0.00040 0.00041 2.09577 A14 2.19182 0.00002 0.00000 0.00009 0.00009 2.19190 A15 1.71713 0.00000 0.00000 0.00033 0.00033 1.71746 A16 1.90928 -0.00006 0.00000 -0.00037 -0.00037 1.90892 A17 1.51130 -0.00001 0.00000 0.00002 0.00002 1.51133 A18 1.85182 0.00000 0.00000 -0.00065 -0.00065 1.85116 A19 2.12182 0.00000 0.00000 0.00004 0.00003 2.12185 A20 2.12162 0.00001 0.00000 0.00031 0.00031 2.12193 A21 2.12341 0.00000 0.00000 0.00000 0.00000 2.12341 A22 1.85692 -0.00004 0.00000 -0.00032 -0.00032 1.85660 A23 2.16521 -0.00001 0.00000 -0.00265 -0.00265 2.16256 A24 2.30279 0.00004 0.00000 0.00032 0.00032 2.30310 A25 2.12353 0.00000 0.00000 -0.00012 -0.00010 2.12343 A26 1.85643 -0.00002 0.00000 0.00014 0.00013 1.85656 A27 2.15253 0.00000 0.00000 0.00709 0.00709 2.15962 A28 2.30315 0.00002 0.00000 -0.00001 -0.00002 2.30312 A29 1.93352 0.00006 0.00000 0.00023 0.00023 1.93375 A30 1.69420 -0.00001 0.00000 -0.00124 -0.00125 1.69295 A31 1.56067 -0.00001 0.00000 0.00066 0.00066 1.56134 A32 1.91010 0.00002 0.00000 0.00015 0.00014 1.91025 A33 0.88043 -0.00002 0.00000 -0.00134 -0.00134 0.87909 A34 2.08319 -0.00002 0.00000 -0.00030 -0.00030 2.08290 A35 1.88042 0.00001 0.00000 0.00040 0.00040 1.88083 A36 2.20706 0.00000 0.00000 0.00000 0.00000 2.20706 A37 1.61403 0.00000 0.00000 0.00143 0.00143 1.61546 A38 2.41594 0.00000 0.00000 -0.00157 -0.00157 2.41437 A39 1.69091 -0.00001 0.00000 0.00103 0.00102 1.69193 A40 1.91062 0.00001 0.00000 -0.00010 -0.00010 1.91053 A41 1.56199 0.00000 0.00000 -0.00030 -0.00029 1.56170 A42 0.87620 -0.00001 0.00000 0.00247 0.00246 0.87866 A43 1.88128 -0.00001 0.00000 -0.00039 -0.00039 1.88089 A44 2.08283 0.00000 0.00000 0.00017 0.00016 2.08298 A45 2.20705 0.00001 0.00000 -0.00001 -0.00001 2.20704 A46 2.40720 -0.00001 0.00000 0.00542 0.00541 2.41261 A47 1.62231 0.00000 0.00000 -0.00491 -0.00491 1.61739 A48 1.93429 -0.00002 0.00000 -0.00061 -0.00067 1.93362 A49 1.92597 -0.00001 0.00000 0.00012 0.00016 1.92612 A50 1.83123 0.00004 0.00000 0.00003 0.00003 1.83126 A51 1.93740 0.00002 0.00000 0.00056 0.00055 1.93795 A52 1.91723 -0.00002 0.00000 0.00014 0.00017 1.91740 A53 1.91492 0.00000 0.00000 -0.00027 -0.00028 1.91464 A54 2.03030 -0.00003 0.00000 0.00200 0.00198 2.03228 A55 0.73947 -0.00004 0.00000 0.00068 0.00070 0.74018 A56 2.27698 -0.00002 0.00000 0.00893 0.00885 2.28584 A57 1.62043 0.00000 0.00000 0.00147 0.00150 1.62194 A58 1.92633 -0.00002 0.00000 -0.00019 -0.00020 1.92613 A59 1.93300 0.00000 0.00000 0.00051 0.00051 1.93352 A60 1.83109 0.00002 0.00000 0.00020 0.00020 1.83130 A61 1.93833 0.00000 0.00000 -0.00038 -0.00038 1.93795 A62 1.91470 0.00000 0.00000 -0.00007 -0.00007 1.91463 A63 1.91752 0.00000 0.00000 -0.00003 -0.00004 1.91748 A64 2.03838 -0.00005 0.00000 -0.00473 -0.00473 2.03365 A65 0.74293 -0.00005 0.00000 -0.00210 -0.00210 0.74084 A66 2.29430 -0.00006 0.00000 -0.00567 -0.00567 2.28864 A67 1.62645 -0.00002 0.00000 -0.00357 -0.00357 1.62287 D1 -0.00076 0.00001 0.00000 0.00056 0.00056 -0.00020 D2 2.97602 0.00000 0.00000 0.00007 0.00006 2.97608 D3 -2.97708 0.00001 0.00000 0.00050 0.00050 -2.97658 D4 -0.00031 0.00000 0.00000 0.00001 0.00000 -0.00030 D5 2.78459 -0.00001 0.00000 0.00062 0.00062 2.78521 D6 0.12437 0.00000 0.00000 0.00125 0.00124 0.12561 D7 -1.91152 -0.00002 0.00000 0.00043 0.00043 -1.91109 D8 -0.52403 -0.00001 0.00000 0.00069 0.00069 -0.52334 D9 3.09894 0.00000 0.00000 0.00132 0.00130 3.10024 D10 1.06305 -0.00002 0.00000 0.00050 0.00049 1.06354 D11 0.52253 0.00002 0.00000 0.00063 0.00063 0.52316 D12 -3.10183 0.00000 0.00000 0.00088 0.00089 -3.10094 D13 -1.06411 0.00002 0.00000 0.00035 0.00035 -1.06376 D14 -2.78561 0.00001 0.00000 0.00012 0.00012 -2.78550 D15 -0.12679 0.00000 0.00000 0.00037 0.00037 -0.12642 D16 1.91093 0.00001 0.00000 -0.00017 -0.00017 1.91076 D17 -0.15715 -0.00001 0.00000 -0.00364 -0.00363 -0.16078 D18 -2.86002 0.00000 0.00000 -0.00317 -0.00317 -2.86319 D19 1.81713 0.00001 0.00000 -0.00331 -0.00331 1.81382 D20 1.04095 0.00001 0.00000 -0.00227 -0.00226 1.03869 D21 -0.90786 0.00002 0.00000 -0.00226 -0.00225 -0.91011 D22 3.12666 0.00001 0.00000 -0.00208 -0.00208 3.12458 D23 1.48144 0.00001 0.00000 0.00424 0.00424 1.48568 D24 3.13402 0.00001 0.00000 -0.00235 -0.00234 3.13167 D25 1.18521 0.00002 0.00000 -0.00234 -0.00233 1.18288 D26 -1.06346 0.00002 0.00000 -0.00216 -0.00216 -1.06562 D27 -2.70868 0.00001 0.00000 0.00416 0.00415 -2.70452 D28 -1.24274 -0.00003 0.00000 -0.00304 -0.00302 -1.24576 D29 3.09164 -0.00002 0.00000 -0.00302 -0.00301 3.08863 D30 0.84297 -0.00002 0.00000 -0.00285 -0.00284 0.84013 D31 -0.80224 -0.00003 0.00000 0.00347 0.00348 -0.79877 D32 0.16888 -0.00002 0.00000 -0.00615 -0.00615 0.16273 D33 2.87042 -0.00001 0.00000 -0.00575 -0.00575 2.86467 D34 -1.80595 -0.00004 0.00000 -0.00607 -0.00607 -1.81202 D35 -1.03470 -0.00001 0.00000 -0.00198 -0.00198 -1.03668 D36 -3.12079 0.00001 0.00000 -0.00170 -0.00169 -3.12249 D37 0.91444 0.00001 0.00000 -0.00203 -0.00203 0.91241 D38 -1.48554 0.00002 0.00000 -0.00030 -0.00030 -1.48584 D39 -3.12722 -0.00004 0.00000 -0.00240 -0.00240 -3.12961 D40 1.06988 -0.00002 0.00000 -0.00212 -0.00211 1.06776 D41 -1.17808 -0.00003 0.00000 -0.00245 -0.00245 -1.18053 D42 2.70513 -0.00001 0.00000 -0.00072 -0.00072 2.70441 D43 1.24989 0.00002 0.00000 -0.00200 -0.00200 1.24789 D44 -0.83620 0.00004 0.00000 -0.00171 -0.00172 -0.83792 D45 -3.08416 0.00003 0.00000 -0.00205 -0.00205 -3.08621 D46 0.79905 0.00005 0.00000 -0.00032 -0.00032 0.79873 D47 -1.11910 0.00003 0.00000 0.00639 0.00639 -1.11271 D48 1.03475 0.00001 0.00000 0.00612 0.00612 1.04088 D49 3.10277 0.00002 0.00000 0.00646 0.00646 3.10923 D50 -1.03351 0.00000 0.00000 -0.00850 -0.00846 -1.04197 D51 1.11979 0.00000 0.00000 -0.00813 -0.00811 1.11168 D52 -3.10192 0.00001 0.00000 -0.00837 -0.00834 -3.11026 D53 -2.98426 0.00000 0.00000 -0.00062 -0.00062 -2.98488 D54 0.16817 0.00000 0.00000 -0.00017 -0.00017 0.16800 D55 2.26645 0.00000 0.00000 0.00022 0.00022 2.26666 D56 1.87383 0.00002 0.00000 -0.00034 -0.00034 1.87349 D57 -2.78046 0.00000 0.00000 -0.00033 -0.00033 -2.78079 D58 -0.09956 0.00000 0.00000 -0.00011 -0.00011 -0.09966 D59 -1.25536 0.00003 0.00000 0.00018 0.00018 -1.25518 D60 0.37353 0.00001 0.00000 0.00019 0.00019 0.37372 D61 3.05443 0.00000 0.00000 0.00041 0.00042 3.05485 D62 -2.09413 0.00001 0.00000 -0.00046 -0.00046 -2.09459 D63 2.98453 -0.00001 0.00000 0.00021 0.00022 2.98474 D64 -0.16854 0.00000 0.00000 0.00035 0.00035 -0.16819 D65 -2.26542 -0.00003 0.00000 -0.00200 -0.00198 -2.26740 D66 -1.87223 -0.00001 0.00000 -0.00065 -0.00064 -1.87287 D67 0.10065 -0.00001 0.00000 -0.00045 -0.00045 0.10020 D68 2.78247 -0.00001 0.00000 -0.00091 -0.00091 2.78156 D69 1.25623 0.00000 0.00000 -0.00049 -0.00049 1.25574 D70 -3.05408 0.00000 0.00000 -0.00029 -0.00030 -3.05438 D71 -0.37226 0.00000 0.00000 -0.00076 -0.00076 -0.37301 D72 2.11245 -0.00002 0.00000 -0.01531 -0.01529 2.09716 D73 -0.00383 0.00000 0.00000 0.00250 0.00249 -0.00135 D74 -1.82412 0.00000 0.00000 0.00153 0.00154 -1.82258 D75 1.81919 0.00000 0.00000 0.00199 0.00200 1.82119 D76 -0.90398 -0.00001 0.00000 0.00109 0.00110 -0.90288 D77 1.81960 0.00000 0.00000 0.00132 0.00130 1.82091 D78 -0.00069 0.00001 0.00000 0.00036 0.00036 -0.00033 D79 -2.64056 0.00001 0.00000 0.00081 0.00082 -2.63974 D80 0.91945 0.00000 0.00000 -0.00009 -0.00008 0.91937 D81 -1.82463 -0.00001 0.00000 0.00147 0.00146 -1.82317 D82 2.63827 -0.00001 0.00000 0.00051 0.00051 2.63878 D83 -0.00160 0.00000 0.00000 0.00097 0.00097 -0.00063 D84 -2.72478 -0.00001 0.00000 0.00006 0.00007 -2.72470 D85 0.89853 -0.00001 0.00000 0.00125 0.00124 0.89976 D86 -0.92176 0.00000 0.00000 0.00029 0.00029 -0.92147 D87 2.72155 0.00000 0.00000 0.00074 0.00075 2.72230 D88 -0.00162 -0.00001 0.00000 -0.00016 -0.00015 -0.00177 D89 2.98882 0.00002 0.00000 0.00246 0.00246 2.99128 D90 -0.55669 0.00002 0.00000 0.00094 0.00094 -0.55575 D91 -1.77246 0.00000 0.00000 0.00202 0.00202 -1.77044 D92 0.96521 0.00000 0.00000 0.00050 0.00050 0.96572 D93 1.70240 0.00000 0.00000 0.00222 0.00222 1.70461 D94 -1.84312 0.00000 0.00000 0.00069 0.00070 -1.84242 D95 -3.00500 -0.00001 0.00000 0.01036 0.01034 -2.99466 D96 0.56487 -0.00002 0.00000 -0.00868 -0.00865 0.55622 D97 -1.71314 0.00001 0.00000 0.00719 0.00717 -1.70597 D98 1.85674 -0.00001 0.00000 -0.01185 -0.01182 1.84492 D99 1.76184 0.00000 0.00000 0.00640 0.00639 1.76823 D100 -0.95147 -0.00002 0.00000 -0.01263 -0.01260 -0.96407 D101 0.04972 -0.00001 0.00000 0.01405 0.01402 0.06375 D102 -0.32730 0.00001 0.00000 0.01985 0.01994 -0.30736 D103 0.04940 -0.00002 0.00000 0.00666 0.00665 0.05605 D104 -2.09698 0.00000 0.00000 0.01393 0.01391 -2.08308 D105 -2.47400 0.00003 0.00000 0.01973 0.01982 -2.45418 D106 -2.09731 -0.00001 0.00000 0.00654 0.00653 -2.09078 D107 2.06526 0.00000 0.00000 0.01382 0.01378 2.07904 D108 1.68824 0.00003 0.00000 0.01962 0.01969 1.70793 D109 2.06494 0.00000 0.00000 0.00643 0.00640 2.07133 D110 -0.06269 0.00004 0.00000 -0.00214 -0.00214 -0.06483 D111 0.30922 -0.00001 0.00000 -0.00399 -0.00398 0.30524 D112 -0.05340 0.00003 0.00000 -0.00257 -0.00257 -0.05597 D113 2.08422 0.00001 0.00000 -0.00230 -0.00230 2.08192 D114 2.45614 -0.00004 0.00000 -0.00414 -0.00414 2.45200 D115 2.09352 0.00000 0.00000 -0.00273 -0.00273 2.09079 D116 -2.07748 0.00001 0.00000 -0.00266 -0.00266 -2.08015 D117 -1.70557 -0.00004 0.00000 -0.00451 -0.00450 -1.71007 D118 -2.06819 0.00000 0.00000 -0.00309 -0.00309 -2.07128 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.022277 0.001800 NO RMS Displacement 0.003256 0.001200 NO Predicted change in Energy=-2.197794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694791 -0.693019 0.232365 2 1 0 -1.211479 -1.528910 -0.193307 3 6 0 0.684360 -0.705309 0.230596 4 1 0 1.184982 -1.550348 -0.196215 5 6 0 -1.408173 0.439433 0.586840 6 1 0 -0.998383 1.132577 1.289496 7 6 0 1.418721 0.414369 0.582881 8 1 0 1.023018 1.114946 1.286241 9 8 0 2.780146 0.508499 0.567191 10 8 0 -2.767719 0.558035 0.573926 11 6 0 1.151153 0.946191 -2.113002 12 6 0 -1.140839 0.968627 -2.108521 13 8 0 -0.001321 0.404132 -2.675570 14 8 0 -2.230357 0.763414 -2.553733 15 8 0 2.234760 0.719598 -2.562386 16 6 0 0.709927 1.752770 -0.954120 17 1 0 1.351990 2.514648 -0.572608 18 6 0 -0.679422 1.766105 -0.951290 19 1 0 -1.305157 2.539916 -0.566709 20 6 0 -3.614203 -0.464211 -0.013136 21 1 0 -3.382927 -0.599454 -1.054738 22 1 0 -3.513887 -1.394378 0.531073 23 1 0 -4.617636 -0.087954 0.092942 24 6 0 3.606755 -0.528137 -0.023014 25 1 0 3.491611 -1.456774 0.520874 26 1 0 3.369984 -0.658506 -1.063990 27 1 0 4.616991 -0.169754 0.080365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070924 0.000000 3 C 1.379207 2.110028 0.000000 4 H 2.110033 2.396558 1.070925 0.000000 5 C 1.384562 2.126427 2.411646 3.361079 0.000000 6 H 2.131313 3.054117 2.707530 3.764639 1.068692 7 C 2.411660 3.361064 1.384583 2.126438 2.827008 8 H 2.707445 3.764573 2.131292 3.054128 2.618429 9 O 3.692010 4.545598 2.445188 2.714072 4.188934 10 O 2.445165 2.714014 3.691986 4.545573 1.364771 11 C 3.405183 3.923441 2.904790 3.147686 3.754477 12 C 2.905129 3.148130 3.406594 3.925760 2.759797 13 O 3.184451 3.370870 3.185407 3.372611 3.552998 14 O 3.498786 3.444484 4.290130 4.751413 3.262537 15 O 4.288169 4.748146 3.497836 3.442885 4.823595 16 C 3.059879 3.878152 2.728802 3.422088 2.930146 17 H 3.889270 4.802666 3.385113 4.085799 3.642709 18 C 2.729206 3.422682 3.060171 3.878788 2.158004 19 H 3.385696 4.086998 3.889134 4.802949 2.398607 20 C 2.938637 2.634222 4.312212 4.923960 2.458274 21 H 2.981855 2.514187 4.266862 4.744159 2.770147 22 H 2.920348 2.417417 4.265018 4.757377 2.792849 23 H 3.971681 3.709474 5.339591 5.991041 3.289791 24 C 4.312274 4.924015 2.938724 2.634369 5.143697 25 H 4.265269 4.757553 2.920551 2.417336 5.254316 26 H 4.266629 4.743996 2.981732 2.514489 5.173151 27 H 5.339657 5.991098 3.971772 3.709612 6.077024 6 7 8 9 10 6 H 0.000000 7 C 2.618687 0.000000 8 H 2.021480 1.068693 0.000000 9 O 3.897240 1.364765 1.993065 0.000000 10 O 1.993161 4.188914 3.897080 5.548090 0.000000 11 C 4.028926 2.760835 3.405841 3.166801 4.767370 12 C 3.404951 3.755288 4.028411 4.769200 3.163993 13 O 4.152892 3.554451 4.153369 4.273517 4.270348 14 O 4.052710 4.824516 5.045139 5.908493 3.180125 15 O 5.045866 3.263708 4.054202 3.183750 5.906552 16 C 2.887347 2.157794 2.350332 2.854541 3.982002 17 H 3.301788 2.398078 2.350044 2.713560 4.702646 18 C 2.350365 2.929688 2.885975 3.981955 2.854244 19 H 2.349513 3.641293 3.299145 4.701285 2.714404 20 C 3.330030 5.143682 5.068129 6.493892 1.451263 21 H 3.765822 5.173534 5.275575 6.468514 2.090648 22 H 3.645335 5.254034 5.239321 6.575492 2.090578 23 H 4.002553 6.077003 5.889644 7.436924 2.017632 24 C 5.068328 2.458235 3.330100 1.451288 6.493845 25 H 5.239806 2.793187 3.646023 2.090604 6.575825 26 H 5.275368 2.769598 3.765232 2.090589 6.467932 27 H 5.889863 3.289779 4.002653 2.017678 7.436882 11 12 13 14 15 11 C 0.000000 12 C 2.292106 0.000000 13 O 1.392303 1.392372 0.000000 14 O 3.415006 1.194729 2.261091 0.000000 15 O 1.194777 3.415066 2.261058 4.465340 0.000000 16 C 1.479276 2.317942 2.299584 3.490396 2.445216 17 H 2.207534 3.311103 3.272334 4.452515 2.821472 18 C 2.317939 1.479210 2.299551 2.445121 3.490453 19 H 3.311260 2.207518 3.272439 2.821387 4.452785 20 C 5.395117 3.544177 4.571158 3.142725 6.489256 21 H 4.905795 2.931944 3.881950 2.330839 5.964168 22 H 5.850812 4.264106 5.084812 3.977379 6.861874 23 H 6.262154 4.248637 5.405291 3.664534 7.393120 24 C 3.545656 5.397156 4.574209 6.491882 3.144460 25 H 4.264890 5.852852 5.087317 6.864646 3.977784 26 H 2.932352 4.907762 3.884853 5.966994 2.330900 27 H 4.250673 6.264162 5.408634 7.395637 3.667439 16 17 18 19 20 16 C 0.000000 17 H 1.066890 0.000000 18 C 1.389415 2.197805 0.000000 19 H 2.197783 2.657273 1.066879 0.000000 20 C 4.949601 5.818047 3.803601 3.829219 0.000000 21 H 4.721709 5.687663 3.593816 3.796175 1.075506 22 H 5.472745 6.338403 4.496693 4.643521 1.082330 23 H 5.733020 6.546214 4.476325 4.279410 1.076894 24 C 3.802776 3.826821 4.949399 5.816823 7.221248 25 H 4.496058 4.641753 5.472817 6.337614 7.194646 26 H 3.591967 3.792448 4.721136 5.686311 7.065473 27 H 4.475645 4.276987 5.732699 6.544681 8.236989 21 22 23 24 25 21 H 0.000000 22 H 1.778721 0.000000 23 H 1.761621 1.765493 0.000000 24 C 7.065776 7.194507 8.236978 0.000000 25 H 7.104704 7.005783 8.235088 1.082330 0.000000 26 H 6.753175 7.104464 8.091112 1.075495 1.778713 27 H 8.091463 8.234926 9.234997 1.076894 1.765488 26 27 26 H 0.000000 27 H 1.761662 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.688711 1.267518 -0.735818 2 1 0 1.197242 1.147347 -1.670608 3 6 0 -0.690496 1.267279 -0.735579 4 1 0 -1.199316 1.147115 -1.670214 5 6 0 1.412822 1.223689 0.443485 6 1 0 1.010207 1.652861 1.335570 7 6 0 -1.414186 1.222842 0.443984 8 1 0 -1.011273 1.651759 1.336059 9 8 0 -2.774711 1.173884 0.539673 10 8 0 2.773379 1.174454 0.538674 11 6 0 -1.144946 -1.494956 0.039883 12 6 0 1.147159 -1.493779 0.041896 13 8 0 0.001866 -1.841275 -0.669617 14 8 0 2.234233 -1.842442 -0.310355 15 8 0 -2.231105 -1.844625 -0.314353 16 6 0 -0.695008 -0.672226 1.183968 17 1 0 -1.329636 -0.569126 2.035362 18 6 0 0.694407 -0.671318 1.184977 19 1 0 1.327635 -0.566850 2.037232 20 6 0 3.609800 0.965259 -0.628716 21 1 0 3.376072 0.028637 -1.102871 22 1 0 3.501634 1.789338 -1.321992 23 1 0 4.616751 0.941170 -0.247707 24 6 0 -3.611448 0.963286 -0.627271 25 1 0 -3.504149 1.786969 -1.321152 26 1 0 -3.377103 0.026532 -1.100836 27 1 0 -4.618246 0.938714 -0.245885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0335623 0.4934626 0.3872068 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8707880211 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630727558 A.U. after 10 cycles Convg = 0.7801D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001115 0.000012070 0.000003631 2 1 -0.000000821 -0.000000829 0.000004059 3 6 -0.000003837 0.000009800 -0.000011548 4 1 0.000001113 -0.000000437 0.000004652 5 6 0.000008961 0.000024883 -0.000036001 6 1 0.000007563 -0.000012336 0.000008005 7 6 -0.000020985 0.000009102 -0.000005219 8 1 -0.000008859 -0.000005851 0.000003932 9 8 0.000030538 -0.000005036 -0.000026772 10 8 -0.000015631 -0.000010409 0.000008118 11 6 0.000072095 -0.000030705 -0.000049793 12 6 -0.000029876 -0.000004710 -0.000012453 13 8 0.000004303 -0.000010281 -0.000009523 14 8 0.000027483 0.000011810 -0.000002853 15 8 -0.000080432 0.000024822 0.000038397 16 6 0.000003412 -0.000013511 0.000065097 17 1 -0.000006823 0.000007222 -0.000005642 18 6 0.000013163 -0.000019673 0.000016122 19 1 0.000004908 0.000008788 -0.000014518 20 6 -0.000007608 -0.000002053 -0.000001446 21 1 0.000008112 -0.000001007 0.000014663 22 1 -0.000004467 -0.000000932 0.000000252 23 1 0.000000602 0.000001280 0.000000139 24 6 0.000002070 0.000004111 0.000010626 25 1 0.000003147 0.000000780 -0.000001988 26 1 -0.000006583 0.000002515 -0.000002202 27 1 -0.000000434 0.000000587 0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080432 RMS 0.000019603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078934 RMS 0.000007674 Search for a saddle point. Step number 106 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 68 75 76 78 79 80 83 84 85 86 93 95 96 97 98 99 100 102 103 104 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06083 0.00011 0.00086 0.00158 0.00263 Eigenvalues --- 0.00294 0.00600 0.00861 0.00940 0.01251 Eigenvalues --- 0.01486 0.01624 0.01859 0.01991 0.02047 Eigenvalues --- 0.02137 0.02640 0.02743 0.03293 0.03691 Eigenvalues --- 0.03784 0.04187 0.04305 0.04635 0.04801 Eigenvalues --- 0.04832 0.05150 0.05271 0.05545 0.05635 Eigenvalues --- 0.05986 0.06215 0.07381 0.07978 0.08407 Eigenvalues --- 0.09668 0.10921 0.11123 0.11723 0.12092 Eigenvalues --- 0.12401 0.12759 0.14618 0.14690 0.15082 Eigenvalues --- 0.15440 0.16571 0.16692 0.18201 0.18441 Eigenvalues --- 0.21215 0.28652 0.30288 0.32037 0.33354 Eigenvalues --- 0.34555 0.35197 0.36634 0.36841 0.39251 Eigenvalues --- 0.40040 0.40050 0.40189 0.40420 0.40581 Eigenvalues --- 0.40692 0.40787 0.40969 0.41184 0.41698 Eigenvalues --- 0.45526 0.50556 0.54634 0.73602 0.81308 Eigenvectors required to have negative eigenvalues: R11 R8 D11 D18 D33 1 -0.52691 -0.52544 0.14979 0.14702 -0.14556 D14 D8 D5 D82 R26 1 0.14255 -0.13949 -0.13758 -0.13730 -0.12816 RFO step: Lambda0=2.271739778D-08 Lambda=-1.37221898D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069021 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02375 0.00000 0.00000 0.00000 0.00000 2.02375 R2 2.60632 0.00000 0.00000 0.00007 0.00007 2.60640 R3 2.61644 -0.00001 0.00000 -0.00009 -0.00009 2.61635 R4 2.02375 0.00000 0.00000 0.00000 0.00000 2.02375 R5 2.61648 -0.00001 0.00000 -0.00012 -0.00012 2.61636 R6 2.01954 0.00000 0.00000 0.00000 0.00000 2.01954 R7 2.57904 0.00001 0.00000 0.00004 0.00004 2.57908 R8 4.07804 -0.00002 0.00000 0.00013 0.00013 4.07816 R9 2.01954 0.00000 0.00000 0.00000 0.00000 2.01954 R10 2.57903 0.00002 0.00000 0.00006 0.00006 2.57910 R11 4.07764 -0.00002 0.00000 0.00045 0.00045 4.07809 R12 2.74254 -0.00001 0.00000 -0.00008 -0.00008 2.74245 R13 2.74249 0.00000 0.00000 -0.00004 -0.00004 2.74245 R14 2.63107 0.00000 0.00000 0.00009 0.00009 2.63116 R15 2.25780 -0.00008 0.00000 -0.00015 -0.00015 2.25765 R16 2.79543 0.00002 0.00000 0.00001 0.00001 2.79544 R17 5.54134 -0.00001 0.00000 -0.00016 -0.00016 5.54118 R18 2.63120 0.00001 0.00000 -0.00001 -0.00001 2.63119 R19 2.25771 -0.00002 0.00000 -0.00006 -0.00006 2.25765 R20 2.79530 0.00001 0.00000 0.00015 0.00015 2.79545 R21 5.54057 0.00000 0.00000 0.00048 0.00048 5.54105 R22 4.40465 0.00001 0.00000 0.00078 0.00078 4.40543 R23 4.40476 0.00001 0.00000 0.00093 0.00093 4.40569 R24 2.01613 0.00000 0.00000 -0.00002 -0.00002 2.01611 R25 2.62561 -0.00002 0.00000 -0.00012 -0.00012 2.62549 R26 6.78783 0.00000 0.00000 0.00185 0.00185 6.78968 R27 2.01611 0.00000 0.00000 0.00000 0.00000 2.01611 R28 6.79133 0.00000 0.00000 -0.00145 -0.00145 6.78987 R29 2.03241 0.00000 0.00000 -0.00001 -0.00001 2.03241 R30 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R31 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R32 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R33 2.03239 0.00000 0.00000 0.00002 0.00002 2.03241 R34 2.03504 0.00000 0.00000 -0.00001 -0.00001 2.03503 A1 2.06574 0.00000 0.00000 -0.00003 -0.00003 2.06571 A2 2.08470 0.00000 0.00000 0.00000 0.00000 2.08470 A3 2.12097 0.00000 0.00000 0.00004 0.00004 2.12101 A4 2.06575 0.00000 0.00000 -0.00004 -0.00004 2.06571 A5 2.12096 0.00000 0.00000 0.00005 0.00005 2.12102 A6 2.08469 0.00000 0.00000 0.00001 0.00001 2.08469 A7 2.09584 -0.00001 0.00000 -0.00007 -0.00007 2.09578 A8 2.19189 0.00000 0.00000 0.00003 0.00003 2.19192 A9 1.71768 -0.00001 0.00000 -0.00021 -0.00021 1.71747 A10 1.90905 0.00000 0.00000 0.00002 0.00002 1.90907 A11 1.51117 0.00000 0.00000 0.00005 0.00005 1.51122 A12 1.85067 0.00001 0.00000 0.00019 0.00019 1.85086 A13 2.09577 0.00000 0.00000 0.00000 0.00000 2.09578 A14 2.19190 0.00000 0.00000 0.00000 0.00000 2.19191 A15 1.71746 -0.00001 0.00000 0.00002 0.00002 1.71748 A16 1.90892 0.00001 0.00000 0.00013 0.00013 1.90905 A17 1.51133 0.00000 0.00000 -0.00012 -0.00012 1.51121 A18 1.85116 0.00000 0.00000 -0.00022 -0.00022 1.85094 A19 2.12185 0.00000 0.00000 0.00000 0.00000 2.12185 A20 2.12193 0.00000 0.00000 -0.00008 -0.00008 2.12186 A21 2.12341 0.00001 0.00000 0.00005 0.00005 2.12346 A22 1.85660 0.00000 0.00000 0.00000 0.00000 1.85660 A23 2.16256 0.00000 0.00000 -0.00173 -0.00174 2.16082 A24 2.30310 -0.00002 0.00000 -0.00005 -0.00005 2.30305 A25 2.12343 0.00000 0.00000 0.00001 0.00001 2.12344 A26 1.85656 0.00000 0.00000 0.00002 0.00002 1.85658 A27 2.15962 0.00000 0.00000 0.00112 0.00112 2.16074 A28 2.30312 0.00000 0.00000 -0.00003 -0.00003 2.30309 A29 1.93375 -0.00001 0.00000 -0.00006 -0.00006 1.93369 A30 1.69295 0.00000 0.00000 -0.00050 -0.00050 1.69245 A31 1.56134 0.00000 0.00000 0.00020 0.00020 1.56153 A32 1.91025 0.00000 0.00000 0.00014 0.00014 1.91039 A33 0.87909 0.00000 0.00000 -0.00037 -0.00037 0.87872 A34 2.08290 0.00000 0.00000 0.00005 0.00005 2.08294 A35 1.88083 0.00000 0.00000 0.00004 0.00004 1.88086 A36 2.20706 0.00000 0.00000 -0.00003 -0.00003 2.20703 A37 1.61546 0.00000 0.00000 0.00114 0.00114 1.61660 A38 2.41437 0.00000 0.00000 -0.00108 -0.00108 2.41329 A39 1.69193 0.00000 0.00000 0.00045 0.00045 1.69238 A40 1.91053 0.00000 0.00000 -0.00012 -0.00012 1.91041 A41 1.56170 0.00000 0.00000 -0.00017 -0.00017 1.56153 A42 0.87866 0.00000 0.00000 0.00008 0.00008 0.87875 A43 1.88089 0.00000 0.00000 -0.00002 -0.00002 1.88087 A44 2.08298 0.00000 0.00000 -0.00004 -0.00004 2.08294 A45 2.20704 0.00000 0.00000 0.00001 0.00001 2.20705 A46 2.41261 0.00000 0.00000 0.00066 0.00066 2.41327 A47 1.61739 0.00000 0.00000 -0.00077 -0.00077 1.61663 A48 1.93362 -0.00001 0.00000 -0.00006 -0.00006 1.93356 A49 1.92612 0.00000 0.00000 0.00002 0.00002 1.92614 A50 1.83126 0.00000 0.00000 0.00002 0.00002 1.83128 A51 1.93795 0.00000 0.00000 -0.00003 -0.00003 1.93792 A52 1.91740 0.00000 0.00000 0.00005 0.00005 1.91745 A53 1.91464 0.00000 0.00000 0.00001 0.00001 1.91464 A54 2.03228 0.00001 0.00000 0.00068 0.00068 2.03296 A55 0.74018 0.00000 0.00000 0.00029 0.00029 0.74047 A56 2.28584 0.00000 0.00000 0.00108 0.00108 2.28691 A57 1.62194 0.00001 0.00000 0.00047 0.00047 1.62241 A58 1.92613 0.00001 0.00000 -0.00002 -0.00001 1.92611 A59 1.93352 -0.00001 0.00000 0.00008 0.00008 1.93359 A60 1.83130 0.00000 0.00000 -0.00001 -0.00001 1.83129 A61 1.93795 0.00000 0.00000 -0.00003 -0.00003 1.93792 A62 1.91463 0.00000 0.00000 0.00003 0.00003 1.91466 A63 1.91748 0.00001 0.00000 -0.00005 -0.00005 1.91743 A64 2.03365 0.00001 0.00000 -0.00061 -0.00061 2.03304 A65 0.74084 -0.00002 0.00000 -0.00034 -0.00034 0.74050 A66 2.28864 -0.00001 0.00000 -0.00170 -0.00171 2.28693 A67 1.62287 0.00001 0.00000 -0.00041 -0.00041 1.62246 D1 -0.00020 0.00000 0.00000 0.00015 0.00015 -0.00005 D2 2.97608 0.00000 0.00000 0.00031 0.00031 2.97639 D3 -2.97658 0.00000 0.00000 0.00007 0.00007 -2.97651 D4 -0.00030 0.00000 0.00000 0.00023 0.00023 -0.00007 D5 2.78521 0.00000 0.00000 0.00016 0.00016 2.78537 D6 0.12561 0.00000 0.00000 0.00018 0.00018 0.12579 D7 -1.91109 0.00000 0.00000 0.00009 0.00009 -1.91100 D8 -0.52334 0.00000 0.00000 0.00024 0.00024 -0.52311 D9 3.10024 0.00000 0.00000 0.00025 0.00025 3.10049 D10 1.06354 0.00000 0.00000 0.00016 0.00016 1.06370 D11 0.52316 0.00000 0.00000 -0.00003 -0.00003 0.52313 D12 -3.10094 0.00000 0.00000 0.00037 0.00037 -3.10058 D13 -1.06376 0.00000 0.00000 0.00010 0.00010 -1.06367 D14 -2.78550 0.00000 0.00000 0.00013 0.00013 -2.78536 D15 -0.12642 0.00000 0.00000 0.00053 0.00053 -0.12589 D16 1.91076 0.00000 0.00000 0.00026 0.00026 1.91102 D17 -0.16078 0.00000 0.00000 -0.00065 -0.00065 -0.16143 D18 -2.86319 0.00001 0.00000 -0.00061 -0.00061 -2.86380 D19 1.81382 0.00000 0.00000 -0.00074 -0.00074 1.81308 D20 1.03869 0.00000 0.00000 -0.00093 -0.00093 1.03776 D21 -0.91011 0.00000 0.00000 -0.00107 -0.00107 -0.91118 D22 3.12458 0.00000 0.00000 -0.00097 -0.00097 3.12361 D23 1.48568 0.00000 0.00000 -0.00011 -0.00011 1.48557 D24 3.13167 0.00000 0.00000 -0.00099 -0.00099 3.13068 D25 1.18288 -0.00001 0.00000 -0.00113 -0.00113 1.18174 D26 -1.06562 0.00000 0.00000 -0.00103 -0.00103 -1.06666 D27 -2.70452 0.00000 0.00000 -0.00017 -0.00017 -2.70470 D28 -1.24576 0.00000 0.00000 -0.00095 -0.00095 -1.24670 D29 3.08863 0.00000 0.00000 -0.00109 -0.00109 3.08754 D30 0.84013 0.00000 0.00000 -0.00099 -0.00099 0.83914 D31 -0.79877 0.00000 0.00000 -0.00013 -0.00013 -0.79889 D32 0.16273 -0.00001 0.00000 -0.00106 -0.00106 0.16167 D33 2.86467 -0.00001 0.00000 -0.00072 -0.00072 2.86395 D34 -1.81202 0.00000 0.00000 -0.00089 -0.00089 -1.81291 D35 -1.03668 0.00000 0.00000 -0.00095 -0.00095 -1.03762 D36 -3.12249 0.00000 0.00000 -0.00099 -0.00099 -3.12348 D37 0.91241 0.00000 0.00000 -0.00108 -0.00108 0.91132 D38 -1.48584 0.00000 0.00000 0.00036 0.00036 -1.48548 D39 -3.12961 0.00000 0.00000 -0.00094 -0.00094 -3.13055 D40 1.06776 0.00000 0.00000 -0.00098 -0.00098 1.06678 D41 -1.18053 0.00000 0.00000 -0.00107 -0.00107 -1.18160 D42 2.70441 0.00000 0.00000 0.00037 0.00037 2.70478 D43 1.24789 0.00000 0.00000 -0.00103 -0.00103 1.24686 D44 -0.83792 0.00000 0.00000 -0.00108 -0.00108 -0.83900 D45 -3.08621 0.00000 0.00000 -0.00117 -0.00117 -3.08738 D46 0.79873 -0.00001 0.00000 0.00027 0.00027 0.79900 D47 -1.11271 0.00000 0.00000 -0.00024 -0.00024 -1.11295 D48 1.04088 0.00000 0.00000 -0.00024 -0.00024 1.04064 D49 3.10923 0.00000 0.00000 -0.00026 -0.00026 3.10896 D50 -1.04197 0.00001 0.00000 0.00086 0.00086 -1.04111 D51 1.11168 0.00001 0.00000 0.00079 0.00079 1.11248 D52 -3.11026 0.00001 0.00000 0.00082 0.00082 -3.10944 D53 -2.98488 0.00000 0.00000 0.00030 0.00030 -2.98459 D54 0.16800 0.00000 0.00000 0.00022 0.00022 0.16822 D55 2.26666 0.00000 0.00000 0.00022 0.00022 2.26689 D56 1.87349 0.00000 0.00000 -0.00037 -0.00037 1.87312 D57 -2.78079 0.00000 0.00000 -0.00042 -0.00042 -2.78121 D58 -0.09966 0.00000 0.00000 -0.00033 -0.00033 -0.10000 D59 -1.25518 0.00000 0.00000 -0.00045 -0.00045 -1.25564 D60 0.37372 0.00000 0.00000 -0.00050 -0.00050 0.37322 D61 3.05485 0.00000 0.00000 -0.00042 -0.00042 3.05443 D62 -2.09459 -0.00001 0.00000 -0.00207 -0.00207 -2.09666 D63 2.98474 0.00000 0.00000 -0.00016 -0.00016 2.98458 D64 -0.16819 0.00000 0.00000 -0.00004 -0.00004 -0.16823 D65 -2.26740 0.00000 0.00000 0.00039 0.00039 -2.26701 D66 -1.87287 0.00000 0.00000 -0.00022 -0.00022 -1.87309 D67 0.10020 0.00000 0.00000 -0.00017 -0.00017 0.10003 D68 2.78156 0.00000 0.00000 -0.00027 -0.00027 2.78129 D69 1.25574 0.00000 0.00000 -0.00008 -0.00008 1.25566 D70 -3.05438 0.00000 0.00000 -0.00003 -0.00003 -3.05441 D71 -0.37301 0.00000 0.00000 -0.00013 -0.00013 -0.37315 D72 2.09716 0.00000 0.00000 -0.00070 -0.00071 2.09646 D73 -0.00135 0.00000 0.00000 0.00126 0.00126 -0.00009 D74 -1.82258 0.00000 0.00000 0.00080 0.00080 -1.82179 D75 1.82119 0.00000 0.00000 0.00093 0.00093 1.82212 D76 -0.90288 0.00000 0.00000 0.00155 0.00155 -0.90134 D77 1.82091 0.00000 0.00000 0.00077 0.00077 1.82167 D78 -0.00033 0.00000 0.00000 0.00031 0.00031 -0.00002 D79 -2.63974 0.00001 0.00000 0.00044 0.00044 -2.63930 D80 0.91937 0.00000 0.00000 0.00106 0.00106 0.92043 D81 -1.82317 0.00000 0.00000 0.00089 0.00089 -1.82228 D82 2.63878 -0.00001 0.00000 0.00043 0.00043 2.63921 D83 -0.00063 0.00000 0.00000 0.00056 0.00056 -0.00007 D84 -2.72470 0.00000 0.00000 0.00118 0.00118 -2.72353 D85 0.89976 0.00000 0.00000 0.00131 0.00131 0.90108 D86 -0.92147 0.00000 0.00000 0.00085 0.00085 -0.92062 D87 2.72230 0.00001 0.00000 0.00098 0.00098 2.72328 D88 -0.00177 0.00000 0.00000 0.00160 0.00160 -0.00017 D89 2.99128 0.00000 0.00000 0.00212 0.00212 2.99339 D90 -0.55575 -0.00001 0.00000 -0.00081 -0.00081 -0.55656 D91 -1.77044 0.00000 0.00000 0.00139 0.00139 -1.76905 D92 0.96572 0.00000 0.00000 -0.00154 -0.00154 0.96418 D93 1.70461 -0.00001 0.00000 0.00108 0.00108 1.70570 D94 -1.84242 -0.00001 0.00000 -0.00184 -0.00184 -1.84426 D95 -2.99466 0.00000 0.00000 0.00123 0.00123 -2.99343 D96 0.55622 0.00000 0.00000 0.00013 0.00013 0.55635 D97 -1.70597 0.00000 0.00000 0.00034 0.00034 -1.70562 D98 1.84492 0.00000 0.00000 -0.00076 -0.00076 1.84416 D99 1.76823 0.00000 0.00000 0.00081 0.00081 1.76904 D100 -0.96407 0.00000 0.00000 -0.00030 -0.00030 -0.96436 D101 0.06375 0.00000 0.00000 -0.00004 -0.00004 0.06371 D102 -0.30736 0.00000 0.00000 0.00018 0.00018 -0.30718 D103 0.05605 0.00000 0.00000 -0.00032 -0.00032 0.05573 D104 -2.08308 0.00000 0.00000 0.00000 0.00000 -2.08308 D105 -2.45418 0.00000 0.00000 0.00022 0.00022 -2.45396 D106 -2.09078 0.00000 0.00000 -0.00028 -0.00028 -2.09106 D107 2.07904 0.00000 0.00000 -0.00002 -0.00002 2.07901 D108 1.70793 0.00000 0.00000 0.00020 0.00020 1.70813 D109 2.07133 0.00000 0.00000 -0.00030 -0.00030 2.07104 D110 -0.06483 0.00000 0.00000 0.00146 0.00146 -0.06337 D111 0.30524 -0.00001 0.00000 0.00235 0.00235 0.30759 D112 -0.05597 0.00000 0.00000 0.00048 0.00048 -0.05549 D113 2.08192 0.00000 0.00000 0.00147 0.00147 2.08340 D114 2.45200 -0.00001 0.00000 0.00236 0.00236 2.45436 D115 2.09079 0.00000 0.00000 0.00049 0.00049 2.09128 D116 -2.08015 0.00000 0.00000 0.00145 0.00145 -2.07870 D117 -1.71007 -0.00001 0.00000 0.00234 0.00234 -1.70773 D118 -2.07128 0.00000 0.00000 0.00047 0.00047 -2.07081 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003915 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-5.727576D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694957 -0.692921 0.232453 2 1 0 -1.211731 -1.528839 -0.193065 3 6 0 0.684232 -0.705264 0.230425 4 1 0 1.184708 -1.550306 -0.196547 5 6 0 -1.408252 0.439492 0.587041 6 1 0 -0.998185 1.132707 1.289469 7 6 0 1.418728 0.414216 0.582805 8 1 0 1.023219 1.114679 1.286389 9 8 0 2.780178 0.508363 0.566478 10 8 0 -2.767827 0.558051 0.574647 11 6 0 1.151888 0.947168 -2.112556 12 6 0 -1.140108 0.967811 -2.109050 13 8 0 0.000052 0.404107 -2.675580 14 8 0 -2.229258 0.761870 -2.554739 15 8 0 2.235798 0.721670 -2.561548 16 6 0 0.709541 1.753283 -0.953770 17 1 0 1.350921 2.515451 -0.571713 18 6 0 -0.679753 1.765780 -0.951636 19 1 0 -1.306153 2.539314 -0.567578 20 6 0 -3.614368 -0.463967 -0.012675 21 1 0 -3.382765 -0.599213 -1.054200 22 1 0 -3.514406 -1.394192 0.531502 23 1 0 -4.617750 -0.087502 0.093132 24 6 0 3.606536 -0.528593 -0.023409 25 1 0 3.491815 -1.456821 0.521264 26 1 0 3.369220 -0.659844 -1.064162 27 1 0 4.616783 -0.169994 0.079076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070924 0.000000 3 C 1.379246 2.110046 0.000000 4 H 2.110046 2.396538 1.070925 0.000000 5 C 1.384515 2.126385 2.411665 3.361064 0.000000 6 H 2.131232 3.054069 2.707441 3.764549 1.068694 7 C 2.411672 3.361064 1.384518 2.126382 2.827096 8 H 2.707458 3.764568 2.131236 3.054067 2.618590 9 O 3.692048 4.545595 2.445161 2.714010 4.189046 10 O 2.445162 2.714024 3.692040 4.545596 1.364791 11 C 3.405848 3.924506 2.904960 3.147942 3.754980 12 C 2.904966 3.147918 3.405955 3.924710 2.760421 13 O 3.184834 3.371584 3.184913 3.371757 3.553768 14 O 3.498419 3.443866 4.289293 4.749988 3.263243 15 O 4.289154 4.749732 3.498372 3.443819 4.824141 16 C 3.060010 3.878439 2.728994 3.422407 2.930050 17 H 3.889210 4.802795 3.385396 4.086412 3.642163 18 C 2.729012 3.422418 3.060028 3.878505 2.158072 19 H 3.385404 4.086447 3.889181 4.802817 2.398504 20 C 2.938616 2.634228 4.312224 4.923929 2.458220 21 H 2.981370 2.513792 4.266376 4.743623 2.769708 22 H 2.920703 2.417735 4.265423 4.757742 2.793093 23 H 3.971681 3.709492 5.339615 5.991013 3.289764 24 C 4.312228 4.923918 2.938623 2.634222 5.143727 25 H 4.265679 4.758024 2.920950 2.418002 5.254615 26 H 4.266128 4.743319 2.981138 2.513518 5.172934 27 H 5.339622 5.991001 3.971697 3.709497 6.077051 6 7 8 9 10 6 H 0.000000 7 C 2.618601 0.000000 8 H 2.021487 1.068694 0.000000 9 O 3.897249 1.364799 1.993188 0.000000 10 O 1.993197 4.189033 3.897235 5.548233 0.000000 11 C 4.028773 2.760473 3.405502 3.165612 4.768295 12 C 3.405476 3.755021 4.028717 4.768457 3.165376 13 O 4.153186 3.553845 4.153190 4.272108 4.271865 14 O 4.053517 4.824193 5.045527 5.907682 3.181927 15 O 5.045586 3.263294 4.053570 3.182200 5.907517 16 C 2.886792 2.158034 2.350431 2.854561 3.982051 17 H 3.300649 2.398478 2.349914 2.714159 4.702089 18 C 2.350475 2.929992 2.886659 3.982070 2.854506 19 H 2.349896 3.642032 3.300417 4.702015 2.714143 20 C 3.330069 5.143720 5.068225 6.493925 1.451241 21 H 3.765442 5.173118 5.275270 6.468013 2.090586 22 H 3.645696 5.254406 5.239688 6.575920 2.090572 23 H 4.002672 6.077052 5.889791 7.436965 2.017625 24 C 5.068236 2.458228 3.330081 1.451244 6.493917 25 H 5.239837 2.793252 3.645819 2.090554 6.576144 26 H 5.275135 2.769571 3.765335 2.090613 6.467790 27 H 5.889817 3.289772 4.002711 2.017634 7.436942 11 12 13 14 15 11 C 0.000000 12 C 2.292091 0.000000 13 O 1.392350 1.392366 0.000000 14 O 3.414968 1.194696 2.261066 0.000000 15 O 1.194699 3.414979 2.261064 4.465242 0.000000 16 C 1.479282 2.317938 2.299626 3.490349 2.445125 17 H 2.207561 3.311166 3.272442 4.452541 2.821366 18 C 2.317923 1.479287 2.299624 2.445147 3.490332 19 H 3.311171 2.207562 3.272454 2.821390 4.452547 20 C 5.396110 3.544960 4.572598 3.143771 6.490527 21 H 4.906576 2.932198 3.883166 2.331254 5.965323 22 H 5.852120 4.264841 5.086322 3.978076 6.863576 23 H 6.262933 4.249387 5.406621 3.665727 7.394134 24 C 3.545095 5.396271 4.572818 6.490717 3.143919 25 H 4.265141 5.852529 5.086774 6.864040 3.978332 26 H 2.932265 4.906637 3.883292 5.965404 2.331393 27 H 4.249329 6.262929 5.406656 7.394161 3.665658 16 17 18 19 20 16 C 0.000000 17 H 1.066882 0.000000 18 C 1.389352 2.197722 0.000000 19 H 2.197729 2.657185 1.066881 0.000000 20 C 4.949551 5.817521 3.803339 3.828247 0.000000 21 H 4.721366 5.686977 3.593047 3.794664 1.075503 22 H 5.473058 6.338281 4.496708 4.642933 1.082330 23 H 5.732759 6.545412 4.475938 4.278245 1.076892 24 C 3.803302 3.828138 4.949547 5.817446 7.221201 25 H 4.496836 4.642948 5.473259 6.338389 7.195046 26 H 3.592946 3.794541 4.721281 5.686856 7.065020 27 H 4.475746 4.277966 5.732615 6.545203 8.236910 21 22 23 24 25 21 H 0.000000 22 H 1.778699 0.000000 23 H 1.761649 1.765496 0.000000 24 C 7.065256 7.194790 8.236930 0.000000 25 H 7.104747 7.006509 8.235495 1.082330 0.000000 26 H 6.752265 7.104205 8.090649 1.075505 1.778700 27 H 8.090816 8.235265 9.234912 1.076892 1.765505 26 27 26 H 0.000000 27 H 1.761635 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.689557 1.267411 -0.735596 2 1 0 1.198188 1.147293 -1.670340 3 6 0 -0.689689 1.267404 -0.735572 4 1 0 -1.198350 1.147327 -1.670304 5 6 0 1.413497 1.223377 0.443748 6 1 0 1.010697 1.652380 1.335833 7 6 0 -1.413598 1.223280 0.443791 8 1 0 -1.010790 1.652248 1.335890 9 8 0 -2.774172 1.174161 0.539201 10 8 0 2.774061 1.174187 0.539146 11 6 0 -1.145957 -1.494465 0.040757 12 6 0 1.146135 -1.494370 0.040887 13 8 0 0.000134 -1.841211 -0.669793 14 8 0 2.232737 -1.843575 -0.312169 15 8 0 -2.232505 -1.843746 -0.312402 16 6 0 -0.694695 -0.671902 1.184448 17 1 0 -1.328652 -0.568233 2.036262 18 6 0 0.694657 -0.671830 1.184515 19 1 0 1.328532 -0.568033 2.036372 20 6 0 3.610539 0.964477 -0.628084 21 1 0 3.376201 0.028039 -1.102293 22 1 0 3.503042 1.788631 -1.321376 23 1 0 4.617412 0.939700 -0.246913 24 6 0 -3.610661 0.964332 -0.628004 25 1 0 -3.503467 1.788632 -1.321168 26 1 0 -3.376064 0.028042 -1.102384 27 1 0 -4.617501 0.939154 -0.246774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0334948 0.4934613 0.3871971 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8620944337 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630727613 A.U. after 10 cycles Convg = 0.2088D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003227 -0.000004247 0.000001993 2 1 -0.000000325 0.000000180 0.000000458 3 6 0.000002806 -0.000004480 -0.000001471 4 1 0.000000205 0.000000430 -0.000000350 5 6 -0.000003591 0.000003027 -0.000005964 6 1 -0.000003149 0.000001023 -0.000001263 7 6 0.000007134 -0.000000907 0.000004083 8 1 0.000002720 0.000000813 -0.000001150 9 8 -0.000015246 0.000009086 -0.000005311 10 8 0.000013983 0.000005654 0.000005378 11 6 -0.000025102 0.000009336 0.000013313 12 6 0.000037334 0.000008026 0.000016316 13 8 -0.000002263 0.000007412 0.000008022 14 8 -0.000033154 -0.000006439 -0.000013110 15 8 0.000031503 -0.000009993 -0.000013677 16 6 -0.000012034 -0.000003917 0.000002914 17 1 0.000000921 0.000001024 -0.000002036 18 6 0.000005413 -0.000006246 -0.000001931 19 1 0.000000224 0.000002486 -0.000002838 20 6 -0.000009140 -0.000006221 -0.000003334 21 1 0.000000416 0.000000360 0.000002075 22 1 -0.000001664 -0.000000087 0.000000270 23 1 -0.000000993 -0.000001069 -0.000001954 24 6 0.000005582 -0.000005093 -0.000001379 25 1 0.000002311 -0.000001258 -0.000001724 26 1 -0.000001991 0.000002662 0.000002081 27 1 0.000001329 -0.000001565 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037334 RMS 0.000009056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030241 RMS 0.000003648 Search for a saddle point. Step number 107 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 45 46 47 50 51 53 54 59 60 61 62 63 68 75 76 78 79 80 83 84 85 86 93 95 96 97 98 99 100 102 103 104 105 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06016 0.00029 0.00080 0.00171 0.00257 Eigenvalues --- 0.00290 0.00600 0.00896 0.00929 0.01233 Eigenvalues --- 0.01467 0.01614 0.01857 0.01973 0.02038 Eigenvalues --- 0.02134 0.02622 0.02729 0.03294 0.03689 Eigenvalues --- 0.03779 0.04184 0.04290 0.04632 0.04795 Eigenvalues --- 0.04830 0.05138 0.05258 0.05542 0.05633 Eigenvalues --- 0.05985 0.06220 0.07381 0.07957 0.08390 Eigenvalues --- 0.09663 0.10911 0.11124 0.11726 0.12085 Eigenvalues --- 0.12407 0.12760 0.14616 0.14689 0.15092 Eigenvalues --- 0.15428 0.16570 0.16693 0.18208 0.18448 Eigenvalues --- 0.21213 0.28712 0.30320 0.32046 0.33343 Eigenvalues --- 0.34552 0.35205 0.36637 0.36841 0.39256 Eigenvalues --- 0.40040 0.40049 0.40189 0.40421 0.40581 Eigenvalues --- 0.40692 0.40787 0.40969 0.41183 0.41702 Eigenvalues --- 0.45530 0.50555 0.54627 0.73673 0.81287 Eigenvectors required to have negative eigenvalues: R11 R8 D11 D33 D18 1 -0.52647 -0.52529 0.14869 -0.14817 0.14536 D14 D8 D5 D82 R26 1 0.14095 -0.14021 -0.13767 -0.13560 -0.12454 RFO step: Lambda0=3.834040377D-11 Lambda=-1.22196489D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016890 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02375 0.00000 0.00000 0.00000 0.00000 2.02375 R2 2.60640 0.00001 0.00000 0.00000 0.00000 2.60640 R3 2.61635 0.00000 0.00000 0.00003 0.00003 2.61638 R4 2.02375 0.00000 0.00000 0.00000 0.00000 2.02375 R5 2.61636 0.00000 0.00000 0.00002 0.00002 2.61638 R6 2.01954 0.00000 0.00000 0.00000 0.00000 2.01954 R7 2.57908 -0.00001 0.00000 -0.00001 -0.00001 2.57907 R8 4.07816 0.00000 0.00000 -0.00022 -0.00022 4.07795 R9 2.01954 0.00000 0.00000 0.00000 0.00000 2.01954 R10 2.57910 -0.00001 0.00000 -0.00005 -0.00005 2.57905 R11 4.07809 0.00000 0.00000 0.00011 0.00011 4.07820 R12 2.74245 0.00001 0.00000 0.00002 0.00002 2.74248 R13 2.74245 0.00001 0.00000 0.00005 0.00005 2.74250 R14 2.63116 0.00000 0.00000 0.00001 0.00001 2.63117 R15 2.25765 0.00003 0.00000 0.00004 0.00004 2.25770 R16 2.79544 0.00000 0.00000 -0.00006 -0.00006 2.79538 R17 5.54118 0.00000 0.00000 -0.00013 -0.00013 5.54105 R18 2.63119 -0.00001 0.00000 -0.00005 -0.00005 2.63114 R19 2.25765 0.00003 0.00000 0.00005 0.00005 2.25770 R20 2.79545 -0.00001 0.00000 -0.00002 -0.00002 2.79543 R21 5.54105 0.00001 0.00000 0.00002 0.00002 5.54107 R22 4.40543 0.00000 0.00000 -0.00019 -0.00019 4.40524 R23 4.40569 -0.00001 0.00000 -0.00005 -0.00005 4.40564 R24 2.01611 0.00000 0.00000 0.00000 0.00000 2.01611 R25 2.62549 0.00000 0.00000 0.00000 0.00000 2.62549 R26 6.78968 0.00000 0.00000 0.00042 0.00042 6.79011 R27 2.01611 0.00000 0.00000 0.00001 0.00001 2.01612 R28 6.78987 0.00000 0.00000 -0.00034 -0.00034 6.78953 R29 2.03241 0.00000 0.00000 -0.00001 -0.00001 2.03240 R30 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R31 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R32 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R33 2.03241 0.00000 0.00000 -0.00001 -0.00001 2.03240 R34 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 A1 2.06571 0.00000 0.00000 0.00001 0.00001 2.06573 A2 2.08470 0.00000 0.00000 -0.00001 -0.00001 2.08470 A3 2.12101 0.00000 0.00000 -0.00001 -0.00001 2.12100 A4 2.06571 0.00000 0.00000 0.00000 0.00000 2.06572 A5 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A6 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A7 2.09578 0.00000 0.00000 0.00001 0.00001 2.09578 A8 2.19192 0.00000 0.00000 0.00001 0.00001 2.19193 A9 1.71747 0.00000 0.00000 0.00006 0.00006 1.71753 A10 1.90907 0.00000 0.00000 -0.00005 -0.00005 1.90902 A11 1.51122 0.00000 0.00000 0.00000 0.00000 1.51122 A12 1.85086 0.00000 0.00000 0.00001 0.00001 1.85087 A13 2.09578 0.00000 0.00000 0.00002 0.00002 2.09580 A14 2.19191 0.00000 0.00000 0.00000 0.00000 2.19191 A15 1.71748 0.00000 0.00000 0.00005 0.00005 1.71754 A16 1.90905 0.00000 0.00000 0.00000 0.00000 1.90905 A17 1.51121 0.00000 0.00000 -0.00005 -0.00005 1.51116 A18 1.85094 0.00000 0.00000 -0.00007 -0.00007 1.85088 A19 2.12185 0.00000 0.00000 0.00002 0.00002 2.12187 A20 2.12186 0.00000 0.00000 0.00003 0.00003 2.12189 A21 2.12346 0.00000 0.00000 -0.00002 -0.00002 2.12345 A22 1.85660 0.00000 0.00000 -0.00003 -0.00003 1.85657 A23 2.16082 0.00000 0.00000 -0.00039 -0.00039 2.16044 A24 2.30305 0.00001 0.00000 0.00004 0.00004 2.30310 A25 2.12344 0.00000 0.00000 0.00000 0.00000 2.12345 A26 1.85658 0.00000 0.00000 0.00001 0.00001 1.85659 A27 2.16074 0.00000 0.00000 0.00029 0.00029 2.16103 A28 2.30309 0.00000 0.00000 -0.00001 -0.00001 2.30308 A29 1.93369 0.00000 0.00000 0.00002 0.00002 1.93371 A30 1.69245 0.00000 0.00000 -0.00016 -0.00016 1.69230 A31 1.56153 0.00000 0.00000 0.00006 0.00006 1.56160 A32 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A33 0.87872 0.00000 0.00000 -0.00009 -0.00009 0.87863 A34 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A35 1.88086 0.00000 0.00000 0.00003 0.00003 1.88089 A36 2.20703 0.00000 0.00000 0.00001 0.00001 2.20704 A37 1.61660 0.00000 0.00000 0.00026 0.00026 1.61686 A38 2.41329 0.00000 0.00000 -0.00027 -0.00027 2.41303 A39 1.69238 0.00000 0.00000 0.00007 0.00007 1.69245 A40 1.91041 0.00000 0.00000 0.00001 0.00001 1.91042 A41 1.56153 0.00000 0.00000 0.00003 0.00003 1.56156 A42 0.87875 0.00000 0.00000 0.00004 0.00004 0.87879 A43 1.88087 0.00000 0.00000 -0.00003 -0.00003 1.88085 A44 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08293 A45 2.20705 0.00000 0.00000 -0.00002 -0.00002 2.20702 A46 2.41327 0.00000 0.00000 0.00018 0.00018 2.41345 A47 1.61663 0.00000 0.00000 -0.00014 -0.00014 1.61649 A48 1.93356 0.00000 0.00000 -0.00002 -0.00002 1.93354 A49 1.92614 0.00000 0.00000 -0.00001 -0.00001 1.92614 A50 1.83128 0.00000 0.00000 0.00001 0.00001 1.83129 A51 1.93792 0.00000 0.00000 0.00002 0.00002 1.93794 A52 1.91745 0.00000 0.00000 -0.00001 -0.00001 1.91744 A53 1.91464 0.00000 0.00000 0.00001 0.00001 1.91465 A54 2.03296 0.00000 0.00000 0.00008 0.00008 2.03304 A55 0.74047 0.00000 0.00000 0.00006 0.00006 0.74053 A56 2.28691 0.00000 0.00000 0.00017 0.00017 2.28708 A57 1.62241 0.00000 0.00000 0.00005 0.00005 1.62245 A58 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A59 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A60 1.83129 0.00000 0.00000 0.00000 0.00000 1.83129 A61 1.93792 0.00000 0.00000 0.00000 0.00000 1.93792 A62 1.91466 0.00000 0.00000 0.00000 0.00000 1.91466 A63 1.91743 0.00000 0.00000 -0.00001 -0.00001 1.91742 A64 2.03304 0.00000 0.00000 -0.00015 -0.00015 2.03289 A65 0.74050 0.00001 0.00000 -0.00007 -0.00007 0.74043 A66 2.28693 0.00000 0.00000 -0.00037 -0.00037 2.28656 A67 1.62246 0.00000 0.00000 -0.00009 -0.00009 1.62237 D1 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D2 2.97639 0.00000 0.00000 0.00010 0.00010 2.97649 D3 -2.97651 0.00000 0.00000 0.00006 0.00006 -2.97645 D4 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00004 D5 2.78537 0.00000 0.00000 -0.00007 -0.00007 2.78530 D6 0.12579 0.00000 0.00000 0.00003 0.00003 0.12582 D7 -1.91100 0.00000 0.00000 -0.00003 -0.00003 -1.91104 D8 -0.52311 0.00000 0.00000 -0.00007 -0.00007 -0.52318 D9 3.10049 0.00000 0.00000 0.00003 0.00003 3.10052 D10 1.06370 0.00000 0.00000 -0.00003 -0.00003 1.06367 D11 0.52313 0.00000 0.00000 0.00004 0.00004 0.52318 D12 -3.10058 0.00000 0.00000 0.00011 0.00011 -3.10047 D13 -1.06367 0.00000 0.00000 0.00007 0.00007 -1.06360 D14 -2.78536 0.00000 0.00000 0.00009 0.00009 -2.78528 D15 -0.12589 0.00000 0.00000 0.00015 0.00015 -0.12574 D16 1.91102 0.00000 0.00000 0.00011 0.00011 1.91113 D17 -0.16143 0.00000 0.00000 -0.00021 -0.00021 -0.16163 D18 -2.86380 0.00000 0.00000 -0.00012 -0.00012 -2.86392 D19 1.81308 0.00000 0.00000 -0.00012 -0.00012 1.81296 D20 1.03776 0.00000 0.00000 -0.00020 -0.00020 1.03756 D21 -0.91118 0.00000 0.00000 -0.00020 -0.00020 -0.91138 D22 3.12361 0.00000 0.00000 -0.00020 -0.00020 3.12341 D23 1.48557 0.00000 0.00000 0.00001 0.00001 1.48558 D24 3.13068 0.00000 0.00000 -0.00019 -0.00019 3.13049 D25 1.18174 0.00000 0.00000 -0.00019 -0.00019 1.18155 D26 -1.06666 0.00000 0.00000 -0.00019 -0.00019 -1.06685 D27 -2.70470 0.00000 0.00000 0.00002 0.00002 -2.70467 D28 -1.24670 0.00000 0.00000 -0.00024 -0.00024 -1.24694 D29 3.08754 0.00000 0.00000 -0.00025 -0.00025 3.08730 D30 0.83914 0.00000 0.00000 -0.00024 -0.00024 0.83890 D31 -0.79889 0.00000 0.00000 -0.00003 -0.00003 -0.79892 D32 0.16167 0.00000 0.00000 -0.00021 -0.00021 0.16146 D33 2.86395 0.00000 0.00000 -0.00015 -0.00015 2.86380 D34 -1.81291 0.00000 0.00000 -0.00023 -0.00023 -1.81314 D35 -1.03762 0.00000 0.00000 -0.00024 -0.00024 -1.03786 D36 -3.12348 0.00000 0.00000 -0.00024 -0.00024 -3.12372 D37 0.91132 0.00000 0.00000 -0.00027 -0.00027 0.91105 D38 -1.48548 0.00000 0.00000 0.00006 0.00006 -1.48542 D39 -3.13055 0.00000 0.00000 -0.00025 -0.00025 -3.13080 D40 1.06678 0.00000 0.00000 -0.00025 -0.00025 1.06653 D41 -1.18160 0.00000 0.00000 -0.00028 -0.00028 -1.18188 D42 2.70478 0.00000 0.00000 0.00005 0.00005 2.70483 D43 1.24686 0.00000 0.00000 -0.00024 -0.00024 1.24663 D44 -0.83900 0.00000 0.00000 -0.00023 -0.00023 -0.83923 D45 -3.08738 0.00000 0.00000 -0.00027 -0.00027 -3.08764 D46 0.79900 0.00000 0.00000 0.00006 0.00006 0.79907 D47 -1.11295 0.00000 0.00000 -0.00005 -0.00005 -1.11299 D48 1.04064 0.00000 0.00000 -0.00004 -0.00004 1.04060 D49 3.10896 0.00000 0.00000 -0.00005 -0.00005 3.10891 D50 -1.04111 0.00000 0.00000 0.00024 0.00024 -1.04087 D51 1.11248 0.00000 0.00000 0.00025 0.00025 1.11273 D52 -3.10944 0.00000 0.00000 0.00026 0.00026 -3.10918 D53 -2.98459 0.00000 0.00000 -0.00004 -0.00004 -2.98463 D54 0.16822 0.00000 0.00000 -0.00001 -0.00001 0.16821 D55 2.26689 0.00000 0.00000 0.00004 0.00004 2.26693 D56 1.87312 0.00000 0.00000 -0.00007 -0.00007 1.87305 D57 -2.78121 0.00000 0.00000 -0.00009 -0.00009 -2.78129 D58 -0.10000 0.00000 0.00000 -0.00001 -0.00001 -0.10001 D59 -1.25564 0.00000 0.00000 -0.00004 -0.00004 -1.25567 D60 0.37322 0.00000 0.00000 -0.00006 -0.00006 0.37317 D61 3.05443 0.00000 0.00000 0.00002 0.00002 3.05445 D62 -2.09666 0.00000 0.00000 -0.00048 -0.00048 -2.09714 D63 2.98458 0.00000 0.00000 0.00005 0.00005 2.98463 D64 -0.16823 0.00000 0.00000 0.00003 0.00003 -0.16820 D65 -2.26701 0.00000 0.00000 0.00004 0.00004 -2.26698 D66 -1.87309 0.00000 0.00000 -0.00008 -0.00008 -1.87317 D67 0.10003 0.00000 0.00000 -0.00004 -0.00004 0.09999 D68 2.78129 0.00000 0.00000 -0.00016 -0.00016 2.78114 D69 1.25566 0.00000 0.00000 -0.00010 -0.00010 1.25556 D70 -3.05441 0.00000 0.00000 -0.00006 -0.00006 -3.05447 D71 -0.37315 0.00000 0.00000 -0.00017 -0.00017 -0.37332 D72 2.09646 0.00000 0.00000 -0.00005 -0.00005 2.09641 D73 -0.00009 0.00000 0.00000 0.00028 0.00028 0.00019 D74 -1.82179 0.00000 0.00000 0.00020 0.00020 -1.82158 D75 1.82212 0.00000 0.00000 0.00032 0.00032 1.82244 D76 -0.90134 0.00000 0.00000 0.00028 0.00028 -0.90106 D77 1.82167 0.00000 0.00000 0.00011 0.00011 1.82179 D78 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D79 -2.63930 0.00000 0.00000 0.00015 0.00015 -2.63915 D80 0.92043 0.00000 0.00000 0.00012 0.00012 0.92054 D81 -1.82228 0.00000 0.00000 0.00019 0.00019 -1.82209 D82 2.63921 0.00000 0.00000 0.00011 0.00011 2.63932 D83 -0.00007 0.00000 0.00000 0.00023 0.00023 0.00016 D84 -2.72353 0.00000 0.00000 0.00019 0.00019 -2.72334 D85 0.90108 0.00000 0.00000 0.00026 0.00026 0.90134 D86 -0.92062 0.00000 0.00000 0.00018 0.00018 -0.92044 D87 2.72328 0.00000 0.00000 0.00030 0.00030 2.72358 D88 -0.00017 0.00000 0.00000 0.00026 0.00026 0.00009 D89 2.99339 0.00000 0.00000 0.00045 0.00045 2.99384 D90 -0.55656 0.00000 0.00000 -0.00020 -0.00020 -0.55676 D91 -1.76905 0.00000 0.00000 0.00030 0.00030 -1.76875 D92 0.96418 0.00000 0.00000 -0.00034 -0.00034 0.96384 D93 1.70570 0.00000 0.00000 0.00025 0.00025 1.70594 D94 -1.84426 0.00000 0.00000 -0.00039 -0.00039 -1.84465 D95 -2.99343 0.00000 0.00000 0.00033 0.00033 -2.99310 D96 0.55635 0.00000 0.00000 0.00011 0.00011 0.55646 D97 -1.70562 0.00000 0.00000 0.00019 0.00019 -1.70543 D98 1.84416 0.00000 0.00000 -0.00002 -0.00002 1.84414 D99 1.76904 0.00000 0.00000 0.00017 0.00017 1.76921 D100 -0.96436 0.00000 0.00000 -0.00005 -0.00005 -0.96441 D101 0.06371 0.00000 0.00000 -0.00009 -0.00009 0.06362 D102 -0.30718 0.00000 0.00000 -0.00003 -0.00003 -0.30721 D103 0.05573 0.00000 0.00000 -0.00014 -0.00014 0.05559 D104 -2.08308 0.00000 0.00000 -0.00008 -0.00008 -2.08316 D105 -2.45396 0.00000 0.00000 -0.00002 -0.00002 -2.45399 D106 -2.09106 0.00000 0.00000 -0.00013 -0.00013 -2.09119 D107 2.07901 0.00000 0.00000 -0.00010 -0.00010 2.07892 D108 1.70813 0.00000 0.00000 -0.00004 -0.00004 1.70809 D109 2.07104 0.00000 0.00000 -0.00014 -0.00014 2.07089 D110 -0.06337 0.00000 0.00000 0.00035 0.00035 -0.06303 D111 0.30759 0.00000 0.00000 0.00054 0.00054 0.30813 D112 -0.05549 0.00000 0.00000 0.00013 0.00013 -0.05536 D113 2.08340 0.00000 0.00000 0.00035 0.00035 2.08374 D114 2.45436 0.00000 0.00000 0.00054 0.00054 2.45490 D115 2.09128 0.00000 0.00000 0.00013 0.00013 2.09141 D116 -2.07870 0.00000 0.00000 0.00035 0.00035 -2.07834 D117 -1.70773 0.00000 0.00000 0.00054 0.00054 -1.70719 D118 -2.07081 0.00000 0.00000 0.00013 0.00013 -2.07068 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-6.090599D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0709 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3792 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3845 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0709 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3845 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0687 -DE/DX = 0.0 ! ! R7 R(5,10) 1.3648 -DE/DX = 0.0 ! ! R8 R(5,18) 2.1581 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0687 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3648 -DE/DX = 0.0 ! ! R11 R(7,16) 2.158 -DE/DX = 0.0 ! ! R12 R(9,24) 1.4512 -DE/DX = 0.0 ! ! R13 R(10,20) 1.4512 -DE/DX = 0.0 ! ! R14 R(11,13) 1.3923 -DE/DX = 0.0 ! ! R15 R(11,15) 1.1947 -DE/DX = 0.0 ! ! R16 R(11,16) 1.4793 -DE/DX = 0.0 ! ! R17 R(11,26) 2.9323 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3924 -DE/DX = 0.0 ! ! R19 R(12,14) 1.1947 -DE/DX = 0.0 ! ! R20 R(12,18) 1.4793 -DE/DX = 0.0 ! ! R21 R(12,21) 2.9322 -DE/DX = 0.0 ! ! R22 R(14,21) 2.3313 -DE/DX = 0.0 ! ! R23 R(15,26) 2.3314 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0669 -DE/DX = 0.0 ! ! R25 R(16,18) 1.3894 -DE/DX = 0.0 ! ! R26 R(16,26) 3.5929 -DE/DX = 0.0 ! ! R27 R(18,19) 1.0669 -DE/DX = 0.0 ! ! R28 R(18,21) 3.593 -DE/DX = 0.0 ! ! R29 R(20,21) 1.0755 -DE/DX = 0.0 ! ! R30 R(20,22) 1.0823 -DE/DX = 0.0 ! ! R31 R(20,23) 1.0769 -DE/DX = 0.0 ! ! R32 R(24,25) 1.0823 -DE/DX = 0.0 ! ! R33 R(24,26) 1.0755 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3567 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.4447 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.5249 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3567 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.5253 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.4442 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0791 -DE/DX = 0.0 ! ! A8 A(1,5,10) 125.5879 -DE/DX = 0.0 ! ! A9 A(1,5,18) 98.4038 -DE/DX = 0.0 ! ! A10 A(6,5,10) 109.3818 -DE/DX = 0.0 ! ! A11 A(6,5,18) 86.5864 -DE/DX = 0.0 ! ! A12 A(10,5,18) 106.0465 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.0792 -DE/DX = 0.0 ! ! A14 A(3,7,9) 125.5869 -DE/DX = 0.0 ! ! A15 A(3,7,16) 98.4045 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.3805 -DE/DX = 0.0 ! ! A17 A(8,7,16) 86.5858 -DE/DX = 0.0 ! ! A18 A(9,7,16) 106.0513 -DE/DX = 0.0 ! ! A19 A(7,9,24) 121.5733 -DE/DX = 0.0 ! ! A20 A(5,10,20) 121.5735 -DE/DX = 0.0 ! ! A21 A(13,11,15) 121.6654 -DE/DX = 0.0 ! ! A22 A(13,11,16) 106.3754 -DE/DX = 0.0 ! ! A23 A(13,11,26) 123.8061 -DE/DX = 0.0 ! ! A24 A(15,11,16) 131.9553 -DE/DX = 0.0 ! ! A25 A(13,12,14) 121.6644 -DE/DX = 0.0 ! ! A26 A(13,12,18) 106.3742 -DE/DX = 0.0 ! ! A27 A(13,12,21) 123.8012 -DE/DX = 0.0 ! ! A28 A(14,12,18) 131.9574 -DE/DX = 0.0 ! ! A29 A(11,13,12) 110.7921 -DE/DX = 0.0 ! ! A30 A(7,16,11) 96.9704 -DE/DX = 0.0 ! ! A31 A(7,16,17) 89.4694 -DE/DX = 0.0 ! ! A32 A(7,16,18) 109.457 -DE/DX = 0.0 ! ! A33 A(7,16,26) 50.347 -DE/DX = 0.0 ! ! A34 A(11,16,17) 119.3438 -DE/DX = 0.0 ! ! A35 A(11,16,18) 107.7654 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.4536 -DE/DX = 0.0 ! ! A37 A(17,16,26) 92.6244 -DE/DX = 0.0 ! ! A38 A(18,16,26) 138.2715 -DE/DX = 0.0 ! ! A39 A(5,18,12) 96.9661 -DE/DX = 0.0 ! ! A40 A(5,18,16) 109.4584 -DE/DX = 0.0 ! ! A41 A(5,18,19) 89.4688 -DE/DX = 0.0 ! ! A42 A(5,18,21) 50.3485 -DE/DX = 0.0 ! ! A43 A(12,18,16) 107.7662 -DE/DX = 0.0 ! ! A44 A(12,18,19) 119.3437 -DE/DX = 0.0 ! ! A45 A(16,18,19) 126.4544 -DE/DX = 0.0 ! ! A46 A(16,18,21) 138.2704 -DE/DX = 0.0 ! ! A47 A(19,18,21) 92.6259 -DE/DX = 0.0 ! ! A48 A(10,20,21) 110.785 -DE/DX = 0.0 ! ! A49 A(10,20,22) 110.3598 -DE/DX = 0.0 ! ! A50 A(10,20,23) 104.9248 -DE/DX = 0.0 ! ! A51 A(21,20,22) 111.0346 -DE/DX = 0.0 ! ! A52 A(21,20,23) 109.8618 -DE/DX = 0.0 ! ! A53 A(22,20,23) 109.7009 -DE/DX = 0.0 ! ! A54 A(12,21,20) 116.4797 -DE/DX = 0.0 ! ! A55 A(14,21,18) 42.4257 -DE/DX = 0.0 ! ! A56 A(14,21,20) 131.0305 -DE/DX = 0.0 ! ! A57 A(18,21,20) 92.957 -DE/DX = 0.0 ! ! A58 A(9,24,25) 110.3581 -DE/DX = 0.0 ! ! A59 A(9,24,26) 110.7868 -DE/DX = 0.0 ! ! A60 A(9,24,27) 104.9252 -DE/DX = 0.0 ! ! A61 A(25,24,26) 111.0345 -DE/DX = 0.0 ! ! A62 A(25,24,27) 109.7018 -DE/DX = 0.0 ! ! A63 A(26,24,27) 109.8604 -DE/DX = 0.0 ! ! A64 A(11,26,24) 116.4847 -DE/DX = 0.0 ! ! A65 A(15,26,16) 42.4275 -DE/DX = 0.0 ! ! A66 A(15,26,24) 131.0316 -DE/DX = 0.0 ! ! A67 A(16,26,24) 92.9603 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0029 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 170.5347 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -170.5415 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.004 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 159.5901 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 7.2072 -DE/DX = 0.0 ! ! D7 D(2,1,5,18) -109.4925 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -29.9719 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) 177.6452 -DE/DX = 0.0 ! ! D10 D(3,1,5,18) 60.9456 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 29.9734 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -177.6499 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) -60.9437 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -159.5897 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) -7.213 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) 109.4932 -DE/DX = 0.0 ! ! D17 D(1,5,10,20) -9.249 -DE/DX = 0.0 ! ! D18 D(6,5,10,20) -164.0836 -DE/DX = 0.0 ! ! D19 D(18,5,10,20) 103.8816 -DE/DX = 0.0 ! ! D20 D(1,5,18,12) 59.4591 -DE/DX = 0.0 ! ! D21 D(1,5,18,16) -52.2067 -DE/DX = 0.0 ! ! D22 D(1,5,18,19) 178.9694 -DE/DX = 0.0 ! ! D23 D(1,5,18,21) 85.1168 -DE/DX = 0.0 ! ! D24 D(6,5,18,12) 179.3747 -DE/DX = 0.0 ! ! D25 D(6,5,18,16) 67.7089 -DE/DX = 0.0 ! ! D26 D(6,5,18,19) -61.115 -DE/DX = 0.0 ! ! D27 D(6,5,18,21) -154.9676 -DE/DX = 0.0 ! ! D28 D(10,5,18,12) -71.4309 -DE/DX = 0.0 ! ! D29 D(10,5,18,16) 176.9033 -DE/DX = 0.0 ! ! D30 D(10,5,18,19) 48.0794 -DE/DX = 0.0 ! ! D31 D(10,5,18,21) -45.7732 -DE/DX = 0.0 ! ! D32 D(3,7,9,24) 9.2631 -DE/DX = 0.0 ! ! D33 D(8,7,9,24) 164.0923 -DE/DX = 0.0 ! ! D34 D(16,7,9,24) -103.8722 -DE/DX = 0.0 ! ! D35 D(3,7,16,11) -59.4515 -DE/DX = 0.0 ! ! D36 D(3,7,16,17) -178.9623 -DE/DX = 0.0 ! ! D37 D(3,7,16,18) 52.2149 -DE/DX = 0.0 ! ! D38 D(3,7,16,26) -85.1119 -DE/DX = 0.0 ! ! D39 D(8,7,16,11) -179.3671 -DE/DX = 0.0 ! ! D40 D(8,7,16,17) 61.1221 -DE/DX = 0.0 ! ! D41 D(8,7,16,18) -67.7007 -DE/DX = 0.0 ! ! D42 D(8,7,16,26) 154.9725 -DE/DX = 0.0 ! ! D43 D(9,7,16,11) 71.4399 -DE/DX = 0.0 ! ! D44 D(9,7,16,17) -48.0709 -DE/DX = 0.0 ! ! D45 D(9,7,16,18) -176.8937 -DE/DX = 0.0 ! ! D46 D(9,7,16,26) 45.7795 -DE/DX = 0.0 ! ! D47 D(7,9,24,25) -63.7672 -DE/DX = 0.0 ! ! D48 D(7,9,24,26) 59.6243 -DE/DX = 0.0 ! ! D49 D(7,9,24,27) 178.1304 -DE/DX = 0.0 ! ! D50 D(5,10,20,21) -59.6512 -DE/DX = 0.0 ! ! D51 D(5,10,20,22) 63.7403 -DE/DX = 0.0 ! ! D52 D(5,10,20,23) -178.1578 -DE/DX = 0.0 ! ! D53 D(15,11,13,12) -171.0043 -DE/DX = 0.0 ! ! D54 D(16,11,13,12) 9.6384 -DE/DX = 0.0 ! ! D55 D(26,11,13,12) 129.8832 -DE/DX = 0.0 ! ! D56 D(13,11,16,7) 107.3219 -DE/DX = 0.0 ! ! D57 D(13,11,16,17) -159.3514 -DE/DX = 0.0 ! ! D58 D(13,11,16,18) -5.7294 -DE/DX = 0.0 ! ! D59 D(15,11,16,7) -71.9426 -DE/DX = 0.0 ! ! D60 D(15,11,16,17) 21.3841 -DE/DX = 0.0 ! ! D61 D(15,11,16,18) 175.0061 -DE/DX = 0.0 ! ! D62 D(13,11,26,24) -120.1295 -DE/DX = 0.0 ! ! D63 D(14,12,13,11) 171.0041 -DE/DX = 0.0 ! ! D64 D(18,12,13,11) -9.639 -DE/DX = 0.0 ! ! D65 D(21,12,13,11) -129.8902 -DE/DX = 0.0 ! ! D66 D(13,12,18,5) -107.32 -DE/DX = 0.0 ! ! D67 D(13,12,18,16) 5.7314 -DE/DX = 0.0 ! ! D68 D(13,12,18,19) 159.3564 -DE/DX = 0.0 ! ! D69 D(14,12,18,5) 71.9439 -DE/DX = 0.0 ! ! D70 D(14,12,18,16) -175.0047 -DE/DX = 0.0 ! ! D71 D(14,12,18,19) -21.3797 -DE/DX = 0.0 ! ! D72 D(13,12,21,20) 120.1183 -DE/DX = 0.0 ! ! D73 D(7,16,18,5) -0.0052 -DE/DX = 0.0 ! ! D74 D(7,16,18,12) -104.3806 -DE/DX = 0.0 ! ! D75 D(7,16,18,19) 104.3996 -DE/DX = 0.0 ! ! D76 D(7,16,18,21) -51.6428 -DE/DX = 0.0 ! ! D77 D(11,16,18,5) 104.3741 -DE/DX = 0.0 ! ! D78 D(11,16,18,12) -0.0012 -DE/DX = 0.0 ! ! D79 D(11,16,18,19) -151.221 -DE/DX = 0.0 ! ! D80 D(11,16,18,21) 52.7365 -DE/DX = 0.0 ! ! D81 D(17,16,18,5) -104.4091 -DE/DX = 0.0 ! ! D82 D(17,16,18,12) 151.2155 -DE/DX = 0.0 ! ! D83 D(17,16,18,19) -0.0042 -DE/DX = 0.0 ! ! D84 D(17,16,18,21) -156.0467 -DE/DX = 0.0 ! ! D85 D(26,16,18,5) 51.6278 -DE/DX = 0.0 ! ! D86 D(26,16,18,12) -52.7476 -DE/DX = 0.0 ! ! D87 D(26,16,18,19) 156.0327 -DE/DX = 0.0 ! ! D88 D(26,16,18,21) -0.0098 -DE/DX = 0.0 ! ! D89 D(7,16,26,15) 171.5089 -DE/DX = 0.0 ! ! D90 D(7,16,26,24) -31.8887 -DE/DX = 0.0 ! ! D91 D(17,16,26,15) -101.359 -DE/DX = 0.0 ! ! D92 D(17,16,26,24) 55.2434 -DE/DX = 0.0 ! ! D93 D(18,16,26,15) 97.7292 -DE/DX = 0.0 ! ! D94 D(18,16,26,24) -105.6684 -DE/DX = 0.0 ! ! D95 D(5,18,21,14) -171.511 -DE/DX = 0.0 ! ! D96 D(5,18,21,20) 31.8764 -DE/DX = 0.0 ! ! D97 D(16,18,21,14) -97.7251 -DE/DX = 0.0 ! ! D98 D(16,18,21,20) 105.6623 -DE/DX = 0.0 ! ! D99 D(19,18,21,14) 101.3586 -DE/DX = 0.0 ! ! D100 D(19,18,21,20) -55.254 -DE/DX = 0.0 ! ! D101 D(10,20,21,12) 3.6501 -DE/DX = 0.0 ! ! D102 D(10,20,21,14) -17.6 -DE/DX = 0.0 ! ! D103 D(10,20,21,18) 3.1931 -DE/DX = 0.0 ! ! D104 D(22,20,21,12) -119.3517 -DE/DX = 0.0 ! ! D105 D(22,20,21,14) -140.6018 -DE/DX = 0.0 ! ! D106 D(22,20,21,18) -119.8088 -DE/DX = 0.0 ! ! D107 D(23,20,21,12) 119.1188 -DE/DX = 0.0 ! ! D108 D(23,20,21,14) 97.8686 -DE/DX = 0.0 ! ! D109 D(23,20,21,18) 118.6617 -DE/DX = 0.0 ! ! D110 D(9,24,26,11) -3.6311 -DE/DX = 0.0 ! ! D111 D(9,24,26,15) 17.6237 -DE/DX = 0.0 ! ! D112 D(9,24,26,16) -3.1794 -DE/DX = 0.0 ! ! D113 D(25,24,26,11) 119.3698 -DE/DX = 0.0 ! ! D114 D(25,24,26,15) 140.6246 -DE/DX = 0.0 ! ! D115 D(25,24,26,16) 119.8215 -DE/DX = 0.0 ! ! D116 D(27,24,26,11) -119.1005 -DE/DX = 0.0 ! ! D117 D(27,24,26,15) -97.8457 -DE/DX = 0.0 ! ! D118 D(27,24,26,16) -118.6488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694957 -0.692921 0.232453 2 1 0 -1.211731 -1.528839 -0.193065 3 6 0 0.684232 -0.705264 0.230425 4 1 0 1.184708 -1.550306 -0.196547 5 6 0 -1.408252 0.439492 0.587041 6 1 0 -0.998185 1.132707 1.289469 7 6 0 1.418728 0.414216 0.582805 8 1 0 1.023219 1.114679 1.286389 9 8 0 2.780178 0.508363 0.566478 10 8 0 -2.767827 0.558051 0.574647 11 6 0 1.151888 0.947168 -2.112556 12 6 0 -1.140108 0.967811 -2.109050 13 8 0 0.000052 0.404107 -2.675580 14 8 0 -2.229258 0.761870 -2.554739 15 8 0 2.235798 0.721670 -2.561548 16 6 0 0.709541 1.753283 -0.953770 17 1 0 1.350921 2.515451 -0.571713 18 6 0 -0.679753 1.765780 -0.951636 19 1 0 -1.306153 2.539314 -0.567578 20 6 0 -3.614368 -0.463967 -0.012675 21 1 0 -3.382765 -0.599213 -1.054200 22 1 0 -3.514406 -1.394192 0.531502 23 1 0 -4.617750 -0.087502 0.093132 24 6 0 3.606536 -0.528593 -0.023409 25 1 0 3.491815 -1.456821 0.521264 26 1 0 3.369220 -0.659844 -1.064162 27 1 0 4.616783 -0.169994 0.079076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070924 0.000000 3 C 1.379246 2.110046 0.000000 4 H 2.110046 2.396538 1.070925 0.000000 5 C 1.384515 2.126385 2.411665 3.361064 0.000000 6 H 2.131232 3.054069 2.707441 3.764549 1.068694 7 C 2.411672 3.361064 1.384518 2.126382 2.827096 8 H 2.707458 3.764568 2.131236 3.054067 2.618590 9 O 3.692048 4.545595 2.445161 2.714010 4.189046 10 O 2.445162 2.714024 3.692040 4.545596 1.364791 11 C 3.405848 3.924506 2.904960 3.147942 3.754980 12 C 2.904966 3.147918 3.405955 3.924710 2.760421 13 O 3.184834 3.371584 3.184913 3.371757 3.553768 14 O 3.498419 3.443866 4.289293 4.749988 3.263243 15 O 4.289154 4.749732 3.498372 3.443819 4.824141 16 C 3.060010 3.878439 2.728994 3.422407 2.930050 17 H 3.889210 4.802795 3.385396 4.086412 3.642163 18 C 2.729012 3.422418 3.060028 3.878505 2.158072 19 H 3.385404 4.086447 3.889181 4.802817 2.398504 20 C 2.938616 2.634228 4.312224 4.923929 2.458220 21 H 2.981370 2.513792 4.266376 4.743623 2.769708 22 H 2.920703 2.417735 4.265423 4.757742 2.793093 23 H 3.971681 3.709492 5.339615 5.991013 3.289764 24 C 4.312228 4.923918 2.938623 2.634222 5.143727 25 H 4.265679 4.758024 2.920950 2.418002 5.254615 26 H 4.266128 4.743319 2.981138 2.513518 5.172934 27 H 5.339622 5.991001 3.971697 3.709497 6.077051 6 7 8 9 10 6 H 0.000000 7 C 2.618601 0.000000 8 H 2.021487 1.068694 0.000000 9 O 3.897249 1.364799 1.993188 0.000000 10 O 1.993197 4.189033 3.897235 5.548233 0.000000 11 C 4.028773 2.760473 3.405502 3.165612 4.768295 12 C 3.405476 3.755021 4.028717 4.768457 3.165376 13 O 4.153186 3.553845 4.153190 4.272108 4.271865 14 O 4.053517 4.824193 5.045527 5.907682 3.181927 15 O 5.045586 3.263294 4.053570 3.182200 5.907517 16 C 2.886792 2.158034 2.350431 2.854561 3.982051 17 H 3.300649 2.398478 2.349914 2.714159 4.702089 18 C 2.350475 2.929992 2.886659 3.982070 2.854506 19 H 2.349896 3.642032 3.300417 4.702015 2.714143 20 C 3.330069 5.143720 5.068225 6.493925 1.451241 21 H 3.765442 5.173118 5.275270 6.468013 2.090586 22 H 3.645696 5.254406 5.239688 6.575920 2.090572 23 H 4.002672 6.077052 5.889791 7.436965 2.017625 24 C 5.068236 2.458228 3.330081 1.451244 6.493917 25 H 5.239837 2.793252 3.645819 2.090554 6.576144 26 H 5.275135 2.769571 3.765335 2.090613 6.467790 27 H 5.889817 3.289772 4.002711 2.017634 7.436942 11 12 13 14 15 11 C 0.000000 12 C 2.292091 0.000000 13 O 1.392350 1.392366 0.000000 14 O 3.414968 1.194696 2.261066 0.000000 15 O 1.194699 3.414979 2.261064 4.465242 0.000000 16 C 1.479282 2.317938 2.299626 3.490349 2.445125 17 H 2.207561 3.311166 3.272442 4.452541 2.821366 18 C 2.317923 1.479287 2.299624 2.445147 3.490332 19 H 3.311171 2.207562 3.272454 2.821390 4.452547 20 C 5.396110 3.544960 4.572598 3.143771 6.490527 21 H 4.906576 2.932198 3.883166 2.331254 5.965323 22 H 5.852120 4.264841 5.086322 3.978076 6.863576 23 H 6.262933 4.249387 5.406621 3.665727 7.394134 24 C 3.545095 5.396271 4.572818 6.490717 3.143919 25 H 4.265141 5.852529 5.086774 6.864040 3.978332 26 H 2.932265 4.906637 3.883292 5.965404 2.331393 27 H 4.249329 6.262929 5.406656 7.394161 3.665658 16 17 18 19 20 16 C 0.000000 17 H 1.066882 0.000000 18 C 1.389352 2.197722 0.000000 19 H 2.197729 2.657185 1.066881 0.000000 20 C 4.949551 5.817521 3.803339 3.828247 0.000000 21 H 4.721366 5.686977 3.593047 3.794664 1.075503 22 H 5.473058 6.338281 4.496708 4.642933 1.082330 23 H 5.732759 6.545412 4.475938 4.278245 1.076892 24 C 3.803302 3.828138 4.949547 5.817446 7.221201 25 H 4.496836 4.642948 5.473259 6.338389 7.195046 26 H 3.592946 3.794541 4.721281 5.686856 7.065020 27 H 4.475746 4.277966 5.732615 6.545203 8.236910 21 22 23 24 25 21 H 0.000000 22 H 1.778699 0.000000 23 H 1.761649 1.765496 0.000000 24 C 7.065256 7.194790 8.236930 0.000000 25 H 7.104747 7.006509 8.235495 1.082330 0.000000 26 H 6.752265 7.104205 8.090649 1.075505 1.778700 27 H 8.090816 8.235265 9.234912 1.076892 1.765505 26 27 26 H 0.000000 27 H 1.761635 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.689557 1.267411 -0.735596 2 1 0 1.198188 1.147293 -1.670340 3 6 0 -0.689689 1.267404 -0.735572 4 1 0 -1.198350 1.147327 -1.670304 5 6 0 1.413497 1.223377 0.443748 6 1 0 1.010697 1.652380 1.335833 7 6 0 -1.413598 1.223280 0.443791 8 1 0 -1.010790 1.652248 1.335890 9 8 0 -2.774172 1.174161 0.539201 10 8 0 2.774061 1.174187 0.539146 11 6 0 -1.145957 -1.494465 0.040757 12 6 0 1.146135 -1.494370 0.040887 13 8 0 0.000134 -1.841211 -0.669793 14 8 0 2.232737 -1.843575 -0.312169 15 8 0 -2.232505 -1.843746 -0.312402 16 6 0 -0.694695 -0.671902 1.184448 17 1 0 -1.328652 -0.568233 2.036262 18 6 0 0.694657 -0.671830 1.184515 19 1 0 1.328532 -0.568033 2.036372 20 6 0 3.610539 0.964477 -0.628084 21 1 0 3.376201 0.028039 -1.102293 22 1 0 3.503042 1.788631 -1.321376 23 1 0 4.617412 0.939700 -0.246913 24 6 0 -3.610661 0.964332 -0.628004 25 1 0 -3.503467 1.788632 -1.321168 26 1 0 -3.376064 0.028042 -1.102384 27 1 0 -4.617501 0.939154 -0.246774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0334948 0.4934613 0.3871971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52222 -20.49805 -20.49784 -20.46568 -20.46522 Alpha occ. eigenvalues -- -11.35073 -11.34980 -11.28751 -11.28694 -11.23132 Alpha occ. eigenvalues -- -11.23129 -11.21711 -11.21670 -11.20329 -11.20288 Alpha occ. eigenvalues -- -1.50296 -1.43385 -1.41385 -1.41293 -1.38297 Alpha occ. eigenvalues -- -1.15354 -1.10570 -1.02744 -0.98495 -0.94970 Alpha occ. eigenvalues -- -0.93500 -0.86060 -0.83910 -0.78900 -0.77167 Alpha occ. eigenvalues -- -0.73561 -0.70824 -0.69506 -0.69382 -0.68126 Alpha occ. eigenvalues -- -0.66377 -0.65399 -0.64559 -0.62233 -0.61937 Alpha occ. eigenvalues -- -0.61158 -0.59964 -0.58776 -0.56874 -0.56422 Alpha occ. eigenvalues -- -0.55368 -0.55019 -0.51313 -0.50122 -0.48662 Alpha occ. eigenvalues -- -0.46895 -0.46481 -0.44902 -0.43564 -0.36024 Alpha occ. eigenvalues -- -0.30666 Alpha virt. eigenvalues -- 0.07154 0.11266 0.18254 0.23348 0.24266 Alpha virt. eigenvalues -- 0.25480 0.27377 0.28359 0.29979 0.30011 Alpha virt. eigenvalues -- 0.32885 0.33229 0.33718 0.34619 0.35223 Alpha virt. eigenvalues -- 0.36287 0.36303 0.38604 0.39024 0.40579 Alpha virt. eigenvalues -- 0.41943 0.45508 0.47245 0.50082 0.50602 Alpha virt. eigenvalues -- 0.56521 0.58444 0.64643 0.66127 0.68124 Alpha virt. eigenvalues -- 0.71702 0.83521 0.86238 0.88986 0.89602 Alpha virt. eigenvalues -- 0.90417 0.92084 0.94437 0.95477 0.95934 Alpha virt. eigenvalues -- 0.97906 0.97958 1.00007 1.02310 1.02689 Alpha virt. eigenvalues -- 1.05203 1.07031 1.09172 1.11554 1.13292 Alpha virt. eigenvalues -- 1.13840 1.16749 1.17978 1.19838 1.23740 Alpha virt. eigenvalues -- 1.27844 1.28699 1.29265 1.29744 1.31211 Alpha virt. eigenvalues -- 1.31765 1.32861 1.33353 1.35518 1.36458 Alpha virt. eigenvalues -- 1.38608 1.41146 1.43429 1.44315 1.47956 Alpha virt. eigenvalues -- 1.49877 1.53725 1.57550 1.71564 1.72639 Alpha virt. eigenvalues -- 1.77719 1.83216 1.88644 1.90468 1.90790 Alpha virt. eigenvalues -- 1.93207 1.96012 1.96115 1.98559 2.01762 Alpha virt. eigenvalues -- 2.02846 2.04543 2.05902 2.07467 2.12028 Alpha virt. eigenvalues -- 2.14750 2.19482 2.29785 2.45248 2.48198 Alpha virt. eigenvalues -- 2.52429 2.56066 3.01729 3.51964 3.57285 Alpha virt. eigenvalues -- 3.64630 3.74904 3.94820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569141 0.404929 0.301629 -0.033456 0.312039 -0.067025 2 H 0.404929 0.398039 -0.033456 -0.001459 -0.038737 0.000993 3 C 0.301629 -0.033456 5.569135 0.404929 -0.062826 0.004528 4 H -0.033456 -0.001459 0.404929 0.398041 0.001988 0.000047 5 C 0.312039 -0.038737 -0.062826 0.001988 4.980360 0.414509 6 H -0.067025 0.000993 0.004528 0.000047 0.414509 0.423341 7 C -0.062823 0.001988 0.312037 -0.038738 -0.028455 0.000533 8 H 0.004528 0.000047 -0.067024 0.000993 0.000534 0.006681 9 O 0.002714 -0.000005 -0.046678 -0.004365 -0.000049 -0.000037 10 O -0.046678 -0.004364 0.002714 -0.000005 0.268696 -0.031260 11 C 0.003472 0.000039 -0.020172 -0.000022 0.001690 0.000015 12 C -0.020172 -0.000022 0.003473 0.000039 -0.015364 0.000932 13 O 0.001901 -0.000062 0.001899 -0.000062 -0.000678 -0.000018 14 O -0.001371 -0.000010 0.000083 0.000000 -0.000664 0.000022 15 O 0.000083 0.000000 -0.001371 -0.000010 0.000001 0.000000 16 C -0.034599 -0.000074 -0.016309 0.000722 -0.030799 -0.003758 17 H -0.000125 0.000000 0.001165 0.000003 0.000686 -0.000029 18 C -0.016306 0.000722 -0.034595 -0.000074 0.062944 -0.025300 19 H 0.001165 0.000003 -0.000125 0.000000 -0.011766 -0.002801 20 C -0.005925 0.001117 0.000131 -0.000002 -0.067935 0.002685 21 H 0.001097 0.000341 -0.000100 -0.000001 -0.001956 -0.000128 22 H 0.002170 0.000966 -0.000088 0.000001 -0.002734 -0.000049 23 H -0.000031 -0.000011 0.000004 0.000000 0.002457 -0.000005 24 C 0.000131 -0.000002 -0.005925 0.001117 -0.000006 0.000003 25 H -0.000088 0.000001 0.002170 0.000966 0.000001 0.000000 26 H -0.000100 -0.000001 0.001097 0.000341 0.000001 0.000000 27 H 0.000004 0.000000 -0.000031 -0.000011 0.000000 0.000000 7 8 9 10 11 12 1 C -0.062823 0.004528 0.002714 -0.046678 0.003472 -0.020172 2 H 0.001988 0.000047 -0.000005 -0.004364 0.000039 -0.000022 3 C 0.312037 -0.067024 -0.046678 0.002714 -0.020172 0.003473 4 H -0.038738 0.000993 -0.004365 -0.000005 -0.000022 0.000039 5 C -0.028455 0.000534 -0.000049 0.268696 0.001690 -0.015364 6 H 0.000533 0.006681 -0.000037 -0.031260 0.000015 0.000932 7 C 4.980364 0.414510 0.268699 -0.000049 -0.015360 0.001690 8 H 0.414510 0.423345 -0.031259 -0.000037 0.000933 0.000015 9 O 0.268699 -0.031259 8.386147 0.000000 0.000880 -0.000008 10 O -0.000049 -0.000037 0.000000 8.386159 -0.000008 0.000881 11 C -0.015360 0.000933 0.000880 -0.000008 4.396757 -0.082679 12 C 0.001690 0.000015 -0.000008 0.000881 -0.082679 4.396766 13 O -0.000677 -0.000018 0.000001 0.000001 0.190434 0.190428 14 O 0.000001 0.000000 0.000000 0.000156 -0.001260 0.560034 15 O -0.000664 0.000022 0.000156 0.000000 0.560033 -0.001260 16 C 0.062947 -0.025304 -0.014372 0.000653 0.133424 -0.067676 17 H -0.011768 -0.002802 0.001719 -0.000001 -0.023597 0.002000 18 C -0.030805 -0.003759 0.000653 -0.014374 -0.067679 0.133432 19 H 0.000686 -0.000029 -0.000001 0.001719 0.002001 -0.023597 20 C -0.000006 0.000003 0.000000 0.203742 0.000000 -0.000342 21 H 0.000001 0.000000 0.000000 -0.029081 0.000002 0.000241 22 H 0.000001 0.000000 0.000000 -0.032847 0.000000 0.000064 23 H 0.000000 0.000000 0.000000 -0.023664 0.000000 0.000010 24 C -0.067934 0.002685 0.203745 0.000000 -0.000341 0.000000 25 H -0.002731 -0.000049 -0.032849 0.000000 0.000064 0.000000 26 H -0.001959 -0.000128 -0.029078 0.000000 0.000242 0.000002 27 H 0.002457 -0.000005 -0.023663 0.000000 0.000010 0.000000 13 14 15 16 17 18 1 C 0.001901 -0.001371 0.000083 -0.034599 -0.000125 -0.016306 2 H -0.000062 -0.000010 0.000000 -0.000074 0.000000 0.000722 3 C 0.001899 0.000083 -0.001371 -0.016309 0.001165 -0.034595 4 H -0.000062 0.000000 -0.000010 0.000722 0.000003 -0.000074 5 C -0.000678 -0.000664 0.000001 -0.030799 0.000686 0.062944 6 H -0.000018 0.000022 0.000000 -0.003758 -0.000029 -0.025300 7 C -0.000677 0.000001 -0.000664 0.062947 -0.011768 -0.030805 8 H -0.000018 0.000000 0.000022 -0.025304 -0.002802 -0.003759 9 O 0.000001 0.000000 0.000156 -0.014372 0.001719 0.000653 10 O 0.000001 0.000156 0.000000 0.000653 -0.000001 -0.014374 11 C 0.190434 -0.001260 0.560033 0.133424 -0.023597 -0.067679 12 C 0.190428 0.560034 -0.001260 -0.067676 0.002000 0.133432 13 O 8.631061 -0.046376 -0.046376 -0.106305 0.001417 -0.106300 14 O -0.046376 8.158369 -0.000001 0.003377 -0.000002 -0.081316 15 O -0.046376 -0.000001 8.158378 -0.081320 -0.000687 0.003377 16 C -0.106305 0.003377 -0.081320 6.108632 0.384511 0.124617 17 H 0.001417 -0.000002 -0.000687 0.384511 0.364981 -0.021575 18 C -0.106300 -0.081316 0.003377 0.124617 -0.021575 6.108610 19 H 0.001417 -0.000687 -0.000002 -0.021574 -0.000201 0.384511 20 C 0.000004 -0.004025 0.000000 0.000000 0.000000 -0.000293 21 H -0.000038 0.014334 0.000000 -0.000043 0.000000 0.000564 22 H 0.000000 0.000105 0.000000 0.000005 0.000000 -0.000133 23 H 0.000000 0.000015 0.000000 0.000000 0.000000 -0.000006 24 C 0.000004 0.000000 -0.004023 -0.000293 -0.000101 0.000000 25 H 0.000000 0.000000 0.000105 -0.000133 0.000008 0.000005 26 H -0.000038 0.000000 0.014330 0.000564 0.000041 -0.000043 27 H 0.000000 0.000000 0.000015 -0.000006 -0.000009 0.000000 19 20 21 22 23 24 1 C 0.001165 -0.005925 0.001097 0.002170 -0.000031 0.000131 2 H 0.000003 0.001117 0.000341 0.000966 -0.000011 -0.000002 3 C -0.000125 0.000131 -0.000100 -0.000088 0.000004 -0.005925 4 H 0.000000 -0.000002 -0.000001 0.000001 0.000000 0.001117 5 C -0.011766 -0.067935 -0.001956 -0.002734 0.002457 -0.000006 6 H -0.002801 0.002685 -0.000128 -0.000049 -0.000005 0.000003 7 C 0.000686 -0.000006 0.000001 0.000001 0.000000 -0.067934 8 H -0.000029 0.000003 0.000000 0.000000 0.000000 0.002685 9 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.203745 10 O 0.001719 0.203742 -0.029081 -0.032847 -0.023664 0.000000 11 C 0.002001 0.000000 0.000002 0.000000 0.000000 -0.000341 12 C -0.023597 -0.000342 0.000241 0.000064 0.000010 0.000000 13 O 0.001417 0.000004 -0.000038 0.000000 0.000000 0.000004 14 O -0.000687 -0.004025 0.014334 0.000105 0.000015 0.000000 15 O -0.000002 0.000000 0.000000 0.000000 0.000000 -0.004023 16 C -0.021574 0.000000 -0.000043 0.000005 0.000000 -0.000293 17 H -0.000201 0.000000 0.000000 0.000000 0.000000 -0.000101 18 C 0.384511 -0.000293 0.000564 -0.000133 -0.000006 0.000000 19 H 0.364983 -0.000101 0.000041 0.000008 -0.000009 0.000000 20 C -0.000101 5.102910 0.345002 0.344388 0.378595 0.000000 21 H 0.000041 0.345002 0.477838 -0.034048 -0.024383 0.000000 22 H 0.000008 0.344388 -0.034048 0.557088 -0.029279 0.000000 23 H -0.000009 0.378595 -0.024383 -0.029279 0.455601 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 5.102897 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.344392 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.345000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.378597 25 26 27 1 C -0.000088 -0.000100 0.000004 2 H 0.000001 -0.000001 0.000000 3 C 0.002170 0.001097 -0.000031 4 H 0.000966 0.000341 -0.000011 5 C 0.000001 0.000001 0.000000 6 H 0.000000 0.000000 0.000000 7 C -0.002731 -0.001959 0.002457 8 H -0.000049 -0.000128 -0.000005 9 O -0.032849 -0.029078 -0.023663 10 O 0.000000 0.000000 0.000000 11 C 0.000064 0.000242 0.000010 12 C 0.000000 0.000002 0.000000 13 O 0.000000 -0.000038 0.000000 14 O 0.000000 0.000000 0.000000 15 O 0.000105 0.014330 0.000015 16 C -0.000133 0.000564 -0.000006 17 H 0.000008 0.000041 -0.000009 18 C 0.000005 -0.000043 0.000000 19 H 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 C 0.344392 0.345000 0.378597 25 H 0.557079 -0.034048 -0.029281 26 H -0.034048 0.477858 -0.024383 27 H -0.029281 -0.024383 0.455598 Mulliken atomic charges: 1 1 C -0.316305 2 H 0.269019 3 C -0.316296 4 H 0.269017 5 C 0.216061 6 H 0.276122 7 C 0.216054 8 H 0.276119 9 O -0.682351 10 O -0.682355 11 C 0.921122 12 C 0.921112 13 O -0.711622 14 O -0.600785 15 O -0.600787 16 C -0.416887 17 H 0.304365 18 C -0.416878 19 H 0.304360 20 C -0.299949 21 H 0.250319 22 H 0.194383 23 H 0.240706 24 C -0.299945 25 H 0.194390 26 H 0.250302 27 H 0.240709 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047286 3 C -0.047278 5 C 0.492183 7 C 0.492173 9 O -0.682351 10 O -0.682355 11 C 0.921122 12 C 0.921112 13 O -0.711622 14 O -0.600785 15 O -0.600787 16 C -0.112523 18 C -0.112519 20 C 0.385460 24 C 0.385456 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2964.5158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 4.6413 Z= 0.4666 Tot= 4.6647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.8336 YY= -99.2647 ZZ= -82.5602 XY= 0.0014 XZ= -0.0006 YZ= -7.7338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3859 YY= -9.0452 ZZ= 7.6593 XY= 0.0014 XZ= -0.0006 YZ= -7.7338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0060 YYY= 1.9285 ZZZ= 1.8928 XYY= 0.0039 XXY= 31.9841 XXZ= -32.9724 XZZ= 0.0013 YZZ= 4.3230 YYZ= 10.6356 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2114.0271 YYYY= -1044.5222 ZZZZ= -338.3391 XXXY= 0.0303 XXXZ= -0.0020 YYYX= -0.0025 YYYZ= 0.1466 ZZZX= 0.0006 ZZZY= 11.2228 XXYY= -631.2721 XXZZ= -442.3404 YYZZ= -228.0420 XXYZ= -55.8889 YYXZ= -0.0025 ZZXY= 0.0003 N-N= 1.071862094434D+03 E-N=-3.916071676071D+03 KE= 7.537479118172D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C10H12O5|JL5810|12-Mar-2013|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g||Cyclohexene OAc maleic anhydride TS HF 3-21G optimisation frequency||0,1|C,-0.6949573634,-0.6929214778,0.2 324529784|H,-1.2117307396,-1.5288393329,-0.193064969|C,0.6842315358,-0 .7052635097,0.2304247675|H,1.1847082404,-1.5503062025,-0.1965474384|C, -1.4082518402,0.4394922737,0.5870406853|H,-0.9981852333,1.1327069915,1 .2894693388|C,1.4187275648,0.4142158976,0.5828047071|H,1.0232187351,1. 114679273,1.2863893274|O,2.7801778379,0.5083628174,0.5664778959|O,-2.7 67826967,0.5580505168,0.5746472022|C,1.1518881079,0.9471677499,-2.1125 558766|C,-1.1401075273,0.9678106697,-2.1090498462|O,0.0000520447,0.404 1072899,-2.6755800946|O,-2.2292575127,0.7618696598,-2.5547390542|O,2.2 357982773,0.7216695032,-2.5615480355|C,0.7095412407,1.7532829187,-0.95 37704267|H,1.3509208679,2.5154512341,-0.5717129747|C,-0.6797525054,1.7 657797042,-0.9516355943|H,-1.3061533216,2.5393142852,-0.5675779351|C,- 3.6143680732,-0.4639673313,-0.0126747559|H,-3.3827650486,-0.5992130755 ,-1.0541998807|H,-3.5144064382,-1.3941919795,0.5315018187|H,-4.6177504 477,-0.0875020065,0.0931319697|C,3.6065355536,-0.5285925048,-0.0234091 919|H,3.4918146994,-1.4568208332,0.5212638528|H,3.3692204539,-0.659843 9339,-1.0641616198|H,4.6167827816,-0.1699938266,0.0790761086||Version= EM64W-G09RevC.01|State=1-A|HF=-755.6307276|RMSD=2.088e-009|RMSF=9.056e -006|Dipole=-0.0012179,-0.4386441,1.7820538|Quadrupole=1.030934,7.9299 273,-8.9608613,0.0618175,-0.0204167,-0.540048|PG=C01 [X(C10H12O5)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 11 minutes 20.0 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:56:41 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_OMe_maleic_anhydride_TS_HF_3_21G_opt_freq.chk ------------------------------------------------------------------- Cyclohexene OAc maleic anhydride TS HF 3-21G optimisation frequency ------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6949573634,-0.6929214778,0.2324529784 H,0,-1.2117307396,-1.5288393329,-0.193064969 C,0,0.6842315358,-0.7052635097,0.2304247675 H,0,1.1847082404,-1.5503062025,-0.1965474384 C,0,-1.4082518402,0.4394922737,0.5870406853 H,0,-0.9981852333,1.1327069915,1.2894693388 C,0,1.4187275648,0.4142158976,0.5828047071 H,0,1.0232187351,1.114679273,1.2863893274 O,0,2.7801778379,0.5083628174,0.5664778959 O,0,-2.767826967,0.5580505168,0.5746472022 C,0,1.1518881079,0.9471677499,-2.1125558766 C,0,-1.1401075273,0.9678106697,-2.1090498462 O,0,0.0000520447,0.4041072899,-2.6755800946 O,0,-2.2292575127,0.7618696598,-2.5547390542 O,0,2.2357982773,0.7216695032,-2.5615480355 C,0,0.7095412407,1.7532829187,-0.9537704267 H,0,1.3509208679,2.5154512341,-0.5717129747 C,0,-0.6797525054,1.7657797042,-0.9516355943 H,0,-1.3061533216,2.5393142852,-0.5675779351 C,0,-3.6143680732,-0.4639673313,-0.0126747559 H,0,-3.3827650486,-0.5992130755,-1.0541998807 H,0,-3.5144064382,-1.3941919795,0.5315018187 H,0,-4.6177504477,-0.0875020065,0.0931319697 C,0,3.6065355536,-0.5285925048,-0.0234091919 H,0,3.4918146994,-1.4568208332,0.5212638528 H,0,3.3692204539,-0.6598439339,-1.0641616198 H,0,4.6167827816,-0.1699938266,0.0790761086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0709 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3792 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3845 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0709 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3845 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0687 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.3648 calculate D2E/DX2 analytically ! ! R8 R(5,18) 2.1581 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0687 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3648 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.158 calculate D2E/DX2 analytically ! ! R12 R(9,24) 1.4512 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.4512 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.3923 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.1947 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.4793 calculate D2E/DX2 analytically ! ! R17 R(11,26) 2.9323 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3924 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1947 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.4793 calculate D2E/DX2 analytically ! ! R21 R(12,21) 2.9322 calculate D2E/DX2 analytically ! ! R22 R(14,21) 2.3313 calculate D2E/DX2 analytically ! ! R23 R(15,26) 2.3314 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.0669 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.3894 calculate D2E/DX2 analytically ! ! R26 R(16,26) 3.5929 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.0669 calculate D2E/DX2 analytically ! ! R28 R(18,21) 3.593 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.0755 calculate D2E/DX2 analytically ! ! R30 R(20,22) 1.0823 calculate D2E/DX2 analytically ! ! R31 R(20,23) 1.0769 calculate D2E/DX2 analytically ! ! R32 R(24,25) 1.0823 calculate D2E/DX2 analytically ! ! R33 R(24,26) 1.0755 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.0769 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3567 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.4447 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.5249 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3567 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.5253 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 119.4442 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.0791 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 125.5879 calculate D2E/DX2 analytically ! ! A9 A(1,5,18) 98.4038 calculate D2E/DX2 analytically ! ! A10 A(6,5,10) 109.3818 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 86.5864 calculate D2E/DX2 analytically ! ! A12 A(10,5,18) 106.0465 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 120.0792 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 125.5869 calculate D2E/DX2 analytically ! ! A15 A(3,7,16) 98.4045 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.3805 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 86.5858 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 106.0513 calculate D2E/DX2 analytically ! ! A19 A(7,9,24) 121.5733 calculate D2E/DX2 analytically ! ! A20 A(5,10,20) 121.5735 calculate D2E/DX2 analytically ! ! A21 A(13,11,15) 121.6654 calculate D2E/DX2 analytically ! ! A22 A(13,11,16) 106.3754 calculate D2E/DX2 analytically ! ! A23 A(13,11,26) 123.8061 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 131.9553 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 121.6644 calculate D2E/DX2 analytically ! ! A26 A(13,12,18) 106.3742 calculate D2E/DX2 analytically ! ! A27 A(13,12,21) 123.8012 calculate D2E/DX2 analytically ! ! A28 A(14,12,18) 131.9574 calculate D2E/DX2 analytically ! ! A29 A(11,13,12) 110.7921 calculate D2E/DX2 analytically ! ! A30 A(7,16,11) 96.9704 calculate D2E/DX2 analytically ! ! A31 A(7,16,17) 89.4694 calculate D2E/DX2 analytically ! ! A32 A(7,16,18) 109.457 calculate D2E/DX2 analytically ! ! A33 A(7,16,26) 50.347 calculate D2E/DX2 analytically ! ! A34 A(11,16,17) 119.3438 calculate D2E/DX2 analytically ! ! A35 A(11,16,18) 107.7654 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 126.4536 calculate D2E/DX2 analytically ! ! A37 A(17,16,26) 92.6244 calculate D2E/DX2 analytically ! ! A38 A(18,16,26) 138.2715 calculate D2E/DX2 analytically ! ! A39 A(5,18,12) 96.9661 calculate D2E/DX2 analytically ! ! A40 A(5,18,16) 109.4584 calculate D2E/DX2 analytically ! ! A41 A(5,18,19) 89.4688 calculate D2E/DX2 analytically ! ! A42 A(5,18,21) 50.3485 calculate D2E/DX2 analytically ! ! A43 A(12,18,16) 107.7662 calculate D2E/DX2 analytically ! ! A44 A(12,18,19) 119.3437 calculate D2E/DX2 analytically ! ! A45 A(16,18,19) 126.4544 calculate D2E/DX2 analytically ! ! A46 A(16,18,21) 138.2704 calculate D2E/DX2 analytically ! ! A47 A(19,18,21) 92.6259 calculate D2E/DX2 analytically ! ! A48 A(10,20,21) 110.785 calculate D2E/DX2 analytically ! ! A49 A(10,20,22) 110.3598 calculate D2E/DX2 analytically ! ! A50 A(10,20,23) 104.9248 calculate D2E/DX2 analytically ! ! A51 A(21,20,22) 111.0346 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 109.8618 calculate D2E/DX2 analytically ! ! A53 A(22,20,23) 109.7009 calculate D2E/DX2 analytically ! ! A54 A(12,21,20) 116.4797 calculate D2E/DX2 analytically ! ! A55 A(14,21,18) 42.4257 calculate D2E/DX2 analytically ! ! A56 A(14,21,20) 131.0305 calculate D2E/DX2 analytically ! ! A57 A(18,21,20) 92.957 calculate D2E/DX2 analytically ! ! A58 A(9,24,25) 110.3581 calculate D2E/DX2 analytically ! ! A59 A(9,24,26) 110.7868 calculate D2E/DX2 analytically ! ! A60 A(9,24,27) 104.9252 calculate D2E/DX2 analytically ! ! A61 A(25,24,26) 111.0345 calculate D2E/DX2 analytically ! ! A62 A(25,24,27) 109.7018 calculate D2E/DX2 analytically ! ! A63 A(26,24,27) 109.8604 calculate D2E/DX2 analytically ! ! A64 A(11,26,24) 116.4847 calculate D2E/DX2 analytically ! ! A65 A(15,26,16) 42.4275 calculate D2E/DX2 analytically ! ! A66 A(15,26,24) 131.0316 calculate D2E/DX2 analytically ! ! A67 A(16,26,24) 92.9603 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0029 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 170.5347 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -170.5415 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.004 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 159.5901 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) 7.2072 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,18) -109.4925 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -29.9719 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,10) 177.6452 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,18) 60.9456 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 29.9734 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -177.6499 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,16) -60.9437 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -159.5897 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) -7.213 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,16) 109.4932 calculate D2E/DX2 analytically ! ! D17 D(1,5,10,20) -9.249 calculate D2E/DX2 analytically ! ! D18 D(6,5,10,20) -164.0836 calculate D2E/DX2 analytically ! ! D19 D(18,5,10,20) 103.8816 calculate D2E/DX2 analytically ! ! D20 D(1,5,18,12) 59.4591 calculate D2E/DX2 analytically ! ! D21 D(1,5,18,16) -52.2067 calculate D2E/DX2 analytically ! ! D22 D(1,5,18,19) 178.9694 calculate D2E/DX2 analytically ! ! D23 D(1,5,18,21) 85.1168 calculate D2E/DX2 analytically ! ! D24 D(6,5,18,12) 179.3747 calculate D2E/DX2 analytically ! ! D25 D(6,5,18,16) 67.7089 calculate D2E/DX2 analytically ! ! D26 D(6,5,18,19) -61.115 calculate D2E/DX2 analytically ! ! D27 D(6,5,18,21) -154.9676 calculate D2E/DX2 analytically ! ! D28 D(10,5,18,12) -71.4309 calculate D2E/DX2 analytically ! ! D29 D(10,5,18,16) 176.9033 calculate D2E/DX2 analytically ! ! D30 D(10,5,18,19) 48.0794 calculate D2E/DX2 analytically ! ! D31 D(10,5,18,21) -45.7732 calculate D2E/DX2 analytically ! ! D32 D(3,7,9,24) 9.2631 calculate D2E/DX2 analytically ! ! D33 D(8,7,9,24) 164.0923 calculate D2E/DX2 analytically ! ! D34 D(16,7,9,24) -103.8722 calculate D2E/DX2 analytically ! ! D35 D(3,7,16,11) -59.4515 calculate D2E/DX2 analytically ! ! D36 D(3,7,16,17) -178.9623 calculate D2E/DX2 analytically ! ! D37 D(3,7,16,18) 52.2149 calculate D2E/DX2 analytically ! ! D38 D(3,7,16,26) -85.1119 calculate D2E/DX2 analytically ! ! D39 D(8,7,16,11) -179.3671 calculate D2E/DX2 analytically ! ! D40 D(8,7,16,17) 61.1221 calculate D2E/DX2 analytically ! ! D41 D(8,7,16,18) -67.7007 calculate D2E/DX2 analytically ! ! D42 D(8,7,16,26) 154.9725 calculate D2E/DX2 analytically ! ! D43 D(9,7,16,11) 71.4399 calculate D2E/DX2 analytically ! ! D44 D(9,7,16,17) -48.0709 calculate D2E/DX2 analytically ! ! D45 D(9,7,16,18) -176.8937 calculate D2E/DX2 analytically ! ! D46 D(9,7,16,26) 45.7795 calculate D2E/DX2 analytically ! ! D47 D(7,9,24,25) -63.7672 calculate D2E/DX2 analytically ! ! D48 D(7,9,24,26) 59.6243 calculate D2E/DX2 analytically ! ! D49 D(7,9,24,27) 178.1304 calculate D2E/DX2 analytically ! ! D50 D(5,10,20,21) -59.6512 calculate D2E/DX2 analytically ! ! D51 D(5,10,20,22) 63.7403 calculate D2E/DX2 analytically ! ! D52 D(5,10,20,23) -178.1578 calculate D2E/DX2 analytically ! ! D53 D(15,11,13,12) -171.0043 calculate D2E/DX2 analytically ! ! D54 D(16,11,13,12) 9.6384 calculate D2E/DX2 analytically ! ! D55 D(26,11,13,12) 129.8832 calculate D2E/DX2 analytically ! ! D56 D(13,11,16,7) 107.3219 calculate D2E/DX2 analytically ! ! D57 D(13,11,16,17) -159.3514 calculate D2E/DX2 analytically ! ! D58 D(13,11,16,18) -5.7294 calculate D2E/DX2 analytically ! ! D59 D(15,11,16,7) -71.9426 calculate D2E/DX2 analytically ! ! D60 D(15,11,16,17) 21.3841 calculate D2E/DX2 analytically ! ! D61 D(15,11,16,18) 175.0061 calculate D2E/DX2 analytically ! ! D62 D(13,11,26,24) -120.1295 calculate D2E/DX2 analytically ! ! D63 D(14,12,13,11) 171.0041 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,11) -9.639 calculate D2E/DX2 analytically ! ! D65 D(21,12,13,11) -129.8902 calculate D2E/DX2 analytically ! ! D66 D(13,12,18,5) -107.32 calculate D2E/DX2 analytically ! ! D67 D(13,12,18,16) 5.7314 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,19) 159.3564 calculate D2E/DX2 analytically ! ! D69 D(14,12,18,5) 71.9439 calculate D2E/DX2 analytically ! ! D70 D(14,12,18,16) -175.0047 calculate D2E/DX2 analytically ! ! D71 D(14,12,18,19) -21.3797 calculate D2E/DX2 analytically ! ! D72 D(13,12,21,20) 120.1183 calculate D2E/DX2 analytically ! ! D73 D(7,16,18,5) -0.0052 calculate D2E/DX2 analytically ! ! D74 D(7,16,18,12) -104.3806 calculate D2E/DX2 analytically ! ! D75 D(7,16,18,19) 104.3996 calculate D2E/DX2 analytically ! ! D76 D(7,16,18,21) -51.6428 calculate D2E/DX2 analytically ! ! D77 D(11,16,18,5) 104.3741 calculate D2E/DX2 analytically ! ! D78 D(11,16,18,12) -0.0012 calculate D2E/DX2 analytically ! ! D79 D(11,16,18,19) -151.221 calculate D2E/DX2 analytically ! ! D80 D(11,16,18,21) 52.7365 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,5) -104.4091 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,12) 151.2155 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,19) -0.0042 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,21) -156.0467 calculate D2E/DX2 analytically ! ! D85 D(26,16,18,5) 51.6278 calculate D2E/DX2 analytically ! ! D86 D(26,16,18,12) -52.7476 calculate D2E/DX2 analytically ! ! D87 D(26,16,18,19) 156.0327 calculate D2E/DX2 analytically ! ! D88 D(26,16,18,21) -0.0098 calculate D2E/DX2 analytically ! ! D89 D(7,16,26,15) 171.5089 calculate D2E/DX2 analytically ! ! D90 D(7,16,26,24) -31.8887 calculate D2E/DX2 analytically ! ! D91 D(17,16,26,15) -101.359 calculate D2E/DX2 analytically ! ! D92 D(17,16,26,24) 55.2434 calculate D2E/DX2 analytically ! ! D93 D(18,16,26,15) 97.7292 calculate D2E/DX2 analytically ! ! D94 D(18,16,26,24) -105.6684 calculate D2E/DX2 analytically ! ! D95 D(5,18,21,14) -171.511 calculate D2E/DX2 analytically ! ! D96 D(5,18,21,20) 31.8764 calculate D2E/DX2 analytically ! ! D97 D(16,18,21,14) -97.7251 calculate D2E/DX2 analytically ! ! D98 D(16,18,21,20) 105.6623 calculate D2E/DX2 analytically ! ! D99 D(19,18,21,14) 101.3586 calculate D2E/DX2 analytically ! ! D100 D(19,18,21,20) -55.254 calculate D2E/DX2 analytically ! ! D101 D(10,20,21,12) 3.6501 calculate D2E/DX2 analytically ! ! D102 D(10,20,21,14) -17.6 calculate D2E/DX2 analytically ! ! D103 D(10,20,21,18) 3.1931 calculate D2E/DX2 analytically ! ! D104 D(22,20,21,12) -119.3517 calculate D2E/DX2 analytically ! ! D105 D(22,20,21,14) -140.6018 calculate D2E/DX2 analytically ! ! D106 D(22,20,21,18) -119.8088 calculate D2E/DX2 analytically ! ! D107 D(23,20,21,12) 119.1188 calculate D2E/DX2 analytically ! ! D108 D(23,20,21,14) 97.8686 calculate D2E/DX2 analytically ! ! D109 D(23,20,21,18) 118.6617 calculate D2E/DX2 analytically ! ! D110 D(9,24,26,11) -3.6311 calculate D2E/DX2 analytically ! ! D111 D(9,24,26,15) 17.6237 calculate D2E/DX2 analytically ! ! D112 D(9,24,26,16) -3.1794 calculate D2E/DX2 analytically ! ! D113 D(25,24,26,11) 119.3698 calculate D2E/DX2 analytically ! ! D114 D(25,24,26,15) 140.6246 calculate D2E/DX2 analytically ! ! D115 D(25,24,26,16) 119.8215 calculate D2E/DX2 analytically ! ! D116 D(27,24,26,11) -119.1005 calculate D2E/DX2 analytically ! ! D117 D(27,24,26,15) -97.8457 calculate D2E/DX2 analytically ! ! D118 D(27,24,26,16) -118.6488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694957 -0.692921 0.232453 2 1 0 -1.211731 -1.528839 -0.193065 3 6 0 0.684232 -0.705264 0.230425 4 1 0 1.184708 -1.550306 -0.196547 5 6 0 -1.408252 0.439492 0.587041 6 1 0 -0.998185 1.132707 1.289469 7 6 0 1.418728 0.414216 0.582805 8 1 0 1.023219 1.114679 1.286389 9 8 0 2.780178 0.508363 0.566478 10 8 0 -2.767827 0.558051 0.574647 11 6 0 1.151888 0.947168 -2.112556 12 6 0 -1.140108 0.967811 -2.109050 13 8 0 0.000052 0.404107 -2.675580 14 8 0 -2.229258 0.761870 -2.554739 15 8 0 2.235798 0.721670 -2.561548 16 6 0 0.709541 1.753283 -0.953770 17 1 0 1.350921 2.515451 -0.571713 18 6 0 -0.679753 1.765780 -0.951636 19 1 0 -1.306153 2.539314 -0.567578 20 6 0 -3.614368 -0.463967 -0.012675 21 1 0 -3.382765 -0.599213 -1.054200 22 1 0 -3.514406 -1.394192 0.531502 23 1 0 -4.617750 -0.087502 0.093132 24 6 0 3.606536 -0.528593 -0.023409 25 1 0 3.491815 -1.456821 0.521264 26 1 0 3.369220 -0.659844 -1.064162 27 1 0 4.616783 -0.169994 0.079076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070924 0.000000 3 C 1.379246 2.110046 0.000000 4 H 2.110046 2.396538 1.070925 0.000000 5 C 1.384515 2.126385 2.411665 3.361064 0.000000 6 H 2.131232 3.054069 2.707441 3.764549 1.068694 7 C 2.411672 3.361064 1.384518 2.126382 2.827096 8 H 2.707458 3.764568 2.131236 3.054067 2.618590 9 O 3.692048 4.545595 2.445161 2.714010 4.189046 10 O 2.445162 2.714024 3.692040 4.545596 1.364791 11 C 3.405848 3.924506 2.904960 3.147942 3.754980 12 C 2.904966 3.147918 3.405955 3.924710 2.760421 13 O 3.184834 3.371584 3.184913 3.371757 3.553768 14 O 3.498419 3.443866 4.289293 4.749988 3.263243 15 O 4.289154 4.749732 3.498372 3.443819 4.824141 16 C 3.060010 3.878439 2.728994 3.422407 2.930050 17 H 3.889210 4.802795 3.385396 4.086412 3.642163 18 C 2.729012 3.422418 3.060028 3.878505 2.158072 19 H 3.385404 4.086447 3.889181 4.802817 2.398504 20 C 2.938616 2.634228 4.312224 4.923929 2.458220 21 H 2.981370 2.513792 4.266376 4.743623 2.769708 22 H 2.920703 2.417735 4.265423 4.757742 2.793093 23 H 3.971681 3.709492 5.339615 5.991013 3.289764 24 C 4.312228 4.923918 2.938623 2.634222 5.143727 25 H 4.265679 4.758024 2.920950 2.418002 5.254615 26 H 4.266128 4.743319 2.981138 2.513518 5.172934 27 H 5.339622 5.991001 3.971697 3.709497 6.077051 6 7 8 9 10 6 H 0.000000 7 C 2.618601 0.000000 8 H 2.021487 1.068694 0.000000 9 O 3.897249 1.364799 1.993188 0.000000 10 O 1.993197 4.189033 3.897235 5.548233 0.000000 11 C 4.028773 2.760473 3.405502 3.165612 4.768295 12 C 3.405476 3.755021 4.028717 4.768457 3.165376 13 O 4.153186 3.553845 4.153190 4.272108 4.271865 14 O 4.053517 4.824193 5.045527 5.907682 3.181927 15 O 5.045586 3.263294 4.053570 3.182200 5.907517 16 C 2.886792 2.158034 2.350431 2.854561 3.982051 17 H 3.300649 2.398478 2.349914 2.714159 4.702089 18 C 2.350475 2.929992 2.886659 3.982070 2.854506 19 H 2.349896 3.642032 3.300417 4.702015 2.714143 20 C 3.330069 5.143720 5.068225 6.493925 1.451241 21 H 3.765442 5.173118 5.275270 6.468013 2.090586 22 H 3.645696 5.254406 5.239688 6.575920 2.090572 23 H 4.002672 6.077052 5.889791 7.436965 2.017625 24 C 5.068236 2.458228 3.330081 1.451244 6.493917 25 H 5.239837 2.793252 3.645819 2.090554 6.576144 26 H 5.275135 2.769571 3.765335 2.090613 6.467790 27 H 5.889817 3.289772 4.002711 2.017634 7.436942 11 12 13 14 15 11 C 0.000000 12 C 2.292091 0.000000 13 O 1.392350 1.392366 0.000000 14 O 3.414968 1.194696 2.261066 0.000000 15 O 1.194699 3.414979 2.261064 4.465242 0.000000 16 C 1.479282 2.317938 2.299626 3.490349 2.445125 17 H 2.207561 3.311166 3.272442 4.452541 2.821366 18 C 2.317923 1.479287 2.299624 2.445147 3.490332 19 H 3.311171 2.207562 3.272454 2.821390 4.452547 20 C 5.396110 3.544960 4.572598 3.143771 6.490527 21 H 4.906576 2.932198 3.883166 2.331254 5.965323 22 H 5.852120 4.264841 5.086322 3.978076 6.863576 23 H 6.262933 4.249387 5.406621 3.665727 7.394134 24 C 3.545095 5.396271 4.572818 6.490717 3.143919 25 H 4.265141 5.852529 5.086774 6.864040 3.978332 26 H 2.932265 4.906637 3.883292 5.965404 2.331393 27 H 4.249329 6.262929 5.406656 7.394161 3.665658 16 17 18 19 20 16 C 0.000000 17 H 1.066882 0.000000 18 C 1.389352 2.197722 0.000000 19 H 2.197729 2.657185 1.066881 0.000000 20 C 4.949551 5.817521 3.803339 3.828247 0.000000 21 H 4.721366 5.686977 3.593047 3.794664 1.075503 22 H 5.473058 6.338281 4.496708 4.642933 1.082330 23 H 5.732759 6.545412 4.475938 4.278245 1.076892 24 C 3.803302 3.828138 4.949547 5.817446 7.221201 25 H 4.496836 4.642948 5.473259 6.338389 7.195046 26 H 3.592946 3.794541 4.721281 5.686856 7.065020 27 H 4.475746 4.277966 5.732615 6.545203 8.236910 21 22 23 24 25 21 H 0.000000 22 H 1.778699 0.000000 23 H 1.761649 1.765496 0.000000 24 C 7.065256 7.194790 8.236930 0.000000 25 H 7.104747 7.006509 8.235495 1.082330 0.000000 26 H 6.752265 7.104205 8.090649 1.075505 1.778700 27 H 8.090816 8.235265 9.234912 1.076892 1.765505 26 27 26 H 0.000000 27 H 1.761635 0.000000 Stoichiometry C10H12O5 Framework group C1[X(C10H12O5)] Deg. of freedom 75 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 0.689557 1.267411 -0.735596 2 1 0 1.198188 1.147293 -1.670340 3 6 0 -0.689689 1.267404 -0.735572 4 1 0 -1.198350 1.147327 -1.670304 5 6 0 1.413497 1.223377 0.443748 6 1 0 1.010697 1.652380 1.335833 7 6 0 -1.413598 1.223280 0.443791 8 1 0 -1.010790 1.652248 1.335890 9 8 0 -2.774172 1.174161 0.539201 10 8 0 2.774061 1.174187 0.539146 11 6 0 -1.145957 -1.494465 0.040757 12 6 0 1.146135 -1.494370 0.040887 13 8 0 0.000134 -1.841211 -0.669793 14 8 0 2.232737 -1.843575 -0.312169 15 8 0 -2.232505 -1.843746 -0.312402 16 6 0 -0.694695 -0.671902 1.184448 17 1 0 -1.328652 -0.568233 2.036262 18 6 0 0.694657 -0.671830 1.184515 19 1 0 1.328532 -0.568033 2.036372 20 6 0 3.610539 0.964477 -0.628084 21 1 0 3.376201 0.028039 -1.102293 22 1 0 3.503042 1.788631 -1.321376 23 1 0 4.617412 0.939700 -0.246913 24 6 0 -3.610661 0.964332 -0.628004 25 1 0 -3.503467 1.788632 -1.321168 26 1 0 -3.376064 0.028042 -1.102384 27 1 0 -4.617501 0.939154 -0.246774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0334948 0.4934613 0.3871971 Standard basis: 3-21G (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 261 primitive gaussians, 159 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1071.8620944337 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_OMe_maleic_anhydride_TS_HF_3_21G_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=83049673. SCF Done: E(RHF) = -755.630727613 A.U. after 1 cycles Convg = 0.5629D-09 -V/T = 2.0025 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 159 NOA= 56 NOB= 56 NVA= 103 NVB= 103 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=81706804. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.92D-13 3.33D-08 XBig12= 5.10D+01 4.17D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.92D-13 3.33D-08 XBig12= 5.51D+00 4.87D-01. 3 vectors produced by pass 2 Test12= 1.92D-13 3.33D-08 XBig12= 5.10D-01 2.59D-01. 3 vectors produced by pass 3 Test12= 1.92D-13 3.33D-08 XBig12= 2.94D-02 6.53D-02. 3 vectors produced by pass 4 Test12= 1.92D-13 3.33D-08 XBig12= 3.72D-03 2.16D-02. 3 vectors produced by pass 5 Test12= 1.92D-13 3.33D-08 XBig12= 2.97D-04 6.02D-03. 3 vectors produced by pass 6 Test12= 1.92D-13 3.33D-08 XBig12= 4.23D-05 2.06D-03. 3 vectors produced by pass 7 Test12= 1.92D-13 3.33D-08 XBig12= 6.95D-06 6.79D-04. 3 vectors produced by pass 8 Test12= 1.92D-13 3.33D-08 XBig12= 4.49D-07 1.51D-04. 3 vectors produced by pass 9 Test12= 1.92D-13 3.33D-08 XBig12= 1.14D-07 1.11D-04. 3 vectors produced by pass 10 Test12= 1.92D-13 3.33D-08 XBig12= 7.36D-09 1.53D-05. 3 vectors produced by pass 11 Test12= 1.92D-13 3.33D-08 XBig12= 2.01D-09 1.07D-05. 2 vectors produced by pass 12 Test12= 1.92D-13 3.33D-08 XBig12= 5.70D-11 1.01D-06. 2 vectors produced by pass 13 Test12= 1.92D-13 3.33D-08 XBig12= 3.92D-12 3.88D-07. 1 vectors produced by pass 14 Test12= 1.92D-13 3.33D-08 XBig12= 4.52D-13 1.07D-07. 1 vectors produced by pass 15 Test12= 1.92D-13 3.33D-08 XBig12= 1.92D-14 4.04D-08. Inverted reduced A of dimension 42 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81707371. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 78 vectors produced by pass 0 Test12= 6.87D-15 1.19D-09 XBig12= 1.30D-01 9.44D-02. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.87D-15 1.19D-09 XBig12= 2.61D-02 2.89D-02. 78 vectors produced by pass 2 Test12= 6.87D-15 1.19D-09 XBig12= 5.63D-04 3.05D-03. 78 vectors produced by pass 3 Test12= 6.87D-15 1.19D-09 XBig12= 5.91D-06 2.61D-04. 78 vectors produced by pass 4 Test12= 6.87D-15 1.19D-09 XBig12= 4.59D-08 2.56D-05. 78 vectors produced by pass 5 Test12= 6.87D-15 1.19D-09 XBig12= 3.03D-10 2.15D-06. 65 vectors produced by pass 6 Test12= 6.87D-15 1.19D-09 XBig12= 1.57D-12 1.36D-07. 15 vectors produced by pass 7 Test12= 6.87D-15 1.19D-09 XBig12= 7.84D-15 7.24D-09. Inverted reduced A of dimension 548 with in-core refinement. Isotropic polarizability for W= 0.000000 107.89 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52222 -20.49805 -20.49784 -20.46568 -20.46522 Alpha occ. eigenvalues -- -11.35073 -11.34980 -11.28751 -11.28694 -11.23132 Alpha occ. eigenvalues -- -11.23129 -11.21711 -11.21670 -11.20329 -11.20288 Alpha occ. eigenvalues -- -1.50296 -1.43385 -1.41385 -1.41293 -1.38297 Alpha occ. eigenvalues -- -1.15354 -1.10570 -1.02744 -0.98495 -0.94970 Alpha occ. eigenvalues -- -0.93500 -0.86060 -0.83910 -0.78900 -0.77167 Alpha occ. eigenvalues -- -0.73561 -0.70824 -0.69506 -0.69382 -0.68126 Alpha occ. eigenvalues -- -0.66377 -0.65399 -0.64559 -0.62233 -0.61937 Alpha occ. eigenvalues -- -0.61158 -0.59964 -0.58776 -0.56874 -0.56422 Alpha occ. eigenvalues -- -0.55368 -0.55019 -0.51313 -0.50122 -0.48662 Alpha occ. eigenvalues -- -0.46895 -0.46481 -0.44902 -0.43564 -0.36024 Alpha occ. eigenvalues -- -0.30666 Alpha virt. eigenvalues -- 0.07154 0.11266 0.18254 0.23348 0.24266 Alpha virt. eigenvalues -- 0.25480 0.27377 0.28359 0.29979 0.30011 Alpha virt. eigenvalues -- 0.32885 0.33229 0.33718 0.34619 0.35223 Alpha virt. eigenvalues -- 0.36287 0.36303 0.38604 0.39024 0.40579 Alpha virt. eigenvalues -- 0.41943 0.45508 0.47245 0.50082 0.50602 Alpha virt. eigenvalues -- 0.56521 0.58444 0.64643 0.66127 0.68124 Alpha virt. eigenvalues -- 0.71702 0.83521 0.86238 0.88986 0.89602 Alpha virt. eigenvalues -- 0.90417 0.92084 0.94437 0.95477 0.95934 Alpha virt. eigenvalues -- 0.97906 0.97958 1.00007 1.02310 1.02689 Alpha virt. eigenvalues -- 1.05203 1.07031 1.09172 1.11554 1.13292 Alpha virt. eigenvalues -- 1.13840 1.16749 1.17978 1.19838 1.23740 Alpha virt. eigenvalues -- 1.27844 1.28699 1.29265 1.29744 1.31211 Alpha virt. eigenvalues -- 1.31765 1.32861 1.33353 1.35518 1.36458 Alpha virt. eigenvalues -- 1.38608 1.41146 1.43429 1.44315 1.47956 Alpha virt. eigenvalues -- 1.49877 1.53725 1.57550 1.71564 1.72639 Alpha virt. eigenvalues -- 1.77719 1.83216 1.88644 1.90468 1.90790 Alpha virt. eigenvalues -- 1.93207 1.96012 1.96115 1.98559 2.01762 Alpha virt. eigenvalues -- 2.02846 2.04543 2.05902 2.07467 2.12028 Alpha virt. eigenvalues -- 2.14750 2.19482 2.29785 2.45248 2.48198 Alpha virt. eigenvalues -- 2.52429 2.56066 3.01729 3.51964 3.57285 Alpha virt. eigenvalues -- 3.64630 3.74904 3.94820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569141 0.404929 0.301629 -0.033456 0.312039 -0.067025 2 H 0.404929 0.398039 -0.033456 -0.001459 -0.038737 0.000993 3 C 0.301629 -0.033456 5.569135 0.404929 -0.062826 0.004528 4 H -0.033456 -0.001459 0.404929 0.398041 0.001988 0.000047 5 C 0.312039 -0.038737 -0.062826 0.001988 4.980360 0.414509 6 H -0.067025 0.000993 0.004528 0.000047 0.414509 0.423341 7 C -0.062823 0.001988 0.312037 -0.038738 -0.028455 0.000533 8 H 0.004528 0.000047 -0.067024 0.000993 0.000534 0.006681 9 O 0.002714 -0.000005 -0.046678 -0.004365 -0.000049 -0.000037 10 O -0.046678 -0.004364 0.002714 -0.000005 0.268696 -0.031260 11 C 0.003472 0.000039 -0.020172 -0.000022 0.001690 0.000015 12 C -0.020172 -0.000022 0.003473 0.000039 -0.015364 0.000932 13 O 0.001901 -0.000062 0.001899 -0.000062 -0.000678 -0.000018 14 O -0.001371 -0.000010 0.000083 0.000000 -0.000664 0.000022 15 O 0.000083 0.000000 -0.001371 -0.000010 0.000001 0.000000 16 C -0.034599 -0.000074 -0.016309 0.000722 -0.030799 -0.003758 17 H -0.000125 0.000000 0.001165 0.000003 0.000686 -0.000029 18 C -0.016306 0.000722 -0.034595 -0.000074 0.062944 -0.025300 19 H 0.001165 0.000003 -0.000125 0.000000 -0.011766 -0.002801 20 C -0.005925 0.001117 0.000131 -0.000002 -0.067935 0.002685 21 H 0.001097 0.000341 -0.000100 -0.000001 -0.001956 -0.000128 22 H 0.002170 0.000966 -0.000088 0.000001 -0.002734 -0.000049 23 H -0.000031 -0.000011 0.000004 0.000000 0.002457 -0.000005 24 C 0.000131 -0.000002 -0.005925 0.001117 -0.000006 0.000003 25 H -0.000088 0.000001 0.002170 0.000966 0.000001 0.000000 26 H -0.000100 -0.000001 0.001097 0.000341 0.000001 0.000000 27 H 0.000004 0.000000 -0.000031 -0.000011 0.000000 0.000000 7 8 9 10 11 12 1 C -0.062823 0.004528 0.002714 -0.046678 0.003472 -0.020172 2 H 0.001988 0.000047 -0.000005 -0.004364 0.000039 -0.000022 3 C 0.312037 -0.067024 -0.046678 0.002714 -0.020172 0.003473 4 H -0.038738 0.000993 -0.004365 -0.000005 -0.000022 0.000039 5 C -0.028455 0.000534 -0.000049 0.268696 0.001690 -0.015364 6 H 0.000533 0.006681 -0.000037 -0.031260 0.000015 0.000932 7 C 4.980364 0.414510 0.268699 -0.000049 -0.015360 0.001690 8 H 0.414510 0.423345 -0.031259 -0.000037 0.000933 0.000015 9 O 0.268699 -0.031259 8.386147 0.000000 0.000880 -0.000008 10 O -0.000049 -0.000037 0.000000 8.386159 -0.000008 0.000881 11 C -0.015360 0.000933 0.000880 -0.000008 4.396757 -0.082679 12 C 0.001690 0.000015 -0.000008 0.000881 -0.082679 4.396766 13 O -0.000677 -0.000018 0.000001 0.000001 0.190434 0.190428 14 O 0.000001 0.000000 0.000000 0.000156 -0.001260 0.560034 15 O -0.000664 0.000022 0.000156 0.000000 0.560033 -0.001260 16 C 0.062947 -0.025304 -0.014372 0.000653 0.133424 -0.067676 17 H -0.011768 -0.002802 0.001719 -0.000001 -0.023597 0.002000 18 C -0.030805 -0.003759 0.000653 -0.014374 -0.067679 0.133432 19 H 0.000686 -0.000029 -0.000001 0.001719 0.002001 -0.023597 20 C -0.000006 0.000003 0.000000 0.203742 0.000000 -0.000342 21 H 0.000001 0.000000 0.000000 -0.029081 0.000002 0.000241 22 H 0.000001 0.000000 0.000000 -0.032847 0.000000 0.000064 23 H 0.000000 0.000000 0.000000 -0.023664 0.000000 0.000010 24 C -0.067934 0.002685 0.203745 0.000000 -0.000341 0.000000 25 H -0.002731 -0.000049 -0.032849 0.000000 0.000064 0.000000 26 H -0.001959 -0.000128 -0.029078 0.000000 0.000242 0.000002 27 H 0.002457 -0.000005 -0.023663 0.000000 0.000010 0.000000 13 14 15 16 17 18 1 C 0.001901 -0.001371 0.000083 -0.034599 -0.000125 -0.016306 2 H -0.000062 -0.000010 0.000000 -0.000074 0.000000 0.000722 3 C 0.001899 0.000083 -0.001371 -0.016309 0.001165 -0.034595 4 H -0.000062 0.000000 -0.000010 0.000722 0.000003 -0.000074 5 C -0.000678 -0.000664 0.000001 -0.030799 0.000686 0.062944 6 H -0.000018 0.000022 0.000000 -0.003758 -0.000029 -0.025300 7 C -0.000677 0.000001 -0.000664 0.062947 -0.011768 -0.030805 8 H -0.000018 0.000000 0.000022 -0.025304 -0.002802 -0.003759 9 O 0.000001 0.000000 0.000156 -0.014372 0.001719 0.000653 10 O 0.000001 0.000156 0.000000 0.000653 -0.000001 -0.014374 11 C 0.190434 -0.001260 0.560033 0.133424 -0.023597 -0.067679 12 C 0.190428 0.560034 -0.001260 -0.067676 0.002000 0.133432 13 O 8.631061 -0.046376 -0.046376 -0.106305 0.001417 -0.106300 14 O -0.046376 8.158370 -0.000001 0.003377 -0.000002 -0.081316 15 O -0.046376 -0.000001 8.158378 -0.081320 -0.000687 0.003377 16 C -0.106305 0.003377 -0.081320 6.108632 0.384511 0.124617 17 H 0.001417 -0.000002 -0.000687 0.384511 0.364981 -0.021575 18 C -0.106300 -0.081316 0.003377 0.124617 -0.021575 6.108610 19 H 0.001417 -0.000687 -0.000002 -0.021574 -0.000201 0.384511 20 C 0.000004 -0.004025 0.000000 0.000000 0.000000 -0.000293 21 H -0.000038 0.014334 0.000000 -0.000043 0.000000 0.000564 22 H 0.000000 0.000105 0.000000 0.000005 0.000000 -0.000133 23 H 0.000000 0.000015 0.000000 0.000000 0.000000 -0.000006 24 C 0.000004 0.000000 -0.004023 -0.000293 -0.000101 0.000000 25 H 0.000000 0.000000 0.000105 -0.000133 0.000008 0.000005 26 H -0.000038 0.000000 0.014330 0.000564 0.000041 -0.000043 27 H 0.000000 0.000000 0.000015 -0.000006 -0.000009 0.000000 19 20 21 22 23 24 1 C 0.001165 -0.005925 0.001097 0.002170 -0.000031 0.000131 2 H 0.000003 0.001117 0.000341 0.000966 -0.000011 -0.000002 3 C -0.000125 0.000131 -0.000100 -0.000088 0.000004 -0.005925 4 H 0.000000 -0.000002 -0.000001 0.000001 0.000000 0.001117 5 C -0.011766 -0.067935 -0.001956 -0.002734 0.002457 -0.000006 6 H -0.002801 0.002685 -0.000128 -0.000049 -0.000005 0.000003 7 C 0.000686 -0.000006 0.000001 0.000001 0.000000 -0.067934 8 H -0.000029 0.000003 0.000000 0.000000 0.000000 0.002685 9 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.203745 10 O 0.001719 0.203742 -0.029081 -0.032847 -0.023664 0.000000 11 C 0.002001 0.000000 0.000002 0.000000 0.000000 -0.000341 12 C -0.023597 -0.000342 0.000241 0.000064 0.000010 0.000000 13 O 0.001417 0.000004 -0.000038 0.000000 0.000000 0.000004 14 O -0.000687 -0.004025 0.014334 0.000105 0.000015 0.000000 15 O -0.000002 0.000000 0.000000 0.000000 0.000000 -0.004023 16 C -0.021574 0.000000 -0.000043 0.000005 0.000000 -0.000293 17 H -0.000201 0.000000 0.000000 0.000000 0.000000 -0.000101 18 C 0.384511 -0.000293 0.000564 -0.000133 -0.000006 0.000000 19 H 0.364983 -0.000101 0.000041 0.000008 -0.000009 0.000000 20 C -0.000101 5.102910 0.345002 0.344388 0.378595 0.000000 21 H 0.000041 0.345002 0.477838 -0.034048 -0.024383 0.000000 22 H 0.000008 0.344388 -0.034048 0.557088 -0.029279 0.000000 23 H -0.000009 0.378595 -0.024383 -0.029279 0.455601 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 5.102897 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.344392 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.345000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.378597 25 26 27 1 C -0.000088 -0.000100 0.000004 2 H 0.000001 -0.000001 0.000000 3 C 0.002170 0.001097 -0.000031 4 H 0.000966 0.000341 -0.000011 5 C 0.000001 0.000001 0.000000 6 H 0.000000 0.000000 0.000000 7 C -0.002731 -0.001959 0.002457 8 H -0.000049 -0.000128 -0.000005 9 O -0.032849 -0.029078 -0.023663 10 O 0.000000 0.000000 0.000000 11 C 0.000064 0.000242 0.000010 12 C 0.000000 0.000002 0.000000 13 O 0.000000 -0.000038 0.000000 14 O 0.000000 0.000000 0.000000 15 O 0.000105 0.014330 0.000015 16 C -0.000133 0.000564 -0.000006 17 H 0.000008 0.000041 -0.000009 18 C 0.000005 -0.000043 0.000000 19 H 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 C 0.344392 0.345000 0.378597 25 H 0.557079 -0.034048 -0.029281 26 H -0.034048 0.477858 -0.024383 27 H -0.029281 -0.024383 0.455598 Mulliken atomic charges: 1 1 C -0.316305 2 H 0.269019 3 C -0.316296 4 H 0.269017 5 C 0.216061 6 H 0.276122 7 C 0.216054 8 H 0.276119 9 O -0.682351 10 O -0.682355 11 C 0.921122 12 C 0.921112 13 O -0.711622 14 O -0.600785 15 O -0.600787 16 C -0.416887 17 H 0.304365 18 C -0.416878 19 H 0.304360 20 C -0.299949 21 H 0.250319 22 H 0.194383 23 H 0.240706 24 C -0.299945 25 H 0.194390 26 H 0.250302 27 H 0.240709 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047286 3 C -0.047278 5 C 0.492183 7 C 0.492173 9 O -0.682351 10 O -0.682355 11 C 0.921122 12 C 0.921112 13 O -0.711622 14 O -0.600785 15 O -0.600787 16 C -0.112523 18 C -0.112519 20 C 0.385460 24 C 0.385456 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.177238 2 H 0.089655 3 C -0.177224 4 H 0.089646 5 C 0.577132 6 H 0.028710 7 C 0.577104 8 H 0.028708 9 O -0.936752 10 O -0.936749 11 C 1.186347 12 C 1.186372 13 O -0.889193 14 O -0.790541 15 O -0.790534 16 C -0.125488 17 H 0.071719 18 C -0.125545 19 H 0.071725 20 C 0.519042 21 H 0.030650 22 H -0.041894 23 H 0.013282 24 C 0.519051 25 H -0.041898 26 H 0.030629 27 H 0.013283 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.087583 2 H 0.000000 3 C -0.087578 4 H 0.000000 5 C 0.605842 6 H 0.000000 7 C 0.605813 8 H 0.000000 9 O -0.936752 10 O -0.936749 11 C 1.186347 12 C 1.186372 13 O -0.889193 14 O -0.790541 15 O -0.790534 16 C -0.053769 17 H 0.000000 18 C -0.053820 19 H 0.000000 20 C 0.521080 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.521065 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2964.5158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 4.6413 Z= 0.4666 Tot= 4.6647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.8336 YY= -99.2647 ZZ= -82.5602 XY= 0.0014 XZ= -0.0006 YZ= -7.7338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3859 YY= -9.0452 ZZ= 7.6593 XY= 0.0014 XZ= -0.0006 YZ= -7.7338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0060 YYY= 1.9285 ZZZ= 1.8928 XYY= 0.0039 XXY= 31.9841 XXZ= -32.9724 XZZ= 0.0013 YZZ= 4.3230 YYZ= 10.6356 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2114.0271 YYYY= -1044.5222 ZZZZ= -338.3391 XXXY= 0.0303 XXXZ= -0.0020 YYYX= -0.0025 YYYZ= 0.1466 ZZZX= 0.0006 ZZZY= 11.2228 XXYY= -631.2721 XXZZ= -442.3404 YYZZ= -228.0420 XXYZ= -55.8889 YYXZ= -0.0025 ZZXY= 0.0003 N-N= 1.071862094434D+03 E-N=-3.916071675652D+03 KE= 7.537479116506D+02 Exact polarizability: 147.890 0.001 93.050 0.001 -8.323 82.718 Approx polarizability: 134.510 0.000 85.798 0.001 -6.863 87.428 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 --- -734.4187 -1.1437 -0.7642 -0.0004 -0.0002 0.0000 Low frequencies --- 0.3003 30.0465 114.9684 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -734.4187 30.0465 114.9684 Red. masses -- 7.4278 7.7349 3.4610 Frc consts -- 2.3605 0.0041 0.0270 IR Inten -- 46.3195 2.5637 0.6705 Raman Activ -- 41.0774 0.8108 0.3544 Depolar (P) -- 0.7308 0.7500 0.5759 Depolar (U) -- 0.8445 0.8571 0.7309 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 -0.06 -0.02 -0.03 0.00 -0.05 -0.08 2 1 0.00 -0.17 0.03 -0.11 -0.04 -0.05 0.02 -0.09 -0.06 3 6 -0.10 0.00 0.06 -0.06 0.02 0.03 0.00 -0.05 -0.08 4 1 0.00 -0.17 0.03 -0.11 0.04 0.05 -0.02 -0.09 -0.06 5 6 0.08 0.32 -0.17 -0.02 -0.01 -0.06 -0.04 0.03 -0.05 6 1 -0.02 -0.23 0.03 0.04 0.01 -0.05 -0.11 0.03 -0.09 7 6 -0.08 0.32 -0.17 -0.02 0.01 0.06 0.04 0.03 -0.05 8 1 0.02 -0.23 0.03 0.04 -0.01 0.05 0.11 0.03 -0.09 9 8 -0.01 0.00 0.00 -0.02 0.08 0.12 0.04 0.15 0.06 10 8 0.01 0.00 0.00 -0.02 -0.08 -0.12 -0.04 0.15 0.06 11 6 0.01 -0.01 -0.01 0.07 0.01 -0.17 0.00 -0.05 -0.03 12 6 -0.01 -0.01 -0.01 0.07 -0.01 0.17 0.00 -0.05 -0.03 13 8 0.00 0.00 -0.03 0.16 0.00 0.00 0.00 -0.11 -0.01 14 8 0.00 0.01 0.01 0.11 -0.03 0.32 0.00 -0.07 -0.03 15 8 0.00 0.01 0.01 0.11 0.03 -0.32 0.00 -0.07 -0.03 16 6 0.14 -0.32 0.15 -0.09 -0.01 -0.08 0.00 0.00 -0.07 17 1 -0.07 0.33 -0.10 -0.19 -0.07 -0.15 0.00 0.02 -0.07 18 6 -0.14 -0.32 0.15 -0.09 0.01 0.08 0.00 0.00 -0.07 19 1 0.07 0.33 -0.10 -0.19 0.07 0.15 0.00 0.02 -0.07 20 6 0.01 0.01 0.00 -0.08 -0.07 -0.17 0.08 0.03 0.17 21 1 -0.01 0.01 0.00 -0.16 -0.02 -0.22 0.25 -0.11 0.36 22 1 0.00 0.01 0.01 -0.06 -0.02 -0.11 0.01 -0.14 -0.02 23 1 0.02 0.00 -0.01 -0.07 -0.16 -0.21 0.05 0.27 0.25 24 6 -0.01 0.01 0.00 -0.08 0.07 0.17 -0.08 0.03 0.17 25 1 0.00 0.01 0.01 -0.06 0.02 0.11 -0.01 -0.14 -0.02 26 1 0.01 0.01 0.00 -0.16 0.02 0.22 -0.25 -0.11 0.36 27 1 -0.02 0.00 -0.01 -0.07 0.16 0.21 -0.05 0.27 0.25 4 5 6 A A A Frequencies -- 118.8102 146.9447 150.3500 Red. masses -- 5.1561 3.0204 5.8287 Frc consts -- 0.0429 0.0384 0.0776 IR Inten -- 0.7588 6.4587 1.0491 Raman Activ -- 0.0301 0.3070 1.8232 Depolar (P) -- 0.7500 0.3998 0.4000 Depolar (U) -- 0.8571 0.5712 0.5715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.09 -0.01 0.00 0.25 0.09 2 1 0.02 -0.07 0.03 0.00 0.12 -0.01 -0.01 0.41 0.07 3 6 0.00 0.04 -0.02 0.00 0.09 -0.01 0.00 0.25 0.09 4 1 0.01 0.07 -0.03 0.00 0.12 -0.01 0.01 0.41 0.07 5 6 -0.02 -0.11 0.04 0.01 0.06 -0.01 0.03 0.09 0.07 6 1 0.01 -0.04 0.02 0.02 0.05 -0.01 0.07 -0.02 0.14 7 6 -0.02 0.11 -0.04 -0.01 0.06 -0.01 -0.03 0.09 0.07 8 1 0.01 0.04 -0.02 -0.02 0.05 -0.01 -0.07 -0.02 0.14 9 8 -0.02 0.26 -0.05 -0.01 0.00 0.01 -0.04 0.10 -0.02 10 8 -0.02 -0.26 0.05 0.01 0.00 0.01 0.04 0.10 -0.02 11 6 0.02 -0.08 0.03 0.01 0.05 -0.02 0.00 -0.12 -0.01 12 6 0.02 0.08 -0.03 -0.01 0.05 -0.02 0.00 -0.12 -0.01 13 8 0.03 0.00 0.00 0.00 0.11 -0.06 0.00 -0.24 0.04 14 8 0.04 0.20 -0.07 -0.01 -0.02 0.01 0.00 -0.17 0.04 15 8 0.04 -0.20 0.07 0.01 -0.02 0.01 0.00 -0.17 0.04 16 6 -0.02 -0.03 0.00 0.00 0.05 -0.03 0.00 0.00 -0.09 17 1 -0.02 -0.01 -0.01 0.00 0.05 -0.03 0.01 -0.01 -0.08 18 6 -0.02 0.03 0.00 0.00 0.05 -0.03 0.00 0.00 -0.09 19 1 -0.02 0.01 0.01 0.00 0.05 -0.03 -0.01 -0.01 -0.08 20 6 -0.03 0.05 -0.01 0.04 -0.24 0.07 -0.08 0.01 -0.09 21 1 -0.08 0.22 -0.33 -0.10 -0.21 0.11 -0.22 0.04 -0.07 22 1 0.05 0.28 0.26 0.26 -0.25 0.02 -0.05 0.03 -0.08 23 1 -0.03 -0.17 -0.01 0.01 -0.42 0.15 -0.05 -0.10 -0.18 24 6 -0.03 -0.05 0.01 -0.04 -0.24 0.07 0.08 0.01 -0.09 25 1 0.05 -0.28 -0.26 -0.26 -0.25 0.02 0.05 0.03 -0.08 26 1 -0.09 -0.22 0.33 0.10 -0.21 0.11 0.22 0.04 -0.07 27 1 -0.03 0.17 0.01 -0.01 -0.42 0.15 0.05 -0.10 -0.18 7 8 9 A A A Frequencies -- 170.9775 179.3675 186.9701 Red. masses -- 5.7658 3.8457 2.6894 Frc consts -- 0.0993 0.0729 0.0554 IR Inten -- 0.9390 3.0705 0.0538 Raman Activ -- 4.9983 2.5339 0.1398 Depolar (P) -- 0.7500 0.7500 0.6496 Depolar (U) -- 0.8571 0.8571 0.7876 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 -0.09 0.01 -0.01 0.00 -0.04 0.05 2 1 0.01 0.02 -0.03 -0.09 0.02 -0.01 -0.01 -0.06 0.05 3 6 0.03 -0.03 0.02 -0.09 -0.01 0.01 0.00 -0.04 0.05 4 1 0.01 -0.02 0.03 -0.09 -0.02 0.01 0.01 -0.06 0.05 5 6 0.07 0.12 -0.05 -0.09 -0.01 0.00 0.01 -0.01 0.04 6 1 0.07 0.09 -0.04 -0.09 0.03 -0.02 0.03 -0.01 0.05 7 6 0.07 -0.12 0.05 -0.09 0.01 0.00 -0.01 -0.01 0.04 8 1 0.07 -0.09 0.04 -0.09 -0.03 0.02 -0.03 -0.01 0.05 9 8 0.05 -0.10 0.06 -0.08 -0.01 -0.01 -0.02 0.06 -0.02 10 8 0.05 0.10 -0.06 -0.08 0.01 0.01 0.02 0.06 -0.02 11 6 -0.07 -0.10 -0.03 0.09 -0.01 0.05 0.00 0.02 -0.01 12 6 -0.07 0.10 0.03 0.09 0.01 -0.05 -0.01 0.02 -0.01 13 8 -0.03 0.00 0.00 0.08 0.00 0.00 0.00 0.21 -0.12 14 8 -0.03 0.26 -0.01 0.08 0.00 -0.05 -0.02 -0.11 0.05 15 8 -0.03 -0.26 0.01 0.08 0.00 0.05 0.02 -0.11 0.05 16 6 -0.15 0.02 -0.05 0.12 -0.05 0.04 0.00 -0.02 0.02 17 1 -0.19 -0.04 -0.07 0.15 -0.06 0.07 0.01 -0.08 0.03 18 6 -0.15 -0.02 0.05 0.12 0.05 -0.04 0.00 -0.02 0.02 19 1 -0.19 0.04 0.07 0.15 0.06 -0.07 -0.01 -0.08 0.03 20 6 0.09 -0.16 0.00 -0.06 -0.22 0.07 -0.04 -0.01 -0.06 21 1 -0.04 -0.15 0.08 -0.20 -0.20 0.11 0.12 -0.18 0.20 22 1 0.29 -0.19 -0.06 0.12 -0.24 0.02 -0.31 -0.21 -0.25 23 1 0.06 -0.31 0.08 -0.09 -0.38 0.12 0.00 0.33 -0.15 24 6 0.09 0.16 0.00 -0.06 0.22 -0.07 0.04 -0.01 -0.06 25 1 0.29 0.19 0.06 0.13 0.24 -0.02 0.31 -0.21 -0.25 26 1 -0.04 0.15 -0.08 -0.20 0.20 -0.11 -0.12 -0.18 0.20 27 1 0.06 0.31 -0.08 -0.09 0.38 -0.12 0.00 0.33 -0.15 10 11 12 A A A Frequencies -- 210.4253 212.4508 248.7221 Red. masses -- 1.1825 2.6214 2.7413 Frc consts -- 0.0308 0.0697 0.0999 IR Inten -- 0.0474 9.6843 10.3097 Raman Activ -- 0.0481 0.8641 0.5981 Depolar (P) -- 0.7500 0.7272 0.6258 Depolar (U) -- 0.8571 0.8421 0.7699 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 0.00 0.06 -0.01 -0.12 0.02 2 1 0.03 0.05 0.01 -0.02 -0.01 0.06 0.01 -0.16 0.04 3 6 0.02 -0.02 -0.01 0.00 0.00 0.06 0.01 -0.12 0.02 4 1 0.03 -0.05 -0.01 0.02 -0.01 0.06 -0.01 -0.16 0.04 5 6 0.01 0.03 0.01 0.03 0.00 0.05 -0.03 -0.01 0.04 6 1 0.01 0.01 0.02 0.07 0.00 0.06 -0.06 0.01 0.02 7 6 0.01 -0.03 -0.01 -0.03 0.00 0.05 0.03 -0.01 0.04 8 1 0.01 -0.01 -0.02 -0.07 0.00 0.06 0.06 0.01 0.02 9 8 0.01 -0.04 -0.01 -0.04 0.03 -0.02 0.03 0.16 0.01 10 8 0.01 0.04 0.01 0.04 0.03 -0.02 -0.03 0.16 0.01 11 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 8 -0.01 0.00 0.00 0.00 -0.12 0.09 0.00 0.00 0.00 14 8 -0.01 -0.04 0.00 0.01 0.13 -0.09 0.00 0.03 -0.05 15 8 -0.01 0.04 0.00 -0.01 0.13 -0.09 0.00 0.03 -0.05 16 6 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 17 1 0.01 0.01 0.00 0.00 -0.02 0.02 0.00 -0.08 0.03 18 6 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.04 0.02 19 1 0.01 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.08 0.03 20 6 -0.02 0.02 -0.01 0.00 -0.10 -0.04 -0.12 -0.04 -0.02 21 1 -0.29 0.21 -0.24 0.16 -0.27 0.24 -0.43 0.07 -0.09 22 1 0.26 0.22 0.18 -0.22 -0.30 -0.25 0.12 0.05 0.05 23 1 -0.04 -0.40 0.01 0.03 0.23 -0.10 -0.12 -0.40 -0.05 24 6 -0.02 -0.02 0.01 0.00 -0.10 -0.04 0.12 -0.04 -0.02 25 1 0.26 -0.22 -0.18 0.23 -0.31 -0.25 -0.12 0.05 0.05 26 1 -0.29 -0.21 0.24 -0.16 -0.27 0.24 0.43 0.08 -0.09 27 1 -0.04 0.40 -0.01 -0.03 0.23 -0.10 0.12 -0.40 -0.05 13 14 15 A A A Frequencies -- 276.5025 288.9190 384.5396 Red. masses -- 3.0041 3.8976 3.4425 Frc consts -- 0.1353 0.1917 0.2999 IR Inten -- 14.7022 0.1738 9.4128 Raman Activ -- 0.7301 5.0335 14.8009 Depolar (P) -- 0.7500 0.1750 0.5440 Depolar (U) -- 0.8571 0.2979 0.7047 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.09 0.00 -0.07 0.09 -0.01 0.12 -0.07 2 1 0.20 0.05 0.14 -0.03 -0.05 0.06 0.03 0.49 -0.09 3 6 0.10 -0.03 -0.09 0.00 -0.07 0.09 0.01 0.12 -0.07 4 1 0.20 -0.05 -0.14 0.03 -0.05 0.07 -0.03 0.49 -0.09 5 6 0.03 0.02 0.13 0.12 -0.04 0.04 -0.06 -0.15 -0.04 6 1 0.03 -0.01 0.15 0.18 -0.03 0.06 -0.08 -0.26 0.00 7 6 0.03 -0.02 -0.13 -0.12 -0.04 0.04 0.06 -0.15 -0.04 8 1 0.03 0.01 -0.15 -0.18 -0.03 0.06 0.08 -0.26 0.00 9 8 0.05 -0.03 -0.07 -0.15 0.09 -0.08 0.05 0.08 -0.07 10 8 0.05 0.03 0.07 0.15 0.09 -0.08 -0.05 0.08 -0.07 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.05 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 0.05 13 8 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 0.00 14 8 0.01 0.03 -0.01 0.00 -0.02 0.00 0.03 0.06 0.03 15 8 0.01 -0.03 0.01 0.00 -0.02 0.00 -0.03 0.06 0.03 16 6 0.00 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.15 0.10 17 1 -0.02 0.06 -0.04 0.02 -0.10 0.04 -0.01 -0.19 0.11 18 6 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.15 0.10 19 1 -0.02 -0.06 0.04 -0.02 -0.10 0.04 0.01 -0.19 0.11 20 6 -0.17 -0.05 -0.08 0.22 0.04 -0.03 0.02 0.00 0.00 21 1 -0.24 -0.11 0.07 0.12 0.12 -0.14 0.06 -0.03 0.05 22 1 -0.35 -0.13 -0.14 0.44 0.12 0.03 0.09 -0.05 -0.06 23 1 -0.09 0.03 -0.29 0.18 -0.18 0.08 0.00 0.02 0.08 24 6 -0.17 0.05 0.08 -0.22 0.04 -0.03 -0.02 0.00 0.00 25 1 -0.35 0.13 0.14 -0.44 0.12 0.03 -0.09 -0.05 -0.06 26 1 -0.24 0.11 -0.07 -0.12 0.12 -0.14 -0.06 -0.03 0.05 27 1 -0.09 -0.03 0.29 -0.18 -0.18 0.08 0.00 0.02 0.08 16 17 18 A A A Frequencies -- 431.3359 442.7141 498.3583 Red. masses -- 12.0639 5.3384 3.7750 Frc consts -- 1.3224 0.6165 0.5524 IR Inten -- 14.2425 20.4376 1.0685 Raman Activ -- 2.3700 2.4741 0.9906 Depolar (P) -- 0.5031 0.7500 0.7500 Depolar (U) -- 0.6694 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.04 0.02 0.15 -0.03 -0.07 0.14 0.15 2 1 -0.01 -0.09 0.04 0.01 0.14 -0.03 0.11 0.34 0.21 3 6 0.00 -0.06 0.04 0.02 -0.15 0.03 -0.07 -0.14 -0.15 4 1 0.01 -0.09 0.04 0.01 -0.14 0.03 0.11 -0.34 -0.21 5 6 0.02 -0.02 0.02 0.03 0.32 -0.03 -0.05 -0.07 0.15 6 1 0.01 -0.09 0.05 0.06 0.39 -0.06 0.11 -0.14 0.26 7 6 -0.02 -0.02 0.02 0.03 -0.32 0.03 -0.05 0.07 -0.15 8 1 -0.01 -0.09 0.05 0.06 -0.39 0.06 0.11 0.14 -0.26 9 8 -0.02 0.02 0.02 0.00 0.15 -0.04 0.01 0.00 0.09 10 8 0.02 0.02 0.02 0.00 -0.15 0.04 0.01 0.00 -0.09 11 6 -0.01 -0.01 -0.14 0.00 -0.09 0.03 -0.03 -0.04 0.05 12 6 0.01 -0.01 -0.14 0.00 0.09 -0.03 -0.03 0.04 -0.05 13 8 0.00 -0.16 -0.32 -0.02 0.00 0.00 -0.02 0.00 0.00 14 8 0.24 0.22 0.37 -0.03 -0.06 0.03 -0.02 0.01 0.06 15 8 -0.24 0.22 0.37 -0.03 0.06 -0.03 -0.02 -0.01 -0.06 16 6 0.04 -0.06 -0.22 0.02 -0.13 0.06 0.02 -0.09 0.06 17 1 0.00 -0.14 -0.24 0.08 -0.25 0.13 0.05 0.03 0.07 18 6 -0.04 -0.06 -0.22 0.02 0.13 -0.06 0.02 0.09 -0.06 19 1 0.00 -0.14 -0.24 0.08 0.25 -0.13 0.05 -0.03 -0.07 20 6 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.11 -0.01 -0.04 21 1 -0.03 -0.03 0.03 0.08 -0.01 -0.02 0.19 -0.02 -0.05 22 1 -0.05 -0.04 -0.02 -0.14 0.01 0.04 0.19 -0.02 -0.07 23 1 -0.01 -0.01 -0.04 0.00 0.12 -0.03 0.06 0.02 0.09 24 6 0.02 -0.02 0.00 -0.01 0.00 0.00 0.11 0.01 0.04 25 1 0.05 -0.04 -0.02 -0.14 -0.01 -0.04 0.19 0.02 0.07 26 1 0.03 -0.03 0.03 0.08 0.01 0.02 0.19 0.02 0.05 27 1 0.01 -0.01 -0.04 0.00 -0.12 0.03 0.06 -0.02 -0.09 19 20 21 A A A Frequencies -- 504.4839 588.7962 595.6404 Red. masses -- 4.9800 3.0302 4.6640 Frc consts -- 0.7467 0.6189 0.9749 IR Inten -- 3.6663 29.4410 13.0523 Raman Activ -- 1.1910 0.1125 4.9053 Depolar (P) -- 0.7500 0.7500 0.5084 Depolar (U) -- 0.8571 0.8571 0.6741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.17 0.04 0.03 0.17 -0.11 -0.04 -0.01 0.13 2 1 0.02 0.37 0.05 -0.07 0.46 -0.20 0.05 -0.17 0.20 3 6 -0.04 -0.17 -0.04 0.03 -0.17 0.11 0.04 -0.01 0.13 4 1 0.02 -0.37 -0.05 -0.07 -0.46 0.20 -0.05 -0.18 0.20 5 6 -0.02 0.09 0.02 0.03 -0.10 -0.10 -0.13 0.08 0.10 6 1 0.01 -0.17 0.15 -0.08 -0.29 -0.06 0.00 0.11 0.15 7 6 -0.02 -0.09 -0.02 0.03 0.10 0.10 0.13 0.09 0.10 8 1 0.01 0.17 -0.15 -0.08 0.29 0.06 0.00 0.11 0.15 9 8 -0.06 0.08 0.04 0.02 0.00 -0.05 0.20 -0.03 -0.20 10 8 -0.06 -0.08 -0.04 0.02 0.00 0.05 -0.20 -0.03 -0.20 11 6 0.08 0.10 -0.09 -0.05 0.02 0.03 0.00 0.01 -0.02 12 6 0.08 -0.10 0.09 -0.05 -0.02 -0.03 0.00 0.01 -0.02 13 8 0.06 0.00 0.00 -0.05 0.00 0.00 0.00 -0.02 -0.01 14 8 0.04 -0.03 -0.13 0.01 0.05 0.07 0.00 -0.01 0.01 15 8 0.04 0.03 0.13 0.01 -0.05 -0.07 0.00 -0.01 0.01 16 6 -0.04 0.21 -0.16 0.05 0.04 0.05 0.00 0.00 0.00 17 1 -0.18 0.15 -0.24 0.13 0.08 0.11 -0.01 -0.03 -0.01 18 6 -0.04 -0.21 0.16 0.05 -0.04 -0.05 0.00 0.00 0.00 19 1 -0.18 -0.15 0.24 0.13 -0.08 -0.11 0.01 -0.03 -0.01 20 6 0.02 -0.01 0.01 -0.04 0.00 0.02 0.04 0.00 0.00 21 1 0.12 -0.02 0.00 -0.09 0.00 0.05 0.26 -0.02 -0.07 22 1 0.02 -0.01 0.00 -0.10 -0.01 0.02 0.24 -0.01 -0.04 23 1 -0.01 0.07 0.09 -0.01 0.01 -0.07 -0.08 0.06 0.33 24 6 0.02 0.01 -0.01 -0.04 0.00 -0.02 -0.04 0.00 0.00 25 1 0.02 0.01 0.00 -0.10 0.01 -0.02 -0.24 -0.01 -0.04 26 1 0.12 0.02 0.00 -0.09 0.00 -0.05 -0.26 -0.02 -0.07 27 1 -0.01 -0.07 -0.09 -0.01 -0.01 0.07 0.08 0.06 0.33 22 23 24 A A A Frequencies -- 661.1985 684.8713 752.4332 Red. masses -- 4.9935 10.6631 5.1754 Frc consts -- 1.2862 2.9468 1.7264 IR Inten -- 7.5598 1.6429 42.9857 Raman Activ -- 3.1275 11.8162 0.9895 Depolar (P) -- 0.7500 0.0757 0.7500 Depolar (U) -- 0.8571 0.1408 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.06 -0.01 0.02 -0.01 0.30 0.00 -0.06 2 1 0.06 -0.24 0.12 -0.02 -0.16 0.01 0.41 0.07 0.00 3 6 0.00 0.08 -0.06 0.01 0.02 -0.01 0.30 0.00 0.06 4 1 0.06 0.24 -0.12 0.02 -0.16 0.01 0.41 -0.07 0.00 5 6 0.00 0.14 0.03 0.00 0.07 0.01 -0.02 -0.03 0.01 6 1 0.02 0.06 0.08 0.03 0.17 -0.02 -0.13 -0.08 -0.03 7 6 0.00 -0.14 -0.03 0.00 0.07 0.01 -0.02 0.03 -0.01 8 1 0.02 -0.06 -0.08 -0.03 0.17 -0.02 -0.13 0.08 0.03 9 8 -0.06 0.04 0.04 0.00 -0.01 0.01 -0.19 0.00 0.16 10 8 -0.06 -0.04 -0.04 0.00 -0.01 0.01 -0.19 0.00 -0.16 11 6 -0.09 0.11 0.11 -0.36 -0.09 0.06 0.01 -0.06 -0.01 12 6 -0.09 -0.11 -0.11 0.36 -0.09 0.06 0.01 0.06 0.01 13 8 -0.11 0.00 0.00 0.00 0.19 0.15 0.01 0.00 0.00 14 8 0.06 0.09 0.12 0.41 -0.08 -0.10 -0.02 -0.02 0.00 15 8 0.06 -0.09 -0.12 -0.41 -0.08 -0.10 -0.02 0.02 0.00 16 6 0.12 0.22 0.07 -0.06 -0.02 -0.04 0.01 -0.03 0.00 17 1 0.34 0.26 0.23 0.21 0.13 0.15 0.01 -0.04 0.00 18 6 0.12 -0.22 -0.07 0.06 -0.02 -0.04 0.01 0.03 0.00 19 1 0.34 -0.26 -0.23 -0.21 0.13 0.15 0.01 0.04 0.00 20 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.05 0.01 0.03 21 1 0.06 0.00 -0.02 0.01 -0.01 -0.01 0.11 -0.02 -0.01 22 1 0.02 0.01 0.01 -0.01 -0.01 0.00 0.11 -0.01 -0.02 23 1 -0.03 0.03 0.09 0.00 0.00 0.00 -0.16 0.06 0.29 24 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.05 -0.01 -0.03 25 1 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.11 0.01 0.02 26 1 0.06 0.00 0.02 -0.01 -0.01 -0.01 0.11 0.02 0.01 27 1 -0.03 -0.03 -0.09 0.00 0.00 0.00 -0.16 -0.06 -0.29 25 26 27 A A A Frequencies -- 801.8969 814.0314 846.3895 Red. masses -- 8.3948 3.3925 2.1201 Frc consts -- 3.1805 1.3245 0.8948 IR Inten -- 9.0166 41.0084 7.5731 Raman Activ -- 1.3961 8.5895 16.3631 Depolar (P) -- 0.7500 0.1216 0.1133 Depolar (U) -- 0.8571 0.2169 0.2035 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.02 -0.07 0.06 -0.01 0.03 -0.07 2 1 0.05 0.07 -0.02 0.02 0.41 0.00 0.02 -0.17 -0.03 3 6 0.04 -0.01 0.01 -0.02 -0.07 0.06 0.01 0.03 -0.07 4 1 0.05 -0.07 0.02 -0.02 0.41 0.00 -0.02 -0.17 -0.03 5 6 0.01 0.00 -0.01 0.02 -0.06 -0.04 -0.02 0.04 0.03 6 1 -0.03 -0.08 0.01 -0.05 -0.41 0.09 0.02 0.27 -0.06 7 6 0.01 0.00 0.01 -0.02 -0.06 -0.04 0.02 0.04 0.03 8 1 -0.03 0.08 -0.01 0.05 -0.41 0.09 -0.02 0.27 -0.06 9 8 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 0.00 0.02 10 8 0.00 0.01 0.00 -0.02 0.01 -0.01 0.02 0.00 0.02 11 6 0.05 0.04 0.29 -0.05 0.22 -0.10 -0.02 0.12 -0.09 12 6 0.05 -0.04 -0.29 0.05 0.22 -0.10 0.02 0.13 -0.09 13 8 0.04 0.00 0.00 0.00 -0.02 0.17 0.00 -0.08 0.01 14 8 0.21 -0.09 -0.03 0.01 -0.06 0.02 0.01 -0.04 0.02 15 8 0.21 0.09 0.03 -0.01 -0.06 0.02 -0.01 -0.04 0.02 16 6 -0.37 0.05 0.18 0.04 -0.02 -0.06 -0.03 -0.04 0.08 17 1 -0.33 -0.06 0.24 0.02 0.17 -0.12 0.03 -0.55 0.20 18 6 -0.37 -0.05 -0.18 -0.04 -0.02 -0.06 0.03 -0.04 0.08 19 1 -0.33 0.06 -0.24 -0.02 0.17 -0.12 -0.03 -0.55 0.20 20 6 0.00 0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 -0.02 21 1 -0.01 0.00 0.01 -0.02 0.00 0.03 0.02 0.00 -0.02 22 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 23 1 0.00 -0.01 -0.01 -0.03 0.00 0.03 0.02 -0.01 -0.03 24 6 0.00 0.00 0.01 0.02 0.00 0.02 -0.02 0.00 -0.02 25 1 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 26 1 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.02 0.00 -0.02 27 1 0.00 0.01 0.01 0.03 0.00 0.03 -0.02 -0.01 -0.03 28 29 30 A A A Frequencies -- 846.5829 924.4813 964.6667 Red. masses -- 7.8380 2.9881 1.8267 Frc consts -- 3.3098 1.5047 1.0015 IR Inten -- 0.6814 29.3344 77.2297 Raman Activ -- 8.9210 5.1612 10.2655 Depolar (P) -- 0.7500 0.6834 0.2080 Depolar (U) -- 0.8571 0.8119 0.3444 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.01 0.00 0.08 -0.01 -0.01 -0.09 -0.03 2 1 0.07 -0.02 0.01 -0.06 -0.55 0.03 0.11 0.56 -0.05 3 6 0.05 -0.04 0.01 0.00 0.08 -0.01 0.01 -0.09 -0.03 4 1 0.07 0.02 -0.01 0.06 -0.55 0.03 -0.11 0.56 -0.05 5 6 -0.02 0.00 0.02 0.01 -0.02 0.00 -0.02 0.10 0.03 6 1 0.01 0.24 -0.08 0.01 -0.07 0.03 -0.03 0.16 0.00 7 6 -0.02 0.00 -0.02 -0.01 -0.02 0.00 0.02 0.10 0.03 8 1 0.00 -0.24 0.08 -0.01 -0.07 0.03 0.03 0.16 0.00 9 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.02 10 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 11 6 -0.05 0.44 -0.18 0.03 0.00 0.04 0.02 -0.04 0.03 12 6 -0.05 -0.43 0.18 -0.03 0.00 0.04 -0.02 -0.04 0.03 13 8 -0.03 0.00 0.00 0.00 0.11 0.18 0.00 0.05 0.05 14 8 0.06 0.10 -0.05 -0.05 0.03 0.03 -0.02 0.02 0.01 15 8 0.06 -0.10 0.05 0.05 0.03 0.03 0.02 0.02 0.01 16 6 -0.03 -0.20 0.14 0.01 -0.11 -0.18 -0.01 -0.03 -0.07 17 1 -0.09 -0.33 0.11 0.14 -0.29 -0.07 0.10 -0.30 0.04 18 6 -0.03 0.20 -0.14 -0.01 -0.11 -0.18 0.01 -0.03 -0.07 19 1 -0.09 0.32 -0.11 -0.14 -0.29 -0.07 -0.10 -0.30 0.04 20 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.03 21 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 22 1 0.03 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.03 23 1 0.00 0.01 0.02 0.00 -0.01 0.00 0.02 0.02 -0.02 24 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.03 25 1 0.03 0.00 0.01 0.00 0.01 0.01 -0.02 0.00 -0.03 26 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 27 1 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.02 0.02 -0.02 31 32 33 A A A Frequencies -- 982.1075 991.6632 1003.5435 Red. masses -- 3.2178 2.0298 3.3868 Frc consts -- 1.8286 1.1760 2.0096 IR Inten -- 43.0880 13.2493 42.2720 Raman Activ -- 11.3735 0.7683 10.6611 Depolar (P) -- 0.3874 0.7500 0.7500 Depolar (U) -- 0.5585 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.03 -0.04 0.05 -0.05 0.03 0.04 2 1 0.15 -0.11 0.06 0.00 0.05 0.06 -0.09 -0.07 0.02 3 6 -0.01 0.01 -0.03 -0.03 0.04 -0.05 -0.05 -0.03 -0.04 4 1 -0.15 -0.11 0.06 0.00 -0.05 -0.06 -0.09 0.07 -0.02 5 6 -0.15 -0.01 0.07 0.08 0.02 -0.03 0.12 -0.03 -0.02 6 1 -0.25 -0.06 0.06 0.08 -0.41 0.16 0.39 0.18 0.00 7 6 0.15 -0.01 0.07 0.08 -0.02 0.03 0.12 0.03 0.02 8 1 0.25 -0.06 0.06 0.08 0.41 -0.16 0.39 -0.18 0.00 9 8 0.01 0.02 0.13 0.00 0.01 0.03 0.05 0.01 0.13 10 8 -0.01 0.02 0.13 0.00 -0.01 -0.03 0.05 -0.01 -0.13 11 6 0.00 0.02 -0.01 0.00 -0.02 -0.07 0.00 0.02 0.05 12 6 0.00 0.02 -0.01 0.00 0.02 0.07 0.00 -0.02 -0.05 13 8 0.00 0.00 0.02 0.11 0.00 0.00 -0.06 0.00 0.00 14 8 0.00 -0.01 0.01 -0.05 0.00 -0.02 0.03 0.00 0.01 15 8 0.00 -0.01 0.01 -0.05 0.00 0.02 0.03 0.00 -0.01 16 6 0.01 -0.03 0.00 -0.03 0.04 0.08 0.01 -0.06 -0.04 17 1 -0.16 0.39 -0.19 0.18 -0.34 0.30 -0.16 0.24 -0.21 18 6 -0.01 -0.03 0.00 -0.03 -0.04 -0.08 0.01 0.06 0.04 19 1 0.16 0.39 -0.19 0.18 0.34 -0.30 -0.16 -0.24 0.21 20 6 0.13 -0.02 -0.17 -0.04 0.01 0.05 -0.13 0.02 0.18 21 1 0.07 -0.04 -0.10 -0.05 0.01 0.06 -0.07 0.05 0.10 22 1 0.10 -0.01 -0.13 -0.05 0.01 0.05 -0.10 0.01 0.14 23 1 0.12 -0.04 -0.14 -0.03 0.01 0.03 -0.11 0.03 0.11 24 6 -0.13 -0.02 -0.17 -0.04 -0.01 -0.05 -0.13 -0.02 -0.18 25 1 -0.10 -0.01 -0.13 -0.05 -0.01 -0.05 -0.10 -0.01 -0.14 26 1 -0.07 -0.04 -0.10 -0.05 -0.01 -0.06 -0.07 -0.05 -0.10 27 1 -0.12 -0.04 -0.14 -0.03 -0.01 -0.03 -0.11 -0.03 -0.11 34 35 36 A A A Frequencies -- 1033.9218 1104.7275 1111.5299 Red. masses -- 3.5961 1.4877 1.3898 Frc consts -- 2.2649 1.0697 1.0117 IR Inten -- 244.8231 4.3130 41.6155 Raman Activ -- 0.0161 5.5571 13.5173 Depolar (P) -- 0.7500 0.7500 0.5995 Depolar (U) -- 0.8571 0.8571 0.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.01 0.13 -0.01 0.01 0.00 0.02 2 1 -0.04 -0.16 -0.03 -0.05 -0.65 0.05 -0.01 -0.06 0.02 3 6 0.01 -0.06 0.03 0.01 -0.13 0.01 -0.01 0.00 0.02 4 1 -0.04 0.16 0.03 -0.05 0.65 -0.05 0.01 -0.06 0.02 5 6 -0.02 -0.01 0.02 -0.01 -0.04 0.01 -0.01 0.01 -0.03 6 1 0.04 0.33 -0.11 0.03 0.02 0.00 -0.10 -0.28 0.06 7 6 -0.02 0.01 -0.02 -0.01 0.04 -0.01 0.01 0.01 -0.03 8 1 0.04 -0.33 0.11 0.03 -0.02 0.00 0.10 -0.28 0.06 9 8 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.00 0.03 10 8 0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 0.03 11 6 -0.11 0.04 0.05 0.02 -0.02 -0.02 -0.02 0.01 0.04 12 6 -0.11 -0.04 -0.05 0.02 0.02 0.02 0.02 0.01 0.04 13 8 0.35 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.06 14 8 -0.09 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 8 -0.09 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.02 0.05 -0.01 0.04 0.01 0.07 0.05 -0.01 17 1 0.00 0.51 -0.01 0.08 -0.18 0.10 0.51 -0.12 0.34 18 6 0.00 -0.02 -0.05 -0.01 -0.04 -0.01 -0.07 0.05 -0.01 19 1 0.00 -0.51 0.01 0.08 0.18 -0.10 -0.51 -0.12 0.34 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 21 1 0.01 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.01 22 1 0.01 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 25 1 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.03 26 1 0.01 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 -0.01 27 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 1160.8433 1187.5462 1188.9187 Red. masses -- 1.4225 2.1079 1.9192 Frc consts -- 1.1294 1.7515 1.5984 IR Inten -- 81.5843 54.6819 4.5347 Raman Activ -- 0.8010 2.0840 0.3702 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.06 0.00 -0.09 0.00 -0.01 -0.01 2 1 -0.04 -0.17 -0.01 0.40 0.01 0.08 0.01 0.21 -0.03 3 6 0.00 0.00 0.01 -0.06 0.00 -0.09 0.00 0.01 0.01 4 1 -0.04 0.17 0.01 -0.40 0.01 0.08 0.01 -0.21 0.03 5 6 0.02 0.04 -0.01 -0.04 -0.01 0.11 -0.03 -0.04 0.03 6 1 -0.04 -0.33 0.13 0.16 0.13 0.13 0.08 0.49 -0.15 7 6 0.02 -0.04 0.01 0.04 -0.01 0.11 -0.03 0.04 -0.03 8 1 -0.04 0.33 -0.13 -0.16 0.13 0.13 0.08 -0.48 0.15 9 8 -0.02 0.00 -0.01 -0.07 0.00 -0.06 0.03 -0.01 0.02 10 8 -0.02 0.00 0.01 0.07 0.00 -0.06 0.03 0.01 -0.02 11 6 0.04 -0.02 -0.06 -0.01 0.02 0.01 0.07 -0.05 -0.11 12 6 0.04 0.02 0.06 0.01 0.02 0.01 0.07 0.05 0.11 13 8 -0.04 0.00 0.00 0.00 -0.01 -0.02 -0.06 0.00 0.00 14 8 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 15 8 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.01 0.01 16 6 -0.01 -0.05 0.08 0.06 -0.04 -0.02 -0.05 0.07 0.08 17 1 -0.08 0.56 -0.05 0.31 0.34 0.11 0.20 0.20 0.25 18 6 -0.01 0.05 -0.08 -0.06 -0.04 -0.02 -0.05 -0.07 -0.08 19 1 -0.08 -0.56 0.05 -0.31 0.34 0.11 0.20 -0.20 -0.25 20 6 0.01 0.00 -0.02 -0.04 0.01 0.06 -0.01 -0.01 0.02 21 1 0.00 -0.01 0.00 0.03 0.01 0.00 0.03 0.01 -0.04 22 1 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 0.03 23 1 0.00 -0.01 0.01 -0.02 0.01 0.02 0.00 0.02 -0.01 24 6 0.01 0.00 0.02 0.04 0.01 0.06 -0.01 0.01 -0.02 25 1 0.00 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 26 1 0.00 0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 0.04 27 1 0.00 0.01 -0.01 0.02 0.01 0.02 0.00 -0.02 0.01 40 41 42 A A A Frequencies -- 1195.3248 1269.5370 1269.7215 Red. masses -- 1.3045 1.2487 1.2426 Frc consts -- 1.0982 1.1858 1.1803 IR Inten -- 37.3415 14.5647 1.1826 Raman Activ -- 8.6688 4.7932 7.5842 Depolar (P) -- 0.5745 0.7500 0.6788 Depolar (U) -- 0.7297 0.8571 0.8087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.23 0.08 -0.06 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.23 0.08 -0.06 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.01 0.49 -0.26 0.00 0.03 -0.01 0.00 -0.04 0.02 7 6 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 -0.01 0.49 -0.26 0.00 -0.03 0.01 0.00 -0.04 0.02 9 8 0.01 0.01 0.01 0.01 0.04 0.00 0.00 0.04 0.00 10 8 -0.01 0.01 0.01 0.01 -0.04 0.00 0.00 0.04 0.00 11 6 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.23 0.23 0.08 0.02 0.01 0.02 -0.01 -0.02 0.00 18 6 -0.03 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 0.23 0.08 0.02 -0.01 -0.02 0.01 -0.02 0.00 20 6 0.01 -0.01 -0.01 0.00 0.09 -0.01 0.01 -0.09 0.01 21 1 0.00 0.01 -0.02 -0.22 -0.06 0.40 0.22 0.06 -0.40 22 1 -0.03 0.01 0.02 0.25 -0.18 -0.37 -0.26 0.18 0.37 23 1 0.02 0.00 -0.02 -0.03 -0.19 0.05 0.04 0.19 -0.07 24 6 -0.01 -0.01 -0.01 0.00 -0.09 0.01 -0.01 -0.09 0.01 25 1 0.03 0.01 0.02 0.26 0.18 0.37 0.26 0.18 0.37 26 1 0.00 0.01 -0.02 -0.23 0.06 -0.40 -0.22 0.06 -0.39 27 1 -0.02 0.00 -0.02 -0.03 0.19 -0.05 -0.04 0.18 -0.07 43 44 45 A A A Frequencies -- 1290.0752 1297.9946 1306.7329 Red. masses -- 1.4768 1.4536 6.5597 Frc consts -- 1.4482 1.4429 6.5995 IR Inten -- 22.1429 43.8422 372.4850 Raman Activ -- 15.0801 0.5759 45.7381 Depolar (P) -- 0.3715 0.7500 0.2409 Depolar (U) -- 0.5418 0.8571 0.3882 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.02 0.00 -0.01 -0.05 -0.01 -0.05 2 1 0.02 0.00 -0.03 0.12 -0.03 0.05 -0.17 0.01 -0.11 3 6 -0.04 0.00 -0.02 0.02 0.00 0.01 0.05 -0.01 -0.05 4 1 -0.02 0.00 -0.03 0.12 0.03 -0.05 0.17 0.01 -0.11 5 6 0.07 -0.01 0.01 -0.08 0.02 0.00 0.04 0.03 0.04 6 1 -0.01 0.04 -0.05 -0.05 -0.07 0.05 0.09 -0.10 0.13 7 6 -0.07 -0.01 0.01 -0.08 -0.02 0.00 -0.04 0.03 0.04 8 1 0.01 0.04 -0.05 -0.05 0.07 -0.05 -0.09 -0.10 0.13 9 8 0.00 0.01 0.04 0.00 0.01 0.05 0.03 0.00 -0.01 10 8 0.00 0.01 0.04 0.00 -0.01 -0.05 -0.03 0.00 -0.01 11 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.15 0.19 0.32 12 6 0.01 0.01 0.02 0.00 0.00 0.00 0.15 0.19 0.32 13 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.22 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 16 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.11 -0.10 -0.10 17 1 -0.02 0.02 -0.02 0.01 0.02 0.00 -0.28 -0.01 -0.23 18 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.11 -0.10 -0.10 19 1 0.02 0.02 -0.02 0.01 -0.02 0.00 0.28 -0.01 -0.23 20 6 -0.06 -0.01 -0.08 0.06 0.01 0.08 0.03 0.00 0.02 21 1 0.27 -0.08 -0.11 -0.24 0.08 0.08 -0.11 0.02 0.06 22 1 0.23 0.05 -0.04 -0.24 -0.04 0.06 -0.11 0.01 0.06 23 1 -0.28 0.11 0.48 0.28 -0.09 -0.48 0.08 -0.02 -0.12 24 6 0.06 -0.01 -0.08 0.06 -0.01 -0.08 -0.03 0.00 0.02 25 1 -0.23 0.05 -0.04 -0.24 0.04 -0.06 0.11 0.01 0.05 26 1 -0.27 -0.08 -0.11 -0.24 -0.08 -0.08 0.11 0.02 0.06 27 1 0.28 0.11 0.48 0.27 0.09 0.48 -0.08 -0.02 -0.12 46 47 48 A A A Frequencies -- 1322.9929 1373.5551 1384.9011 Red. masses -- 3.6435 2.5103 1.8169 Frc consts -- 3.7574 2.7904 2.0532 IR Inten -- 373.6768 10.5378 155.8324 Raman Activ -- 1.6866 7.5260 5.5391 Depolar (P) -- 0.7500 0.2034 0.7500 Depolar (U) -- 0.8571 0.3381 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.13 0.14 0.01 0.01 0.01 -0.01 -0.09 2 1 -0.05 -0.05 -0.17 0.48 0.00 0.18 -0.45 0.03 -0.35 3 6 0.02 0.03 0.13 -0.14 0.01 0.01 0.01 0.01 0.09 4 1 -0.05 0.05 0.17 -0.48 0.00 0.18 -0.45 -0.03 0.35 5 6 -0.17 0.07 0.09 0.14 -0.05 0.00 0.06 0.00 0.14 6 1 -0.21 -0.28 0.24 0.08 0.21 -0.14 0.23 0.03 0.22 7 6 -0.17 -0.07 -0.09 -0.14 -0.05 0.00 0.06 0.00 -0.14 8 1 -0.21 0.28 -0.24 -0.08 0.21 -0.14 0.23 -0.03 -0.22 9 8 0.18 0.02 0.06 0.13 0.01 0.01 -0.06 0.00 0.01 10 8 0.18 -0.02 -0.06 -0.13 0.01 0.01 -0.06 0.00 -0.01 11 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.05 -0.06 0.03 -0.05 -0.07 -0.03 -0.01 -0.10 0.01 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 19 1 0.05 0.06 -0.03 0.05 -0.07 -0.03 -0.01 0.10 -0.01 20 6 -0.09 0.00 0.05 0.06 0.00 -0.02 0.04 0.00 -0.01 21 1 0.24 -0.01 -0.11 -0.17 0.02 0.06 -0.10 0.01 0.05 22 1 0.19 -0.01 -0.02 -0.16 0.01 0.04 -0.09 0.00 0.02 23 1 -0.14 0.07 0.20 0.11 -0.04 -0.16 0.05 -0.03 -0.05 24 6 -0.09 0.00 -0.05 -0.06 0.00 -0.02 0.04 0.00 0.01 25 1 0.19 0.01 0.02 0.16 0.01 0.04 -0.09 0.00 -0.02 26 1 0.24 0.01 0.11 0.17 0.02 0.06 -0.10 -0.01 -0.05 27 1 -0.14 -0.07 -0.20 -0.11 -0.04 -0.16 0.05 0.03 0.05 49 50 51 A A A Frequencies -- 1412.6950 1444.3630 1491.1505 Red. masses -- 1.9969 1.6139 1.2182 Frc consts -- 2.3480 1.9837 1.5959 IR Inten -- 57.8965 0.7989 2.2503 Raman Activ -- 58.5714 1.6815 1.3994 Depolar (P) -- 0.0975 0.7500 0.7500 Depolar (U) -- 0.1778 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.09 0.00 0.00 0.00 -0.01 -0.01 -0.06 2 1 0.39 0.01 0.30 0.03 0.01 0.02 0.28 0.00 0.10 3 6 -0.03 0.01 0.09 0.00 0.00 0.00 -0.01 0.01 0.06 4 1 -0.39 0.01 0.30 0.03 -0.01 -0.02 0.28 0.00 -0.10 5 6 -0.09 -0.02 -0.10 -0.01 0.00 0.01 -0.05 0.00 -0.04 6 1 -0.22 0.12 -0.24 -0.02 0.06 -0.02 0.58 0.00 0.24 7 6 0.09 -0.02 -0.10 -0.01 0.00 -0.01 -0.05 0.00 0.04 8 1 0.22 0.12 -0.24 -0.02 -0.06 0.02 0.58 0.00 -0.24 9 8 -0.07 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.03 10 8 0.07 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.03 11 6 -0.03 0.02 0.05 0.02 -0.02 -0.01 0.00 0.00 0.00 12 6 0.03 0.02 0.05 0.02 0.02 0.01 0.00 0.00 0.00 13 8 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 15 8 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 16 6 0.02 0.02 -0.02 0.07 0.07 0.13 0.00 0.00 0.00 17 1 -0.12 -0.22 -0.10 -0.58 -0.20 -0.30 0.00 -0.01 0.00 18 6 -0.02 0.02 -0.02 0.07 -0.07 -0.13 0.00 0.00 0.00 19 1 0.12 -0.22 -0.10 -0.58 0.20 0.30 0.00 0.01 0.00 20 6 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.10 0.00 -0.05 0.01 0.00 0.00 0.05 -0.01 -0.02 22 1 0.09 -0.01 -0.02 0.01 -0.01 -0.01 0.06 0.00 -0.03 23 1 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 24 6 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 1 -0.09 -0.01 -0.02 0.01 0.01 0.01 0.06 0.00 0.03 26 1 -0.10 0.00 -0.05 0.01 0.00 0.00 0.05 0.01 0.02 27 1 0.03 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.02 52 53 54 A A A Frequencies -- 1526.6606 1537.6086 1624.9938 Red. masses -- 1.7614 1.9846 1.1904 Frc consts -- 2.4187 2.7645 1.8521 IR Inten -- 12.8317 12.0989 2.2829 Raman Activ -- 12.8331 16.1308 5.8568 Depolar (P) -- 0.2019 0.6724 0.7358 Depolar (U) -- 0.3359 0.8041 0.8478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.01 -0.03 0.00 -0.02 0.04 0.00 0.00 2 1 0.29 0.00 0.23 -0.06 0.02 -0.04 -0.08 0.00 -0.07 3 6 0.11 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 4 1 -0.29 0.00 0.23 0.06 0.02 -0.04 0.08 0.00 -0.07 5 6 -0.01 0.00 -0.09 -0.03 -0.03 -0.01 0.01 0.00 0.00 6 1 0.50 -0.03 0.16 0.52 0.10 0.18 0.06 0.01 0.02 7 6 0.01 0.00 -0.09 0.03 -0.03 -0.01 -0.01 0.00 0.00 8 1 -0.50 -0.03 0.16 -0.52 0.10 0.18 -0.06 0.01 0.02 9 8 0.02 0.01 0.04 0.01 0.01 0.03 0.03 0.00 0.02 10 8 -0.02 0.01 0.04 -0.01 0.01 0.03 -0.03 0.00 0.02 11 6 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.00 12 6 -0.01 0.00 -0.02 0.01 0.00 0.03 0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.01 0.00 0.00 15 8 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.00 0.00 16 6 -0.11 -0.02 0.00 0.19 0.03 0.01 -0.02 0.00 0.00 17 1 0.10 0.12 0.14 -0.16 -0.21 -0.25 0.00 0.01 0.02 18 6 0.11 -0.02 0.00 -0.19 0.03 0.01 0.02 0.00 0.00 19 1 -0.10 0.12 0.14 0.16 -0.21 -0.25 0.00 0.01 0.02 20 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.05 0.01 0.05 21 1 0.04 -0.02 0.01 0.02 -0.01 -0.01 0.30 0.06 -0.25 22 1 0.05 0.02 0.00 0.03 0.00 -0.02 0.31 -0.15 -0.22 23 1 -0.01 0.01 0.00 -0.01 0.00 0.01 0.12 -0.03 -0.37 24 6 0.01 0.00 -0.02 0.00 0.00 -0.01 0.05 0.01 0.05 25 1 -0.05 0.02 0.00 -0.03 0.00 -0.02 -0.31 -0.15 -0.22 26 1 -0.04 -0.02 0.01 -0.02 -0.01 -0.01 -0.30 0.06 -0.25 27 1 0.01 0.01 0.00 0.01 0.00 0.01 -0.12 -0.03 -0.37 55 56 57 A A A Frequencies -- 1625.3629 1676.2382 1676.6930 Red. masses -- 1.1723 1.0773 1.0703 Frc consts -- 1.8247 1.7834 1.7728 IR Inten -- 1.7237 13.1026 20.5469 Raman Activ -- 8.4232 37.2257 45.6561 Depolar (P) -- 0.7500 0.7500 0.4506 Depolar (U) -- 0.8571 0.8571 0.6213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.02 0.00 0.01 2 1 0.16 0.00 0.06 0.05 -0.01 0.02 -0.01 0.01 -0.01 3 6 -0.02 0.00 0.03 -0.01 0.00 0.02 -0.02 0.00 0.01 4 1 0.16 0.00 -0.06 0.05 0.01 -0.02 0.01 0.01 -0.01 5 6 -0.01 0.00 0.01 0.02 0.00 0.02 -0.01 0.00 -0.01 6 1 -0.03 0.01 0.00 -0.05 0.01 -0.02 0.06 0.01 0.02 7 6 -0.01 0.00 -0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 8 1 -0.03 -0.01 0.00 -0.05 -0.01 0.02 -0.06 0.01 0.02 9 8 0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 10 8 0.02 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.05 -0.01 -0.05 -0.03 -0.03 -0.02 0.03 0.03 0.02 21 1 -0.30 -0.06 0.25 -0.06 -0.14 0.26 0.07 0.14 -0.26 22 1 -0.30 0.16 0.22 0.38 0.24 0.24 -0.38 -0.25 -0.24 23 1 -0.12 0.03 0.36 0.07 0.28 -0.23 -0.07 -0.30 0.22 24 6 0.05 0.01 0.05 -0.03 0.03 0.02 -0.03 0.03 0.02 25 1 -0.30 -0.16 -0.22 0.38 -0.24 -0.24 0.38 -0.24 -0.24 26 1 -0.30 0.06 -0.25 -0.06 0.14 -0.26 -0.07 0.14 -0.26 27 1 -0.12 -0.03 -0.36 0.07 -0.28 0.23 0.07 -0.29 0.22 58 59 60 A A A Frequencies -- 1689.3459 1689.9567 1701.3759 Red. masses -- 1.0818 1.0583 2.0605 Frc consts -- 1.8189 1.7808 3.5142 IR Inten -- 34.0421 7.0618 148.8699 Raman Activ -- 23.3445 10.0337 6.6846 Depolar (P) -- 0.7500 0.7441 0.7500 Depolar (U) -- 0.8571 0.8533 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 0.00 0.00 -0.10 0.00 -0.13 2 1 0.07 0.01 0.03 0.01 0.01 0.01 0.47 -0.02 0.18 3 6 -0.02 0.00 0.02 0.01 0.00 0.00 -0.10 0.00 0.13 4 1 0.07 -0.01 -0.03 -0.01 0.01 0.01 0.47 0.02 -0.18 5 6 0.02 0.00 0.02 0.01 0.00 0.01 0.11 -0.01 0.09 6 1 -0.05 0.00 -0.01 -0.03 -0.01 -0.01 -0.25 0.02 -0.07 7 6 0.02 0.00 -0.02 -0.01 0.00 0.00 0.11 0.01 -0.09 8 1 -0.05 0.00 0.01 0.03 -0.01 -0.01 -0.25 -0.02 0.07 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.01 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 20 6 -0.02 0.03 -0.02 -0.02 0.03 -0.02 0.00 0.00 0.03 21 1 0.41 -0.19 0.20 0.40 -0.21 0.23 -0.02 0.13 -0.22 22 1 -0.13 0.13 0.14 -0.12 0.15 0.17 0.03 -0.16 -0.18 23 1 0.01 -0.42 -0.11 0.01 -0.41 -0.11 0.02 0.05 -0.04 24 6 -0.02 -0.03 0.02 0.02 0.03 -0.02 0.00 0.00 -0.03 25 1 -0.13 -0.13 -0.15 0.12 0.15 0.17 0.03 0.16 0.18 26 1 0.41 0.19 -0.20 -0.40 -0.20 0.22 -0.02 -0.13 0.22 27 1 0.01 0.43 0.11 -0.01 -0.41 -0.10 0.02 -0.05 0.04 61 62 63 A A A Frequencies -- 1716.7269 1957.0433 2043.1869 Red. masses -- 2.7008 12.2240 12.0956 Frc consts -- 4.6896 27.5846 29.7505 IR Inten -- 68.5091 748.6237 220.4147 Raman Activ -- 24.0235 12.2828 69.2847 Depolar (P) -- 0.3010 0.7500 0.1544 Depolar (U) -- 0.4628 0.8571 0.2675 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 0.06 0.00 0.00 -0.01 0.03 0.00 0.01 2 1 -0.29 0.02 -0.23 0.03 -0.02 0.01 -0.03 0.00 -0.01 3 6 -0.22 -0.01 0.06 0.00 0.00 0.01 -0.03 0.00 0.01 4 1 0.29 0.02 -0.23 0.03 0.02 -0.01 0.03 0.00 -0.01 5 6 -0.12 -0.01 -0.05 0.02 0.01 0.00 -0.03 0.00 -0.01 6 1 0.39 0.06 0.14 -0.01 -0.03 0.00 0.03 0.02 0.01 7 6 0.12 -0.01 -0.05 0.02 -0.01 0.00 0.03 0.00 -0.01 8 1 -0.39 0.06 0.14 -0.01 0.03 0.00 -0.03 0.02 0.01 9 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 10 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 11 6 -0.02 0.00 0.00 0.49 0.19 0.21 0.53 0.17 0.18 12 6 0.02 0.00 0.00 0.49 -0.19 -0.21 -0.53 0.17 0.18 13 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.02 14 8 -0.01 0.01 0.01 -0.33 0.11 0.12 0.31 -0.10 -0.10 15 8 0.01 0.01 0.01 -0.33 -0.11 -0.12 -0.31 -0.10 -0.10 16 6 -0.09 0.01 -0.01 -0.06 -0.01 -0.03 -0.05 -0.03 -0.03 17 1 0.03 -0.02 0.09 0.09 0.04 0.06 0.13 0.07 0.06 18 6 0.09 0.01 -0.01 -0.06 0.01 0.03 0.05 -0.03 -0.03 19 1 -0.03 -0.02 0.09 0.09 -0.04 -0.06 -0.13 0.07 0.06 20 6 0.01 -0.01 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.01 21 1 -0.06 -0.09 0.19 -0.06 -0.05 0.10 0.04 0.03 -0.06 22 1 -0.02 0.14 0.16 0.01 0.05 0.06 -0.01 -0.03 -0.04 23 1 -0.02 0.02 0.06 0.00 0.02 0.01 0.00 -0.01 0.00 24 6 -0.01 -0.01 -0.03 0.01 0.00 0.01 0.01 0.00 0.01 25 1 0.02 0.14 0.16 0.01 -0.05 -0.06 0.01 -0.03 -0.04 26 1 0.06 -0.09 0.19 -0.06 0.05 -0.10 -0.04 0.03 -0.06 27 1 0.02 0.02 0.06 0.00 -0.02 -0.01 0.00 -0.01 0.00 64 65 66 A A A Frequencies -- 3220.0356 3220.5003 3312.3802 Red. masses -- 1.0428 1.0429 1.0903 Frc consts -- 6.3704 6.3731 7.0481 IR Inten -- 29.9720 56.9112 30.0253 Raman Activ -- 10.9739 174.9258 22.7631 Depolar (P) -- 0.7500 0.0703 0.7465 Depolar (U) -- 0.8571 0.1313 0.8548 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 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 9 8 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.02 -0.03 -0.01 -0.02 0.03 -0.04 0.04 -0.02 21 1 0.05 0.20 0.09 -0.05 -0.20 -0.09 -0.08 -0.27 -0.14 22 1 0.07 -0.48 0.39 -0.07 0.48 -0.39 0.03 -0.24 0.19 23 1 -0.22 0.01 -0.09 0.22 -0.01 0.09 0.54 0.00 0.21 24 6 0.01 -0.02 0.03 0.01 -0.02 0.03 -0.04 -0.04 0.02 25 1 0.07 0.48 -0.39 0.07 0.48 -0.39 0.03 0.23 -0.18 26 1 0.05 -0.20 -0.09 0.05 -0.20 -0.09 -0.08 0.25 0.13 27 1 -0.22 -0.01 0.09 -0.22 -0.01 0.09 0.50 0.00 -0.20 67 68 69 A A A Frequencies -- 3312.4639 3355.3396 3355.4312 Red. masses -- 1.0903 1.1051 1.1051 Frc consts -- 7.0484 7.3302 7.3310 IR Inten -- 10.0528 7.9880 3.0878 Raman Activ -- 188.2243 4.6377 72.5665 Depolar (P) -- 0.4187 0.7329 0.6557 Depolar (U) -- 0.5902 0.8459 0.7921 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 1 0.00 0.00 -0.01 -0.02 0.00 0.04 0.01 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 -0.01 -0.02 0.00 -0.04 -0.01 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 9 8 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.04 -0.02 0.03 0.04 0.03 -0.04 -0.05 -0.03 21 1 -0.08 -0.25 -0.14 -0.12 -0.47 -0.23 0.15 0.58 0.28 22 1 0.03 -0.23 0.18 0.02 -0.05 0.05 -0.02 0.06 -0.06 23 1 0.50 0.00 0.20 -0.30 0.02 -0.12 0.37 -0.02 0.15 24 6 0.04 0.04 -0.02 0.04 -0.05 -0.03 0.03 -0.04 -0.03 25 1 -0.03 -0.24 0.19 0.02 0.06 -0.06 0.02 0.04 -0.05 26 1 0.08 -0.27 -0.14 -0.15 0.58 0.28 -0.12 0.47 0.23 27 1 -0.54 0.00 0.21 -0.37 -0.02 0.15 -0.30 -0.02 0.12 70 71 72 A A A Frequencies -- 3377.8672 3394.8377 3400.2960 Red. masses -- 1.0880 1.0936 1.0905 Frc consts -- 7.3139 7.4256 7.4289 IR Inten -- 3.0974 2.4939 4.7008 Raman Activ -- 33.8161 94.2721 0.5598 Depolar (P) -- 0.7500 0.1663 0.7500 Depolar (U) -- 0.8571 0.2852 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 0.03 -0.01 -0.05 0.01 0.00 -0.01 2 1 -0.33 0.07 0.60 -0.33 0.07 0.59 -0.06 0.01 0.12 3 6 0.03 0.01 0.05 -0.03 -0.01 -0.05 0.01 0.00 0.01 4 1 -0.33 -0.07 -0.60 0.33 0.07 0.59 -0.06 -0.01 -0.12 5 6 0.00 0.00 0.01 0.00 0.01 0.02 0.02 -0.02 -0.05 6 1 0.05 -0.05 -0.11 0.07 -0.07 -0.15 -0.26 0.26 0.58 7 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.02 0.02 0.05 8 1 0.05 0.05 0.11 -0.07 -0.07 -0.15 -0.26 -0.26 -0.58 9 8 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.06 0.01 0.07 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.06 -0.01 -0.07 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.03 0.01 0.00 0.02 0.01 0.00 0.01 0.00 22 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 23 1 0.02 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 26 1 0.01 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 27 1 0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 73 74 75 A A A Frequencies -- 3410.1625 3439.3326 3454.9714 Red. masses -- 1.0884 1.0910 1.0981 Frc consts -- 7.4577 7.6036 7.7226 IR Inten -- 9.2672 2.3689 6.2691 Raman Activ -- 46.8898 57.7260 111.2705 Depolar (P) -- 0.5101 0.7500 0.1250 Depolar (U) -- 0.6756 0.8571 0.2222 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 0.02 0.16 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.08 0.02 0.16 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.02 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.26 0.26 0.57 0.03 -0.04 -0.08 -0.03 0.03 0.06 7 6 -0.02 -0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.26 0.26 0.57 0.03 0.04 0.08 0.03 0.03 0.06 9 8 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.04 -0.01 -0.05 0.04 -0.01 -0.05 17 1 0.04 -0.01 -0.05 -0.41 0.08 0.56 -0.42 0.08 0.56 18 6 0.00 0.00 0.00 0.03 0.01 0.05 -0.04 -0.01 -0.05 19 1 -0.04 -0.01 -0.05 -0.41 -0.08 -0.56 0.42 0.08 0.56 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 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 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 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 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 212.06847 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1746.250913657.310744661.03985 X 1.00000 0.00000 0.00000 Y 0.00000 0.99969 -0.02491 Z 0.00000 0.02491 0.99969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04960 0.02368 0.01858 Rotational constants (GHZ): 1.03349 0.49346 0.38720 1 imaginary frequencies ignored. Zero-point vibrational energy 595863.1 (Joules/Mol) 142.41470 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.23 165.41 170.94 211.42 216.32 (Kelvin) 246.00 258.07 269.01 302.75 305.67 357.86 397.82 415.69 553.27 620.60 636.97 717.03 725.84 847.15 856.99 951.32 985.38 1082.58 1153.75 1171.21 1217.76 1218.04 1330.12 1387.94 1413.03 1426.78 1443.87 1487.58 1589.45 1599.24 1670.19 1708.61 1710.59 1719.80 1826.58 1826.84 1856.13 1867.52 1880.09 1903.49 1976.24 1992.56 2032.55 2078.11 2145.43 2196.52 2212.27 2338.00 2338.53 2411.73 2412.38 2430.59 2431.47 2447.90 2469.98 2815.75 2939.69 4632.91 4633.58 4765.77 4765.89 4827.58 4827.71 4859.99 4884.41 4892.26 4906.46 4948.43 4970.93 Zero-point correction= 0.226952 (Hartree/Particle) Thermal correction to Energy= 0.240367 Thermal correction to Enthalpy= 0.241311 Thermal correction to Gibbs Free Energy= 0.186709 Sum of electronic and zero-point Energies= -755.403775 Sum of electronic and thermal Energies= -755.390361 Sum of electronic and thermal Enthalpies= -755.389417 Sum of electronic and thermal Free Energies= -755.444018 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 150.832 49.533 114.919 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 31.765 Vibrational 149.055 43.572 41.195 Vibration 1 0.594 1.984 5.826 Vibration 2 0.608 1.937 3.183 Vibration 3 0.609 1.934 3.120 Vibration 4 0.617 1.906 2.711 Vibration 5 0.618 1.902 2.668 Vibration 6 0.626 1.878 2.425 Vibration 7 0.629 1.868 2.335 Vibration 8 0.632 1.858 2.258 Vibration 9 0.643 1.825 2.040 Vibration 10 0.643 1.822 2.023 Vibration 11 0.662 1.765 1.740 Vibration 12 0.678 1.717 1.555 Vibration 13 0.685 1.694 1.480 Vibration 14 0.753 1.503 1.021 Vibration 15 0.792 1.402 0.854 Vibration 16 0.802 1.377 0.818 Vibration 17 0.854 1.254 0.662 Vibration 18 0.860 1.240 0.647 Vibration 19 0.946 1.056 0.469 Vibration 20 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.131798D-85 -85.880091 -197.746217 Total V=0 0.323954D+19 18.510483 42.621962 Vib (Bot) 0.555927-100 -100.254982 -230.845628 Vib (Bot) 1 0.689076D+01 0.838267 1.930182 Vib (Bot) 2 0.177954D+01 0.250308 0.576355 Vib (Bot) 3 0.172051D+01 0.235656 0.542618 Vib (Bot) 4 0.138111D+01 0.140227 0.322884 Vib (Bot) 5 0.134851D+01 0.129854 0.299000 Vib (Bot) 6 0.117829D+01 0.071253 0.164067 Vib (Bot) 7 0.112002D+01 0.049224 0.113343 Vib (Bot) 8 0.107161D+01 0.030037 0.069163 Vib (Bot) 9 0.943719D+00 -0.025157 -0.057927 Vib (Bot) 10 0.933959D+00 -0.029672 -0.068323 Vib (Bot) 11 0.785172D+00 -0.105035 -0.241852 Vib (Bot) 12 0.696611D+00 -0.157009 -0.361528 Vib (Bot) 13 0.662282D+00 -0.178957 -0.412064 Vib (Bot) 14 0.468689D+00 -0.329115 -0.757815 Vib (Bot) 15 0.403530D+00 -0.394124 -0.907504 Vib (Bot) 16 0.389635D+00 -0.409342 -0.942544 Vib (Bot) 17 0.330269D+00 -0.481132 -1.107847 Vib (Bot) 18 0.324486D+00 -0.488804 -1.125513 Vib (Bot) 19 0.256519D+00 -0.590880 -1.360551 Vib (Bot) 20 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.136644D+05 4.135591 9.522551 Vib (V=0) 1 0.740888D+01 0.869753 2.002679 Vib (V=0) 2 0.234845D+01 0.370781 0.853755 Vib (V=0) 3 0.229169D+01 0.360155 0.829288 Vib (V=0) 4 0.196883D+01 0.294207 0.677438 Vib (V=0) 5 0.193822D+01 0.287403 0.661771 Vib (V=0) 6 0.177999D+01 0.250418 0.576608 Vib (V=0) 7 0.172655D+01 0.237180 0.546128 Vib (V=0) 8 0.168252D+01 0.225960 0.520292 Vib (V=0) 9 0.156799D+01 0.195344 0.449795 Vib (V=0) 10 0.155938D+01 0.192951 0.444286 Vib (V=0) 11 0.143086D+01 0.155596 0.358274 Vib (V=0) 12 0.135748D+01 0.132733 0.305628 Vib (V=0) 13 0.132983D+01 0.123796 0.285051 Vib (V=0) 14 0.118532D+01 0.073837 0.170017 Vib (V=0) 15 0.114252D+01 0.057865 0.133240 Vib (V=0) 16 0.113389D+01 0.054571 0.125654 Vib (V=0) 17 0.109923D+01 0.041089 0.094611 Vib (V=0) 18 0.109606D+01 0.039836 0.091725 Vib (V=0) 19 0.106196D+01 0.026109 0.060119 Vib (V=0) 20 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121386D+09 8.084169 18.614488 Rotational 0.195309D+07 6.290722 14.484923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003229 -0.000004244 0.000001996 2 1 -0.000000327 0.000000179 0.000000456 3 6 0.000002814 -0.000004477 -0.000001470 4 1 0.000000204 0.000000430 -0.000000350 5 6 -0.000003592 0.000003024 -0.000005966 6 1 -0.000003148 0.000001023 -0.000001262 7 6 0.000007139 -0.000000910 0.000004088 8 1 0.000002719 0.000000812 -0.000001153 9 8 -0.000015252 0.000009086 -0.000005310 10 8 0.000013978 0.000005655 0.000005378 11 6 -0.000025087 0.000009332 0.000013304 12 6 0.000037349 0.000008024 0.000016320 13 8 -0.000002271 0.000007413 0.000008020 14 8 -0.000033163 -0.000006439 -0.000013114 15 8 0.000031493 -0.000009992 -0.000013671 16 6 -0.000012037 -0.000003910 0.000002914 17 1 0.000000919 0.000001022 -0.000002036 18 6 0.000005412 -0.000006241 -0.000001932 19 1 0.000000224 0.000002486 -0.000002838 20 6 -0.000009138 -0.000006218 -0.000003331 21 1 0.000000417 0.000000359 0.000002074 22 1 -0.000001665 -0.000000088 0.000000270 23 1 -0.000000993 -0.000001069 -0.000001954 24 6 0.000005582 -0.000005091 -0.000001381 25 1 0.000002312 -0.000001258 -0.000001724 26 1 -0.000001990 0.000002660 0.000002082 27 1 0.000001328 -0.000001566 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037349 RMS 0.000009056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030249 RMS 0.000003648 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. ITU= 0 Eigenvalues --- -0.04410 0.00026 0.00070 0.00142 0.00242 Eigenvalues --- 0.00257 0.00557 0.00846 0.00928 0.00947 Eigenvalues --- 0.01372 0.01451 0.01729 0.01783 0.01861 Eigenvalues --- 0.01865 0.02228 0.02265 0.03172 0.03448 Eigenvalues --- 0.03551 0.03806 0.04173 0.04441 0.04580 Eigenvalues --- 0.04657 0.04750 0.04812 0.05200 0.05314 Eigenvalues --- 0.05822 0.06140 0.06548 0.06940 0.07486 Eigenvalues --- 0.08621 0.10497 0.10662 0.11495 0.11594 Eigenvalues --- 0.12077 0.13039 0.13848 0.14436 0.15132 Eigenvalues --- 0.16056 0.16716 0.18407 0.19994 0.20744 Eigenvalues --- 0.21476 0.28448 0.29688 0.31798 0.32992 Eigenvalues --- 0.34384 0.35095 0.36472 0.36836 0.37495 Eigenvalues --- 0.37543 0.39169 0.39262 0.40082 0.40491 Eigenvalues --- 0.40681 0.40900 0.41682 0.41713 0.41845 Eigenvalues --- 0.43799 0.46832 0.53970 0.83516 0.83801 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D11 D5 1 -0.51630 -0.51627 -0.16630 0.16629 -0.14952 D14 D33 D18 R25 R2 1 0.14952 -0.13527 0.13526 0.13376 -0.11762 Angle between quadratic step and forces= 82.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009211 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02375 0.00000 0.00000 0.00000 0.00000 2.02375 R2 2.60640 0.00001 0.00000 0.00002 0.00002 2.60641 R3 2.61635 0.00000 0.00000 0.00001 0.00001 2.61636 R4 2.02375 0.00000 0.00000 0.00000 0.00000 2.02375 R5 2.61636 0.00000 0.00000 0.00000 0.00000 2.61636 R6 2.01954 0.00000 0.00000 0.00000 0.00000 2.01954 R7 2.57908 -0.00001 0.00000 -0.00001 -0.00001 2.57907 R8 4.07816 0.00000 0.00000 -0.00002 -0.00002 4.07814 R9 2.01954 0.00000 0.00000 0.00000 0.00000 2.01954 R10 2.57910 -0.00001 0.00000 -0.00003 -0.00003 2.57907 R11 4.07809 0.00000 0.00000 0.00005 0.00005 4.07814 R12 2.74245 0.00001 0.00000 0.00003 0.00003 2.74248 R13 2.74245 0.00001 0.00000 0.00003 0.00003 2.74248 R14 2.63116 0.00000 0.00000 0.00000 0.00000 2.63116 R15 2.25765 0.00003 0.00000 0.00004 0.00004 2.25769 R16 2.79544 0.00000 0.00000 -0.00002 -0.00002 2.79542 R17 5.54118 0.00000 0.00000 -0.00010 -0.00010 5.54108 R18 2.63119 -0.00001 0.00000 -0.00003 -0.00003 2.63116 R19 2.25765 0.00003 0.00000 0.00004 0.00004 2.25769 R20 2.79545 -0.00001 0.00000 -0.00002 -0.00002 2.79542 R21 5.54105 0.00001 0.00000 0.00002 0.00002 5.54108 R22 4.40543 0.00000 0.00000 0.00005 0.00005 4.40549 R23 4.40569 -0.00001 0.00000 -0.00021 -0.00021 4.40549 R24 2.01611 0.00000 0.00000 0.00000 0.00000 2.01611 R25 2.62549 0.00000 0.00000 -0.00002 -0.00002 2.62547 R26 6.78968 0.00000 0.00000 0.00014 0.00014 6.78982 R27 2.01611 0.00000 0.00000 0.00000 0.00000 2.01611 R28 6.78987 0.00000 0.00000 -0.00005 -0.00005 6.78983 R29 2.03241 0.00000 0.00000 0.00000 0.00000 2.03240 R30 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R31 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 R32 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R33 2.03241 0.00000 0.00000 -0.00001 -0.00001 2.03240 R34 2.03503 0.00000 0.00000 0.00000 0.00000 2.03503 A1 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 A2 2.08470 0.00000 0.00000 -0.00001 -0.00001 2.08469 A3 2.12101 0.00000 0.00000 0.00001 0.00001 2.12102 A4 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 A5 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A6 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A7 2.09578 0.00000 0.00000 0.00001 0.00001 2.09579 A8 2.19192 0.00000 0.00000 0.00001 0.00001 2.19193 A9 1.71747 0.00000 0.00000 0.00003 0.00003 1.71750 A10 1.90907 0.00000 0.00000 -0.00002 -0.00002 1.90905 A11 1.51122 0.00000 0.00000 -0.00003 -0.00003 1.51118 A12 1.85086 0.00000 0.00000 0.00000 0.00000 1.85086 A13 2.09578 0.00000 0.00000 0.00001 0.00001 2.09579 A14 2.19191 0.00000 0.00000 0.00002 0.00002 2.19193 A15 1.71748 0.00000 0.00000 0.00002 0.00002 1.71750 A16 1.90905 0.00000 0.00000 0.00000 0.00000 1.90905 A17 1.51121 0.00000 0.00000 -0.00002 -0.00002 1.51118 A18 1.85094 0.00000 0.00000 -0.00008 -0.00008 1.85086 A19 2.12185 0.00000 0.00000 0.00003 0.00003 2.12188 A20 2.12186 0.00000 0.00000 0.00002 0.00002 2.12188 A21 2.12346 0.00000 0.00000 -0.00001 -0.00001 2.12345 A22 1.85660 0.00000 0.00000 -0.00002 -0.00002 1.85658 A23 2.16082 0.00000 0.00000 -0.00008 -0.00008 2.16075 A24 2.30305 0.00001 0.00000 0.00003 0.00003 2.30309 A25 2.12344 0.00000 0.00000 0.00001 0.00001 2.12345 A26 1.85658 0.00000 0.00000 0.00000 0.00000 1.85658 A27 2.16074 0.00000 0.00000 0.00001 0.00001 2.16075 A28 2.30309 0.00000 0.00000 -0.00001 -0.00001 2.30309 A29 1.93369 0.00000 0.00000 0.00001 0.00001 1.93370 A30 1.69245 0.00000 0.00000 -0.00007 -0.00007 1.69238 A31 1.56153 0.00000 0.00000 0.00002 0.00002 1.56155 A32 1.91039 0.00000 0.00000 0.00002 0.00002 1.91041 A33 0.87872 0.00000 0.00000 -0.00001 -0.00001 0.87871 A34 2.08294 0.00000 0.00000 -0.00001 -0.00001 2.08294 A35 1.88086 0.00000 0.00000 0.00001 0.00001 1.88087 A36 2.20703 0.00000 0.00000 0.00001 0.00001 2.20704 A37 1.61660 0.00000 0.00000 0.00005 0.00005 1.61665 A38 2.41329 0.00000 0.00000 -0.00004 -0.00004 2.41325 A39 1.69238 0.00000 0.00000 0.00000 0.00000 1.69238 A40 1.91041 0.00000 0.00000 0.00000 0.00000 1.91041 A41 1.56153 0.00000 0.00000 0.00003 0.00003 1.56155 A42 0.87875 0.00000 0.00000 -0.00003 -0.00003 0.87871 A43 1.88087 0.00000 0.00000 0.00000 0.00000 1.88087 A44 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 A45 2.20705 0.00000 0.00000 -0.00001 -0.00001 2.20704 A46 2.41327 0.00000 0.00000 -0.00002 -0.00002 2.41325 A47 1.61663 0.00000 0.00000 0.00002 0.00002 1.61665 A48 1.93356 0.00000 0.00000 0.00000 0.00000 1.93356 A49 1.92614 0.00000 0.00000 -0.00001 -0.00001 1.92613 A50 1.83128 0.00000 0.00000 0.00001 0.00001 1.83129 A51 1.93792 0.00000 0.00000 0.00001 0.00001 1.93793 A52 1.91745 0.00000 0.00000 -0.00001 -0.00001 1.91744 A53 1.91464 0.00000 0.00000 0.00001 0.00001 1.91465 A54 2.03296 0.00000 0.00000 0.00003 0.00003 2.03298 A55 0.74047 0.00000 0.00000 0.00001 0.00001 0.74048 A56 2.28691 0.00000 0.00000 -0.00006 -0.00006 2.28685 A57 1.62241 0.00000 0.00000 0.00002 0.00002 1.62243 A58 1.92611 0.00000 0.00000 0.00002 0.00002 1.92613 A59 1.93359 0.00000 0.00000 -0.00003 -0.00003 1.93356 A60 1.83129 0.00000 0.00000 0.00000 0.00000 1.83129 A61 1.93792 0.00000 0.00000 0.00001 0.00001 1.93793 A62 1.91466 0.00000 0.00000 -0.00001 -0.00001 1.91465 A63 1.91743 0.00000 0.00000 0.00001 0.00001 1.91744 A64 2.03304 0.00000 0.00000 -0.00006 -0.00006 2.03298 A65 0.74050 0.00001 0.00000 -0.00002 -0.00002 0.74048 A66 2.28693 0.00000 0.00000 -0.00008 -0.00008 2.28685 A67 1.62246 0.00000 0.00000 -0.00004 -0.00004 1.62243 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 2.97639 0.00000 0.00000 0.00005 0.00005 2.97644 D3 -2.97651 0.00000 0.00000 0.00007 0.00007 -2.97644 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 2.78537 0.00000 0.00000 -0.00001 -0.00001 2.78536 D6 0.12579 0.00000 0.00000 0.00000 0.00000 0.12579 D7 -1.91100 0.00000 0.00000 -0.00003 -0.00003 -1.91103 D8 -0.52311 0.00000 0.00000 -0.00003 -0.00003 -0.52314 D9 3.10049 0.00000 0.00000 -0.00002 -0.00002 3.10048 D10 1.06370 0.00000 0.00000 -0.00005 -0.00005 1.06365 D11 0.52313 0.00000 0.00000 0.00000 0.00000 0.52314 D12 -3.10058 0.00000 0.00000 0.00010 0.00010 -3.10048 D13 -1.06367 0.00000 0.00000 0.00002 0.00002 -1.06365 D14 -2.78536 0.00000 0.00000 0.00000 0.00000 -2.78536 D15 -0.12589 0.00000 0.00000 0.00010 0.00010 -0.12579 D16 1.91102 0.00000 0.00000 0.00002 0.00002 1.91103 D17 -0.16143 0.00000 0.00000 -0.00008 -0.00008 -0.16150 D18 -2.86380 0.00000 0.00000 -0.00007 -0.00007 -2.86387 D19 1.81308 0.00000 0.00000 -0.00003 -0.00003 1.81305 D20 1.03776 0.00000 0.00000 -0.00005 -0.00005 1.03771 D21 -0.91118 0.00000 0.00000 -0.00005 -0.00005 -0.91122 D22 3.12361 0.00000 0.00000 -0.00005 -0.00005 3.12356 D23 1.48557 0.00000 0.00000 -0.00006 -0.00006 1.48551 D24 3.13068 0.00000 0.00000 -0.00004 -0.00004 3.13064 D25 1.18174 0.00000 0.00000 -0.00004 -0.00004 1.18171 D26 -1.06666 0.00000 0.00000 -0.00004 -0.00004 -1.06670 D27 -2.70470 0.00000 0.00000 -0.00005 -0.00005 -2.70475 D28 -1.24670 0.00000 0.00000 -0.00007 -0.00007 -1.24677 D29 3.08754 0.00000 0.00000 -0.00007 -0.00007 3.08748 D30 0.83914 0.00000 0.00000 -0.00007 -0.00007 0.83907 D31 -0.79889 0.00000 0.00000 -0.00008 -0.00008 -0.79898 D32 0.16167 0.00000 0.00000 -0.00017 -0.00017 0.16150 D33 2.86395 0.00000 0.00000 -0.00008 -0.00008 2.86387 D34 -1.81291 0.00000 0.00000 -0.00013 -0.00013 -1.81305 D35 -1.03762 0.00000 0.00000 -0.00009 -0.00009 -1.03771 D36 -3.12348 0.00000 0.00000 -0.00008 -0.00008 -3.12356 D37 0.91132 0.00000 0.00000 -0.00010 -0.00010 0.91122 D38 -1.48548 0.00000 0.00000 -0.00003 -0.00003 -1.48551 D39 -3.13055 0.00000 0.00000 -0.00009 -0.00009 -3.13064 D40 1.06678 0.00000 0.00000 -0.00008 -0.00008 1.06670 D41 -1.18160 0.00000 0.00000 -0.00011 -0.00011 -1.18171 D42 2.70478 0.00000 0.00000 -0.00003 -0.00003 2.70475 D43 1.24686 0.00000 0.00000 -0.00009 -0.00009 1.24677 D44 -0.83900 0.00000 0.00000 -0.00008 -0.00008 -0.83907 D45 -3.08738 0.00000 0.00000 -0.00010 -0.00010 -3.08748 D46 0.79900 0.00000 0.00000 -0.00003 -0.00003 0.79898 D47 -1.11295 0.00000 0.00000 0.00014 0.00014 -1.11281 D48 1.04064 0.00000 0.00000 0.00014 0.00014 1.04078 D49 3.10896 0.00000 0.00000 0.00014 0.00014 3.10910 D50 -1.04111 0.00000 0.00000 0.00033 0.00033 -1.04078 D51 1.11248 0.00000 0.00000 0.00033 0.00033 1.11281 D52 -3.10944 0.00000 0.00000 0.00034 0.00034 -3.10910 D53 -2.98459 0.00000 0.00000 -0.00002 -0.00002 -2.98461 D54 0.16822 0.00000 0.00000 -0.00001 -0.00001 0.16821 D55 2.26689 0.00000 0.00000 0.00007 0.00007 2.26695 D56 1.87312 0.00000 0.00000 -0.00001 -0.00001 1.87311 D57 -2.78121 0.00000 0.00000 -0.00003 -0.00003 -2.78124 D58 -0.10000 0.00000 0.00000 -0.00001 -0.00001 -0.10000 D59 -1.25564 0.00000 0.00000 0.00000 0.00000 -1.25563 D60 0.37322 0.00000 0.00000 -0.00002 -0.00002 0.37320 D61 3.05443 0.00000 0.00000 0.00001 0.00001 3.05444 D62 -2.09666 0.00000 0.00000 -0.00007 -0.00007 -2.09673 D63 2.98458 0.00000 0.00000 0.00003 0.00003 2.98461 D64 -0.16823 0.00000 0.00000 0.00002 0.00002 -0.16821 D65 -2.26701 0.00000 0.00000 0.00006 0.00006 -2.26695 D66 -1.87309 0.00000 0.00000 -0.00003 -0.00003 -1.87311 D67 0.10003 0.00000 0.00000 -0.00003 -0.00003 0.10000 D68 2.78129 0.00000 0.00000 -0.00006 -0.00006 2.78124 D69 1.25566 0.00000 0.00000 -0.00003 -0.00003 1.25563 D70 -3.05441 0.00000 0.00000 -0.00003 -0.00003 -3.05444 D71 -0.37315 0.00000 0.00000 -0.00006 -0.00006 -0.37320 D72 2.09646 0.00000 0.00000 0.00027 0.00027 2.09673 D73 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D74 -1.82179 0.00000 0.00000 0.00009 0.00009 -1.82169 D75 1.82212 0.00000 0.00000 0.00012 0.00012 1.82224 D76 -0.90134 0.00000 0.00000 0.00014 0.00014 -0.90120 D77 1.82167 0.00000 0.00000 0.00002 0.00002 1.82169 D78 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D79 -2.63930 0.00000 0.00000 0.00005 0.00005 -2.63925 D80 0.92043 0.00000 0.00000 0.00007 0.00007 0.92049 D81 -1.82228 0.00000 0.00000 0.00005 0.00005 -1.82224 D82 2.63921 0.00000 0.00000 0.00005 0.00005 2.63925 D83 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D84 -2.72353 0.00000 0.00000 0.00009 0.00009 -2.72344 D85 0.90108 0.00000 0.00000 0.00013 0.00013 0.90120 D86 -0.92062 0.00000 0.00000 0.00012 0.00012 -0.92049 D87 2.72328 0.00000 0.00000 0.00015 0.00015 2.72344 D88 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D89 2.99339 0.00000 0.00000 0.00007 0.00007 2.99346 D90 -0.55656 0.00000 0.00000 -0.00002 -0.00002 -0.55658 D91 -1.76905 0.00000 0.00000 0.00005 0.00005 -1.76900 D92 0.96418 0.00000 0.00000 -0.00004 -0.00004 0.96414 D93 1.70570 0.00000 0.00000 -0.00001 -0.00001 1.70568 D94 -1.84426 0.00000 0.00000 -0.00010 -0.00010 -1.84436 D95 -2.99343 0.00000 0.00000 -0.00003 -0.00003 -2.99346 D96 0.55635 0.00000 0.00000 0.00023 0.00023 0.55658 D97 -1.70562 0.00000 0.00000 -0.00006 -0.00006 -1.70568 D98 1.84416 0.00000 0.00000 0.00020 0.00020 1.84436 D99 1.76904 0.00000 0.00000 -0.00004 -0.00004 1.76900 D100 -0.96436 0.00000 0.00000 0.00022 0.00022 -0.96414 D101 0.06371 0.00000 0.00000 -0.00034 -0.00034 0.06337 D102 -0.30718 0.00000 0.00000 -0.00044 -0.00044 -0.30762 D103 0.05573 0.00000 0.00000 -0.00023 -0.00023 0.05550 D104 -2.08308 0.00000 0.00000 -0.00033 -0.00033 -2.08341 D105 -2.45396 0.00000 0.00000 -0.00043 -0.00043 -2.45440 D106 -2.09106 0.00000 0.00000 -0.00022 -0.00022 -2.09127 D107 2.07901 0.00000 0.00000 -0.00034 -0.00034 2.07868 D108 1.70813 0.00000 0.00000 -0.00044 -0.00044 1.70769 D109 2.07104 0.00000 0.00000 -0.00022 -0.00022 2.07081 D110 -0.06337 0.00000 0.00000 0.00001 0.00001 -0.06337 D111 0.30759 0.00000 0.00000 0.00003 0.00003 0.30762 D112 -0.05549 0.00000 0.00000 -0.00001 -0.00001 -0.05550 D113 2.08340 0.00000 0.00000 0.00002 0.00002 2.08341 D114 2.45436 0.00000 0.00000 0.00003 0.00003 2.45440 D115 2.09128 0.00000 0.00000 -0.00001 -0.00001 2.09127 D116 -2.07870 0.00000 0.00000 0.00002 0.00002 -2.07868 D117 -1.70773 0.00000 0.00000 0.00004 0.00004 -1.70769 D118 -2.07081 0.00000 0.00000 0.00000 0.00000 -2.07081 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-5.451102D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0709 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3792 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3845 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0709 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3845 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0687 -DE/DX = 0.0 ! ! R7 R(5,10) 1.3648 -DE/DX = 0.0 ! ! R8 R(5,18) 2.1581 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0687 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3648 -DE/DX = 0.0 ! ! R11 R(7,16) 2.158 -DE/DX = 0.0 ! ! R12 R(9,24) 1.4512 -DE/DX = 0.0 ! ! R13 R(10,20) 1.4512 -DE/DX = 0.0 ! ! R14 R(11,13) 1.3923 -DE/DX = 0.0 ! ! R15 R(11,15) 1.1947 -DE/DX = 0.0 ! ! R16 R(11,16) 1.4793 -DE/DX = 0.0 ! ! R17 R(11,26) 2.9323 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3924 -DE/DX = 0.0 ! ! R19 R(12,14) 1.1947 -DE/DX = 0.0 ! ! R20 R(12,18) 1.4793 -DE/DX = 0.0 ! ! R21 R(12,21) 2.9322 -DE/DX = 0.0 ! ! R22 R(14,21) 2.3313 -DE/DX = 0.0 ! ! R23 R(15,26) 2.3314 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0669 -DE/DX = 0.0 ! ! R25 R(16,18) 1.3894 -DE/DX = 0.0 ! ! R26 R(16,26) 3.5929 -DE/DX = 0.0 ! ! R27 R(18,19) 1.0669 -DE/DX = 0.0 ! ! R28 R(18,21) 3.593 -DE/DX = 0.0 ! ! R29 R(20,21) 1.0755 -DE/DX = 0.0 ! ! R30 R(20,22) 1.0823 -DE/DX = 0.0 ! ! R31 R(20,23) 1.0769 -DE/DX = 0.0 ! ! R32 R(24,25) 1.0823 -DE/DX = 0.0 ! ! R33 R(24,26) 1.0755 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3567 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.4447 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.5249 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3567 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.5253 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.4442 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0791 -DE/DX = 0.0 ! ! A8 A(1,5,10) 125.5879 -DE/DX = 0.0 ! ! A9 A(1,5,18) 98.4038 -DE/DX = 0.0 ! ! A10 A(6,5,10) 109.3818 -DE/DX = 0.0 ! ! A11 A(6,5,18) 86.5864 -DE/DX = 0.0 ! ! A12 A(10,5,18) 106.0465 -DE/DX = 0.0 ! ! A13 A(3,7,8) 120.0792 -DE/DX = 0.0 ! ! A14 A(3,7,9) 125.5869 -DE/DX = 0.0 ! ! A15 A(3,7,16) 98.4045 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.3805 -DE/DX = 0.0 ! ! A17 A(8,7,16) 86.5858 -DE/DX = 0.0 ! ! A18 A(9,7,16) 106.0513 -DE/DX = 0.0 ! ! A19 A(7,9,24) 121.5733 -DE/DX = 0.0 ! ! A20 A(5,10,20) 121.5735 -DE/DX = 0.0 ! ! A21 A(13,11,15) 121.6654 -DE/DX = 0.0 ! ! A22 A(13,11,16) 106.3754 -DE/DX = 0.0 ! ! A23 A(13,11,26) 123.8061 -DE/DX = 0.0 ! ! A24 A(15,11,16) 131.9553 -DE/DX = 0.0 ! ! A25 A(13,12,14) 121.6644 -DE/DX = 0.0 ! ! A26 A(13,12,18) 106.3742 -DE/DX = 0.0 ! ! A27 A(13,12,21) 123.8012 -DE/DX = 0.0 ! ! A28 A(14,12,18) 131.9574 -DE/DX = 0.0 ! ! A29 A(11,13,12) 110.7921 -DE/DX = 0.0 ! ! A30 A(7,16,11) 96.9704 -DE/DX = 0.0 ! ! A31 A(7,16,17) 89.4694 -DE/DX = 0.0 ! ! A32 A(7,16,18) 109.457 -DE/DX = 0.0 ! ! A33 A(7,16,26) 50.347 -DE/DX = 0.0 ! ! A34 A(11,16,17) 119.3438 -DE/DX = 0.0 ! ! A35 A(11,16,18) 107.7654 -DE/DX = 0.0 ! ! A36 A(17,16,18) 126.4536 -DE/DX = 0.0 ! ! A37 A(17,16,26) 92.6244 -DE/DX = 0.0 ! ! A38 A(18,16,26) 138.2715 -DE/DX = 0.0 ! ! A39 A(5,18,12) 96.9661 -DE/DX = 0.0 ! ! A40 A(5,18,16) 109.4584 -DE/DX = 0.0 ! ! A41 A(5,18,19) 89.4688 -DE/DX = 0.0 ! ! A42 A(5,18,21) 50.3485 -DE/DX = 0.0 ! ! A43 A(12,18,16) 107.7662 -DE/DX = 0.0 ! ! A44 A(12,18,19) 119.3437 -DE/DX = 0.0 ! ! A45 A(16,18,19) 126.4544 -DE/DX = 0.0 ! ! A46 A(16,18,21) 138.2704 -DE/DX = 0.0 ! ! A47 A(19,18,21) 92.6259 -DE/DX = 0.0 ! ! A48 A(10,20,21) 110.785 -DE/DX = 0.0 ! ! A49 A(10,20,22) 110.3598 -DE/DX = 0.0 ! ! A50 A(10,20,23) 104.9248 -DE/DX = 0.0 ! ! A51 A(21,20,22) 111.0346 -DE/DX = 0.0 ! ! A52 A(21,20,23) 109.8618 -DE/DX = 0.0 ! ! A53 A(22,20,23) 109.7009 -DE/DX = 0.0 ! ! A54 A(12,21,20) 116.4797 -DE/DX = 0.0 ! ! A55 A(14,21,18) 42.4257 -DE/DX = 0.0 ! ! A56 A(14,21,20) 131.0305 -DE/DX = 0.0 ! ! A57 A(18,21,20) 92.957 -DE/DX = 0.0 ! ! A58 A(9,24,25) 110.3581 -DE/DX = 0.0 ! ! A59 A(9,24,26) 110.7868 -DE/DX = 0.0 ! ! A60 A(9,24,27) 104.9252 -DE/DX = 0.0 ! ! A61 A(25,24,26) 111.0345 -DE/DX = 0.0 ! ! A62 A(25,24,27) 109.7018 -DE/DX = 0.0 ! ! A63 A(26,24,27) 109.8604 -DE/DX = 0.0 ! ! A64 A(11,26,24) 116.4847 -DE/DX = 0.0 ! ! A65 A(15,26,16) 42.4275 -DE/DX = 0.0 ! ! A66 A(15,26,24) 131.0316 -DE/DX = 0.0 ! ! A67 A(16,26,24) 92.9603 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0029 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 170.5347 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -170.5415 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.004 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 159.5901 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) 7.2072 -DE/DX = 0.0 ! ! D7 D(2,1,5,18) -109.4925 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -29.9719 -DE/DX = 0.0 ! ! D9 D(3,1,5,10) 177.6452 -DE/DX = 0.0 ! ! D10 D(3,1,5,18) 60.9456 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 29.9734 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -177.6499 -DE/DX = 0.0 ! ! D13 D(1,3,7,16) -60.9437 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -159.5897 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) -7.213 -DE/DX = 0.0 ! ! D16 D(4,3,7,16) 109.4932 -DE/DX = 0.0 ! ! D17 D(1,5,10,20) -9.249 -DE/DX = 0.0 ! ! D18 D(6,5,10,20) -164.0836 -DE/DX = 0.0 ! ! D19 D(18,5,10,20) 103.8816 -DE/DX = 0.0 ! ! D20 D(1,5,18,12) 59.4591 -DE/DX = 0.0 ! ! D21 D(1,5,18,16) -52.2067 -DE/DX = 0.0 ! ! D22 D(1,5,18,19) 178.9694 -DE/DX = 0.0 ! ! D23 D(1,5,18,21) 85.1168 -DE/DX = 0.0 ! ! D24 D(6,5,18,12) 179.3747 -DE/DX = 0.0 ! ! D25 D(6,5,18,16) 67.7089 -DE/DX = 0.0 ! ! D26 D(6,5,18,19) -61.115 -DE/DX = 0.0 ! ! D27 D(6,5,18,21) -154.9676 -DE/DX = 0.0 ! ! D28 D(10,5,18,12) -71.4309 -DE/DX = 0.0 ! ! D29 D(10,5,18,16) 176.9033 -DE/DX = 0.0 ! ! D30 D(10,5,18,19) 48.0794 -DE/DX = 0.0 ! ! D31 D(10,5,18,21) -45.7732 -DE/DX = 0.0 ! ! D32 D(3,7,9,24) 9.2631 -DE/DX = 0.0 ! ! D33 D(8,7,9,24) 164.0923 -DE/DX = 0.0 ! ! D34 D(16,7,9,24) -103.8722 -DE/DX = 0.0 ! ! D35 D(3,7,16,11) -59.4515 -DE/DX = 0.0 ! ! D36 D(3,7,16,17) -178.9623 -DE/DX = 0.0 ! ! D37 D(3,7,16,18) 52.2149 -DE/DX = 0.0 ! ! D38 D(3,7,16,26) -85.1119 -DE/DX = 0.0 ! ! D39 D(8,7,16,11) -179.3671 -DE/DX = 0.0 ! ! D40 D(8,7,16,17) 61.1221 -DE/DX = 0.0 ! ! D41 D(8,7,16,18) -67.7007 -DE/DX = 0.0 ! ! D42 D(8,7,16,26) 154.9725 -DE/DX = 0.0 ! ! D43 D(9,7,16,11) 71.4399 -DE/DX = 0.0 ! ! D44 D(9,7,16,17) -48.0709 -DE/DX = 0.0 ! ! D45 D(9,7,16,18) -176.8937 -DE/DX = 0.0 ! ! D46 D(9,7,16,26) 45.7795 -DE/DX = 0.0 ! ! D47 D(7,9,24,25) -63.7672 -DE/DX = 0.0 ! ! D48 D(7,9,24,26) 59.6243 -DE/DX = 0.0 ! ! D49 D(7,9,24,27) 178.1304 -DE/DX = 0.0 ! ! D50 D(5,10,20,21) -59.6512 -DE/DX = 0.0 ! ! D51 D(5,10,20,22) 63.7403 -DE/DX = 0.0 ! ! D52 D(5,10,20,23) -178.1578 -DE/DX = 0.0 ! ! D53 D(15,11,13,12) -171.0043 -DE/DX = 0.0 ! ! D54 D(16,11,13,12) 9.6384 -DE/DX = 0.0 ! ! D55 D(26,11,13,12) 129.8832 -DE/DX = 0.0 ! ! D56 D(13,11,16,7) 107.3219 -DE/DX = 0.0 ! ! D57 D(13,11,16,17) -159.3514 -DE/DX = 0.0 ! ! D58 D(13,11,16,18) -5.7294 -DE/DX = 0.0 ! ! D59 D(15,11,16,7) -71.9426 -DE/DX = 0.0 ! ! D60 D(15,11,16,17) 21.3841 -DE/DX = 0.0 ! ! D61 D(15,11,16,18) 175.0061 -DE/DX = 0.0 ! ! D62 D(13,11,26,24) -120.1295 -DE/DX = 0.0 ! ! D63 D(14,12,13,11) 171.0041 -DE/DX = 0.0 ! ! D64 D(18,12,13,11) -9.639 -DE/DX = 0.0 ! ! D65 D(21,12,13,11) -129.8902 -DE/DX = 0.0 ! ! D66 D(13,12,18,5) -107.32 -DE/DX = 0.0 ! ! D67 D(13,12,18,16) 5.7314 -DE/DX = 0.0 ! ! D68 D(13,12,18,19) 159.3564 -DE/DX = 0.0 ! ! D69 D(14,12,18,5) 71.9439 -DE/DX = 0.0 ! ! D70 D(14,12,18,16) -175.0047 -DE/DX = 0.0 ! ! D71 D(14,12,18,19) -21.3797 -DE/DX = 0.0 ! ! D72 D(13,12,21,20) 120.1183 -DE/DX = 0.0 ! ! D73 D(7,16,18,5) -0.0052 -DE/DX = 0.0 ! ! D74 D(7,16,18,12) -104.3806 -DE/DX = 0.0 ! ! D75 D(7,16,18,19) 104.3996 -DE/DX = 0.0 ! ! D76 D(7,16,18,21) -51.6428 -DE/DX = 0.0 ! ! D77 D(11,16,18,5) 104.3741 -DE/DX = 0.0 ! ! D78 D(11,16,18,12) -0.0012 -DE/DX = 0.0 ! ! D79 D(11,16,18,19) -151.221 -DE/DX = 0.0 ! ! D80 D(11,16,18,21) 52.7365 -DE/DX = 0.0 ! ! D81 D(17,16,18,5) -104.4091 -DE/DX = 0.0 ! ! D82 D(17,16,18,12) 151.2155 -DE/DX = 0.0 ! ! D83 D(17,16,18,19) -0.0042 -DE/DX = 0.0 ! ! D84 D(17,16,18,21) -156.0467 -DE/DX = 0.0 ! ! D85 D(26,16,18,5) 51.6278 -DE/DX = 0.0 ! ! D86 D(26,16,18,12) -52.7476 -DE/DX = 0.0 ! ! D87 D(26,16,18,19) 156.0327 -DE/DX = 0.0 ! ! D88 D(26,16,18,21) -0.0098 -DE/DX = 0.0 ! ! D89 D(7,16,26,15) 171.5089 -DE/DX = 0.0 ! ! D90 D(7,16,26,24) -31.8887 -DE/DX = 0.0 ! ! D91 D(17,16,26,15) -101.359 -DE/DX = 0.0 ! ! D92 D(17,16,26,24) 55.2434 -DE/DX = 0.0 ! ! D93 D(18,16,26,15) 97.7292 -DE/DX = 0.0 ! ! D94 D(18,16,26,24) -105.6684 -DE/DX = 0.0 ! ! D95 D(5,18,21,14) -171.511 -DE/DX = 0.0 ! ! D96 D(5,18,21,20) 31.8764 -DE/DX = 0.0 ! ! D97 D(16,18,21,14) -97.7251 -DE/DX = 0.0 ! ! D98 D(16,18,21,20) 105.6623 -DE/DX = 0.0 ! ! D99 D(19,18,21,14) 101.3586 -DE/DX = 0.0 ! ! D100 D(19,18,21,20) -55.254 -DE/DX = 0.0 ! ! D101 D(10,20,21,12) 3.6501 -DE/DX = 0.0 ! ! D102 D(10,20,21,14) -17.6 -DE/DX = 0.0 ! ! D103 D(10,20,21,18) 3.1931 -DE/DX = 0.0 ! ! D104 D(22,20,21,12) -119.3517 -DE/DX = 0.0 ! ! D105 D(22,20,21,14) -140.6018 -DE/DX = 0.0 ! ! D106 D(22,20,21,18) -119.8088 -DE/DX = 0.0 ! ! D107 D(23,20,21,12) 119.1188 -DE/DX = 0.0 ! ! D108 D(23,20,21,14) 97.8686 -DE/DX = 0.0 ! ! D109 D(23,20,21,18) 118.6617 -DE/DX = 0.0 ! ! D110 D(9,24,26,11) -3.6311 -DE/DX = 0.0 ! ! D111 D(9,24,26,15) 17.6237 -DE/DX = 0.0 ! ! D112 D(9,24,26,16) -3.1794 -DE/DX = 0.0 ! ! D113 D(25,24,26,11) 119.3698 -DE/DX = 0.0 ! ! D114 D(25,24,26,15) 140.6246 -DE/DX = 0.0 ! ! D115 D(25,24,26,16) 119.8215 -DE/DX = 0.0 ! ! D116 D(27,24,26,11) -119.1005 -DE/DX = 0.0 ! ! D117 D(27,24,26,15) -97.8457 -DE/DX = 0.0 ! ! D118 D(27,24,26,16) -118.6488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C10H12O5|JL5810|12-Mar-2013|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cyclohexene OAc maleic anhydride TS HF 3-21G optimisation frequency||0,1|C,-0.6949 573634,-0.6929214778,0.2324529784|H,-1.2117307396,-1.5288393329,-0.193 064969|C,0.6842315358,-0.7052635097,0.2304247675|H,1.1847082404,-1.550 3062025,-0.1965474384|C,-1.4082518402,0.4394922737,0.5870406853|H,-0.9 981852333,1.1327069915,1.2894693388|C,1.4187275648,0.4142158976,0.5828 047071|H,1.0232187351,1.114679273,1.2863893274|O,2.7801778379,0.508362 8174,0.5664778959|O,-2.767826967,0.5580505168,0.5746472022|C,1.1518881 079,0.9471677499,-2.1125558766|C,-1.1401075273,0.9678106697,-2.1090498 462|O,0.0000520447,0.4041072899,-2.6755800946|O,-2.2292575127,0.761869 6598,-2.5547390542|O,2.2357982773,0.7216695032,-2.5615480355|C,0.70954 12407,1.7532829187,-0.9537704267|H,1.3509208679,2.5154512341,-0.571712 9747|C,-0.6797525054,1.7657797042,-0.9516355943|H,-1.3061533216,2.5393 142852,-0.5675779351|C,-3.6143680732,-0.4639673313,-0.0126747559|H,-3. 3827650486,-0.5992130755,-1.0541998807|H,-3.5144064382,-1.3941919795,0 .5315018187|H,-4.6177504477,-0.0875020065,0.0931319697|C,3.6065355536, -0.5285925048,-0.0234091919|H,3.4918146994,-1.4568208332,0.5212638528| H,3.3692204539,-0.6598439339,-1.0641616198|H,4.6167827816,-0.169993826 6,0.0790761086||Version=EM64W-G09RevC.01|State=1-A|HF=-755.6307276|RMS D=5.629e-010|RMSF=9.056e-006|ZeroPoint=0.2269523|Thermal=0.2403667|Dip ole=-0.0012177,-0.438644,1.7820537|DipoleDeriv=-0.2388207,-0.4697307,0 .5515234,0.0741068,0.1330681,-0.1437449,0.4455133,0.1971577,-0.42596,0 .0347656,-0.0420526,-0.0134468,-0.0408493,0.0580254,-0.0639109,-0.0612 59,-0.1010907,0.1761738,-0.2345123,0.4768941,-0.5545768,-0.067951,0.12 58745,-0.1336504,-0.4425008,0.2036808,-0.4230342,0.0364676,0.0421441,0 .0127113,0.0410563,0.0565242,-0.0642533,0.0598429,-0.1022811,0.1759472 ,1.5975529,0.2786226,-0.4743608,-0.2403557,-0.2506927,0.4451653,-0.448 9382,0.0621794,0.384536,-0.0380955,-0.0438737,-0.0571979,-0.0521607,0. 0859129,-0.0686226,0.0101819,-0.070264,0.0383137,1.5990131,-0.3114991, 0.4786283,0.2085052,-0.2494562,0.4359707,0.4465142,0.0551047,0.3817558 ,-0.0362093,0.0458685,0.0561777,0.0541478,0.0841507,-0.0697965,-0.0112 26,-0.0702169,0.038184,-1.9010479,0.4388407,-0.3284149,0.2533832,-0.48 55292,-0.0587515,0.0916699,-0.104741,-0.42368,-1.9122876,-0.4136573,0. 331711,-0.2279731,-0.4735916,-0.0639802,-0.0892063,-0.1018477,-0.42436 85,1.8948039,0.0924487,-0.3954679,0.0559873,0.3132715,0.6145524,-0.181 5372,-0.0242479,1.3509666,1.89344,-0.120954,0.4048078,-0.0825372,0.316 4045,0.6075848,0.1794729,-0.0272282,1.3492708,-1.5982745,0.0107881,-0. 0012791,0.0105621,-0.3737426,-0.2999808,0.0001023,-0.1419223,-0.695560 6,-1.2122605,0.1020022,-0.4236974,-0.1838193,-0.3642699,-0.1884292,-0. 3036246,0.041854,-0.795094,-1.2082665,-0.0866649,0.421486,0.1984356,-0 .3660154,-0.1966194,0.305547,0.0366489,-0.7973194,-0.1452296,-0.427181 ,0.5497479,-0.0984995,0.1246644,-0.3067148,0.048748,-0.0317924,-0.3558 984,0.0670105,-0.0352907,0.0137524,-0.0461952,0.08439,-0.0349385,0.039 1424,0.0102663,0.0637551,-0.137596,0.4317567,-0.5558266,0.1022567,0.11 51173,-0.2970266,-0.0500043,-0.0320682,-0.3541552,0.0683158,0.0356077, -0.0143896,0.0463717,0.0829311,-0.0348383,-0.0389506,0.0108295,0.06392 7,0.8150397,0.22037,-0.0132787,0.457637,0.5123278,-0.0846144,0.2310568 ,0.0727409,0.2297592,0.0546262,0.0079982,0.0403995,-0.0295771,0.032974 8,-0.0235321,-0.0170505,-0.0297021,0.004348,-0.0073618,0.0332181,-0.05 0588,-0.0966106,-0.1155746,0.084259,-0.0471124,0.0656603,-0.0027467,-0 .1203695,0.0262287,0.0200323,0.0515903,0.0557251,-0.0156712,0.0165642, -0.0157872,0.1044918,0.8021623,-0.2253453,0.0100559,-0.4630824,0.52455 61,-0.0834979,-0.2314702,0.0775131,0.2304354,-0.0059515,-0.0349397,0.0 520764,0.0949527,-0.1166702,0.0830862,0.0482754,0.0649303,-0.0030734,0 .0548839,-0.0084848,-0.0409936,0.0291088,0.0325884,-0.022905,0.0163418 ,-0.0299777,0.0044137,-0.1217981,-0.0231147,-0.0195916,-0.0484903,0.05 70355,-0.0151397,-0.0160926,-0.0153985,0.1046124|Polar=147.8845588,-0. 5417416,89.1356224,-0.1781604,-9.7147362,86.6383264|PolarDeriv=3.11248 74,0.3404592,0.4722567,-0.7200416,-6.1458801,11.8257652,-2.0200523,-0. 5851048,-4.0570566,1.6115777,7.1759691,-8.3348539,-1.5587876,1.3204768 ,1.8707178,1.8890463,-0.3240621,-1.0449898,-2.4063459,-2.1438624,-1.73 88271,-0.2359368,-0.4397566,0.0774573,-1.8396705,-2.2536612,-5.0141302 ,0.0795145,-0.7004145,-0.003086,-0.4263961,-0.94556,-1.8650756,-0.9676 095,-1.313786,-0.3137284,-3.1431834,0.4093812,-0.5534019,-0.6680372,6. 2842249,-11.9718206,-1.9527891,0.561367,-4.069805,-1.4903935,7.0915886 ,-8.1135417,-1.6063803,-1.2610211,1.9187361,-1.8906443,-0.3056843,-0.9 977856,2.2950985,-2.1108892,1.7187526,-0.2338609,0.43363,-0.0771032,-1 .8020084,2.2315677,-5.1258025,-0.0826141,-0.7132419,-0.0010281,-0.3942 227,0.9216437,-1.9034141,0.9447903,-1.3346632,-0.3193528,-7.3291083,-1 .9438363,-4.3535634,3.1842304,3.7441287,-8.9427092,-2.7093785,0.977113 3,1.6678107,-2.6026518,-7.4731537,7.7135535,8.244316,0.7123747,-0.1328 094,-4.7954912,-1.5343113,1.9188165,-0.0492313,0.6620563,0.235766,1.24 03876,0.7131554,0.4758221,1.4929968,-0.4421401,1.925342,-0.230957,2.24 63142,1.9027673,0.0612762,-0.0289442,0.8555088,-0.2433647,2.0517188,4. 2957248,7.2511999,-2.0250852,4.4538423,3.1800865,-3.9333097,9.0653862, -2.8576414,-0.8832022,1.625169,2.4444238,-7.4486557,7.5385337,8.221965 5,-0.8603032,-0.1191521,4.7377361,-1.6049238,1.8636768,0.1074144,0.662 5924,-0.222567,1.2313488,-0.6909762,-0.4360532,1.5088645,0.4444289,1.9 135747,0.2502759,2.253569,1.9091876,0.0641098,0.0473182,0.8552445,0.28 91427,2.0487063,4.2952225,1.0617757,2.5042074,-3.8971001,2.3567511,4.0 9831,-5.6022362,4.5975797,-1.1682846,2.7438574,-0.8226023,2.3772343,-0 .3071779,2.4181029,-0.9610079,1.2387694,-0.1290206,0.8752511,2.4128068 ,-0.8658004,2.601878,3.857442,2.3183238,-4.1017836,5.5881985,4.6606474 ,1.095321,2.6340613,0.8083278,2.4324531,-0.4120684,2.4550784,0.9339256 ,1.193408,0.138134,0.881868,2.395463,-6.3881315,0.9682695,0.1042783,1. 9612703,3.1807843,-7.2622051,2.515593,-1.804339,1.8631504,-0.8761746,- 2.7658637,6.4524121,3.5299371,-0.0389446,-0.3193869,-3.6119883,-2.4300 611,9.1361403,6.4891379,0.8727516,-0.1052641,1.9329621,-3.2759286,7.39 34215,2.4689336,1.7671564,1.8005953,0.8038988,-2.7286026,6.3160435,3.5 323968,-0.0409381,-0.3190734,3.5796402,-2.485038,9.091749,-0.0164565,- 0.1025676,-0.0089619,-0.9720865,-0.0136204,-0.028382,-1.1136643,-0.002 8854,-1.178793,-0.0128375,-2.1025714,-2.9365406,-0.9200666,0.0047872,- 0.0233819,-0.0229735,-2.2878926,-3.4439365,-12.4406738,-0.0978303,-1.0 641814,-4.4891747,3.4554571,-9.928849,-1.4724856,-3.6352995,-0.5479892 ,0.0012479,-0.5329562,-2.7762093,-3.0077219,0.1528876,-0.2574183,-5.73 36409,1.0543636,-8.3018896,12.3698936,-0.2474442,1.0582374,-4.5392579, -3.3795662,9.8792743,-1.5643049,3.652962,-0.6983144,0.0665711,-0.48319 95,-2.9545806,-3.0147156,-0.0995687,-0.2560907,5.7490349,0.9617117,-8. 3672503,-6.0467179,0.0196308,3.9417251,-1.9395082,-9.668615,12.2320346 ,3.1853899,1.2085061,0.8677181,-2.4121821,1.0764996,-2.8261753,-8.0211 688,-2.7622163,-1.5279943,3.5088637,2.9073942,-6.3477117,2.9339313,3.1 31811,2.5671124,-0.0518677,0.4286338,0.2482153,0.9751591,2.9557613,5.9 608025,0.3142758,0.3750405,0.7033006,1.5202511,1.0602415,1.3026743,0.5 307374,1.3878462,0.8125779,6.064482,-0.1425359,-3.9270619,-1.7888431,9 .7283488,-12.2887671,3.0476609,-1.2436542,0.98562,2.44509,0.8605448,-2 .6196923,-7.9590338,2.8868985,-1.6195368,-3.4459471,2.9329968,-6.28940 68,-2.800838,3.0796744,-2.5660916,-0.0584357,-0.4259787,-0.2328562,0.9 191083,-2.9187088,6.1117224,-0.3072284,0.3979515,0.7093228,1.487596,-1 .0687947,1.3494582,-0.5076867,1.4014324,0.8169193,2.9716377,-2.8976268 ,-1.5449407,-1.2381669,0.8629139,-1.9670967,-6.5218424,-0.6460917,0.99 31989,-1.1014984,-1.6989017,0.0468728,-3.123187,-1.710343,-2.7291368,- 0.5367247,1.8400916,0.4812708,0.7475296,0.3374224,0.5372643,-2.3749101 ,-0.5960975,0.3738856,1.6877518,0.1303368,-0.791004,-0.8814421,-1.8545 201,-0.3642353,-1.3787118,-0.3766865,-0.3365293,0.1439553,-0.7979398,- 4.3966109,-1.5000691,-2.0695124,-0.4509044,1.6129304,0.2933487,0.18503 1,-0.7624083,-2.2328836,-6.0775904,0.8472782,2.217945,-0.8608784,1.505 8294,0.77173,1.3026021,-0.8492779,-2.686626,2.6580634,-12.2549366,1.43 41113,-0.1889202,1.1465731,-0.153683,-0.0515071,1.5639647,-2.7177145,1 .2846109,0.051909,0.6806981,0.2143366,0.6646093,0.1337389,0.6663845,-2 .6438355,0.2388514,0.4646621,-3.2052817,-2.7984225,1.654944,-1.2149874 ,-0.8566592,1.9772185,-6.433743,0.8237433,0.9378027,1.1136716,-1.70573 65,0.0060514,-3.047097,1.7311427,-2.7958912,0.5842915,1.8284953,0.4710 264,1.4290972,-2.0517788,0.4193986,1.5905818,-0.2844444,-0.2018895,-0. 7151372,2.181101,-6.1638889,-0.837123,2.2322041,-0.8527678,1.4787402,- 0.7771879,1.3293364,0.8003971,-2.698623,2.6551621,-0.7250781,0.3407165 ,-0.564182,-2.3479559,0.6014277,-0.3797865,1.7003926,-0.1863743,-0.776 1332,0.8837899,-1.8806039,-0.3631217,-1.3637035,0.3915005,-0.3485488,- 0.1608839,-0.7986669,-4.3940944,12.3381671,1.2664297,0.164948,1.117624 9,0.1419361,0.0495514,1.4410835,2.690979,1.1854712,-0.0641471,0.670409 6,0.2135754,0.6369839,-0.1371499,0.6705994,2.6433193,0.1915507,0.44747 48|HyperPolar=0.3108473,-0.804877,-0.0803706,-2.3772251,73.5744034,-0. 8996059,-54.1828697,0.7298941,162.5913652,-315.6062362|PG=C01 [X(C10H1 2O5)]|NImag=1||0.77659246,0.02958142,0.69346226,0.03162917,0.21669932, 0.27994648,-0.14070655,-0.11170541,-0.06095906,0.15177783,-0.11138799, -0.25882252,-0.10200490,0.12337168,0.26972109,-0.06367587,-0.10639309, -0.09867246,0.06573441,0.11759077,0.08903078,-0.36170326,-0.03869026,- 0.02329114,-0.01509183,0.00238930,0.00427574,0.77533997,0.04251910,-0. 14283610,-0.02951209,-0.03165176,0.00574423,-0.00099382,-0.03041224,0. 69455252,0.02355372,-0.02980905,-0.09096527,-0.01508232,-0.00024308,0. 00510612,-0.02920462,0.21731174,0.28010292,-0.01452908,0.03201197,0.01 513361,0.00113150,0.00009153,-0.00021376,-0.13639680,0.10920517,0.0592 3143,0.14702518,-0.00202896,0.00521439,-0.00050680,-0.00010526,-0.0001 0518,0.00287163,0.10890247,-0.26277996,-0.10339612,-0.12083290,0.27410 369,-0.00423199,-0.00101242,0.00507385,0.00024931,0.00286759,-0.004293 62,0.06186629,-0.10783596,-0.09902437,-0.06378837,0.11910003,0.0894006 2,-0.19232908,0.11279530,0.02235943,0.01498569,-0.01793345,-0.00733999 ,-0.03960957,0.04027514,0.01400810,-0.00605828,-0.00186596,-0.00020910 ,0.67758439,0.01665339,-0.26352536,-0.08725746,0.01677060,-0.01877133, -0.01123182,0.10225941,0.04701215,0.01664299,-0.00193238,0.00285922,-0 .00304055,-0.06286827,0.55460019,0.06324122,-0.12092243,-0.11264638,0. 01126293,-0.01818194,0.00275710,-0.02896326,-0.01437602,0.00045466,-0. 00064469,-0.00354771,0.00682050,0.09637252,0.33626143,0.36793389,0.014 49342,0.01073274,0.01096778,-0.00200286,0.00300636,-0.00053892,-0.0027 6214,-0.00224114,-0.00105013,0.00006272,-0.00005317,-0.00034192,-0.095 99883,-0.07005204,-0.07464730,0.12964419,-0.00473670,-0.02378064,-0.02 205558,0.00334386,-0.00131341,-0.00449440,-0.00857851,-0.00463252,0.00 158080,-0.00009731,-0.00018784,0.00050432,-0.07397683,-0.18789755,-0.1 5180295,0.08247363,0.20865103,-0.01447827,0.00351378,0.00283564,0.0002 0129,-0.00097761,0.00405192,0.00816228,0.00539445,-0.00039508,0.000160 25,0.00027407,-0.00039342,-0.08788080,-0.16899300,-0.18623106,0.085621 59,0.15634063,0.19419317,-0.04208458,-0.03872213,-0.01358026,-0.005984 68,0.00201370,0.00019266,-0.19493041,-0.11438284,-0.02367098,0.0149823 3,0.01727608,0.00710195,-0.01054599,-0.00969679,0.00390863,-0.00110365 ,0.00211685,-0.00123831,0.67924708,-0.10061274,0.04953661,0.01719268,0 .00208244,0.00278962,-0.00305196,-0.01813971,-0.26118578,-0.08678279,- 0.01740898,-0.01878369,-0.01130687,0.00841123,-0.08803109,0.03346811,0 .00384112,0.00753917,-0.00894924,0.06161535,0.55239176,0.02882975,-0.0 1478161,0.00040836,0.00061818,-0.00356561,0.00681871,-0.06515240,-0.11 942773,-0.11237503,-0.01162204,-0.01802812,0.00277020,-0.00331100,0.03 356609,-0.01024667,0.00261574,-0.00358486,0.00305005,-0.09124738,0.337 75354,0.36845341,-0.00258889,0.00222036,0.00108533,0.00006592,0.000049 45,0.00034949,0.01438288,-0.01140682,-0.01139507,-0.00211558,-0.002994 87,0.00047639,-0.00121233,-0.00371007,-0.00266698,-0.00391437,0.000095 46,0.00056796,-0.09298648,0.06785843,0.07163963,0.12622791,0.00854553, -0.00482483,0.00153633,0.00009424,-0.00019058,0.00049804,0.00398979,-0 .02366236,-0.02186698,-0.00334286,-0.00120004,-0.00449348,-0.00197103, 0.00764265,-0.00353172,0.00000030,0.00142108,0.00022921,0.07183463,-0. 19045302,-0.15332832,-0.08054255,0.21158651,-0.00805820,0.00553293,-0. 00037432,-0.00015668,0.00027688,-0.00039423,0.01450407,0.00328979,0.00 282667,-0.00020034,-0.00096488,0.00405126,0.00109116,-0.00895974,0.003 05518,-0.00054821,0.00023890,0.00120338,0.08456350,-0.17074240,-0.1866 8377,-0.08260432,0.15808571,0.19467527,0.00455696,0.00048109,0.0011054 1,-0.00101603,-0.00029113,-0.00009147,-0.04227665,-0.00467126,-0.01009 892,0.00040414,0.00070850,0.00000701,0.01139373,0.00413172,-0.00821984 ,0.00017702,-0.00150228,0.00116627,-0.30909380,-0.03712264,0.02707469, -0.03570425,0.00111025,-0.00543455,0.55902146,0.00669069,-0.00780189,- 0.00639249,-0.00150221,-0.00002226,0.00038046,-0.04924609,0.00467370,- 0.00010493,0.00216745,0.00122629,0.00318528,-0.00038379,0.00503559,-0. 00222516,-0.00064677,-0.00041302,0.00143840,0.01616545,-0.09737943,-0. 03304736,0.03092930,0.00463665,0.00104288,-0.08933982,0.29591710,-0.00 626484,-0.00109455,0.00723152,-0.00021426,0.00031363,-0.00005445,-0.00 330907,0.00503748,0.00808807,0.00077160,0.00224190,-0.00275546,0.00038 781,-0.00626818,0.00002921,-0.00007581,0.00111668,-0.00004678,0.017792 51,-0.03537815,-0.06602991,0.02603519,0.00222835,0.00403293,-0.0704215 6,0.11791479,0.14448380,-0.04125443,0.00551039,0.01023777,0.00035065,- 0.00068657,0.00004166,0.00444028,-0.00070354,-0.00121244,-0.00098252,0 .00030923,0.00010100,-0.30879379,0.04081379,-0.02696230,-0.03632514,-0 .00036891,0.00557003,0.01134626,-0.00426384,0.00814763,0.00021232,0.00 149423,-0.00114104,-0.01577838,0.00110399,-0.00026774,0.56257532,0.050 06679,0.00369282,-0.00043113,-0.00214250,0.00127718,0.00319129,-0.0069 2827,-0.00766860,-0.00635116,0.00152038,-0.00005455,0.00037396,-0.0124 7141,-0.09782561,-0.03252084,-0.03019166,0.00519856,0.00103285,0.00026 333,0.00510483,-0.00237351,0.00063978,-0.00045129,0.00145733,-0.000810 61,0.00042482,0.00077898,0.08491165,0.29281451,0.00354878,0.00496097,0 .00804980,-0.00074065,0.00225763,-0.00275317,0.00625119,-0.00120724,0. 00721558,0.00022298,0.00030889,-0.00005529,-0.01771657,-0.03516785,-0. 06589830,-0.02587316,0.00269573,0.00409402,-0.00053212,-0.00624673,0.0 0000769,0.00009503,0.00111083,-0.00004399,0.00032610,0.00077080,-0.000 13053,0.07130547,0.11637869,0.14405015,0.00181769,-0.00127726,-0.00177 338,-0.00041272,-0.00095641,0.00111851,-0.00291371,-0.00048427,-0.0029 2243,0.00036541,0.00149760,-0.00022826,-0.00475939,0.00175797,0.001540 43,0.00007655,0.00026323,-0.00061114,0.02000626,-0.00030144,0.00064432 ,-0.00108288,0.00119774,-0.00049355,-0.01728616,0.00069183,0.00553264, 0.00124905,-0.00023396,-0.00050608,1.08859129,-0.01478174,0.00228252,0 .00285826,-0.00064382,0.00004469,-0.00009130,0.00870188,0.00791861,0.0 0374280,0.00096175,-0.00189239,0.00089703,-0.00042827,-0.01968334,0.00 936065,-0.00001534,0.00156268,-0.00267280,-0.01318981,-0.00567256,0.00 959612,0.00024375,-0.00165306,0.00199944,0.01101930,0.00019785,-0.0036 5281,-0.00001124,0.00053850,-0.00159355,-0.14762745,0.37726999,-0.0044 1621,-0.00278114,0.00255057,-0.00058347,-0.00003490,-0.00009120,0.0006 0744,0.00516157,0.00124330,0.00006513,-0.00042213,-0.00032233,0.002402 37,-0.00815235,0.00178621,-0.00006465,0.00063713,-0.00118517,-0.015783 92,0.01131732,-0.02931867,0.00007494,-0.00097555,0.00237993,0.01736926 ,-0.00335555,0.00257178,-0.00234007,-0.00032197,-0.00045762,-0.2860998 6,0.17656371,0.51903626,-0.00305207,0.00069784,0.00300293,0.00032153,- 0.00153824,0.00024165,0.00212616,0.00127212,0.00182610,-0.00038537,0.0 0096369,-0.00111895,0.02029408,-0.00012978,-0.00062141,-0.00110763,-0. 00121076,0.00054023,-0.00480002,-0.00205250,-0.00135055,0.00007457,-0. 00023447,0.00055896,0.00126122,0.00022043,0.00047149,-0.01756484,-0.00 038283,-0.00554018,-0.13348835,-0.01982195,-0.01794133,1.09541151,-0.0 0849569,0.00806285,0.00371540,-0.00099880,-0.00184778,0.00089543,0.014 79495,0.00199574,0.00278144,0.00065118,0.00001583,-0.00007284,0.012753 27,-0.00591110,0.00957151,-0.00024749,-0.00162666,0.00199008,0.0001903 6,-0.01965722,0.00938877,0.00003469,0.00156661,-0.00268394,-0.00000622 ,0.00053446,-0.00160273,-0.01071142,0.00040307,-0.00352229,0.02270502, 0.02139813,0.03109151,0.13525555,0.37216684,-0.00050262,0.00517027,0.0 0123625,-0.00007460,-0.00041631,-0.00032292,0.00436820,-0.00286372,0.0 0253190,0.00058369,-0.00004833,-0.00008924,0.01583765,0.01103723,-0.02 936329,-0.00008221,-0.00097116,0.00237898,-0.00252795,-0.00810351,0.00 179865,0.00007243,0.00063675,-0.00118729,0.00232850,-0.00036434,-0.000 46620,-0.01736818,-0.00304340,0.00263906,0.01900439,0.03082396,0.03229 600,0.28749244,0.17095977,0.51727978,0.00107117,0.00289826,0.00032031, 0.00023695,0.00051493,-0.00043354,0.00099009,-0.00292050,-0.00029149,0 .00021638,-0.00050587,0.00042129,0.00182431,0.00668574,-0.00545518,0.0 0006350,-0.00083159,0.00160906,0.00173367,-0.00673257,0.00541930,0.000 07095,0.00084035,-0.00160843,-0.00110938,0.00064176,-0.00206737,-0.001 09151,-0.00060845,0.00207742,-0.12399763,-0.03774125,-0.03867621,-0.12 263196,0.03753700,0.03750236,0.48785998,0.00161124,-0.00025501,0.00170 124,0.00074163,0.00071583,-0.00066073,-0.00162894,-0.00017330,0.001711 49,-0.00073440,0.00073785,-0.00066613,-0.00029291,-0.00055899,-0.00223 765,0.00016952,0.00056760,0.00000458,0.00024546,-0.00044372,-0.0023363 9,-0.00016078,0.00055570,0.00003384,-0.00083251,0.00063560,0.00042800, 0.00086455,0.00063150,0.00038816,-0.02613825,-0.12321613,-0.06061551,0 .02593517,-0.12435818,-0.06137694,-0.00211557,0.22031472,-0.00011568,- 0.00003017,0.00039226,-0.00015070,0.00002125,0.00003715,0.00011391,-0. 00002318,0.00039375,0.00015032,0.00002020,0.00003542,-0.00277652,-0.00 184968,0.00323741,-0.00002387,-0.00003309,0.00021915,0.00274609,-0.001 87772,0.00321195,0.00002372,-0.00003615,0.00022417,-0.00259752,0.00086 553,-0.00025747,0.00261687,0.00082095,-0.00027163,-0.02688580,-0.06088 158,-0.14513861,0.02570995,-0.06146510,-0.14533047,0.00136545,0.186483 70,0.27746978,0.00663229,-0.00385866,-0.00393777,-0.00016594,0.0007671 4,0.00027089,-0.00674284,-0.00251477,-0.00211478,0.00000372,-0.0004994 6,0.00068109,-0.01741800,0.00184989,0.00212762,0.00057683,0.00090263,- 0.00082112,0.00293897,0.00689364,-0.00100065,0.00013154,-0.00052357,0. 00055936,-0.00208536,0.00007099,-0.00006559,0.01472654,0.00091648,0.00 363398,0.02696287,0.01962701,0.01781173,-0.72506125,-0.13328035,-0.273 28638,-0.11002340,0.00030049,-0.01264109,0.83888957,0.00392638,-0.0032 2075,-0.00013787,0.00019894,0.00086895,-0.00033311,-0.00505679,-0.0011 0809,-0.00113498,-0.00015626,-0.00011915,0.00013452,-0.00577795,0.0030 6931,-0.00101031,0.00024773,0.00018383,-0.00012440,0.00070302,0.005726 78,-0.00176033,0.00003431,-0.00054401,0.00074570,-0.00081948,0.0001285 9,0.00018997,0.00616834,0.00132558,0.00130674,-0.00211470,-0.00242607, -0.00728161,-0.13215727,-0.12487839,-0.06930198,0.02636591,0.02564452, 0.01070971,0.13148441,0.08711651,0.00200590,-0.00183108,-0.00184504,0. 00003631,0.00000826,0.00017794,-0.00298720,-0.00034837,-0.00111074,-0. 00018719,-0.00000065,0.00009557,-0.00491827,-0.00169914,0.00345354,0.0 0007857,0.00052520,-0.00074463,0.00167450,0.00323154,-0.00025790,0.000 06741,-0.00024208,0.00045137,-0.00204775,0.00031996,0.00010471,0.00324 110,0.00086261,0.00089665,0.00108923,-0.00633590,-0.00386592,-0.277365 40,-0.06730575,-0.22011546,0.01884715,0.00709439,0.03031797,0.29784643 ,0.08064029,0.20427684,-0.00658852,0.00261124,0.00210979,0.00001400,0. 00049721,-0.00067847,0.00663225,0.00367598,0.00390945,-0.00018368,-0.0 0074844,-0.00027531,0.00280168,-0.00682944,0.00095864,0.00013833,0.000 51047,-0.00054465,-0.01732854,-0.00148917,-0.00208469,0.00055817,-0.00 090748,0.00081466,0.01457285,-0.00115185,-0.00364822,-0.00206455,-0.00 003086,0.00007565,-0.71841093,0.14376622,0.27350994,0.02658072,-0.0201 6896,-0.01803375,-0.11047610,0.00217257,0.01326032,-0.01405759,0.00326 540,0.00155751,0.83209438,0.00515200,-0.00124554,-0.00118841,0.0001543 1,-0.00013095,0.00014641,-0.00410329,-0.00321636,-0.00019607,-0.000181 17,0.00088607,-0.00032796,-0.00065650,0.00586199,-0.00177530,-0.000044 49,-0.00055261,0.00075560,0.00614054,0.00299193,-0.00099012,-0.0002548 0,0.00020468,-0.00013847,-0.00640165,0.00145678,0.00139091,0.00085968, 0.00011450,0.00018616,0.14263558,-0.12984657,-0.07464111,0.00157065,-0 .00210106,-0.00696467,-0.02388347,0.02608034,0.01055341,-0.00299598,0. 00072176,0.00112869,-0.14465609,0.09208728,0.00299738,-0.00040988,-0.0 0112602,0.00018741,-0.00000555,0.00009719,-0.00206466,-0.00180654,-0.0 0185139,-0.00003510,0.00001113,0.00017893,-0.00162588,0.00328195,-0.00 025589,-0.00007088,-0.00024240,0.00045320,0.00495069,-0.00178199,0.003 44616,-0.00007299,0.00052924,-0.00074695,-0.00326743,0.00092326,0.0009 1658,0.00205990,0.00028329,0.00009852,0.27762396,-0.07272169,-0.221790 95,-0.00129500,-0.00625401,-0.00380785,-0.01828956,0.00742535,0.030335 95,-0.00149071,0.00114660,0.00123916,-0.29825776,0.08642839,0.20609008 ,-0.07114731,0.03725054,0.01172907,-0.00079008,0.00129597,-0.00136703, 0.06592893,0.04504300,0.00555386,0.00076808,0.00119212,-0.00263678,-0. 00295534,-0.08758204,0.03752289,0.00072355,0.00724665,-0.00945538,-0.0 1230130,-0.08983244,0.04854970,-0.00039806,0.00671938,-0.01065983,-0.0 0950206,0.01204302,-0.01388611,-0.00337741,0.00559399,-0.00473572,-0.1 0489441,0.00098626,0.03908106,-0.03229308,-0.03745172,-0.02073616,-0.0 1727401,-0.01495665,-0.03193605,0.00673935,0.00598116,0.00254969,-0.01 868881,0.03054460,0.04166807,0.72949344,0.03612513,-0.02525798,0.00016 877,0.00072997,-0.00031056,0.00087126,-0.04825616,-0.03957625,0.001591 59,-0.00052247,-0.00075840,0.00047025,-0.00603324,0.03605737,-0.018346 04,-0.00065464,-0.00226949,0.00409045,-0.00353576,0.04882467,-0.029811 59,0.00091677,-0.00577511,0.00754244,-0.00190683,-0.00389906,0.0049324 6,0.00083511,-0.00309396,0.00430834,0.00170090,-0.12266743,-0.06540660 ,-0.02373102,0.00380685,-0.00243364,-0.01023970,-0.01271785,-0.0380236 6,-0.00626862,-0.00288657,-0.00780259,0.00748520,0.01143126,-0.0125570 5,0.20521861,0.45584823,-0.03427585,0.02378088,0.00520583,-0.00016134, 0.00034758,-0.00080316,0.04457493,0.02838347,-0.00330220,0.00051974,0. 00155875,-0.00121509,0.01088485,-0.03223948,0.01205814,0.00118345,0.00 251893,-0.00281462,0.03002609,-0.07125991,0.02129532,-0.00369054,0.017 59020,-0.02563494,-0.01990736,0.00281450,0.00027635,-0.00279607,0.0049 1168,-0.00414683,0.00768938,-0.05326497,-0.14476709,-0.03399173,-0.018 71051,-0.01491651,-0.02144070,-0.03391360,-0.02267779,-0.00073744,-0.0 0240888,-0.00323404,0.02351457,-0.01564053,-0.00523919,0.00132511,0.27 188829,0.37001987,0.00177281,-0.00011769,-0.00034146,-0.00002332,-0.00 003971,0.00004474,-0.00154386,-0.00102118,0.00023931,0.00000751,0.0000 0475,0.00016053,0.00003164,0.00192521,-0.00186559,-0.00006458,-0.00028 250,0.00038974,0.00161189,0.00299623,-0.00206298,0.00022961,0.00014414 ,0.00062895,-0.00051094,-0.00016134,0.00009077,-0.00111869,-0.00022447 ,0.00050145,0.00938079,0.01131740,0.00239673,-0.00723681,0.00054147,0. 00414622,0.00331612,0.00186952,0.00477005,-0.00029223,-0.00088239,-0.0 0239664,-0.00023980,-0.00146340,-0.00066280,-0.18291469,-0.14587289,-0 .06876115,0.18556307,-0.00696781,0.00273676,0.00112426,-0.00000145,0.0 0014346,-0.00011355,0.00652526,0.00458711,0.00175206,0.00019578,0.0002 2809,-0.00027602,0.00026950,-0.00725137,0.00268514,-0.00008556,0.00056 398,-0.00056738,-0.00235912,-0.02133913,0.00739236,-0.00064522,0.00154 040,-0.00104005,-0.00158178,0.00348380,-0.00227244,0.00032067,0.000630 08,-0.00044276,-0.01369925,-0.00837796,0.00192536,0.00565493,0.0003675 3,-0.00406447,-0.00125878,0.00015888,-0.00286864,0.00014031,0.00044868 ,0.00171500,0.00268417,0.00100829,0.00008408,-0.15675874,-0.22131031,- 0.11393110,0.15573189,0.23050845,0.00899751,-0.00369541,-0.00193328,0. 00008530,-0.00013658,0.00009723,-0.00820594,-0.00500090,-0.00116976,-0 .00020370,-0.00033515,0.00062352,-0.00028236,0.00977608,-0.00303530,0. 00008084,-0.00071229,0.00081185,0.00135457,0.02264747,-0.00925908,0.00 055288,0.00084317,0.00130141,0.00251214,-0.00262133,0.00124969,0.00086 449,-0.00071601,0.00034214,-0.01974360,-0.01568651,-0.00459112,0.00350 931,-0.00376874,0.00149512,-0.00218608,-0.00410091,-0.00435590,-0.0015 7426,0.00045933,-0.00011610,0.00086921,0.00243969,0.00021884,-0.053999 59,-0.10494864,-0.08400632,0.07605083,0.10432116,0.09774931,0.06580173 ,-0.04684337,-0.00573110,0.00076184,-0.00121530,0.00264027,-0.07237376 ,-0.03633499,-0.01149338,-0.00082172,-0.00128491,0.00138061,-0.0108496 6,0.09068288,-0.04896900,-0.00049292,-0.00676103,0.01071659,-0.0014170 7,0.08815390,-0.03780815,0.00062848,-0.00729043,0.00951772,-0.00346909 ,-0.00557182,0.00481017,-0.00958128,-0.01193354,0.01399961,-0.03101383 ,0.03801676,0.02073814,-0.10509831,-0.00146301,-0.04036988,-0.01665946 ,0.01492523,0.03122910,-0.01956421,-0.03003385,-0.04184283,0.00673363, -0.00616074,-0.00271965,-0.33982899,-0.03330255,0.05041183,-0.00891882 ,0.01250978,-0.00848924,0.72205491,0.04636812,-0.03959739,0.00155134,0 .00049657,-0.00074656,0.00042255,-0.03527575,-0.02395725,0.00048245,-0 .00071819,-0.00027399,0.00084790,0.00451675,0.04713324,-0.02894415,-0. 00098940,-0.00563800,0.00735330,0.00664872,0.03436369,-0.01768947,0.00 061455,-0.00214995,0.00391853,-0.00081631,-0.00297812,0.00422463,0.002 02108,-0.00371985,0.00467588,0.02435385,0.00269436,-0.00288209,-0.0022 1848,-0.12260067,-0.06468229,0.01019578,-0.01317189,-0.03862272,-0.006 96572,0.01210656,-0.01178228,0.00607123,-0.00288883,-0.00777429,0.0370 9717,-0.12670776,-0.01417240,-0.02584454,0.01333685,-0.00077150,-0.209 17076,0.46327641,-0.04426481,0.02931605,-0.00315221,-0.00049753,0.0015 7205,-0.00122253,0.03492648,0.02327159,0.00513864,0.00016762,0.0003480 8,-0.00080696,-0.03120245,-0.07098049,0.02152810,0.00393085,0.01754209 ,-0.02567477,-0.01142072,-0.03230157,0.01220530,-0.00114931,0.00256207 ,-0.00283994,0.00288112,0.00487718,-0.00416955,0.01998640,0.00249273,0 .00017763,0.03369927,-0.01943274,-0.01508392,-0.00876423,-0.05310964,- 0.14461357,0.02080967,-0.03433921,-0.02284180,-0.02374982,-0.01512162, -0.00503848,0.00066542,-0.00240389,-0.00322843,-0.04992044,-0.01316527 ,-0.10306621,-0.01304011,0.00232923,0.00720746,0.00245124,0.27251539,0 .37003413,-0.00161607,0.00111690,-0.00020661,0.00000410,-0.00000174,-0 .00016359,0.00187308,0.00012176,0.00034997,-0.00002293,0.00004223,-0.0 0004634,0.00159659,-0.00333836,0.00216188,0.00023554,-0.00011844,-0.00 064409,-0.00000295,-0.00202459,0.00190394,-0.00005927,0.00029151,-0.00 039719,-0.00112386,0.00025361,-0.00050499,-0.00048665,0.00022440,-0.00 012623,-0.00736989,-0.00041443,-0.00419134,0.00946990,-0.01168648,-0.0 0240613,0.00329613,-0.00193895,-0.00484460,-0.00026171,0.00149375,0.00 066578,-0.00026629,0.00089697,0.00242766,-0.00860378,0.02623563,0.0131 3063,0.00089676,-0.00128534,0.00041926,-0.17712528,0.14475412,0.067003 54,0.17952478,-0.00640800,0.00468317,0.00177513,-0.00019256,0.00023173 ,-0.00027268,0.00698539,0.00260929,0.00109712,0.00000411,0.00014258,-0 .00011251,0.00196895,-0.02132004,0.00734570,0.00066557,0.00153073,-0.0 0103012,-0.00039106,-0.00720905,0.00265212,0.00009511,0.00055717,-0.00 056045,-0.00029064,0.00063121,-0.00043280,0.00164687,0.00345145,-0.002 27465,-0.00552863,0.00047745,-0.00397261,0.01338394,-0.00841447,0.0019 2660,0.00119386,0.00017125,-0.00278625,-0.00266097,0.00102944,0.000080 14,-0.00012193,0.00043500,0.00167203,-0.01210628,0.01308892,0.00213171 ,0.00125399,-0.00124311,0.00226342,0.15560933,-0.22671882,-0.11563933, -0.15449163,0.23607314,0.00811484,-0.00514939,-0.00119279,0.00019946,- 0.00033880,0.00062348,-0.00907161,-0.00353317,-0.00190710,-0.00008738, -0.00013503,0.00009732,-0.00097939,0.02267481,-0.00925908,-0.00053436, 0.00085368,0.00130463,0.00044808,0.00977354,-0.00304170,-0.00009105,-0 .00071153,0.00081306,-0.00087237,-0.00070111,0.00034611,-0.00255393,-0 .00257599,0.00125672,-0.00354982,-0.00370453,0.00151859,0.01941528,-0. 01600255,-0.00464488,0.00208892,-0.00413368,-0.00434742,-0.00082393,0. 00245021,0.00021945,0.00158256,0.00042837,-0.00012814,0.00851936,-0.00 100289,0.00714187,-0.00038894,0.00227439,-0.00247306,0.05240838,-0.106 36003,-0.08439447,-0.07443022,0.10616053,0.09822543,0.00663724,-0.0003 6024,-0.00177348,-0.00136691,-0.00003078,-0.00034711,-0.00144666,-0.00 174654,-0.00019750,0.00057403,-0.00003409,0.00005351,-0.05450995,-0.03 074107,-0.01783540,-0.00072316,0.00132883,0.00099298,-0.00269096,0.001 47872,-0.00220948,0.00003375,-0.00036256,0.00039695,0.00372951,-0.0003 2076,0.00014675,-0.12150772,-0.03410143,-0.02051374,-0.00066272,0.0004 7764,0.00132555,0.00288857,0.00250788,0.00581412,0.00038466,-0.0004451 7,-0.00097629,-0.00370715,-0.00296510,-0.00118118,0.00085933,-0.000399 85,-0.00079227,0.00154215,-0.00058373,0.00063295,0.00021682,-0.0000108 7,-0.00031641,-0.00015825,-0.00109849,-0.00325858,-0.00010596,-0.00094 182,0.00053504,0.63168989,0.00935327,0.00242659,0.00119603,0.00074183, -0.00029015,-0.00026844,-0.00168241,-0.00159386,-0.00061539,0.00051040 ,-0.00011757,0.00001018,-0.00878516,0.00403622,0.00608382,0.00646626,0 .00167543,0.00016417,-0.00231976,0.00227219,-0.00225389,-0.00003402,-0 .00054920,0.00027938,0.00352694,-0.00057685,0.00014773,-0.06979464,-0. 15973649,-0.05540727,-0.00035329,0.00057389,0.00122017,0.00422578,0.00 305288,0.00679597,-0.00010080,-0.00041985,-0.00109334,-0.00672015,-0.0 0479731,0.00020570,0.00069752,-0.00040504,-0.00071789,0.00182266,-0.00 104615,0.00104851,0.00017782,0.00001500,-0.00032173,-0.00149159,-0.002 01225,-0.00275085,-0.00010813,-0.00066069,0.00030350,-0.08544493,0.576 29747,0.00660271,-0.00057293,-0.00178826,0.00033401,0.00018425,-0.0000 5740,-0.00251567,-0.00130325,-0.00014994,0.00025431,-0.00008950,0.0000 0560,-0.01087323,0.00359493,-0.00225146,0.00018994,-0.00050169,0.00265 919,-0.00103028,0.00267317,-0.00162167,-0.00005996,-0.00023483,0.00017 023,0.00194229,-0.00032586,0.00003739,-0.03797059,-0.05496795,-0.09544 629,0.00109883,0.00109467,0.00118028,0.00909336,0.00365447,0.00450167, -0.00192977,-0.00037849,-0.00069998,-0.00663580,-0.00382788,-0.0000276 6,-0.00002101,-0.00036404,-0.00049476,0.00255189,-0.00135191,0.0006759 8,0.00007102,0.00010399,-0.00036875,-0.00121081,-0.00145087,-0.0017815 5,-0.00002985,-0.00030686,0.00027113,-0.04922776,-0.03722990,0.6484342 0,0.00020595,0.00067796,0.00082985,-0.00094083,0.00062175,-0.00118559, -0.00029028,-0.00032228,0.00044961,-0.00005836,0.00004261,-0.00006523, 0.00669347,0.00051579,-0.00316129,-0.00063033,-0.00027613,0.00052110,0 .00009589,0.00026137,-0.00008914,0.00004609,0.00000400,0.00000818,-0.0 0016025,0.00000708,0.00000634,-0.00243448,-0.01390883,-0.03127890,-0.0 0079478,-0.00012066,-0.00032989,-0.00415966,-0.00192530,-0.00023151,0. 00104171,0.00010295,-0.00001648,0.00049702,0.00020859,0.00199523,0.000 34282,-0.00003543,0.00002908,0.00040919,0.00007328,0.00023669,-0.00000 152,0.00004634,-0.00002992,-0.00009464,-0.00043702,0.00081322,0.000060 65,0.00016113,-0.00004746,-0.08226402,0.01445051,0.07370863,0.08580712 ,-0.00158734,0.00089350,0.00103967,0.00015920,-0.00007262,0.00002387,0 .00067214,0.00002563,0.00009659,-0.00005244,0.00006760,-0.00004158,0.0 0646598,0.00041941,-0.00155061,-0.00068639,-0.00022309,0.00037355,0.00 022443,-0.00069183,0.00041549,0.00001178,0.00012317,-0.00010816,-0.000 53905,0.00002497,0.00000239,-0.00689871,-0.01484697,-0.03478114,-0.001 14687,-0.00052615,-0.00074935,-0.00651972,-0.00144253,-0.00195395,0.00 230518,-0.00035187,0.00039106,0.00340801,0.00143515,0.00200481,0.00038 951,0.00006330,0.00013489,-0.00061010,0.00049455,-0.00008995,0.0000019 5,-0.00003243,0.00012111,0.00083404,0.00054072,0.00078113,0.00004680,0 .00007446,-0.00006613,0.01050882,-0.06320311,-0.02258029,-0.00362736,0 .07007364,-0.00057069,-0.00047629,0.00008558,-0.00030530,0.00062171,0. 00016463,0.00038812,0.00051320,0.00024100,-0.00002761,-0.00001291,0.00 003665,0.00243134,-0.00040676,-0.00160577,-0.00035563,0.00000412,0.000 20307,0.00020740,-0.00043074,0.00007034,-0.00000413,0.00007143,-0.0000 4923,-0.00012260,0.00006156,0.00002709,-0.00343901,-0.00763038,-0.0099 6265,0.00033256,0.00016752,0.00028767,0.00021758,0.00025430,-0.0010179 6,-0.00069466,0.00001495,0.00018663,0.00319296,0.00276228,-0.00350991, -0.00013790,-0.00000020,-0.00002781,-0.00023217,0.00014323,-0.00033496 ,-0.00001889,-0.00001838,0.00001983,0.00024443,0.00019416,0.00057429,- 0.00004741,0.00005332,-0.00007679,0.06499086,-0.03321542,-0.34332972,- 0.07229688,0.03774062,0.37274748,0.00067288,0.00087659,0.00064872,-0.0 0183410,-0.00048563,0.00114601,-0.00086406,-0.00022652,-0.00060432,-0. 00002017,-0.00002730,0.00007417,0.00659772,-0.00171323,0.00079853,-0.0 0001970,0.00012959,-0.00009775,0.00035700,0.00080886,-0.00026170,0.000 03509,-0.00006274,0.00008451,-0.00034937,-0.00003718,0.00012717,-0.005 70251,-0.03122277,0.00737638,0.00000410,0.00022772,0.00005867,0.000048 32,0.00004221,-0.00026000,-0.00012079,-0.00001275,0.00005299,-0.000143 83,-0.00028866,0.00036171,0.00002486,-0.00004320,0.00000629,0.00077700 ,-0.00029468,0.00026715,-0.00004021,0.00008216,-0.00008501,-0.00107548 ,-0.00054072,0.00078472,-0.00000483,0.00024708,-0.00024013,-0.06851545 ,0.03335075,-0.01551477,0.00245573,-0.00786850,0.00529026,0.06849089,- 0.00079989,0.00007618,-0.00025824,0.00014707,0.00061639,0.00052350,-0. 00002613,0.00026480,0.00006320,-0.00009474,0.00002942,-0.00001159,0.00 651068,-0.00088177,0.00065689,-0.00038557,-0.00007203,0.00005547,0.000 63216,-0.00013620,0.00045493,0.00002588,0.00002149,0.00000391,-0.00083 910,0.00013756,-0.00004514,-0.01164410,-0.03162948,0.00234105,0.000158 28,0.00008811,-0.00004662,-0.00015288,-0.00047345,-0.00090027,-0.00030 317,0.00007310,0.00018334,0.00046631,0.00031633,0.00007428,-0.00015993 ,0.00004699,0.00011075,0.00004804,0.00004370,-0.00010167,-0.00005958,0 .00003494,0.00001627,-0.00042597,0.00012833,0.00053967,0.00008978,0.00 029948,-0.00024148,0.02777677,-0.25587242,0.12267038,0.00052004,0.0071 1660,-0.00138220,-0.02401601,0.28988579,-0.00045293,0.00149863,0.00062 097,0.00007593,-0.00044028,-0.00017971,0.00020267,-0.00028327,-0.00023 455,0.00001010,0.00001933,0.00000422,0.00346691,-0.00042533,0.00038043 ,0.00018908,0.00003536,-0.00018269,-0.00003695,-0.00011876,0.00008463, 0.00000496,-0.00000270,-0.00000046,-0.00012920,-0.00003981,0.00000216, -0.00435727,-0.02312235,0.00997931,-0.00039699,-0.00027502,-0.00036404 ,-0.00256723,-0.00029530,-0.00111254,0.00088331,-0.00011588,0.00015737 ,0.00247825,0.00134421,-0.00071372,0.00012080,0.00004522,0.00007650,-0 .00025466,0.00013396,0.00013143,0.00000859,-0.00000861,0.00004074,0.00 004872,-0.00014965,0.00052909,0.00001044,0.00011741,-0.00007593,-0.014 56610,0.12608309,-0.14402616,-0.00625364,0.03370746,-0.01471155,0.0206 2010,-0.13307362,0.14614020,-0.00026731,-0.00008918,0.00004474,0.00024 089,-0.00005271,0.00004925,0.00014767,0.00011566,-0.00003662,-0.000044 62,0.00000956,0.00000541,0.00319550,-0.00320271,-0.00215967,-0.0011781 3,-0.00001980,0.00004180,0.00028803,-0.00023242,0.00025982,0.00001258, 0.00006237,0.00000390,-0.00047612,0.00007117,-0.00000830,-0.02954400,0 .00083066,-0.00157376,0.00014524,-0.00010359,-0.00023360,-0.00030176,- 0.00012590,-0.00046491,-0.00000186,0.00002089,0.00009149,0.00035230,-0 .00022154,0.00028530,-0.00014612,0.00005679,0.00011919,-0.00028352,0.0 0006366,-0.00006322,-0.00001906,0.00000014,0.00004206,0.00013865,0.000 25101,0.00021321,-0.00006108,0.00003767,-0.00002558,-0.31014689,0.1021 1834,0.03141788,-0.00582807,0.00445340,0.00095996,-0.00083547,0.002391 62,0.00086916,0.34451855,0.00012388,-0.00085347,-0.00051966,0.00020421 ,0.00048313,0.00054231,-0.00003004,0.00031543,0.00017139,-0.00007888,0 .00000307,-0.00001172,-0.00185133,-0.00346074,-0.00305083,-0.00126765, 0.00007875,0.00008577,0.00018977,-0.00006994,0.00001813,0.00003008,0.0 0004423,0.00003417,-0.00020016,0.00007325,0.00003547,-0.03977357,0.003 72939,-0.00119732,-0.00008658,0.00002934,0.00001418,-0.00048574,-0.000 20682,-0.00031023,0.00007739,0.00002409,0.00003494,0.00045311,0.000150 98,-0.00006679,0.00003918,-0.00000823,0.00000433,0.00008155,0.00003642 ,-0.00006753,-0.00001572,0.00002238,-0.00001307,-0.00005714,0.00004070 ,0.00028518,-0.00005225,0.00003589,-0.00005883,0.11496973,-0.09961148, -0.00864481,0.00296282,0.00006509,0.00097932,0.03111793,-0.00999566,-0 .00463468,-0.10636110,0.10909570,-0.00005786,-0.00053942,0.00008453,0. 00014548,0.00037745,-0.00019079,0.00007022,0.00013936,0.00012439,-0.00 003554,-0.00001401,0.00002609,-0.00094383,-0.00216308,-0.00125636,-0.0 0068081,-0.00004507,0.00008050,0.00007991,-0.00011698,0.00003072,0.000 02642,0.00001770,0.00000759,-0.00010780,0.00003877,0.00000141,-0.02216 877,0.00170792,0.00028572,-0.00016371,-0.00007799,-0.00003416,-0.00067 607,-0.00043564,-0.00024426,0.00014724,0.00004911,0.00003268,0.0003018 8,0.00085825,-0.00021213,0.00005288,0.00001510,0.00000645,-0.00007215, 0.00009602,-0.00003816,-0.00000304,0.00000073,0.00001398,0.00005379,0. 00004065,0.00007643,0.00002308,0.00003391,0.00001870,0.03794314,-0.009 96241,-0.06616205,0.03642131,-0.01485372,-0.00002071,-0.02057136,0.008 44866,0.00347822,-0.02979050,0.01639437,0.06390411,-0.00137643,0.00173 832,0.00018991,0.00056432,0.00002161,-0.00005497,0.00645982,0.00028596 ,0.00177067,-0.00137913,0.00005064,0.00034628,-0.00266487,-0.00138144, 0.00217117,0.00003966,0.00035123,-0.00039143,-0.05369427,0.03178474,0. 01809960,-0.00086610,-0.00128500,-0.00097923,-0.11949280,0.03321669,0. 01958303,0.00366468,0.00024365,-0.00015448,0.00272214,-0.00249128,-0.0 0568472,-0.00067190,-0.00045185,-0.00129782,0.00040313,0.00042933,0.00 095281,0.00085617,0.00037607,0.00077519,-0.00350893,0.00292854,0.00119 602,-0.00009814,0.00106013,0.00320337,-0.00008878,0.00093059,-0.000528 55,0.00150895,0.00053359,-0.00061613,0.00021452,0.00000769,0.00030871, -0.00097034,-0.00083905,-0.00042171,0.00002059,0.00010984,0.00000893,0 .00007511,0.00018773,0.00004136,0.00012579,0.00002602,0.00001635,0.635 02219,0.00167618,-0.00165465,-0.00062317,-0.00052254,-0.00010882,0.000 01263,-0.00942168,0.00258935,0.00119169,-0.00072332,-0.00027718,-0.000 27221,0.00240179,0.00225482,-0.00229927,0.00002426,-0.00055612,0.00028 635,0.00983512,0.00330632,0.00573345,-0.00641955,0.00181496,0.00020016 ,0.06890692,-0.16157163,-0.05597244,-0.00360268,-0.00051775,0.00016047 ,-0.00420085,0.00317398,0.00691078,0.00037875,0.00057587,0.00124285,0. 00008372,-0.00042937,-0.00111060,-0.00072216,-0.00039920,-0.00072977,0 .00669770,-0.00497072,0.00016470,0.00144867,-0.00205811,-0.00281267,0. 00009889,-0.00067941,0.00031273,-0.00186500,-0.00102311,0.00106476,-0. 00018235,0.00001801,-0.00032669,0.00087363,0.00090102,0.00036777,-0.00 003873,-0.00010824,-0.00001788,-0.00008386,-0.00020197,-0.00002054,-0. 00011980,-0.00004973,-0.00002641,0.08428739,0.57326687,0.00249523,-0.0 0135375,-0.00015797,-0.00025761,-0.00008500,0.00000654,-0.00663566,-0. 00045461,-0.00177410,-0.00032639,0.00018916,-0.00005788,0.00108141,0.0 0265822,-0.00163064,0.00005613,-0.00023699,0.00017117,0.01108953,0.003 31010,-0.00233503,-0.00019046,-0.00049439,0.00266285,0.03705200,-0.055 74420,-0.09562657,-0.00195874,-0.00029171,0.00004324,-0.00901926,0.003 82406,0.00454563,-0.00107333,0.00111571,0.00118750,0.00191939,-0.00041 446,-0.00070835,0.00001030,-0.00036548,-0.00049711,0.00657589,-0.00395 483,-0.00005052,0.00117918,-0.00147583,-0.00179393,0.00002542,-0.00031 005,0.00027261,-0.00257803,-0.00130754,0.00068527,-0.00007090,0.000105 17,-0.00036932,0.00043204,0.00036265,0.00031111,-0.00004755,-0.0000765 5,0.00000498,-0.00007589,-0.00010184,-0.00002916,-0.00005747,-0.000031 95,-0.00001658,0.04860029,-0.03836446,0.64812521,-0.00085789,0.0002456 1,0.00060704,-0.00001824,0.00002822,-0.00007430,0.00067148,-0.00088250 ,-0.00065297,-0.00182928,0.00052750,-0.00113143,0.00033199,-0.00081748 ,0.00026893,0.00003549,0.00006249,-0.00008453,0.00649552,0.00158024,-0 .00080432,-0.00001574,-0.00013056,0.00009829,-0.00495928,0.03067442,-0 .00729023,-0.00033357,0.00004546,-0.00012696,0.00005905,-0.00005269,0. 00024012,-0.00000173,-0.00022699,-0.00006063,-0.00011805,0.00001581,-0 .00004882,0.00002808,0.00004367,-0.00000417,-0.00015563,0.00030148,-0. 00036224,-0.00106022,0.00056144,-0.00076998,-0.00001009,-0.00024114,0. 00023560,0.00078105,0.00028179,-0.00027079,-0.00004035,-0.00008082,0.0 0008552,0.00007328,0.00007890,0.00007375,-0.00000170,-0.00001413,-0.00 000852,-0.00000218,-0.00001940,-0.00000200,-0.00000868,-0.00000555,-0. 00000261,-0.06955114,-0.03625234,0.01745516,0.06926510,0.00004625,0.00 025972,0.00005210,0.00009555,0.00002722,-0.00001052,0.00078900,0.00007 783,-0.00024849,-0.00010140,0.00060892,0.00054399,-0.00063923,-0.00011 042,0.00045211,-0.00002612,0.00002085,0.00000547,-0.00663961,-0.000794 68,0.00069071,0.00038484,-0.00007655,0.00005251,0.01118122,-0.03238460 ,0.00244010,0.00084753,0.00012167,-0.00004528,0.00014129,-0.00047539,- 0.00090535,-0.00015670,0.00009484,-0.00004525,0.00030686,0.00006734,0. 00018330,0.00016063,0.00004337,0.00011041,-0.00045832,0.00031970,0.000 08194,0.00044862,0.00011087,0.00055213,-0.00008496,0.00030535,-0.00024 546,-0.00006117,0.00003969,-0.00009671,0.00006097,0.00003529,0.0000146 0,-0.00019299,-0.00020004,-0.00010262,0.00000330,0.00002213,0.00000939 ,0.00002035,0.00005045,0.00000419,0.00002544,0.00001108,0.00000689,-0. 03069254,-0.25469490,0.12249233,0.02750176,0.28892798,-0.00020597,-0.0 0028024,-0.00023574,-0.00000968,0.00001945,0.00000444,0.00047960,0.001 49280,0.00062172,-0.00007848,-0.00044026,-0.00017619,0.00003400,-0.000 11708,0.00008377,-0.00000511,-0.00000277,-0.00000021,-0.00349259,-0.00 036908,0.00039241,-0.00018874,0.00003927,-0.00018249,0.00399419,-0.023 29032,0.00999339,0.00012959,-0.00004225,0.00000218,0.00255801,-0.00034 146,-0.00112086,0.00039095,-0.00028151,-0.00036509,-0.00088451,-0.0000 9995,0.00016017,-0.00011984,0.00004727,0.00007688,-0.00245515,0.001387 46,-0.00070516,-0.00004656,-0.00015029,0.00053149,-0.00000851,0.000118 26,-0.00007661,0.00025518,0.00012857,0.00013144,-0.00000850,-0.0000082 1,0.00004052,-0.00004205,-0.00002004,-0.00002929,0.00000541,0.00001734 ,-0.00000765,0.00000213,0.00000421,0.00001203,0.00000835,-0.00000058,0 .00000085,0.01656605,0.12593819,-0.14416822,-0.02273693,-0.13279479,0. 14632334,-0.00029929,0.00032991,-0.00044618,-0.00005786,-0.00004040,0. 00006475,0.00022147,-0.00066783,-0.00081128,-0.00095116,-0.00060407,0. 00118978,0.00008664,-0.00027694,0.00009659,0.00004582,-0.00000235,-0.0 0001044,0.00656900,-0.00062753,0.00310839,-0.00061290,0.00028308,-0.00 051194,-0.00195873,0.01365904,0.03062741,-0.00015037,-0.00000374,-0.00 000576,-0.00400534,0.00197173,0.00020473,-0.00077159,0.00012537,0.0003 1941,0.00099955,-0.00012725,0.00002108,0.00033657,0.00003054,-0.000027 74,0.00041576,-0.00018167,-0.00197068,-0.00010501,0.00044916,-0.000797 03,0.00005719,-0.00016068,0.00004591,0.00041915,-0.00007133,-0.0002405 6,-0.00000225,-0.00004696,0.00003219,0.00001941,0.00003641,0.00004614, -0.00001663,-0.00002539,-0.00000390,-0.00000149,-0.00000285,-0.0000051 1,-0.00000051,-0.00000545,-0.00000485,-0.08315359,-0.01421226,-0.07493 121,0.00259206,-0.00044282,0.00679469,0.08640384,-0.00066601,0.0000318 9,0.00010657,0.00005457,0.00006739,-0.00004291,0.00160232,0.00087685,0 .00104998,-0.00014385,-0.00005880,0.00000328,-0.00023715,-0.00068279,0 .00041426,-0.00001070,0.00012341,-0.00010794,-0.00658047,0.00054764,-0 .00158633,0.00069393,-0.00024046,0.00038074,0.00655479,-0.01521757,-0. 03535212,0.00054210,0.00001534,0.00000100,0.00655962,-0.00159517,-0.00 197741,0.00114900,-0.00054909,-0.00075872,-0.00232823,-0.00030801,0.00 039772,-0.00039399,0.00006977,0.00013658,-0.00338435,0.00150067,0.0020 4979,-0.00082012,0.00054778,0.00079788,-0.00004668,0.00007814,-0.00006 680,0.00061115,0.00048490,-0.00008740,-0.00000214,-0.00003155,0.000120 54,-0.00011233,-0.00010688,-0.00007706,0.00002657,0.00004955,-0.000004 36,0.00001460,0.00002191,0.00001739,0.00001530,0.00000919,0.00000586,- 0.01023452,-0.06277490,-0.02127134,0.00805660,0.00698919,0.03356188,0. 00347224,0.06995854,-0.00037691,0.00051907,0.00024358,0.00002766,-0.00 001330,0.00003640,0.00056124,-0.00048473,0.00008625,0.00031989,0.00061 837,0.00016032,-0.00021526,-0.00042577,0.00007049,0.00000510,0.0000713 2,-0.00004920,-0.00246369,-0.00036091,-0.00160767,0.00035797,-0.000003 11,0.00020359,0.00327581,-0.00773361,-0.01006594,0.00012428,0.00005935 ,0.00002679,-0.00020492,0.00025249,-0.00101735,-0.00032632,0.00017325, 0.00028789,0.00069251,0.00000290,0.00018425,0.00013674,-0.00000282,-0. 00002819,-0.00315321,0.00281805,-0.00349447,-0.00023825,0.00019674,0.0 0057754,0.00004795,0.00005298,-0.00007715,0.00023196,0.00013913,-0.000 33487,0.00001863,-0.00001853,0.00001962,-0.00000929,-0.00001785,0.0000 0485,0.00000388,-0.00000435,0.00000519,0.00000866,0.00000925,-0.000007 66,-0.00000083,0.00000448,0.00000028,-0.06640593,-0.03204693,-0.342864 30,-0.00537094,-0.00128970,-0.01472108,0.07387576,0.03647901,0.3722598 1,0.00014612,-0.00011225,0.00003959,-0.00004327,-0.00000878,-0.0000054 1,-0.00026821,0.00007709,-0.00005295,0.00023768,0.00005830,-0.00004095 ,0.00028766,0.00022567,-0.00026007,0.00001083,-0.00006175,-0.00000329, 0.00329282,0.00307428,0.00209378,-0.00115300,0.00004169,-0.00003670,-0 .02876437,-0.00024531,0.00164118,-0.00047324,-0.00006123,0.00001027,-0 .00028768,0.00012612,0.00045945,0.00014975,0.00010124,0.00023331,-0.00 000417,-0.00002024,-0.00009072,-0.00014829,-0.00005422,-0.00011863,0.0 0034671,0.00022059,-0.00028807,0.00013455,-0.00025269,-0.00020834,-0.0 0006081,-0.00003580,0.00002476,-0.00028563,-0.00005763,0.00006273,-0.0 0001888,0.00000060,-0.00004217,0.00012751,0.00011653,0.00005645,-0.000 00066,-0.00001511,0.00000091,-0.00000904,-0.00002505,-0.00000833,-0.00 002200,-0.00000451,-0.00000279,-0.31416064,-0.09834589,-0.03074949,-0. 00136933,-0.00251776,-0.00093553,-0.00607975,-0.00439225,-0.00092250,0 .34841537,0.00003349,0.00031686,0.00017071,0.00007968,0.00000181,-0.00 001184,-0.00013564,-0.00085282,-0.00051830,-0.00019817,0.00048575,0.00 054351,-0.00019612,-0.00007065,0.00002329,-0.00002937,0.00004589,0.000 03430,0.00172238,-0.00354785,-0.00309649,0.00129021,0.00005516,0.00008 286,0.04035073,0.00302619,-0.00135212,0.00021002,0.00007074,0.00003473 ,0.00048628,-0.00021790,-0.00031987,0.00008450,0.00002596,0.00000976,- 0.00007681,0.00002585,0.00003677,-0.00003667,-0.00000656,0.00000656,-0 .00045678,0.00015539,-0.00006043,0.00005607,0.00004435,0.00028870,0.00 005380,0.00003555,-0.00005941,-0.00007591,0.00003899,-0.00006849,0.000 01641,0.00002208,-0.00001236,-0.00002928,-0.00005135,-0.00003287,0.000 00564,0.00000936,0.00000445,0.00000591,0.00001142,-0.00000045,0.000005 06,0.00000797,0.00000398,-0.11119406,-0.09582538,-0.00772242,-0.031281 81,-0.00939690,-0.00451589,-0.00285795,0.00019307,0.00100522,0.1021684 0,0.10539699,-0.00006751,0.00014097,0.00012452,0.00003551,-0.00001463, 0.00002602,0.00004886,-0.00054084,0.00008458,-0.00014009,0.00038004,-0 .00019022,-0.00008290,-0.00011595,0.00003160,-0.00002611,0.00001835,0. 00000770,0.00088905,-0.00218815,-0.00126681,0.00068379,-0.00005747,0.0 0007872,0.02228360,0.00131270,0.00021065,0.00010996,0.00003701,0.00000 110,0.00066726,-0.00044787,-0.00024722,0.00016151,-0.00008110,-0.00003 528,-0.00014589,0.00005180,0.00003335,-0.00005205,0.00001619,0.0000069 6,-0.00028716,0.00086212,-0.00021005,-0.00005301,0.00004221,0.00007723 ,-0.00002222,0.00003445,0.00001869,0.00007435,0.00009478,-0.00003851,0 .00000315,0.00000070,0.00001406,-0.00001727,-0.00002648,-0.00001671,0. 00000495,0.00000582,0.00000026,0.00000276,0.00000692,0.00000087,0.0000 0294,0.00000395,0.00000256,-0.03729478,-0.00896348,-0.06593644,0.02073 797,0.00809200,0.00341395,-0.03666016,-0.01419011,0.00010102,0.0291435 0,0.01552609,0.06370739||0.00000323,0.00000424,-0.00000200,0.00000033, -0.00000018,-0.00000046,-0.00000281,0.00000448,0.00000147,-0.00000020, -0.00000043,0.00000035,0.00000359,-0.00000302,0.00000597,0.00000315,-0 .00000102,0.00000126,-0.00000714,0.00000091,-0.00000409,-0.00000272,-0 .00000081,0.00000115,0.00001525,-0.00000909,0.00000531,-0.00001398,-0. 00000565,-0.00000538,0.00002509,-0.00000933,-0.00001330,-0.00003735,-0 .00000802,-0.00001632,0.00000227,-0.00000741,-0.00000802,0.00003316,0. 00000644,0.00001311,-0.00003149,0.00000999,0.00001367,0.00001204,0.000 00391,-0.00000291,-0.00000092,-0.00000102,0.00000204,-0.00000541,0.000 00624,0.00000193,-0.00000022,-0.00000249,0.00000284,0.00000914,0.00000 622,0.00000333,-0.00000042,-0.00000036,-0.00000207,0.00000166,0.000000 09,-0.00000027,0.00000099,0.00000107,0.00000195,-0.00000558,0.00000509 ,0.00000138,-0.00000231,0.00000126,0.00000172,0.00000199,-0.00000266,- 0.00000208,-0.00000133,0.00000157,-0.00000059|||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:57:29 2013.