Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65254/Gau-8198.inp -scrdir=/home/scan-user-1/run/65254/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8199. 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: EM64L-G09RevC.01 23-Sep-2011 2-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861487.cx1b/rwf ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.48916 -0.19573 -0.19565 C 2.83678 0.33642 -1.5596 C 2.7901 -2.31747 -1.55977 C 2.49025 -1.77065 -0.18411 H 2.85397 -3.44143 -1.49017 H 2.71154 -2.3376 0.72149 H 2.6985 0.37146 0.71404 H 2.93315 1.45743 -1.48851 C 4.19445 -0.25424 -1.98682 H 4.98071 0.10433 -1.27334 H 4.46246 0.13603 -3.00203 C 4.16527 -1.77082 -2.00042 H 4.946 -2.17314 -1.30458 H 4.40242 -2.15419 -3.02575 C 1.46818 -2.01992 -3.12784 C 1.28361 -1.54319 -1.72032 C 1.23237 -0.19567 -1.74062 C 1.38181 0.25114 -3.16205 O 1.52255 -0.89314 -3.97246 H 1.21368 -2.24045 -0.88476 H 1.10874 0.51908 -0.92633 O 1.40481 1.33114 -3.72151 O 1.57374 -3.1114 -3.65459 The following ModRedundant input section has been read: B 2 17 F B 3 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5048 estimate D2E/DX2 ! ! R2 R(1,4) 1.575 estimate D2E/DX2 ! ! R3 R(1,7) 1.0923 estimate D2E/DX2 ! ! R4 R(1,21) 1.7177 estimate D2E/DX2 ! ! R5 R(2,8) 1.1274 estimate D2E/DX2 ! ! R6 R(2,9) 1.541 estimate D2E/DX2 ! ! R7 R(2,17) 1.7 Frozen ! ! R8 R(2,21) 1.8495 estimate D2E/DX2 ! ! R9 R(3,4) 1.5104 estimate D2E/DX2 ! ! R10 R(3,5) 1.1279 estimate D2E/DX2 ! ! R11 R(3,12) 1.5441 estimate D2E/DX2 ! ! R12 R(3,16) 1.7014 Frozen ! ! R13 R(3,20) 1.7166 estimate D2E/DX2 ! ! R14 R(4,6) 1.0911 estimate D2E/DX2 ! ! R15 R(4,16) 1.9666 estimate D2E/DX2 ! ! R16 R(4,20) 1.5301 estimate D2E/DX2 ! ! R17 R(9,10) 1.1206 estimate D2E/DX2 ! ! R18 R(9,11) 1.1202 estimate D2E/DX2 ! ! R19 R(9,12) 1.5169 estimate D2E/DX2 ! ! R20 R(12,13) 1.1205 estimate D2E/DX2 ! ! R21 R(12,14) 1.12 estimate D2E/DX2 ! ! R22 R(15,16) 1.4975 estimate D2E/DX2 ! ! R23 R(15,19) 1.4092 estimate D2E/DX2 ! ! R24 R(15,23) 1.2165 estimate D2E/DX2 ! ! R25 R(16,17) 1.3486 estimate D2E/DX2 ! ! R26 R(16,20) 1.0905 estimate D2E/DX2 ! ! R27 R(17,18) 1.4975 estimate D2E/DX2 ! ! R28 R(17,21) 1.0905 estimate D2E/DX2 ! ! R29 R(18,19) 1.4092 estimate D2E/DX2 ! ! R30 R(18,22) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,4) 111.1071 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.8023 estimate D2E/DX2 ! ! A3 A(4,1,7) 120.8654 estimate D2E/DX2 ! ! A4 A(4,1,21) 114.8227 estimate D2E/DX2 ! ! A5 A(7,1,21) 106.99 estimate D2E/DX2 ! ! A6 A(1,2,8) 108.314 estimate D2E/DX2 ! ! A7 A(1,2,9) 108.6185 estimate D2E/DX2 ! ! A8 A(1,2,17) 76.574 estimate D2E/DX2 ! ! A9 A(8,2,9) 108.8625 estimate D2E/DX2 ! ! A10 A(8,2,17) 113.4913 estimate D2E/DX2 ! ! A11 A(8,2,21) 87.7115 estimate D2E/DX2 ! ! A12 A(9,2,17) 133.0005 estimate D2E/DX2 ! ! A13 A(9,2,21) 162.9359 estimate D2E/DX2 ! ! A14 A(4,3,5) 108.4093 estimate D2E/DX2 ! ! A15 A(4,3,12) 107.972 estimate D2E/DX2 ! ! A16 A(5,3,12) 108.661 estimate D2E/DX2 ! ! A17 A(5,3,16) 120.6273 estimate D2E/DX2 ! ! A18 A(5,3,20) 94.155 estimate D2E/DX2 ! ! A19 A(12,3,16) 126.9088 estimate D2E/DX2 ! ! A20 A(12,3,20) 156.0975 estimate D2E/DX2 ! ! A21 A(1,4,3) 110.8232 estimate D2E/DX2 ! ! A22 A(1,4,6) 121.7237 estimate D2E/DX2 ! ! A23 A(1,4,16) 83.0037 estimate D2E/DX2 ! ! A24 A(1,4,20) 107.6435 estimate D2E/DX2 ! ! A25 A(3,4,6) 121.8404 estimate D2E/DX2 ! ! A26 A(6,4,16) 146.3938 estimate D2E/DX2 ! ! A27 A(6,4,20) 112.937 estimate D2E/DX2 ! ! A28 A(2,9,10) 108.6022 estimate D2E/DX2 ! ! A29 A(2,9,11) 109.1784 estimate D2E/DX2 ! ! A30 A(2,9,12) 111.6385 estimate D2E/DX2 ! ! A31 A(10,9,11) 107.3177 estimate D2E/DX2 ! ! A32 A(10,9,12) 109.8222 estimate D2E/DX2 ! ! A33 A(11,9,12) 110.1697 estimate D2E/DX2 ! ! A34 A(3,12,9) 111.625 estimate D2E/DX2 ! ! A35 A(3,12,13) 108.433 estimate D2E/DX2 ! ! A36 A(3,12,14) 109.186 estimate D2E/DX2 ! ! A37 A(9,12,13) 109.877 estimate D2E/DX2 ! ! A38 A(9,12,14) 110.2637 estimate D2E/DX2 ! ! A39 A(13,12,14) 107.3413 estimate D2E/DX2 ! ! A40 A(16,15,19) 108.2733 estimate D2E/DX2 ! ! A41 A(16,15,23) 134.6932 estimate D2E/DX2 ! ! A42 A(19,15,23) 117.0335 estimate D2E/DX2 ! ! A43 A(3,16,15) 80.4843 estimate D2E/DX2 ! ! A44 A(3,16,17) 119.3254 estimate D2E/DX2 ! ! A45 A(4,16,15) 128.4455 estimate D2E/DX2 ! ! A46 A(4,16,17) 98.6636 estimate D2E/DX2 ! ! A47 A(15,16,17) 107.9764 estimate D2E/DX2 ! ! A48 A(15,16,20) 121.6363 estimate D2E/DX2 ! ! A49 A(17,16,20) 130.3873 estimate D2E/DX2 ! ! A50 A(2,17,16) 105.9782 estimate D2E/DX2 ! ! A51 A(2,17,18) 85.0375 estimate D2E/DX2 ! ! A52 A(16,17,18) 107.9764 estimate D2E/DX2 ! ! A53 A(16,17,21) 130.3873 estimate D2E/DX2 ! ! A54 A(18,17,21) 121.6363 estimate D2E/DX2 ! ! A55 A(17,18,19) 108.2733 estimate D2E/DX2 ! ! A56 A(17,18,22) 134.6932 estimate D2E/DX2 ! ! A57 A(19,18,22) 117.0335 estimate D2E/DX2 ! ! A58 A(15,19,18) 107.5006 estimate D2E/DX2 ! ! A59 A(1,21,17) 87.3502 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -173.898 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -55.8076 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 75.4517 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -21.4716 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 96.6188 estimate D2E/DX2 ! ! D6 D(7,1,2,17) -132.1219 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -2.1054 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 151.8789 estimate D2E/DX2 ! ! D9 D(2,1,4,16) -52.5279 estimate D2E/DX2 ! ! D10 D(2,1,4,20) -75.48 estimate D2E/DX2 ! ! D11 D(7,1,4,3) -154.8278 estimate D2E/DX2 ! ! D12 D(7,1,4,6) -0.8435 estimate D2E/DX2 ! ! D13 D(7,1,4,16) 154.7497 estimate D2E/DX2 ! ! D14 D(7,1,4,20) 131.7976 estimate D2E/DX2 ! ! D15 D(21,1,4,3) 74.5162 estimate D2E/DX2 ! ! D16 D(21,1,4,6) -131.4995 estimate D2E/DX2 ! ! D17 D(21,1,4,16) 24.0937 estimate D2E/DX2 ! ! D18 D(21,1,4,20) 1.1416 estimate D2E/DX2 ! ! D19 D(4,1,21,17) -45.9293 estimate D2E/DX2 ! ! D20 D(7,1,21,17) 176.9855 estimate D2E/DX2 ! ! D21 D(1,2,9,10) -63.2897 estimate D2E/DX2 ! ! D22 D(1,2,9,11) 179.9922 estimate D2E/DX2 ! ! D23 D(1,2,9,12) 57.9381 estimate D2E/DX2 ! ! D24 D(8,2,9,10) 54.4525 estimate D2E/DX2 ! ! D25 D(8,2,9,11) -62.2655 estimate D2E/DX2 ! ! D26 D(8,2,9,12) 175.6804 estimate D2E/DX2 ! ! D27 D(17,2,9,10) -152.0953 estimate D2E/DX2 ! ! D28 D(17,2,9,11) 91.1867 estimate D2E/DX2 ! ! D29 D(17,2,9,12) -30.8674 estimate D2E/DX2 ! ! D30 D(21,2,9,10) -111.2936 estimate D2E/DX2 ! ! D31 D(21,2,9,11) 131.9884 estimate D2E/DX2 ! ! D32 D(21,2,9,12) 9.9343 estimate D2E/DX2 ! ! D33 D(1,2,17,16) -71.656 estimate D2E/DX2 ! ! D34 D(1,2,17,18) -178.956 estimate D2E/DX2 ! ! D35 D(8,2,17,16) -176.0446 estimate D2E/DX2 ! ! D36 D(8,2,17,18) 76.6555 estimate D2E/DX2 ! ! D37 D(9,2,17,16) 31.4176 estimate D2E/DX2 ! ! D38 D(9,2,17,18) -75.8823 estimate D2E/DX2 ! ! D39 D(5,3,4,1) 175.9987 estimate D2E/DX2 ! ! D40 D(5,3,4,6) 22.0498 estimate D2E/DX2 ! ! D41 D(12,3,4,1) 58.4508 estimate D2E/DX2 ! ! D42 D(12,3,4,6) -95.4981 estimate D2E/DX2 ! ! D43 D(4,3,12,9) -57.1228 estimate D2E/DX2 ! ! D44 D(4,3,12,13) 64.0522 estimate D2E/DX2 ! ! D45 D(4,3,12,14) -179.2918 estimate D2E/DX2 ! ! D46 D(5,3,12,9) -174.5083 estimate D2E/DX2 ! ! D47 D(5,3,12,13) -53.3333 estimate D2E/DX2 ! ! D48 D(5,3,12,14) 63.3227 estimate D2E/DX2 ! ! D49 D(16,3,12,9) 27.6501 estimate D2E/DX2 ! ! D50 D(16,3,12,13) 148.8251 estimate D2E/DX2 ! ! D51 D(16,3,12,14) -94.5188 estimate D2E/DX2 ! ! D52 D(20,3,12,9) -12.5618 estimate D2E/DX2 ! ! D53 D(20,3,12,13) 108.6132 estimate D2E/DX2 ! ! D54 D(20,3,12,14) -134.7308 estimate D2E/DX2 ! ! D55 D(5,3,16,15) -77.6166 estimate D2E/DX2 ! ! D56 D(5,3,16,17) 177.0306 estimate D2E/DX2 ! ! D57 D(12,3,16,15) 77.847 estimate D2E/DX2 ! ! D58 D(12,3,16,17) -27.5058 estimate D2E/DX2 ! ! D59 D(1,4,16,15) 119.8804 estimate D2E/DX2 ! ! D60 D(1,4,16,17) -1.423 estimate D2E/DX2 ! ! D61 D(6,4,16,15) -99.5416 estimate D2E/DX2 ! ! D62 D(6,4,16,17) 139.155 estimate D2E/DX2 ! ! D63 D(16,4,20,3) 61.4965 estimate D2E/DX2 ! ! D64 D(2,9,12,3) -0.9527 estimate D2E/DX2 ! ! D65 D(2,9,12,13) -121.2847 estimate D2E/DX2 ! ! D66 D(2,9,12,14) 120.5945 estimate D2E/DX2 ! ! D67 D(10,9,12,3) 119.564 estimate D2E/DX2 ! ! D68 D(10,9,12,13) -0.768 estimate D2E/DX2 ! ! D69 D(10,9,12,14) -118.8888 estimate D2E/DX2 ! ! D70 D(11,9,12,3) -122.4345 estimate D2E/DX2 ! ! D71 D(11,9,12,13) 117.2336 estimate D2E/DX2 ! ! D72 D(11,9,12,14) -0.8872 estimate D2E/DX2 ! ! D73 D(19,15,16,3) -117.8911 estimate D2E/DX2 ! ! D74 D(19,15,16,4) -117.3794 estimate D2E/DX2 ! ! D75 D(19,15,16,17) -0.0061 estimate D2E/DX2 ! ! D76 D(19,15,16,20) -179.9687 estimate D2E/DX2 ! ! D77 D(23,15,16,3) 62.1047 estimate D2E/DX2 ! ! D78 D(23,15,16,4) 62.6164 estimate D2E/DX2 ! ! D79 D(23,15,16,17) 179.9897 estimate D2E/DX2 ! ! D80 D(23,15,16,20) 0.0271 estimate D2E/DX2 ! ! D81 D(16,15,19,18) 0.0097 estimate D2E/DX2 ! ! D82 D(23,15,19,18) -179.9869 estimate D2E/DX2 ! ! D83 D(3,16,17,2) -0.8816 estimate D2E/DX2 ! ! D84 D(3,16,17,18) 89.0215 estimate D2E/DX2 ! ! D85 D(3,16,17,21) -90.9368 estimate D2E/DX2 ! ! D86 D(4,16,17,2) 45.3859 estimate D2E/DX2 ! ! D87 D(4,16,17,18) 135.2889 estimate D2E/DX2 ! ! D88 D(4,16,17,21) -44.6693 estimate D2E/DX2 ! ! D89 D(15,16,17,2) -89.903 estimate D2E/DX2 ! ! D90 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D91 D(15,16,17,21) -179.9582 estimate D2E/DX2 ! ! D92 D(20,16,17,2) 90.0552 estimate D2E/DX2 ! ! D93 D(20,16,17,18) 179.9582 estimate D2E/DX2 ! ! D94 D(20,16,17,21) 0.0 estimate D2E/DX2 ! ! D95 D(2,17,18,19) 105.2135 estimate D2E/DX2 ! ! D96 D(2,17,18,22) -74.7823 estimate D2E/DX2 ! ! D97 D(16,17,18,19) 0.0061 estimate D2E/DX2 ! ! D98 D(16,17,18,22) -179.9897 estimate D2E/DX2 ! ! D99 D(21,17,18,19) 179.9687 estimate D2E/DX2 ! ! D100 D(21,17,18,22) -0.0271 estimate D2E/DX2 ! ! D101 D(16,17,21,1) 56.2437 estimate D2E/DX2 ! ! D102 D(18,17,21,1) -123.7096 estimate D2E/DX2 ! ! D103 D(17,18,19,15) -0.0097 estimate D2E/DX2 ! ! D104 D(22,18,19,15) 179.9869 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489164 -0.195732 -0.195651 2 6 0 2.836778 0.336417 -1.559602 3 6 0 2.790096 -2.317473 -1.559774 4 6 0 2.490252 -1.770647 -0.184106 5 1 0 2.853970 -3.441427 -1.490174 6 1 0 2.711535 -2.337597 0.721488 7 1 0 2.698495 0.371459 0.714044 8 1 0 2.933147 1.457427 -1.488509 9 6 0 4.194452 -0.254240 -1.986822 10 1 0 4.980713 0.104332 -1.273336 11 1 0 4.462463 0.136035 -3.002034 12 6 0 4.165275 -1.770815 -2.000423 13 1 0 4.945996 -2.173145 -1.304578 14 1 0 4.402417 -2.154188 -3.025749 15 6 0 1.468176 -2.019921 -3.127837 16 6 0 1.283615 -1.543187 -1.720315 17 6 0 1.232373 -0.195673 -1.740615 18 6 0 1.381815 0.251144 -3.162050 19 8 0 1.522554 -0.893145 -3.972460 20 1 0 1.213676 -2.240448 -0.884763 21 1 0 1.108740 0.519081 -0.926334 22 8 0 1.404805 1.331144 -3.721511 23 8 0 1.573741 -3.111395 -3.654585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504785 0.000000 3 C 2.540310 2.654300 0.000000 4 C 1.574958 2.540037 1.510425 0.000000 5 H 3.513319 3.778520 1.127917 2.151653 0.000000 6 H 2.340551 3.517017 2.282703 1.091100 2.475920 7 H 1.092278 2.278117 3.522640 2.332093 4.406909 8 H 2.145119 1.127389 3.778281 3.509713 4.899494 9 C 2.473807 1.540997 2.532097 2.907503 3.493094 10 H 2.731164 2.175378 3.278108 3.302176 4.140346 11 H 3.446703 2.182571 3.301004 3.932654 4.203713 12 C 2.923600 2.529754 1.544061 2.470771 2.184220 13 H 3.343038 3.288121 2.175744 2.729129 2.453479 14 H 3.937708 3.286932 2.185252 3.446507 2.532324 15 C 3.601083 3.144003 2.072397 3.126072 2.573527 16 C 2.365077 2.443574 1.701404 1.966634 2.474327 17 C 1.991592 1.700000 2.638416 2.546669 3.636924 18 C 3.197725 2.166109 3.338912 3.766221 4.312480 19 O 3.960430 3.010131 3.075130 4.007252 3.798440 20 H 2.506513 3.119310 1.716587 1.530123 2.121187 21 H 1.717681 1.849462 3.357713 2.775308 4.364558 22 O 3.992352 2.777387 4.461450 4.828305 5.464098 23 O 4.615552 4.227484 2.549131 3.831686 2.536253 6 7 8 9 10 6 H 0.000000 7 H 2.709098 0.000000 8 H 4.397205 2.466907 0.000000 9 C 3.724830 3.150248 2.183806 0.000000 10 H 3.884779 3.038018 2.463674 1.120644 0.000000 11 H 4.800960 4.120224 2.525004 1.120178 1.804989 12 C 3.137420 3.756210 3.493099 1.516916 2.170201 13 H 3.020729 3.949823 4.155291 2.170823 2.277956 14 H 4.115156 4.823722 4.191136 2.175412 2.916554 15 C 4.057606 4.689609 4.114059 3.442691 4.504391 16 C 2.938103 3.404976 3.431964 3.194586 4.072179 17 C 3.582976 2.914877 2.385147 2.972870 3.789248 18 C 4.853000 4.095391 2.581180 3.089903 4.067046 19 O 5.053045 4.994535 3.699320 3.389689 4.498787 20 H 2.198422 3.403370 4.122544 3.747609 4.454160 21 H 3.666726 2.289095 2.127203 3.353249 3.909552 22 O 5.908252 4.718981 2.708888 3.647563 4.503969 23 O 4.587304 5.699146 5.235838 4.220532 5.255350 11 12 13 14 15 11 H 0.000000 12 C 2.174310 0.000000 13 H 2.906453 1.120534 0.000000 14 H 2.291132 1.120046 1.805067 0.000000 15 C 3.691846 2.933847 3.929756 2.939085 0.000000 16 C 3.816762 2.904176 3.739348 3.435755 1.497483 17 C 3.483488 3.339235 4.229837 3.941641 2.303881 18 C 3.086949 3.631163 4.693695 3.863708 2.272964 19 O 3.262515 3.412214 4.525036 3.283307 1.409244 20 H 4.548090 3.190170 3.756459 3.841788 2.268212 21 H 3.962665 3.967329 4.702732 4.733098 3.379695 22 O 3.360834 4.494940 5.537295 4.649441 3.403836 23 O 4.395036 3.354020 4.216035 3.051736 1.216522 16 17 18 19 20 16 C 0.000000 17 C 1.348641 0.000000 18 C 2.303881 1.497483 0.000000 19 O 2.356226 2.356226 1.409244 0.000000 20 H 1.090510 2.216740 3.379695 3.382973 0.000000 21 H 2.216740 1.090510 2.268212 3.382973 2.761836 22 O 3.504462 2.506960 1.216522 2.241495 4.565078 23 O 2.506960 3.504462 3.403836 2.241495 2.925767 21 22 23 21 H 0.000000 22 O 2.925767 0.000000 23 O 4.565078 4.446254 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439169 -1.316939 -0.881802 2 6 0 0.387048 -1.465719 0.183695 3 6 0 1.209381 1.051775 0.006774 4 6 0 1.951663 0.169740 -0.969144 5 1 0 1.656859 2.086224 -0.036520 6 1 0 2.959832 0.409950 -1.310311 7 1 0 2.082031 -2.149482 -1.176201 8 1 0 0.136222 -2.560312 0.283482 9 6 0 0.966146 -0.963423 1.520488 10 1 0 1.830077 -1.618301 1.804390 11 1 0 0.189844 -1.069909 2.320997 12 6 0 1.424165 0.479518 1.424700 13 1 0 2.514287 0.550560 1.674069 14 1 0 0.870490 1.112198 2.164743 15 6 0 -0.819121 1.409269 -0.221716 16 6 0 0.032039 0.568700 -1.122508 17 6 0 -0.441482 -0.693494 -1.084062 18 6 0 -1.617179 -0.717998 -0.156921 19 8 0 -1.811113 0.584373 0.345263 20 1 0 0.871476 0.991938 -1.675162 21 1 0 -0.098230 -1.592866 -1.596431 22 8 0 -2.387746 -1.578348 0.225113 23 8 0 -0.826625 2.582903 0.098365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1995190 1.0548224 0.7913225 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 484.2295803599 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.260162167236 A.U. after 16 cycles Convg = 0.9069D-08 -V/T = 1.0055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.64651 -1.46430 -1.45291 -1.37028 -1.26204 Alpha occ. eigenvalues -- -1.23701 -1.11040 -0.97129 -0.89950 -0.87526 Alpha occ. eigenvalues -- -0.81329 -0.80533 -0.69548 -0.66951 -0.66629 Alpha occ. eigenvalues -- -0.64319 -0.63476 -0.59626 -0.58909 -0.58039 Alpha occ. eigenvalues -- -0.56020 -0.55169 -0.52802 -0.51770 -0.50867 Alpha occ. eigenvalues -- -0.47434 -0.47045 -0.45201 -0.44709 -0.44377 Alpha occ. eigenvalues -- -0.43022 -0.42122 -0.37407 -0.32990 Alpha virt. eigenvalues -- -0.03177 -0.00396 0.01905 0.04708 0.05898 Alpha virt. eigenvalues -- 0.06158 0.08072 0.09363 0.10346 0.10539 Alpha virt. eigenvalues -- 0.11373 0.11586 0.12532 0.12908 0.13212 Alpha virt. eigenvalues -- 0.13432 0.13826 0.13960 0.14649 0.15107 Alpha virt. eigenvalues -- 0.15419 0.15736 0.16179 0.16403 0.16798 Alpha virt. eigenvalues -- 0.19165 0.22757 0.23100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243080 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171291 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162731 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.251613 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838828 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838410 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842571 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860241 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.134445 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899201 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893735 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148771 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.901295 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.891409 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.664428 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.153418 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101343 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.664649 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.249401 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.755653 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.777744 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.272835 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.282907 Mulliken atomic charges: 1 1 C -0.243080 2 C -0.171291 3 C -0.162731 4 C -0.251613 5 H 0.161172 6 H 0.161590 7 H 0.157429 8 H 0.139759 9 C -0.134445 10 H 0.100799 11 H 0.106265 12 C -0.148771 13 H 0.098705 14 H 0.108591 15 C 0.335572 16 C -0.153418 17 C -0.101343 18 C 0.335351 19 O -0.249401 20 H 0.244347 21 H 0.222256 22 O -0.272835 23 O -0.282907 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085650 2 C -0.031532 3 C -0.001558 4 C -0.090023 9 C 0.072619 12 C 0.058524 15 C 0.335572 16 C 0.090929 17 C 0.120912 18 C 0.335351 19 O -0.249401 22 O -0.272835 23 O -0.282907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7566 Y= -1.9995 Z= -1.3078 Tot= 6.2328 N-N= 4.842295803599D+02 E-N=-8.695847619980D+02 KE=-4.736915254932D+01 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 0.103919209 -0.153995115 0.064718934 2 6 0.040940335 -0.005302769 0.080490818 3 6 0.072977656 0.030915008 0.088153863 4 6 0.102664218 0.155263087 0.058279417 5 1 -0.013910115 0.008086066 -0.017243910 6 1 -0.013339724 0.003986383 0.001574344 7 1 -0.013281289 -0.003458365 -0.000218163 8 1 -0.006808241 -0.005731441 -0.014303066 9 6 -0.029327803 -0.001276202 -0.012829479 10 1 -0.003227697 0.002200768 0.001549984 11 1 -0.000760110 0.000464004 -0.000587285 12 6 -0.026375921 -0.000675398 -0.009282410 13 1 -0.002300652 -0.001706295 0.001125601 14 1 -0.001125352 -0.000479576 -0.000667691 15 6 -0.057948308 0.005708746 -0.044511919 16 6 0.011769673 -0.182637510 -0.095481362 17 6 0.053490465 0.161950326 -0.072132618 18 6 -0.049067100 -0.005172139 -0.038802439 19 8 0.005279959 0.002196415 0.000620136 20 1 -0.098089061 -0.023952572 0.017546482 21 1 -0.073266441 0.017452311 0.010555355 22 8 0.000292155 0.008245116 -0.005174260 23 8 -0.002505855 -0.012080847 -0.013380332 ------------------------------------------------------------------- Cartesian Forces: Max 0.182637510 RMS 0.054507876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092503687 RMS 0.019029445 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00403 0.00715 0.00889 0.00924 0.01174 Eigenvalues --- 0.01260 0.01694 0.01904 0.02001 0.02161 Eigenvalues --- 0.02652 0.02996 0.03123 0.03405 0.03753 Eigenvalues --- 0.04393 0.04741 0.04983 0.05733 0.07078 Eigenvalues --- 0.07247 0.07541 0.07692 0.07707 0.08109 Eigenvalues --- 0.08902 0.09283 0.09883 0.10338 0.11085 Eigenvalues --- 0.11298 0.11573 0.12981 0.14816 0.15643 Eigenvalues --- 0.17872 0.18451 0.22072 0.25000 0.25000 Eigenvalues --- 0.25277 0.25425 0.26928 0.27360 0.27524 Eigenvalues --- 0.29245 0.30774 0.30826 0.30891 0.31499 Eigenvalues --- 0.31510 0.31546 0.31559 0.31901 0.34551 Eigenvalues --- 0.34686 0.37723 0.42845 0.45379 0.96941 Eigenvalues --- 0.969411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.89327235D-01 EMin= 4.02747634D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.03615676 RMS(Int)= 0.00062373 Iteration 2 RMS(Cart)= 0.00053330 RMS(Int)= 0.00038592 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00038592 Iteration 1 RMS(Cart)= 0.00010682 RMS(Int)= 0.00005756 Iteration 2 RMS(Cart)= 0.00004657 RMS(Int)= 0.00006425 Iteration 3 RMS(Cart)= 0.00002033 RMS(Int)= 0.00007070 Iteration 4 RMS(Cart)= 0.00000890 RMS(Int)= 0.00007402 Iteration 5 RMS(Cart)= 0.00000391 RMS(Int)= 0.00007557 Iteration 6 RMS(Cart)= 0.00000174 RMS(Int)= 0.00007628 Iteration 7 RMS(Cart)= 0.00000078 RMS(Int)= 0.00007659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84363 0.01569 0.00000 0.01615 0.01633 2.85996 R2 2.97624 -0.08514 0.00000 -0.11834 -0.11895 2.85729 R3 2.06411 -0.00452 0.00000 -0.00410 -0.00410 2.06000 R4 3.24595 0.06835 0.00000 0.10412 0.10335 3.34930 R5 2.13046 -0.00718 0.00000 -0.00700 -0.00700 2.12345 R6 2.91206 -0.02975 0.00000 -0.03085 -0.03104 2.88102 R7 3.21253 0.01992 0.00000 0.00000 0.00000 3.21253 R8 3.49498 0.01503 0.00000 0.00577 0.00479 3.49976 R9 2.85429 0.00046 0.00000 -0.00697 -0.00729 2.84700 R10 2.13145 -0.00991 0.00000 -0.00967 -0.00967 2.12178 R11 2.91785 -0.03117 0.00000 -0.03270 -0.03280 2.88505 R12 3.21519 0.00859 0.00000 0.00000 0.00000 3.21519 R13 3.24388 0.01998 0.00000 0.02993 0.02910 3.27298 R14 2.06188 -0.00347 0.00000 -0.00314 -0.00314 2.05874 R15 3.71640 0.06057 0.00000 0.09814 0.09847 3.81487 R16 2.89151 0.06724 0.00000 0.10466 0.10388 2.99540 R17 2.11771 -0.00057 0.00000 -0.00055 -0.00055 2.11716 R18 2.11683 0.00051 0.00000 0.00049 0.00049 2.11732 R19 2.86656 -0.01265 0.00000 -0.01362 -0.01401 2.85255 R20 2.11750 -0.00029 0.00000 -0.00028 -0.00028 2.11722 R21 2.11658 0.00054 0.00000 0.00052 0.00052 2.11710 R22 2.82983 0.04255 0.00000 0.04195 0.04176 2.87160 R23 2.66309 0.01796 0.00000 0.01120 0.01140 2.67448 R24 2.29889 0.01642 0.00000 0.00687 0.00687 2.30577 R25 2.54856 0.09250 0.00000 0.07964 0.08035 2.62891 R26 2.06076 0.01814 0.00000 0.02913 0.02940 2.09017 R27 2.82983 0.03125 0.00000 0.03018 0.03019 2.86002 R28 2.06076 0.01704 0.00000 0.02758 0.02801 2.08878 R29 2.66309 0.01592 0.00000 0.00905 0.00936 2.67245 R30 2.29889 0.00970 0.00000 0.00406 0.00406 2.30296 A1 1.93918 0.01120 0.00000 0.01416 0.01397 1.95315 A2 2.12585 0.00498 0.00000 0.00923 0.00913 2.13498 A3 2.10950 -0.01257 0.00000 -0.01249 -0.01237 2.09713 A4 2.00403 0.00728 0.00000 0.00478 0.00444 2.00847 A5 1.86733 0.00414 0.00000 0.00498 0.00518 1.87251 A6 1.89044 0.01415 0.00000 0.01820 0.01839 1.90883 A7 1.89575 -0.02475 0.00000 -0.03430 -0.03425 1.86150 A8 1.33647 0.02668 0.00000 0.04800 0.04823 1.38470 A9 1.90001 0.00523 0.00000 0.00303 0.00298 1.90299 A10 1.98080 -0.01239 0.00000 -0.01685 -0.01720 1.96360 A11 1.53085 -0.00124 0.00000 -0.00426 -0.00420 1.52666 A12 2.32130 0.00061 0.00000 0.00060 0.00041 2.32170 A13 2.84377 -0.00414 0.00000 0.00192 0.00190 2.84567 A14 1.89210 0.01159 0.00000 0.01271 0.01295 1.90505 A15 1.88447 -0.02024 0.00000 -0.02510 -0.02528 1.85918 A16 1.89649 0.00516 0.00000 0.00451 0.00443 1.90092 A17 2.10534 -0.01876 0.00000 -0.02515 -0.02562 2.07972 A18 1.64331 -0.00975 0.00000 -0.01130 -0.01109 1.63222 A19 2.21498 0.00735 0.00000 0.00766 0.00752 2.22250 A20 2.72441 0.00509 0.00000 0.00940 0.00915 2.73356 A21 1.93423 0.01819 0.00000 0.01771 0.01778 1.95201 A22 2.12448 -0.01841 0.00000 -0.02004 -0.01975 2.10473 A23 1.44869 0.03078 0.00000 0.03356 0.03307 1.48176 A24 1.87873 0.02033 0.00000 0.01320 0.01266 1.89140 A25 2.12652 0.00164 0.00000 0.00898 0.00867 2.13518 A26 2.55505 -0.01181 0.00000 -0.01395 -0.01353 2.54153 A27 1.97112 -0.00687 0.00000 -0.00557 -0.00515 1.96597 A28 1.89547 -0.00561 0.00000 -0.00713 -0.00709 1.88838 A29 1.90552 -0.00227 0.00000 -0.00028 -0.00028 1.90524 A30 1.94846 0.00824 0.00000 0.00361 0.00347 1.95193 A31 1.87305 0.00213 0.00000 0.00172 0.00171 1.87475 A32 1.91676 -0.00603 0.00000 -0.00427 -0.00419 1.91256 A33 1.92282 0.00319 0.00000 0.00610 0.00610 1.92892 A34 1.94822 0.00421 0.00000 -0.00124 -0.00128 1.94694 A35 1.89251 -0.00299 0.00000 -0.00421 -0.00423 1.88828 A36 1.90566 -0.00202 0.00000 0.00037 0.00039 1.90605 A37 1.91772 -0.00494 0.00000 -0.00242 -0.00239 1.91532 A38 1.92446 0.00419 0.00000 0.00640 0.00637 1.93083 A39 1.87346 0.00133 0.00000 0.00104 0.00104 1.87450 A40 1.88973 -0.00868 0.00000 -0.00662 -0.00696 1.88277 A41 2.35084 0.01173 0.00000 0.01147 0.01163 2.36247 A42 2.04262 -0.00305 0.00000 -0.00485 -0.00468 2.03794 A43 1.40472 0.04920 0.00000 0.07066 0.07037 1.47509 A44 2.08262 -0.02157 0.00000 -0.02574 -0.02594 2.05668 A45 2.24180 0.03787 0.00000 0.05104 0.05034 2.29213 A46 1.72200 -0.02755 0.00000 -0.03073 -0.03013 1.69187 A47 1.88454 -0.00830 0.00000 -0.00994 -0.00945 1.87509 A48 2.12295 0.02989 0.00000 0.04375 0.04258 2.16553 A49 2.27569 -0.02158 0.00000 -0.03379 -0.03395 2.24174 A50 1.84967 -0.01377 0.00000 -0.01181 -0.01204 1.83763 A51 1.48418 0.04466 0.00000 0.06422 0.06386 1.54805 A52 1.88454 -0.00786 0.00000 -0.00666 -0.00698 1.87756 A53 2.27569 -0.02552 0.00000 -0.03581 -0.03562 2.24007 A54 2.12295 0.03339 0.00000 0.04249 0.04194 2.16489 A55 1.88973 -0.00338 0.00000 -0.00276 -0.00282 1.88690 A56 2.35084 0.00262 0.00000 0.00241 0.00243 2.35327 A57 2.04262 0.00076 0.00000 0.00036 0.00037 2.04299 A58 1.87624 0.02822 0.00000 0.02598 0.02615 1.90239 A59 1.52455 0.01091 0.00000 0.01192 0.01187 1.53642 D1 -3.03509 -0.00033 0.00000 -0.00649 -0.00655 -3.04165 D2 -0.97403 0.00007 0.00000 -0.01175 -0.01208 -0.98610 D3 1.31688 0.00763 0.00000 0.00110 -0.00017 1.31671 D4 -0.37475 0.00361 0.00000 0.01238 0.01287 -0.36188 D5 1.68632 0.00401 0.00000 0.00713 0.00735 1.69367 D6 -2.30596 0.01157 0.00000 0.01998 0.01925 -2.28671 D7 -0.03675 0.00482 0.00000 0.00819 0.00800 -0.02875 D8 2.65079 0.00934 0.00000 0.02606 0.02598 2.67677 D9 -0.91679 0.00872 0.00000 0.02371 0.02391 -0.89287 D10 -1.31737 0.00334 0.00000 0.01235 0.01265 -1.30472 D11 -2.70225 -0.00454 0.00000 -0.01725 -0.01753 -2.71978 D12 -0.01472 -0.00001 0.00000 0.00062 0.00045 -0.01427 D13 2.70089 -0.00064 0.00000 -0.00172 -0.00162 2.69927 D14 2.30030 -0.00602 0.00000 -0.01309 -0.01288 2.28743 D15 1.30055 -0.00574 0.00000 -0.01694 -0.01726 1.28330 D16 -2.29510 -0.00121 0.00000 0.00093 0.00072 -2.29438 D17 0.42051 -0.00183 0.00000 -0.00141 -0.00134 0.41917 D18 0.01992 -0.00721 0.00000 -0.01278 -0.01260 0.00732 D19 -0.80162 -0.01476 0.00000 -0.02561 -0.02547 -0.82709 D20 3.08898 -0.00755 0.00000 -0.01700 -0.01691 3.07207 D21 -1.10461 -0.00208 0.00000 0.00477 0.00471 -1.09990 D22 3.14146 -0.00024 0.00000 0.00685 0.00677 -3.13496 D23 1.01121 -0.00813 0.00000 -0.00304 -0.00305 1.00816 D24 0.95038 0.00383 0.00000 0.00893 0.00910 0.95948 D25 -1.08674 0.00568 0.00000 0.01100 0.01116 -1.07557 D26 3.06620 -0.00221 0.00000 0.00112 0.00134 3.06754 D27 -2.65456 -0.01682 0.00000 -0.03105 -0.03119 -2.68576 D28 1.59151 -0.01497 0.00000 -0.02897 -0.02913 1.56237 D29 -0.53874 -0.02286 0.00000 -0.03886 -0.03896 -0.57769 D30 -1.94244 0.00456 0.00000 -0.00033 -0.00023 -1.94267 D31 2.30363 0.00641 0.00000 0.00175 0.00183 2.30546 D32 0.17339 -0.00149 0.00000 -0.00813 -0.00800 0.16539 D33 -1.25063 0.02507 0.00000 0.03524 0.03465 -1.21598 D34 -3.12337 0.02104 0.00000 0.02462 0.02464 -3.09873 D35 -3.07256 -0.00248 0.00000 -0.00563 -0.00559 -3.07815 D36 1.33789 -0.00652 0.00000 -0.01625 -0.01560 1.32229 D37 0.54834 0.01527 0.00000 0.03161 0.03161 0.57995 D38 -1.32440 0.01124 0.00000 0.02099 0.02160 -1.30279 D39 3.07176 -0.00254 0.00000 0.00353 0.00368 3.07543 D40 0.38484 -0.00101 0.00000 -0.00559 -0.00614 0.37871 D41 1.02016 -0.00388 0.00000 0.00501 0.00540 1.02556 D42 -1.66676 -0.00235 0.00000 -0.00412 -0.00441 -1.67116 D43 -0.99698 0.00590 0.00000 -0.00232 -0.00243 -0.99941 D44 1.11792 0.00041 0.00000 -0.00893 -0.00900 1.10893 D45 -3.12923 -0.00077 0.00000 -0.00983 -0.00989 -3.13913 D46 -3.04574 0.00047 0.00000 -0.00606 -0.00627 -3.05201 D47 -0.93084 -0.00502 0.00000 -0.01267 -0.01284 -0.94368 D48 1.10519 -0.00621 0.00000 -0.01357 -0.01373 1.09146 D49 0.48259 0.02230 0.00000 0.03597 0.03635 0.51894 D50 2.59749 0.01681 0.00000 0.02937 0.02978 2.62727 D51 -1.64967 0.01563 0.00000 0.02847 0.02889 -1.62078 D52 -0.21924 0.00243 0.00000 0.01202 0.01175 -0.20749 D53 1.89566 -0.00306 0.00000 0.00541 0.00519 1.90084 D54 -2.35150 -0.00425 0.00000 0.00451 0.00429 -2.34721 D55 -1.35467 0.01637 0.00000 0.03165 0.03073 -1.32393 D56 3.08977 -0.00092 0.00000 0.00463 0.00478 3.09455 D57 1.35869 -0.00224 0.00000 -0.00797 -0.00887 1.34982 D58 -0.48007 -0.01953 0.00000 -0.03499 -0.03482 -0.51489 D59 2.09231 -0.01153 0.00000 -0.00569 -0.00620 2.08611 D60 -0.02484 0.00352 0.00000 0.00626 0.00618 -0.01865 D61 -1.73733 -0.00741 0.00000 -0.00287 -0.00327 -1.74059 D62 2.42871 0.00765 0.00000 0.00908 0.00912 2.43783 D63 1.07332 -0.01135 0.00000 -0.02924 -0.02938 1.04394 D64 -0.01663 0.00122 0.00000 0.00120 0.00117 -0.01545 D65 -2.11682 0.00556 0.00000 0.00894 0.00890 -2.10791 D66 2.10477 0.00440 0.00000 0.00525 0.00522 2.10999 D67 2.08679 -0.00451 0.00000 -0.00829 -0.00829 2.07849 D68 -0.01340 -0.00018 0.00000 -0.00056 -0.00056 -0.01397 D69 -2.07500 -0.00134 0.00000 -0.00424 -0.00425 -2.07925 D70 -2.13688 -0.00365 0.00000 -0.00509 -0.00508 -2.14197 D71 2.04611 0.00069 0.00000 0.00264 0.00265 2.04876 D72 -0.01549 -0.00047 0.00000 -0.00104 -0.00104 -0.01652 D73 -2.05759 0.01230 0.00000 0.01586 0.01586 -2.04172 D74 -2.04866 0.02405 0.00000 0.02550 0.02579 -2.02287 D75 -0.00011 0.00346 0.00000 0.00865 0.00895 0.00885 D76 -3.14105 -0.01565 0.00000 -0.03048 -0.03214 3.11000 D77 1.08393 0.00826 0.00000 0.01378 0.01392 1.09785 D78 1.09286 0.02001 0.00000 0.02341 0.02384 1.11671 D79 3.14141 -0.00058 0.00000 0.00657 0.00701 -3.13476 D80 0.00047 -0.01969 0.00000 -0.03257 -0.03408 -0.03361 D81 0.00017 -0.00247 0.00000 -0.01011 -0.01060 -0.01043 D82 -3.14136 0.00075 0.00000 -0.00845 -0.00907 3.13275 D83 -0.01539 0.00224 0.00000 0.00259 0.00230 -0.01308 D84 1.55372 0.04419 0.00000 0.06683 0.06589 1.61961 D85 -1.58715 0.02738 0.00000 0.02724 0.02686 -1.56028 D86 0.79213 -0.02151 0.00000 -0.03172 -0.03141 0.76072 D87 2.36124 0.02044 0.00000 0.03253 0.03218 2.39341 D88 -0.77963 0.00363 0.00000 -0.00707 -0.00685 -0.78648 D89 -1.56910 -0.04487 0.00000 -0.06783 -0.06738 -1.63649 D90 0.00000 -0.00292 0.00000 -0.00359 -0.00380 -0.00380 D91 -3.14086 -0.01973 0.00000 -0.04318 -0.04282 3.09950 D92 1.57176 -0.02348 0.00000 -0.02405 -0.02388 1.54788 D93 3.14086 0.01847 0.00000 0.04019 0.03970 -3.10262 D94 0.00000 0.00167 0.00000 0.00060 0.00068 0.00068 D95 1.83632 0.00097 0.00000 0.00508 0.00484 1.84116 D96 -1.30520 -0.00407 0.00000 -0.00273 -0.00327 -1.30846 D97 0.00011 0.00147 0.00000 -0.00259 -0.00257 -0.00246 D98 -3.14141 -0.00357 0.00000 -0.01041 -0.01067 3.13110 D99 3.14105 0.01648 0.00000 0.03279 0.03433 -3.10781 D100 -0.00047 0.01144 0.00000 0.02497 0.02622 0.02575 D101 0.98164 -0.01019 0.00000 -0.00032 -0.00005 0.98159 D102 -2.15914 -0.02895 0.00000 -0.04453 -0.04492 -2.20406 D103 -0.00017 0.00074 0.00000 0.00798 0.00832 0.00815 D104 3.14136 0.00475 0.00000 0.01421 0.01478 -3.12704 Item Value Threshold Converged? Maximum Force 0.094641 0.000450 NO RMS Force 0.019008 0.000300 NO Maximum Displacement 0.162600 0.001800 NO RMS Displacement 0.035883 0.001200 NO Predicted change in Energy=-8.200163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536314 -0.230116 -0.173211 2 6 0 2.850744 0.331402 -1.542989 3 6 0 2.807910 -2.305756 -1.540277 4 6 0 2.535024 -1.742123 -0.170023 5 1 0 2.865590 -3.425075 -1.473370 6 1 0 2.756862 -2.294833 0.742213 7 1 0 2.747131 0.319271 0.744429 8 1 0 2.944103 1.449139 -1.475085 9 6 0 4.195282 -0.255531 -1.957770 10 1 0 4.971418 0.101449 -1.232949 11 1 0 4.473190 0.140078 -2.968534 12 6 0 4.169656 -1.764777 -1.969004 13 1 0 4.942258 -2.161640 -1.261297 14 1 0 4.417204 -2.156153 -2.989132 15 6 0 1.420545 -2.038910 -3.187639 16 6 0 1.290666 -1.564890 -1.749735 17 6 0 1.244025 -0.174687 -1.771746 18 6 0 1.348222 0.263274 -3.216697 19 8 0 1.458367 -0.895159 -4.020348 20 1 0 1.208391 -2.242008 -0.879029 21 1 0 1.116217 0.520713 -0.922132 22 8 0 1.349101 1.338277 -3.790744 23 8 0 1.496028 -3.123941 -3.740630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513428 0.000000 3 C 2.500183 2.637508 0.000000 4 C 1.512010 2.506835 1.506567 0.000000 5 H 3.465054 3.757151 1.122799 2.154139 0.000000 6 H 2.269295 3.482539 2.283087 1.089439 2.489594 7 H 1.090106 2.289796 3.480566 2.265073 4.353480 8 H 2.163577 1.123683 3.757930 3.471985 4.874846 9 C 2.436693 1.524571 2.510483 2.857000 3.471128 10 H 2.676324 2.155520 3.251132 3.234901 4.114449 11 H 3.420872 2.168205 3.285602 3.889837 4.186909 12 C 2.871909 2.512963 1.526703 2.430816 2.168602 13 H 3.271587 3.266350 2.157323 2.676126 2.440040 14 H 3.895738 3.276134 2.170574 3.414879 2.513007 15 C 3.688287 3.220050 2.170205 3.230504 2.635968 16 C 2.412196 2.464246 1.701407 2.018744 2.452968 17 C 2.056307 1.700000 2.653445 2.586319 3.644657 18 C 3.304211 2.250225 3.397204 3.835667 4.352645 19 O 4.050273 3.095233 3.156232 4.086751 3.855884 20 H 2.511826 3.124197 1.731985 1.585096 2.121131 21 H 1.772372 1.851995 3.351545 2.774726 4.351254 22 O 4.117751 2.884636 4.524567 4.899479 5.509944 23 O 4.709872 4.313267 2.689240 3.967135 2.665867 6 7 8 9 10 6 H 0.000000 7 H 2.614123 0.000000 8 H 4.355319 2.498328 0.000000 9 C 3.676645 3.119202 2.168948 0.000000 10 H 3.814144 2.984112 2.446406 1.120352 0.000000 11 H 4.758594 4.098474 2.506419 1.120439 1.806095 12 C 3.102845 3.705341 3.474938 1.509505 2.160416 13 H 2.967786 3.872524 4.132318 2.162475 2.263455 14 H 4.086430 4.780831 4.178575 2.173780 2.913434 15 C 4.158724 4.773050 4.173794 3.520253 4.583738 16 C 2.982005 3.448507 3.448718 3.192881 4.073290 17 C 3.619901 2.972281 2.369617 2.958219 3.776243 18 C 4.919467 4.201262 2.643166 3.155916 4.133884 19 O 5.131000 5.083193 3.765834 3.486266 4.593947 20 H 2.242539 3.400512 4.122201 3.745836 4.447182 21 H 3.659106 2.340488 2.123417 3.340022 3.890369 22 O 5.977372 4.853932 2.814000 3.741759 4.603611 23 O 4.730011 5.791089 5.304966 4.323463 5.363762 11 12 13 14 15 11 H 0.000000 12 C 2.172479 0.000000 13 H 2.903892 1.120385 0.000000 14 H 2.297005 1.120319 1.805858 0.000000 15 C 3.756945 3.019575 4.016008 3.005515 0.000000 16 C 3.810623 2.894239 3.732132 3.414812 1.519584 17 C 3.458162 3.335658 4.229122 3.934120 2.347604 18 C 3.137226 3.691913 4.756143 3.914597 2.303504 19 O 3.356662 3.509321 4.621021 3.377607 1.415274 20 H 4.549646 3.191377 3.754244 3.841404 2.327217 21 H 3.949926 3.955110 4.684938 4.725951 3.431736 22 O 3.445524 4.572003 5.617677 4.718779 3.431360 23 O 4.484801 3.483428 4.353115 3.167749 1.220159 16 17 18 19 20 16 C 0.000000 17 C 1.391159 0.000000 18 C 2.344670 1.513457 0.000000 19 O 2.373257 2.370914 1.414197 0.000000 20 H 1.106068 2.252117 3.429386 3.427006 0.000000 21 H 2.250577 1.105332 2.320589 3.423551 2.764594 22 O 3.549297 2.525164 1.218672 2.247864 4.616960 23 O 2.537021 3.555012 3.430682 2.246582 3.008205 21 22 23 21 H 0.000000 22 O 2.991920 0.000000 23 O 4.622952 4.464918 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635803 -1.125550 -0.883164 2 6 0 0.587428 -1.421460 0.167460 3 6 0 1.131516 1.154516 0.010095 4 6 0 1.961953 0.349116 -0.955021 5 1 0 1.457364 2.228224 -0.030545 6 1 0 2.937299 0.684801 -1.305581 7 1 0 2.373011 -1.865320 -1.195570 8 1 0 0.454026 -2.533522 0.257926 9 6 0 1.124192 -0.876197 1.486129 10 1 0 2.060603 -1.436018 1.740929 11 1 0 0.380025 -1.080077 2.298553 12 6 0 1.424671 0.600721 1.402285 13 1 0 2.507042 0.780163 1.629302 14 1 0 0.824952 1.169092 2.158861 15 6 0 -1.019425 1.343672 -0.207763 16 6 0 -0.036143 0.600104 -1.096244 17 6 0 -0.377857 -0.747923 -1.059151 18 6 0 -1.576636 -0.890579 -0.146392 19 8 0 -1.913758 0.393641 0.340518 20 1 0 0.764058 1.090836 -1.681263 21 1 0 0.085776 -1.588244 -1.607481 22 8 0 -2.268573 -1.822972 0.223782 23 8 0 -1.189815 2.508274 0.113883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033584 1.0122383 0.7588725 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 480.8993657183 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.178868050606 A.U. after 14 cycles Convg = 0.6291D-08 -V/T = 1.0038 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 0.092479652 -0.135668258 0.053674710 2 6 0.014391528 -0.006404494 0.076414781 3 6 0.043679966 0.028663409 0.075292032 4 6 0.092603279 0.139354741 0.058479503 5 1 -0.013514373 0.005055494 -0.016376116 6 1 -0.013117774 -0.000605462 0.002444077 7 1 -0.012942533 0.001056511 0.000461035 8 1 -0.006787630 -0.003954409 -0.012419658 9 6 -0.019561625 0.002363017 -0.018942291 10 1 -0.001329720 0.002748810 0.001386442 11 1 0.000289964 0.000069057 -0.001030232 12 6 -0.017395570 -0.003893514 -0.016023783 13 1 -0.000667451 -0.002213688 0.000957359 14 1 -0.000041786 -0.000072559 -0.001084190 15 6 -0.053370480 0.014920931 -0.024217258 16 6 0.026371152 -0.139976806 -0.096806919 17 6 0.067793303 0.115885410 -0.071417734 18 6 -0.044767954 -0.015574404 -0.019087279 19 8 0.004599679 0.001689972 0.006487921 20 1 -0.091397088 -0.014173378 0.004460280 21 1 -0.068698207 0.009295296 -0.000914019 22 8 0.001762018 -0.000440664 -0.000082208 23 8 -0.000378349 0.001874988 -0.001656454 ------------------------------------------------------------------- Cartesian Forces: Max 0.139976806 RMS 0.046723474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080026242 RMS 0.014288443 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.13D-02 DEPred=-8.20D-02 R= 9.91D-01 SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0909D+00 Trust test= 9.91D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07034598 RMS(Int)= 0.00391917 Iteration 2 RMS(Cart)= 0.00354952 RMS(Int)= 0.00234133 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00234133 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00234133 Iteration 1 RMS(Cart)= 0.00070918 RMS(Int)= 0.00036220 Iteration 2 RMS(Cart)= 0.00029803 RMS(Int)= 0.00040387 Iteration 3 RMS(Cart)= 0.00012567 RMS(Int)= 0.00044270 Iteration 4 RMS(Cart)= 0.00005338 RMS(Int)= 0.00046214 Iteration 5 RMS(Cart)= 0.00002300 RMS(Int)= 0.00047100 Iteration 6 RMS(Cart)= 0.00001017 RMS(Int)= 0.00047497 Iteration 7 RMS(Cart)= 0.00000470 RMS(Int)= 0.00047676 Iteration 8 RMS(Cart)= 0.00000230 RMS(Int)= 0.00047758 Iteration 9 RMS(Cart)= 0.00000120 RMS(Int)= 0.00047796 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00047815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85996 0.01522 0.03266 0.00000 0.03404 2.89401 R2 2.85729 -0.08003 -0.23791 0.00000 -0.24077 2.61652 R3 2.06000 -0.00158 -0.00821 0.00000 -0.00821 2.05180 R4 3.34930 0.05448 0.20670 0.00000 0.20197 3.55126 R5 2.12345 -0.00525 -0.01401 0.00000 -0.01401 2.10945 R6 2.88102 -0.01685 -0.06208 0.00000 -0.06325 2.81778 R7 3.21253 0.01123 0.00000 0.00000 0.00000 3.21253 R8 3.49976 0.00779 0.00958 0.00000 0.00366 3.50342 R9 2.84700 0.00581 -0.01458 0.00000 -0.01582 2.83118 R10 2.12178 -0.00671 -0.01934 0.00000 -0.01934 2.10244 R11 2.88505 -0.01739 -0.06561 0.00000 -0.06614 2.81891 R12 3.21519 0.00222 0.00001 0.00000 0.00000 3.21519 R13 3.27298 0.01477 0.05820 0.00000 0.05246 3.32544 R14 2.05874 -0.00032 -0.00628 0.00000 -0.00628 2.05246 R15 3.81487 0.05206 0.19695 0.00000 0.19822 4.01310 R16 2.99540 0.05755 0.20777 0.00000 0.20301 3.19840 R17 2.11716 0.00085 -0.00110 0.00000 -0.00110 2.11606 R18 2.11732 0.00103 0.00098 0.00000 0.00098 2.11831 R19 2.85255 -0.00721 -0.02801 0.00000 -0.03031 2.82224 R20 2.11722 0.00093 -0.00056 0.00000 -0.00056 2.11666 R21 2.11710 0.00100 0.00103 0.00000 0.00103 2.11813 R22 2.87160 0.00995 0.08353 0.00000 0.08237 2.95396 R23 2.67448 0.00346 0.02279 0.00000 0.02415 2.69863 R24 2.30577 -0.00094 0.01375 0.00000 0.01375 2.31951 R25 2.62891 0.05140 0.16069 0.00000 0.16387 2.79278 R26 2.09017 0.01151 0.05880 0.00000 0.06078 2.15095 R27 2.86002 0.00622 0.06037 0.00000 0.06038 2.92040 R28 2.08878 0.01291 0.05602 0.00000 0.05873 2.14751 R29 2.67245 0.00204 0.01872 0.00000 0.02074 2.69319 R30 2.30296 -0.00035 0.00813 0.00000 0.00813 2.31108 A1 1.95315 0.00909 0.02794 0.00000 0.02661 1.97976 A2 2.13498 0.00272 0.01825 0.00000 0.01762 2.15260 A3 2.09713 -0.00731 -0.02474 0.00000 -0.02396 2.07316 A4 2.00847 0.00283 0.00888 0.00000 0.00699 2.01546 A5 1.87251 0.00342 0.01036 0.00000 0.01150 1.88400 A6 1.90883 0.01054 0.03678 0.00000 0.03777 1.94659 A7 1.86150 -0.01878 -0.06850 0.00000 -0.06811 1.79339 A8 1.38470 0.02223 0.09646 0.00000 0.09753 1.48223 A9 1.90299 0.00390 0.00595 0.00000 0.00562 1.90861 A10 1.96360 -0.00994 -0.03439 0.00000 -0.03634 1.92726 A11 1.52666 -0.00133 -0.00839 0.00000 -0.00811 1.51855 A12 2.32170 -0.00007 0.00081 0.00000 -0.00051 2.32120 A13 2.84567 -0.00244 0.00380 0.00000 0.00380 2.84947 A14 1.90505 0.00951 0.02590 0.00000 0.02725 1.93230 A15 1.85918 -0.01621 -0.05057 0.00000 -0.05170 1.80748 A16 1.90092 0.00424 0.00885 0.00000 0.00839 1.90930 A17 2.07972 -0.01634 -0.05124 0.00000 -0.05379 2.02593 A18 1.63222 -0.00753 -0.02219 0.00000 -0.02109 1.61113 A19 2.22250 0.00595 0.01504 0.00000 0.01387 2.23636 A20 2.73356 0.00398 0.01830 0.00000 0.01697 2.75053 A21 1.95201 0.01410 0.03556 0.00000 0.03582 1.98783 A22 2.10473 -0.01211 -0.03949 0.00000 -0.03787 2.06686 A23 1.48176 0.02255 0.06615 0.00000 0.06329 1.54506 A24 1.89140 0.01183 0.02533 0.00000 0.02253 1.91393 A25 2.13518 0.00134 0.01733 0.00000 0.01563 2.15082 A26 2.54153 -0.00978 -0.02706 0.00000 -0.02450 2.51702 A27 1.96597 -0.00411 -0.01031 0.00000 -0.00789 1.95808 A28 1.88838 -0.00337 -0.01417 0.00000 -0.01389 1.87449 A29 1.90524 -0.00026 -0.00056 0.00000 -0.00057 1.90467 A30 1.95193 0.00301 0.00694 0.00000 0.00609 1.95802 A31 1.87475 0.00075 0.00341 0.00000 0.00330 1.87805 A32 1.91256 -0.00305 -0.00839 0.00000 -0.00791 1.90465 A33 1.92892 0.00271 0.01220 0.00000 0.01215 1.94107 A34 1.94694 0.00035 -0.00257 0.00000 -0.00274 1.94420 A35 1.88828 -0.00156 -0.00846 0.00000 -0.00859 1.87969 A36 1.90605 -0.00002 0.00078 0.00000 0.00090 1.90694 A37 1.91532 -0.00275 -0.00478 0.00000 -0.00460 1.91072 A38 1.93083 0.00364 0.01274 0.00000 0.01255 1.94338 A39 1.87450 0.00023 0.00208 0.00000 0.00208 1.87658 A40 1.88277 -0.00300 -0.01391 0.00000 -0.01606 1.86671 A41 2.36247 0.00415 0.02327 0.00000 0.02433 2.38680 A42 2.03794 -0.00116 -0.00936 0.00000 -0.00828 2.02966 A43 1.47509 0.03588 0.14075 0.00000 0.13822 1.61331 A44 2.05668 -0.01459 -0.05188 0.00000 -0.05273 2.00395 A45 2.29213 0.02798 0.10068 0.00000 0.09589 2.38802 A46 1.69187 -0.02033 -0.06026 0.00000 -0.05660 1.63527 A47 1.87509 -0.00493 -0.01890 0.00000 -0.01600 1.85909 A48 2.16553 0.02303 0.08515 0.00000 0.07673 2.24226 A49 2.24174 -0.01890 -0.06790 0.00000 -0.06814 2.17360 A50 1.83763 -0.00791 -0.02408 0.00000 -0.02537 1.81226 A51 1.54805 0.03277 0.12773 0.00000 0.12489 1.67294 A52 1.87756 -0.00594 -0.01396 0.00000 -0.01560 1.86197 A53 2.24007 -0.01967 -0.07124 0.00000 -0.06973 2.17034 A54 2.16489 0.02506 0.08388 0.00000 0.07959 2.24448 A55 1.88690 -0.00041 -0.00564 0.00000 -0.00611 1.88080 A56 2.35327 0.00074 0.00486 0.00000 0.00505 2.35832 A57 2.04299 -0.00035 0.00074 0.00000 0.00083 2.04382 A58 1.90239 0.01424 0.05231 0.00000 0.05321 1.95561 A59 1.53642 0.00877 0.02374 0.00000 0.02308 1.55950 D1 -3.04165 -0.00346 -0.01311 0.00000 -0.01334 -3.05498 D2 -0.98610 -0.00374 -0.02416 0.00000 -0.02616 -1.01226 D3 1.31671 0.00107 -0.00035 0.00000 -0.00790 1.30880 D4 -0.36188 0.00461 0.02575 0.00000 0.02875 -0.33313 D5 1.69367 0.00432 0.01470 0.00000 0.01593 1.70959 D6 -2.28671 0.00913 0.03851 0.00000 0.03418 -2.25253 D7 -0.02875 0.00281 0.01600 0.00000 0.01471 -0.01404 D8 2.67677 0.01116 0.05196 0.00000 0.05148 2.72825 D9 -0.89287 0.01027 0.04782 0.00000 0.04905 -0.84382 D10 -1.30472 0.00602 0.02531 0.00000 0.02733 -1.27739 D11 -2.71978 -0.00791 -0.03506 0.00000 -0.03687 -2.75666 D12 -0.01427 0.00044 0.00090 0.00000 -0.00010 -0.01438 D13 2.69927 -0.00046 -0.00323 0.00000 -0.00253 2.69675 D14 2.28743 -0.00470 -0.02575 0.00000 -0.02425 2.26318 D15 1.28330 -0.00855 -0.03451 0.00000 -0.03672 1.24658 D16 -2.29438 -0.00020 0.00145 0.00000 0.00005 -2.29432 D17 0.41917 -0.00110 -0.00269 0.00000 -0.00237 0.41680 D18 0.00732 -0.00534 -0.02520 0.00000 -0.02410 -0.01677 D19 -0.82709 -0.01279 -0.05094 0.00000 -0.04982 -0.87691 D20 3.07207 -0.00828 -0.03383 0.00000 -0.03316 3.03891 D21 -1.09990 0.00005 0.00942 0.00000 0.00907 -1.09084 D22 -3.13496 0.00116 0.01354 0.00000 0.01308 -3.12188 D23 1.00816 -0.00411 -0.00611 0.00000 -0.00614 1.00202 D24 0.95948 0.00420 0.01821 0.00000 0.01926 0.97874 D25 -1.07557 0.00531 0.02233 0.00000 0.02326 -1.05231 D26 3.06754 0.00004 0.00268 0.00000 0.00405 3.07159 D27 -2.68576 -0.01351 -0.06239 0.00000 -0.06303 -2.74879 D28 1.56237 -0.01240 -0.05827 0.00000 -0.05903 1.50335 D29 -0.57769 -0.01767 -0.07791 0.00000 -0.07824 -0.65594 D30 -1.94267 0.00125 -0.00047 0.00000 -0.00008 -1.94276 D31 2.30546 0.00237 0.00365 0.00000 0.00392 2.30938 D32 0.16539 -0.00290 -0.01599 0.00000 -0.01529 0.15010 D33 -1.21598 0.01889 0.06931 0.00000 0.06616 -1.14982 D34 -3.09873 0.01639 0.04928 0.00000 0.04980 -3.04893 D35 -3.07815 -0.00163 -0.01118 0.00000 -0.01086 -3.08900 D36 1.32229 -0.00412 -0.03120 0.00000 -0.02721 1.29508 D37 0.57995 0.01352 0.06323 0.00000 0.06307 0.64302 D38 -1.30279 0.01103 0.04320 0.00000 0.04671 -1.25608 D39 3.07543 0.00246 0.00735 0.00000 0.00817 3.08360 D40 0.37871 -0.00227 -0.01227 0.00000 -0.01558 0.36312 D41 1.02556 0.00142 0.01081 0.00000 0.01329 1.03885 D42 -1.67116 -0.00331 -0.00881 0.00000 -0.01047 -1.68163 D43 -0.99941 0.00332 -0.00486 0.00000 -0.00554 -1.00495 D44 1.10893 -0.00091 -0.01799 0.00000 -0.01843 1.09049 D45 -3.13913 -0.00150 -0.01979 0.00000 -0.02023 3.12383 D46 -3.05201 -0.00125 -0.01254 0.00000 -0.01374 -3.06575 D47 -0.94368 -0.00548 -0.02567 0.00000 -0.02663 -0.97031 D48 1.09146 -0.00608 -0.02747 0.00000 -0.02842 1.06304 D49 0.51894 0.01858 0.07270 0.00000 0.07478 0.59371 D50 2.62727 0.01435 0.05957 0.00000 0.06189 2.68916 D51 -1.62078 0.01376 0.05777 0.00000 0.06009 -1.56069 D52 -0.20749 0.00333 0.02351 0.00000 0.02205 -0.18544 D53 1.90084 -0.00089 0.01037 0.00000 0.00916 1.91001 D54 -2.34721 -0.00149 0.00858 0.00000 0.00737 -2.33984 D55 -1.32393 0.01225 0.06146 0.00000 0.05608 -1.26785 D56 3.09455 -0.00006 0.00956 0.00000 0.01029 3.10484 D57 1.34982 -0.00429 -0.01774 0.00000 -0.02276 1.32706 D58 -0.51489 -0.01660 -0.06964 0.00000 -0.06855 -0.58344 D59 2.08611 -0.00867 -0.01240 0.00000 -0.01542 2.07068 D60 -0.01865 0.00238 0.01237 0.00000 0.01196 -0.00669 D61 -1.74059 -0.00444 -0.00653 0.00000 -0.00881 -1.74940 D62 2.43783 0.00660 0.01824 0.00000 0.01857 2.45641 D63 1.04394 -0.01142 -0.05876 0.00000 -0.05920 0.98473 D64 -0.01545 0.00063 0.00235 0.00000 0.00215 -0.01330 D65 -2.10791 0.00418 0.01781 0.00000 0.01759 -2.09033 D66 2.10999 0.00338 0.01044 0.00000 0.01022 2.12021 D67 2.07849 -0.00370 -0.01659 0.00000 -0.01660 2.06189 D68 -0.01397 -0.00015 -0.00113 0.00000 -0.00117 -0.01513 D69 -2.07925 -0.00095 -0.00849 0.00000 -0.00854 -2.08778 D70 -2.14197 -0.00303 -0.01017 0.00000 -0.01012 -2.15209 D71 2.04876 0.00053 0.00529 0.00000 0.00531 2.05407 D72 -0.01652 -0.00028 -0.00208 0.00000 -0.00206 -0.01858 D73 -2.04172 0.00844 0.03173 0.00000 0.03161 -2.01011 D74 -2.02287 0.01878 0.05157 0.00000 0.05329 -1.96958 D75 0.00885 0.00376 0.01791 0.00000 0.01952 0.02836 D76 3.11000 -0.01612 -0.06428 0.00000 -0.07440 3.03560 D77 1.09785 0.00471 0.02785 0.00000 0.02875 1.12660 D78 1.11671 0.01506 0.04769 0.00000 0.05043 1.16713 D79 -3.13476 0.00004 0.01402 0.00000 0.01665 -3.11811 D80 -0.03361 -0.01984 -0.06817 0.00000 -0.07726 -0.11087 D81 -0.01043 -0.00391 -0.02120 0.00000 -0.02398 -0.03441 D82 3.13275 -0.00098 -0.01815 0.00000 -0.02184 3.11091 D83 -0.01308 0.00117 0.00461 0.00000 0.00303 -0.01006 D84 1.61961 0.03248 0.13178 0.00000 0.12560 1.74521 D85 -1.56028 0.01712 0.05373 0.00000 0.05150 -1.50879 D86 0.76072 -0.01546 -0.06282 0.00000 -0.06099 0.69974 D87 2.39341 0.01585 0.06435 0.00000 0.06159 2.45500 D88 -0.78648 0.00048 -0.01370 0.00000 -0.01252 -0.79899 D89 -1.63649 -0.03354 -0.13476 0.00000 -0.13144 -1.76792 D90 -0.00380 -0.00223 -0.00759 0.00000 -0.00886 -0.01266 D91 3.09950 -0.01760 -0.08564 0.00000 -0.08297 3.01653 D92 1.54788 -0.01382 -0.04777 0.00000 -0.04655 1.50133 D93 -3.10262 0.01749 0.07941 0.00000 0.07603 -3.02659 D94 0.00068 0.00212 0.00135 0.00000 0.00192 0.00260 D95 1.84116 0.00185 0.00968 0.00000 0.00793 1.84910 D96 -1.30846 -0.00164 -0.00653 0.00000 -0.01002 -1.31848 D97 -0.00246 -0.00003 -0.00513 0.00000 -0.00476 -0.00722 D98 3.13110 -0.00351 -0.02135 0.00000 -0.02271 3.10839 D99 -3.10781 0.01569 0.06866 0.00000 0.07777 -3.03004 D100 0.02575 0.01220 0.05244 0.00000 0.05982 0.08557 D101 0.98159 -0.00390 -0.00009 0.00000 0.00131 0.98290 D102 -2.20406 -0.02241 -0.08984 0.00000 -0.09255 -2.29661 D103 0.00815 0.00254 0.01665 0.00000 0.01857 0.02672 D104 -3.12704 0.00531 0.02956 0.00000 0.03276 -3.09427 Item Value Threshold Converged? Maximum Force 0.080475 0.000450 NO RMS Force 0.014316 0.000300 NO Maximum Displacement 0.303313 0.001800 NO RMS Displacement 0.069784 0.001200 NO Predicted change in Energy=-9.921860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629573 -0.300324 -0.132227 2 6 0 2.876710 0.320516 -1.510195 3 6 0 2.841001 -2.279984 -1.502788 4 6 0 2.623929 -1.684855 -0.145108 5 1 0 2.886227 -3.390029 -1.443192 6 1 0 2.847333 -2.211336 0.778232 7 1 0 2.843051 0.212953 0.800434 8 1 0 2.963513 1.431738 -1.449285 9 6 0 4.194768 -0.257504 -1.900073 10 1 0 4.949813 0.096226 -1.152636 11 1 0 4.492556 0.149233 -2.901291 12 6 0 4.175742 -1.750832 -1.907304 13 1 0 4.931152 -2.137491 -1.176243 14 1 0 4.444205 -2.157426 -2.916734 15 6 0 1.327561 -2.078753 -3.300940 16 6 0 1.307829 -1.609341 -1.810047 17 6 0 1.270616 -0.132147 -1.835084 18 6 0 1.286612 0.286895 -3.322508 19 8 0 1.340792 -0.900870 -4.108254 20 1 0 1.199445 -2.241765 -0.869903 21 1 0 1.132176 0.521476 -0.915821 22 8 0 1.241604 1.351006 -3.923594 23 8 0 1.338040 -3.149381 -3.901136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531442 0.000000 3 C 2.417063 2.600756 0.000000 4 C 1.384602 2.439031 1.498197 0.000000 5 H 3.366122 3.711162 1.112563 2.159037 0.000000 6 H 2.127985 3.412922 2.282061 1.086116 2.515065 7 H 1.085764 2.313376 3.394050 2.131605 4.244667 8 H 2.201408 1.116270 3.714129 3.395489 4.822390 9 C 2.361556 1.491103 2.465957 2.754045 3.425453 10 H 2.565541 2.115634 3.196259 3.097918 4.061623 11 H 3.367569 2.139029 3.253390 3.801604 4.151231 12 C 2.765052 2.477027 1.491700 2.349002 2.136636 13 H 3.124487 3.220878 2.120299 2.567372 2.412847 14 H 3.807256 3.252013 2.141152 3.349424 2.473446 15 C 3.859894 3.370923 2.358886 3.434385 2.756830 16 C 2.505117 2.505125 1.701407 2.123639 2.407649 17 C 2.185124 1.699998 2.681368 2.664278 3.657537 18 C 3.510877 2.411228 3.509469 3.971409 4.428359 19 O 4.222606 3.255878 3.307724 4.238821 3.960661 20 H 2.521631 3.128654 1.759747 1.692522 2.119529 21 H 1.879248 1.853932 3.333586 2.772584 4.319108 22 O 4.362088 3.091921 4.647845 5.040261 5.597731 23 O 4.897944 4.486011 2.960881 4.231560 2.914838 6 7 8 9 10 6 H 0.000000 7 H 2.424394 0.000000 8 H 4.271688 2.561481 0.000000 9 C 3.578597 3.056339 2.138396 0.000000 10 H 3.670629 2.875161 2.411841 1.119768 0.000000 11 H 4.670967 4.053110 2.468018 1.120960 1.808228 12 C 3.031310 3.600606 3.436282 1.493467 2.140172 13 H 2.857924 3.713759 4.084795 2.144887 2.233920 14 H 4.025628 4.690387 4.150658 2.169221 2.906309 15 C 4.355104 4.936587 4.292845 3.674268 4.739879 16 C 3.071100 3.534441 3.481322 3.189041 4.074947 17 C 3.693031 3.088301 2.336766 2.927559 3.748917 18 C 5.049067 4.407564 2.762540 3.282843 4.261894 19 O 5.278705 5.252866 3.891581 3.665400 4.770211 20 H 2.330838 3.393686 4.116096 3.737713 4.428476 21 H 3.644152 2.442911 2.113518 3.309839 3.848541 22 O 6.113576 5.116272 3.015576 3.924681 4.796196 23 O 5.005435 5.972865 5.444299 4.530794 5.579706 11 12 13 14 15 11 H 0.000000 12 C 2.167632 0.000000 13 H 2.897803 1.120089 0.000000 14 H 2.307217 1.120866 1.807435 0.000000 15 C 3.891123 3.187772 4.183737 3.141222 0.000000 16 C 3.798143 2.873048 3.716063 3.370758 1.563170 17 C 3.405418 3.326427 4.225518 3.917064 2.437468 18 C 3.236426 3.808176 4.875118 4.013696 2.366101 19 O 3.534557 3.688300 4.797562 3.553847 1.428054 20 H 4.548405 3.189915 3.745711 3.837330 2.439862 21 H 3.920818 3.925522 4.644367 4.706348 3.533859 22 O 3.613593 4.721863 5.773241 4.855875 3.486879 23 O 4.672421 3.739500 4.621625 3.406066 1.227433 16 17 18 19 20 16 C 0.000000 17 C 1.477876 0.000000 18 C 2.425634 1.545407 0.000000 19 O 2.405156 2.400659 1.425174 0.000000 20 H 1.138234 2.321019 3.523775 3.507833 0.000000 21 H 2.317516 1.136412 2.423019 3.501174 2.764441 22 O 3.638011 2.561729 1.222972 2.261611 4.715380 23 O 2.597170 3.657434 3.485033 2.258032 3.167231 21 22 23 21 H 0.000000 22 O 3.121985 0.000000 23 O 4.735999 4.501476 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858869 -0.887388 -0.876945 2 6 0 0.810420 -1.358160 0.135203 3 6 0 1.096016 1.224221 0.018241 4 6 0 2.004925 0.488858 -0.918627 5 1 0 1.298358 2.317738 -0.014523 6 1 0 2.942994 0.898396 -1.281879 7 1 0 2.678857 -1.510780 -1.220290 8 1 0 0.781360 -2.471737 0.207032 9 6 0 1.315549 -0.793131 1.419327 10 1 0 2.313778 -1.258929 1.620456 11 1 0 0.626581 -1.095888 2.250117 12 6 0 1.471078 0.691028 1.359957 13 1 0 2.541648 0.962124 1.547006 14 1 0 0.852489 1.197851 2.145335 15 6 0 -1.253340 1.288023 -0.183748 16 6 0 -0.108793 0.654532 -1.039434 17 6 0 -0.320858 -0.807715 -1.008132 18 6 0 -1.567235 -1.056524 -0.128974 19 8 0 -2.036877 0.209194 0.327658 20 1 0 0.665121 1.180651 -1.687379 21 1 0 0.270516 -1.554825 -1.627435 22 8 0 -2.203626 -2.043338 0.212883 23 8 0 -1.610932 2.418260 0.134504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188062 0.9315171 0.7006438 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0544927249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.835481565658E-01 A.U. after 14 cycles Convg = 0.5558D-08 -V/T = 1.0018 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 0.063138596 -0.040698395 0.032515753 2 6 -0.032886711 -0.002543753 0.066095236 3 6 -0.011930416 0.017272753 0.047492653 4 6 0.066844035 0.052492002 0.058341570 5 1 -0.012102068 -0.002130333 -0.013364419 6 1 -0.011628453 -0.011407327 0.005373642 7 1 -0.011225359 0.011663969 0.003085938 8 1 -0.006249520 0.000362884 -0.007952890 9 6 0.005185974 0.010796165 -0.033338312 10 1 0.002930290 0.003974201 0.001199015 11 1 0.002423067 -0.000634669 -0.002035873 12 6 0.006761568 -0.011363392 -0.032073829 13 1 0.003036188 -0.003372102 0.000724319 14 1 0.002145140 0.000613729 -0.002036744 15 6 -0.036688062 0.030592001 0.010326635 16 6 0.047695516 -0.071170693 -0.087697352 17 6 0.087891172 0.041781835 -0.059520932 18 6 -0.033272524 -0.033166651 0.013567010 19 8 0.003026771 0.000959606 0.016396684 20 1 -0.079538122 0.000471555 -0.018560039 21 1 -0.061352425 -0.003055729 -0.021872605 22 8 0.003917735 -0.015646961 0.008379797 23 8 0.001877609 0.024209306 0.014954743 ------------------------------------------------------------------- Cartesian Forces: Max 0.087891172 RMS 0.032786624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041974114 RMS 0.009438714 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00738 0.00881 0.00923 0.01204 Eigenvalues --- 0.01229 0.01625 0.01945 0.02019 0.02425 Eigenvalues --- 0.02639 0.02933 0.03365 0.03464 0.03712 Eigenvalues --- 0.04364 0.04758 0.04844 0.05531 0.06892 Eigenvalues --- 0.07223 0.07606 0.07655 0.07814 0.07980 Eigenvalues --- 0.08900 0.09404 0.09766 0.09927 0.10852 Eigenvalues --- 0.11242 0.11425 0.13855 0.14548 0.15569 Eigenvalues --- 0.17646 0.18214 0.22856 0.24941 0.24994 Eigenvalues --- 0.25135 0.25379 0.26812 0.27576 0.29283 Eigenvalues --- 0.29430 0.30777 0.30822 0.30997 0.31496 Eigenvalues --- 0.31508 0.31544 0.31558 0.33889 0.34592 Eigenvalues --- 0.34879 0.40284 0.43036 0.46727 0.96941 Eigenvalues --- 0.979941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.19480316D-02 EMin= 4.13729384D-03 Quartic linear search produced a step of 0.46109. Iteration 1 RMS(Cart)= 0.04898723 RMS(Int)= 0.00772625 Iteration 2 RMS(Cart)= 0.00607418 RMS(Int)= 0.00248294 Iteration 3 RMS(Cart)= 0.00004181 RMS(Int)= 0.00248273 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00248273 Iteration 1 RMS(Cart)= 0.00037507 RMS(Int)= 0.00019166 Iteration 2 RMS(Cart)= 0.00015425 RMS(Int)= 0.00021351 Iteration 3 RMS(Cart)= 0.00006448 RMS(Int)= 0.00023399 Iteration 4 RMS(Cart)= 0.00002778 RMS(Int)= 0.00024452 Iteration 5 RMS(Cart)= 0.00001258 RMS(Int)= 0.00024957 Iteration 6 RMS(Cart)= 0.00000608 RMS(Int)= 0.00025200 Iteration 7 RMS(Cart)= 0.00000315 RMS(Int)= 0.00025320 Iteration 8 RMS(Cart)= 0.00000173 RMS(Int)= 0.00025381 Iteration 9 RMS(Cart)= 0.00000098 RMS(Int)= 0.00025413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89401 0.01391 0.01570 0.03643 0.05401 2.94802 R2 2.61652 -0.01515 -0.11101 0.02657 -0.08334 2.53318 R3 2.05180 0.00596 -0.00378 0.01870 0.01492 2.06672 R4 3.55126 0.02422 0.09312 0.14197 0.23344 3.78471 R5 2.10945 -0.00056 -0.00646 0.00186 -0.00460 2.10484 R6 2.81778 0.01758 -0.02916 0.08013 0.05020 2.86798 R7 3.21253 -0.00601 0.00000 0.00000 0.00000 3.21253 R8 3.50342 -0.00091 0.00169 0.03857 0.03642 3.53985 R9 2.83118 0.01817 -0.00729 0.06246 0.05634 2.88753 R10 2.10244 0.00092 -0.00892 0.00770 -0.00121 2.10122 R11 2.81891 0.01949 -0.03050 0.08859 0.05775 2.87666 R12 3.21519 -0.01025 0.00000 0.00000 0.00000 3.21520 R13 3.32544 0.00887 0.02419 0.10273 0.12186 3.44730 R14 2.05246 0.00771 -0.00290 0.02303 0.02013 2.07259 R15 4.01310 0.03159 0.09140 0.16398 0.25576 4.26886 R16 3.19840 0.03756 0.09360 0.20336 0.29470 3.49311 R17 2.11606 0.00403 -0.00051 0.01233 0.01182 2.12788 R18 2.11831 0.00223 0.00045 0.00644 0.00689 2.12520 R19 2.82224 0.01295 -0.01397 0.06463 0.04908 2.87132 R20 2.11666 0.00368 -0.00026 0.01116 0.01090 2.12756 R21 2.11813 0.00213 0.00048 0.00611 0.00658 2.12471 R22 2.95396 -0.04197 0.03798 -0.13596 -0.09900 2.85496 R23 2.69863 -0.02343 0.01114 -0.06252 -0.05083 2.64781 R24 2.31951 -0.02841 0.00634 -0.03395 -0.02761 2.29190 R25 2.79278 -0.00139 0.07556 -0.04084 0.03404 2.82682 R26 2.15095 0.00188 0.02803 -0.00812 0.02234 2.17329 R27 2.92040 -0.03607 0.02784 -0.11506 -0.08685 2.83355 R28 2.14751 0.00672 0.02708 0.00063 0.02870 2.17621 R29 2.69319 -0.02437 0.00956 -0.06403 -0.05307 2.64012 R30 2.31108 -0.01788 0.00375 -0.02142 -0.01767 2.29341 A1 1.97976 -0.00006 0.01227 -0.00990 -0.00114 1.97863 A2 2.15260 -0.00051 0.00813 -0.00768 -0.00166 2.15094 A3 2.07316 0.00554 -0.01105 0.05034 0.03871 2.11187 A4 2.01546 -0.00650 0.00322 -0.05915 -0.05589 1.95957 A5 1.88400 0.00070 0.00530 -0.00861 -0.00321 1.88079 A6 1.94659 0.00055 0.01741 -0.00253 0.01633 1.96292 A7 1.79339 -0.00419 -0.03140 -0.00733 -0.03817 1.75522 A8 1.48223 0.01158 0.04497 0.05592 0.10118 1.58341 A9 1.90861 0.00151 0.00259 0.00997 0.01085 1.91946 A10 1.92726 -0.00361 -0.01676 -0.02629 -0.04485 1.88241 A11 1.51855 -0.00161 -0.00374 -0.00350 -0.00683 1.51171 A12 2.32120 -0.00247 -0.00023 -0.01134 -0.01283 2.30837 A13 2.84947 0.00075 0.00175 0.00133 0.00168 2.85115 A14 1.93230 0.00331 0.01256 0.01734 0.03263 1.96493 A15 1.80748 -0.00597 -0.02384 -0.00747 -0.03191 1.77557 A16 1.90930 0.00292 0.00387 0.01835 0.02010 1.92940 A17 2.02593 -0.00987 -0.02480 -0.05730 -0.08548 1.94045 A18 1.61113 -0.00403 -0.00972 -0.01099 -0.02018 1.59095 A19 2.23636 0.00184 0.00640 0.00352 0.00868 2.24505 A20 2.75053 0.00217 0.00782 0.00540 0.01023 2.76076 A21 1.98783 0.00166 0.01652 -0.01302 0.00270 1.99053 A22 2.06686 0.00176 -0.01746 0.03281 0.01631 2.08317 A23 1.54506 0.00489 0.02918 0.00508 0.03219 1.57724 A24 1.91393 -0.00330 0.01039 -0.04202 -0.03138 1.88255 A25 2.15082 0.00201 0.00721 0.00865 0.01164 2.16246 A26 2.51702 -0.00584 -0.01130 -0.04410 -0.05400 2.46303 A27 1.95808 -0.00057 -0.00364 -0.01150 -0.01435 1.94373 A28 1.87449 0.00038 -0.00640 0.00614 -0.00023 1.87426 A29 1.90467 0.00314 -0.00026 0.01638 0.01666 1.92134 A30 1.95802 -0.00470 0.00281 -0.02474 -0.02292 1.93510 A31 1.87805 -0.00161 0.00152 -0.00941 -0.00808 1.86996 A32 1.90465 0.00280 -0.00365 0.01006 0.00709 1.91174 A33 1.94107 0.00010 0.00560 0.00218 0.00770 1.94877 A34 1.94420 -0.00481 -0.00126 -0.02171 -0.02352 1.92068 A35 1.87969 0.00081 -0.00396 0.00290 -0.00085 1.87884 A36 1.90694 0.00310 0.00041 0.01976 0.02021 1.92716 A37 1.91072 0.00150 -0.00212 0.00245 0.00060 1.91133 A38 1.94338 0.00111 0.00579 0.00588 0.01168 1.95506 A39 1.87658 -0.00161 0.00096 -0.00894 -0.00809 1.86849 A40 1.86671 0.00816 -0.00740 0.03506 0.02574 1.89245 A41 2.38680 -0.00547 0.01122 -0.02526 -0.01313 2.37368 A42 2.02966 -0.00269 -0.00382 -0.00983 -0.01268 2.01698 A43 1.61331 0.01290 0.06373 0.05685 0.11772 1.73103 A44 2.00395 -0.00171 -0.02431 -0.01023 -0.03593 1.96802 A45 2.38802 0.01278 0.04421 0.04542 0.08463 2.47265 A46 1.63527 -0.00530 -0.02610 -0.00813 -0.03173 1.60354 A47 1.85909 -0.00379 -0.00738 -0.00936 -0.01439 1.84470 A48 2.24226 0.01104 0.03538 0.03882 0.06113 2.30338 A49 2.17360 -0.00967 -0.03142 -0.04301 -0.07700 2.09661 A50 1.81226 0.00451 -0.01170 0.02494 0.01234 1.82460 A51 1.67294 0.01120 0.05758 0.05361 0.10869 1.78162 A52 1.86197 -0.00525 -0.00719 -0.01152 -0.02090 1.84107 A53 2.17034 -0.00531 -0.03215 -0.02217 -0.05593 2.11441 A54 2.24448 0.00880 0.03670 0.02204 0.05135 2.29583 A55 1.88080 0.00698 -0.00282 0.02864 0.02594 1.90673 A56 2.35832 -0.00275 0.00233 -0.01198 -0.00972 2.34860 A57 2.04382 -0.00427 0.00038 -0.01652 -0.01627 2.02755 A58 1.95561 -0.00630 0.02454 -0.04416 -0.01967 1.93594 A59 1.55950 0.00344 0.01064 0.01454 0.02284 1.58234 D1 -3.05498 -0.00852 -0.00615 -0.05546 -0.06063 -3.11562 D2 -1.01226 -0.00885 -0.01206 -0.04906 -0.06218 -1.07444 D3 1.30880 -0.00915 -0.00364 -0.04871 -0.05578 1.25303 D4 -0.33313 0.00555 0.01325 0.04070 0.05460 -0.27853 D5 1.70959 0.00522 0.00734 0.04710 0.05305 1.76265 D6 -2.25253 0.00493 0.01576 0.04744 0.05945 -2.19308 D7 -0.01404 -0.00058 0.00678 0.00811 0.01424 0.00020 D8 2.72825 0.01309 0.02374 0.07892 0.10162 2.82987 D9 -0.84382 0.01181 0.02262 0.05158 0.07381 -0.77000 D10 -1.27739 0.01053 0.01260 0.04986 0.06420 -1.21318 D11 -2.75666 -0.01245 -0.01700 -0.06894 -0.08783 -2.84449 D12 -0.01438 0.00122 -0.00005 0.00187 -0.00045 -0.01482 D13 2.69675 -0.00006 -0.00117 -0.02546 -0.02826 2.66849 D14 2.26318 -0.00134 -0.01118 -0.02719 -0.03786 2.22531 D15 1.24658 -0.01229 -0.01693 -0.04364 -0.06117 1.18541 D16 -2.29432 0.00138 0.00002 0.02717 0.02621 -2.26811 D17 0.41680 0.00010 -0.00109 -0.00016 -0.00160 0.41520 D18 -0.01677 -0.00118 -0.01111 -0.00189 -0.01121 -0.02798 D19 -0.87691 -0.00665 -0.02297 -0.04437 -0.06767 -0.94458 D20 3.03891 -0.00927 -0.01529 -0.05291 -0.06867 2.97024 D21 -1.09084 0.00528 0.00418 0.04048 0.04445 -1.04639 D22 -3.12188 0.00534 0.00603 0.03971 0.04539 -3.07649 D23 1.00202 0.00617 -0.00283 0.04214 0.03954 1.04156 D24 0.97874 0.00439 0.00888 0.03822 0.04798 1.02671 D25 -1.05231 0.00445 0.01073 0.03744 0.04892 -1.00339 D26 3.07159 0.00529 0.00187 0.03988 0.04307 3.11466 D27 -2.74879 -0.00618 -0.02906 -0.02739 -0.05634 -2.80513 D28 1.50335 -0.00612 -0.02722 -0.02817 -0.05540 1.44795 D29 -0.65594 -0.00529 -0.03608 -0.02574 -0.06124 -0.71718 D30 -1.94276 -0.00642 -0.00004 -0.09237 -0.09234 -2.03510 D31 2.30938 -0.00636 0.00181 -0.09315 -0.09140 2.21798 D32 0.15010 -0.00552 -0.00705 -0.09071 -0.09725 0.05285 D33 -1.14982 0.00324 0.03050 0.00261 0.03300 -1.11683 D34 -3.04893 0.00457 0.02296 -0.00593 0.01695 -3.03198 D35 -3.08900 -0.00139 -0.00501 -0.01382 -0.01624 -3.10524 D36 1.29508 -0.00006 -0.01255 -0.02236 -0.03228 1.26280 D37 0.64302 0.00803 0.02908 0.04352 0.07320 0.71623 D38 -1.25608 0.00936 0.02154 0.03498 0.05716 -1.19892 D39 3.08360 0.01016 0.00377 0.05476 0.05730 3.14091 D40 0.36312 -0.00418 -0.00718 -0.02582 -0.03569 0.32744 D41 1.03885 0.00850 0.00613 0.02939 0.03676 1.07561 D42 -1.68163 -0.00585 -0.00483 -0.05119 -0.05623 -1.73786 D43 -1.00495 -0.00329 -0.00256 -0.01944 -0.02262 -1.02757 D44 1.09049 -0.00379 -0.00850 -0.02751 -0.03611 1.05439 D45 3.12383 -0.00361 -0.00933 -0.02603 -0.03538 3.08846 D46 -3.06575 -0.00531 -0.00633 -0.04401 -0.05239 -3.11814 D47 -0.97031 -0.00581 -0.01228 -0.05209 -0.06588 -1.03618 D48 1.06304 -0.00563 -0.01310 -0.05060 -0.06515 0.99789 D49 0.59371 0.00855 0.03448 0.04831 0.08406 0.67777 D50 2.68916 0.00805 0.02853 0.04024 0.07057 2.75973 D51 -1.56069 0.00823 0.02771 0.04172 0.07130 -1.48939 D52 -0.18544 0.00518 0.01017 0.09061 0.09981 -0.08563 D53 1.91001 0.00468 0.00422 0.08254 0.08632 1.99633 D54 -2.33984 0.00486 0.00340 0.08402 0.08705 -2.25279 D55 -1.26785 0.00437 0.02586 0.04851 0.06839 -1.19946 D56 3.10484 0.00246 0.00475 0.03240 0.03452 3.13936 D57 1.32706 -0.00687 -0.01050 -0.02911 -0.04248 1.28457 D58 -0.58344 -0.00878 -0.03161 -0.04522 -0.07636 -0.65979 D59 2.07068 -0.00366 -0.00711 0.00482 -0.00302 2.06766 D60 -0.00669 0.00058 0.00551 -0.00017 0.00537 -0.00132 D61 -1.74940 0.00139 -0.00406 0.02046 0.01395 -1.73545 D62 2.45641 0.00563 0.00856 0.01547 0.02234 2.47874 D63 0.98473 -0.01171 -0.02730 -0.06693 -0.09450 0.89024 D64 -0.01330 -0.00044 0.00099 -0.00877 -0.00730 -0.02060 D65 -2.09033 0.00058 0.00811 -0.00044 0.00771 -2.08262 D66 2.12021 0.00092 0.00471 0.00544 0.01011 2.13032 D67 2.06189 -0.00105 -0.00765 -0.00988 -0.01713 2.04476 D68 -0.01513 -0.00003 -0.00054 -0.00155 -0.00213 -0.01726 D69 -2.08778 0.00032 -0.00394 0.00433 0.00027 -2.08751 D70 -2.15209 -0.00121 -0.00467 -0.01380 -0.01790 -2.16999 D71 2.05407 -0.00019 0.00245 -0.00547 -0.00289 2.05118 D72 -0.01858 0.00015 -0.00095 0.00040 -0.00049 -0.01907 D73 -2.01011 0.00204 0.01458 0.01488 0.03116 -1.97895 D74 -1.96958 0.00749 0.02457 0.01126 0.03743 -1.93215 D75 0.02836 0.00403 0.00900 0.02228 0.03301 0.06137 D76 3.03560 -0.01663 -0.03431 -0.09196 -0.13707 2.89853 D77 1.12660 0.00099 0.01325 0.00554 0.02142 1.14802 D78 1.16713 0.00644 0.02325 0.00192 0.02768 1.19482 D79 -3.11811 0.00299 0.00768 0.01295 0.02327 -3.09484 D80 -0.11087 -0.01767 -0.03563 -0.10130 -0.14681 -0.25769 D81 -0.03441 -0.00587 -0.01106 -0.03931 -0.05242 -0.08683 D82 3.11091 -0.00506 -0.01007 -0.03209 -0.04488 3.06602 D83 -0.01006 -0.00060 0.00140 -0.00419 -0.00428 -0.01434 D84 1.74521 0.01155 0.05791 0.05935 0.11197 1.85718 D85 -1.50879 -0.00317 0.02374 -0.04079 -0.01502 -1.52381 D86 0.69974 -0.00311 -0.02812 -0.01862 -0.04693 0.65280 D87 2.45500 0.00904 0.02840 0.04493 0.06931 2.52432 D88 -0.79899 -0.00568 -0.00577 -0.05521 -0.05768 -0.85667 D89 -1.76792 -0.01301 -0.06060 -0.06171 -0.11938 -1.88730 D90 -0.01266 -0.00086 -0.00409 0.00184 -0.00314 -0.01579 D91 3.01653 -0.01558 -0.03825 -0.09830 -0.13013 2.88641 D92 1.50133 0.00462 -0.02146 0.03902 0.01356 1.51489 D93 -3.02659 0.01678 0.03506 0.10256 0.12980 -2.89678 D94 0.00260 0.00205 0.00089 0.00242 0.00281 0.00541 D95 1.84910 0.00503 0.00366 0.01733 0.01849 1.86758 D96 -1.31848 0.00304 -0.00462 0.02429 0.01614 -1.30234 D97 -0.00722 -0.00257 -0.00219 -0.02527 -0.02778 -0.03500 D98 3.10839 -0.00456 -0.01047 -0.01832 -0.03013 3.07826 D99 -3.03004 0.01427 0.03586 0.08450 0.12802 -2.90203 D100 0.08557 0.01228 0.02758 0.09146 0.12566 0.21123 D101 0.98290 0.00872 0.00060 0.07771 0.07705 1.05995 D102 -2.29661 -0.01057 -0.04267 -0.04835 -0.09527 -2.39189 D103 0.02672 0.00524 0.00856 0.04038 0.05034 0.07707 D104 -3.09427 0.00682 0.01511 0.03494 0.05224 -3.04203 Item Value Threshold Converged? Maximum Force 0.041829 0.000450 NO RMS Force 0.009418 0.000300 NO Maximum Displacement 0.267015 0.001800 NO RMS Displacement 0.050977 0.001200 NO Predicted change in Energy=-7.330339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.709617 -0.322293 -0.072429 2 6 0 2.885976 0.317319 -1.484332 3 6 0 2.849787 -2.264601 -1.489813 4 6 0 2.692925 -1.662511 -0.094210 5 1 0 2.833286 -3.376350 -1.479531 6 1 0 2.870195 -2.217617 0.834949 7 1 0 2.883385 0.223824 0.859051 8 1 0 2.924343 1.429828 -1.445868 9 6 0 4.245163 -0.235258 -1.872396 10 1 0 4.985526 0.120880 -1.102358 11 1 0 4.566512 0.189936 -2.862690 12 6 0 4.225831 -1.754417 -1.894158 13 1 0 4.969713 -2.150668 -1.147712 14 1 0 4.516669 -2.165286 -2.899525 15 6 0 1.253983 -2.060799 -3.336258 16 6 0 1.322266 -1.630829 -1.889564 17 6 0 1.303743 -0.135205 -1.910654 18 6 0 1.248718 0.244089 -3.360295 19 8 0 1.281474 -0.914083 -4.140952 20 1 0 1.121927 -2.196812 -0.908668 21 1 0 1.096004 0.471456 -0.954104 22 8 0 1.160465 1.293651 -3.963209 23 8 0 1.196742 -3.116248 -3.930972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560024 0.000000 3 C 2.408565 2.582179 0.000000 4 C 1.340499 2.426816 1.528013 0.000000 5 H 3.364892 3.694048 1.111920 2.208180 0.000000 6 H 2.107456 3.435871 2.325326 1.096769 2.588598 7 H 1.093660 2.345248 3.422067 2.122084 4.293335 8 H 2.236598 1.113835 3.695443 3.382765 4.807159 9 C 2.367564 1.517670 2.492323 2.758340 3.466150 10 H 2.537108 2.143036 3.225216 3.074551 4.123714 11 H 3.390574 2.177223 3.294948 3.821828 4.199476 12 C 2.769220 2.501051 1.522261 2.366022 2.177559 13 H 3.099553 3.247497 2.150372 2.555764 2.485301 14 H 3.828124 3.290176 2.185325 3.383580 2.513332 15 C 3.974148 3.427605 2.448977 3.569323 2.769894 16 C 2.634197 2.530748 1.701408 2.258984 2.344814 17 C 2.321757 1.699997 2.664899 2.749902 3.609764 18 C 3.642125 2.491027 3.515061 4.048230 4.376724 19 O 4.352320 3.338924 3.363338 4.350685 3.943861 20 H 2.594971 3.124758 1.824233 1.848473 2.155445 21 H 2.002781 1.873205 3.293743 2.800605 4.254390 22 O 4.488799 3.174184 4.651092 5.104555 5.547603 23 O 4.998332 4.541910 3.068733 4.367225 2.958968 6 7 8 9 10 6 H 0.000000 7 H 2.441595 0.000000 8 H 4.302199 2.601687 0.000000 9 C 3.626292 3.086421 2.167719 0.000000 10 H 3.700858 2.876929 2.465730 1.126024 0.000000 11 H 4.727191 4.084779 2.498287 1.124605 1.810831 12 C 3.082260 3.646334 3.469042 1.519437 2.172745 13 H 2.888495 3.744072 4.134295 2.172311 2.272056 14 H 4.081655 4.743664 4.192072 2.203115 2.945537 15 C 4.476126 5.047283 4.306757 3.797716 4.865639 16 C 3.188005 3.664931 3.482979 3.239019 4.136140 17 C 3.785307 3.208650 2.300369 2.943369 3.778154 18 C 5.127305 4.524978 2.806907 3.379689 4.367745 19 O 5.383569 5.372241 3.931465 3.793495 4.901449 20 H 2.469225 3.476642 4.085316 3.811963 4.509613 21 H 3.685047 2.558042 2.122058 3.355578 3.908102 22 O 6.186638 5.231364 3.076819 4.027955 4.918430 23 O 5.130495 6.078253 5.461425 4.672334 5.730178 11 12 13 14 15 11 H 0.000000 12 C 2.198778 0.000000 13 H 2.929530 1.125859 0.000000 14 H 2.356037 1.124350 1.809505 0.000000 15 C 4.032732 3.317439 4.313289 3.293444 0.000000 16 C 3.845425 2.906198 3.758251 3.392621 1.510781 17 C 3.414345 3.340766 4.252471 3.927084 2.396401 18 C 3.355339 3.873859 4.947342 4.086184 2.305019 19 O 3.693818 3.797826 4.908333 3.684174 1.401158 20 H 4.623844 3.286506 3.855480 3.935578 2.434982 21 H 3.970690 3.953989 4.681735 4.736879 3.480221 22 O 3.745729 4.792510 5.856682 4.935562 3.413817 23 O 4.840189 3.895969 4.786877 3.604182 1.212820 16 17 18 19 20 16 C 0.000000 17 C 1.495888 0.000000 18 C 2.384067 1.499450 0.000000 19 O 2.363077 2.362493 1.397090 0.000000 20 H 1.150057 2.299404 3.461871 3.481165 0.000000 21 H 2.312117 1.151600 2.421730 3.479960 2.668781 22 O 3.588700 2.505023 1.213620 2.218181 4.638431 23 O 2.527760 3.602742 3.408847 2.213775 3.159949 21 22 23 21 H 0.000000 22 O 3.120076 0.000000 23 O 4.662994 4.410166 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985800 -0.766098 -0.913063 2 6 0 0.918716 -1.322422 0.079666 3 6 0 1.063467 1.254946 0.017456 4 6 0 2.047030 0.572862 -0.932380 5 1 0 1.135364 2.363984 -0.017609 6 1 0 2.932960 1.064595 -1.352180 7 1 0 2.798691 -1.373113 -1.321516 8 1 0 0.898809 -2.435830 0.103213 9 6 0 1.454747 -0.785507 1.394092 10 1 0 2.488683 -1.208999 1.533949 11 1 0 0.825651 -1.157899 2.248668 12 6 0 1.526250 0.732058 1.370119 13 1 0 2.593148 1.060585 1.516254 14 1 0 0.922185 1.195601 2.197401 15 6 0 -1.378736 1.210020 -0.158936 16 6 0 -0.208723 0.690186 -0.960997 17 6 0 -0.335524 -0.800200 -0.942174 18 6 0 -1.553499 -1.087969 -0.116296 19 8 0 -2.082140 0.114618 0.359293 20 1 0 0.494281 1.200217 -1.714843 21 1 0 0.266056 -1.458425 -1.670888 22 8 0 -2.157983 -2.095586 0.187319 23 8 0 -1.819001 2.301222 0.134967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2504389 0.8822624 0.6774438 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6722211267 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.119600617339E-01 A.U. after 13 cycles Convg = 0.9840D-08 -V/T = 1.0003 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 0.037474685 0.014723297 0.002038971 2 6 -0.024204614 -0.013727375 0.059470349 3 6 -0.011979258 0.024445564 0.043947228 4 6 0.045903859 -0.006240634 0.026213549 5 1 -0.006130387 0.000742289 -0.008034853 6 1 -0.010243812 -0.009292315 -0.003717078 7 1 -0.009303566 0.008698749 -0.003315921 8 1 -0.002805145 -0.000416998 -0.004898292 9 6 -0.007807486 -0.000477625 -0.027767441 10 1 -0.001521481 0.000955646 -0.001986814 11 1 -0.000739729 -0.003148317 0.001630976 12 6 -0.009218075 0.000026855 -0.023461771 13 1 -0.001626966 -0.000874155 -0.002056809 14 1 -0.001336987 0.003348344 0.001894465 15 6 -0.024240994 0.018746400 0.020157512 16 6 0.065247744 -0.050039433 -0.018013125 17 6 0.095153386 0.026719591 0.003255390 18 6 -0.024216121 -0.011269425 0.016745188 19 8 0.001057067 -0.000166209 -0.010167460 20 1 -0.061735668 0.005753469 -0.029870210 21 1 -0.051613308 -0.007802917 -0.031960505 22 8 0.002437050 0.012474090 -0.006063618 23 8 0.001449805 -0.013178892 -0.004039732 ------------------------------------------------------------------- Cartesian Forces: Max 0.095153386 RMS 0.024568353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024159575 RMS 0.005926664 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.16D-02 DEPred=-7.33D-02 R= 9.77D-01 SS= 1.41D+00 RLast= 8.67D-01 DXNew= 8.4853D-01 2.6025D+00 Trust test= 9.77D-01 RLast= 8.67D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.00774 0.00885 0.00924 0.01201 Eigenvalues --- 0.01206 0.01550 0.01923 0.02069 0.02554 Eigenvalues --- 0.02596 0.02787 0.03278 0.03584 0.03770 Eigenvalues --- 0.04266 0.04732 0.04802 0.05210 0.06473 Eigenvalues --- 0.07031 0.07471 0.07540 0.07738 0.08066 Eigenvalues --- 0.08863 0.09244 0.09558 0.10098 0.10946 Eigenvalues --- 0.11131 0.11550 0.14214 0.14443 0.15952 Eigenvalues --- 0.18031 0.19090 0.23188 0.24987 0.24993 Eigenvalues --- 0.25220 0.26562 0.26912 0.28921 0.29260 Eigenvalues --- 0.29809 0.30769 0.30819 0.30959 0.31502 Eigenvalues --- 0.31519 0.31552 0.31697 0.33595 0.34584 Eigenvalues --- 0.34805 0.39636 0.42955 0.49895 0.96929 Eigenvalues --- 1.020851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93682620D-02 EMin= 4.20684265D-03 Quartic linear search produced a step of 0.86524. Iteration 1 RMS(Cart)= 0.05165258 RMS(Int)= 0.01611446 Iteration 2 RMS(Cart)= 0.00986972 RMS(Int)= 0.00458393 Iteration 3 RMS(Cart)= 0.00012107 RMS(Int)= 0.00458169 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00458169 Iteration 1 RMS(Cart)= 0.00025377 RMS(Int)= 0.00013869 Iteration 2 RMS(Cart)= 0.00010480 RMS(Int)= 0.00015447 Iteration 3 RMS(Cart)= 0.00004494 RMS(Int)= 0.00016987 Iteration 4 RMS(Cart)= 0.00002035 RMS(Int)= 0.00017825 Iteration 5 RMS(Cart)= 0.00000983 RMS(Int)= 0.00018254 Iteration 6 RMS(Cart)= 0.00000504 RMS(Int)= 0.00018473 Iteration 7 RMS(Cart)= 0.00000270 RMS(Int)= 0.00018588 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00018648 Iteration 9 RMS(Cart)= 0.00000083 RMS(Int)= 0.00018681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94802 -0.00710 0.04673 -0.06166 -0.01697 2.93105 R2 2.53318 0.01712 -0.07211 0.14154 0.07354 2.60672 R3 2.06672 0.00004 0.01291 -0.00883 0.00408 2.07080 R4 3.78471 0.00905 0.20199 0.06636 0.27353 4.05824 R5 2.10484 -0.00068 -0.00398 -0.00230 -0.00628 2.09856 R6 2.86798 -0.00292 0.04344 -0.04443 -0.00188 2.86610 R7 3.21253 -0.02179 0.00000 0.00000 0.00000 3.21253 R8 3.53985 -0.00565 0.03151 0.08881 0.11762 3.65747 R9 2.88753 -0.00203 0.04875 -0.04889 0.00446 2.89198 R10 2.10122 -0.00073 -0.00105 -0.00500 -0.00606 2.09517 R11 2.87666 -0.00373 0.04997 -0.05333 -0.00361 2.87305 R12 3.21520 -0.02391 0.00000 0.00000 0.00000 3.21519 R13 3.44730 0.00152 0.10544 0.11026 0.21114 3.65844 R14 2.07259 -0.00010 0.01742 -0.01192 0.00550 2.07809 R15 4.26886 0.00465 0.22130 0.02039 0.23777 4.50663 R16 3.49311 0.02416 0.25499 0.14779 0.40351 3.89662 R17 2.12788 -0.00206 0.01023 -0.01538 -0.00515 2.12272 R18 2.12520 -0.00284 0.00596 -0.01580 -0.00984 2.11536 R19 2.87132 -0.00267 0.04246 -0.03210 0.00864 2.87996 R20 2.12756 -0.00213 0.00943 -0.01513 -0.00569 2.12187 R21 2.12471 -0.00326 0.00570 -0.01745 -0.01175 2.11296 R22 2.85496 -0.01206 -0.08566 0.01484 -0.07147 2.78349 R23 2.64781 0.00630 -0.04398 0.05377 0.00739 2.65520 R24 2.29190 0.01338 -0.02389 0.03732 0.01343 2.30533 R25 2.82682 0.00802 0.02945 0.00579 0.03481 2.86163 R26 2.17329 -0.00209 0.01933 -0.03372 -0.01129 2.16200 R27 2.83355 -0.00557 -0.07514 0.03149 -0.04195 2.79160 R28 2.17621 -0.00146 0.02483 -0.03889 -0.01848 2.15773 R29 2.64012 0.00607 -0.04592 0.05364 0.00689 2.64701 R30 2.29341 0.01362 -0.01529 0.03150 0.01621 2.30962 A1 1.97863 -0.00241 -0.00099 -0.01252 -0.01821 1.96041 A2 2.15094 -0.00124 -0.00144 -0.02155 -0.02756 2.12338 A3 2.11187 0.00570 0.03349 0.04373 0.07377 2.18564 A4 1.95957 -0.00439 -0.04836 -0.04480 -0.09056 1.86901 A5 1.88079 -0.00123 -0.00278 -0.02114 -0.02218 1.85861 A6 1.96292 -0.00207 0.01413 -0.00391 0.01141 1.97433 A7 1.75522 -0.00327 -0.03303 0.00973 -0.01643 1.73880 A8 1.58341 0.00858 0.08754 0.01122 0.09887 1.68228 A9 1.91946 0.00282 0.00939 0.02091 0.02562 1.94508 A10 1.88241 -0.00179 -0.03881 -0.00667 -0.04770 1.83471 A11 1.51171 -0.00192 -0.00591 0.01584 0.01009 1.52181 A12 2.30837 -0.00363 -0.01110 -0.02900 -0.04471 2.26365 A13 2.85115 -0.00067 0.00146 -0.03325 -0.04126 2.80989 A14 1.96493 0.00011 0.02823 0.00726 0.03938 2.00431 A15 1.77557 -0.00526 -0.02761 0.00656 -0.01707 1.75850 A16 1.92940 0.00332 0.01739 0.01559 0.02637 1.95577 A17 1.94045 -0.00524 -0.07396 -0.01932 -0.09903 1.84142 A18 1.59095 -0.00334 -0.01746 0.00275 -0.01501 1.57594 A19 2.24505 -0.00187 0.00751 -0.02233 -0.01825 2.22680 A20 2.76076 0.00045 0.00885 -0.01186 -0.01617 2.74460 A21 1.99053 -0.00380 0.00233 -0.01994 -0.02003 1.97050 A22 2.08317 0.00497 0.01411 0.04483 0.05939 2.14256 A23 1.57724 -0.00046 0.02785 -0.01347 0.01299 1.59024 A24 1.88255 -0.00467 -0.02715 -0.03664 -0.06036 1.82219 A25 2.16246 0.00184 0.01007 -0.01389 -0.01148 2.15097 A26 2.46303 -0.00326 -0.04672 -0.03765 -0.08440 2.37862 A27 1.94373 -0.00116 -0.01242 -0.02250 -0.03362 1.91011 A28 1.87426 -0.00040 -0.00020 -0.00597 -0.00698 1.86728 A29 1.92134 0.00132 0.01442 0.00247 0.01887 1.94021 A30 1.93510 -0.00092 -0.01983 0.00775 -0.01411 1.92099 A31 1.86996 -0.00015 -0.00699 0.00518 -0.00213 1.86783 A32 1.91174 0.00128 0.00614 -0.00885 -0.00183 1.90991 A33 1.94877 -0.00107 0.00666 -0.00103 0.00585 1.95462 A34 1.92068 0.00159 -0.02035 0.02068 -0.00109 1.91958 A35 1.87884 -0.00107 -0.00074 -0.01229 -0.01156 1.86728 A36 1.92716 0.00021 0.01749 -0.00257 0.01413 1.94129 A37 1.91133 0.00013 0.00052 -0.01149 -0.01082 1.90051 A38 1.95506 -0.00133 0.01010 -0.00253 0.00808 1.96314 A39 1.86849 0.00043 -0.00700 0.00708 -0.00008 1.86841 A40 1.89245 0.00339 0.02227 -0.00378 0.01755 1.91001 A41 2.37368 -0.00515 -0.01136 -0.01320 -0.02411 2.34956 A42 2.01698 0.00176 -0.01098 0.01705 0.00655 2.02353 A43 1.73103 0.00451 0.10186 0.03884 0.13804 1.86907 A44 1.96802 -0.00207 -0.03109 -0.01378 -0.04872 1.91930 A45 2.47265 0.00310 0.07323 0.02076 0.08986 2.56252 A46 1.60354 -0.00202 -0.02745 0.00137 -0.02616 1.57739 A47 1.84470 0.00036 -0.01245 0.00846 -0.00200 1.84270 A48 2.30338 -0.00016 0.05289 -0.02743 -0.00660 2.29678 A49 2.09661 -0.00469 -0.06662 -0.01257 -0.08921 2.00740 A50 1.82460 0.00316 0.01067 0.01497 0.02544 1.85004 A51 1.78162 0.00259 0.09404 0.02665 0.11799 1.89961 A52 1.84107 -0.00046 -0.01808 0.01396 -0.00957 1.83150 A53 2.11441 -0.00044 -0.04839 -0.00757 -0.06449 2.04992 A54 2.29583 -0.00259 0.04443 -0.03550 -0.01407 2.28176 A55 1.90673 0.00114 0.02244 -0.01490 0.01010 1.91683 A56 2.34860 -0.00152 -0.00841 0.00102 -0.00865 2.33995 A57 2.02755 0.00036 -0.01408 0.01402 -0.00136 2.02619 A58 1.93594 -0.00480 -0.01702 -0.00602 -0.02549 1.91045 A59 1.58234 -0.00510 0.01976 -0.02969 -0.01831 1.56402 D1 -3.11562 -0.00336 -0.05246 -0.01283 -0.06164 3.10593 D2 -1.07444 -0.00279 -0.05380 0.01524 -0.03635 -1.11078 D3 1.25303 -0.00488 -0.04826 -0.00989 -0.05760 1.19543 D4 -0.27853 0.00488 0.04724 0.02942 0.07416 -0.20437 D5 1.76265 0.00545 0.04590 0.05749 0.09945 1.86210 D6 -2.19308 0.00336 0.05144 0.03236 0.07820 -2.11487 D7 0.00020 -0.00201 0.01232 -0.00435 0.00693 0.00713 D8 2.82987 0.00793 0.08793 0.02770 0.11575 2.94562 D9 -0.77000 0.00777 0.06387 0.00089 0.06284 -0.70717 D10 -1.21318 0.00598 0.05555 -0.00175 0.05766 -1.15552 D11 -2.84449 -0.00873 -0.07599 -0.03312 -0.11411 -2.95860 D12 -0.01482 0.00120 -0.00039 -0.00107 -0.00528 -0.02011 D13 2.66849 0.00105 -0.02445 -0.02789 -0.05820 2.61029 D14 2.22531 -0.00074 -0.03276 -0.03052 -0.06337 2.16194 D15 1.18541 -0.00777 -0.05293 0.00475 -0.05108 1.13433 D16 -2.26811 0.00216 0.02268 0.03680 0.05775 -2.21037 D17 0.41520 0.00201 -0.00138 0.00999 0.00483 0.42003 D18 -0.02798 0.00022 -0.00970 0.00735 -0.00034 -0.02833 D19 -0.94458 -0.00660 -0.05855 -0.04987 -0.10791 -1.05249 D20 2.97024 -0.00956 -0.05942 -0.05208 -0.11465 2.85559 D21 -1.04639 0.00546 0.03846 0.02006 0.05734 -0.98905 D22 -3.07649 0.00517 0.03927 0.01594 0.05385 -3.02264 D23 1.04156 0.00624 0.03421 0.01009 0.04299 1.08455 D24 1.02671 0.00257 0.04151 0.02926 0.07232 1.09903 D25 -1.00339 0.00227 0.04233 0.02514 0.06883 -0.93456 D26 3.11466 0.00335 0.03727 0.01929 0.05797 -3.11055 D27 -2.80513 -0.00209 -0.04875 0.00552 -0.04628 -2.85141 D28 1.44795 -0.00239 -0.04793 0.00141 -0.04977 1.39818 D29 -0.71718 -0.00131 -0.05299 -0.00444 -0.06063 -0.77781 D30 -2.03510 -0.00820 -0.07990 -0.13771 -0.21335 -2.24845 D31 2.21798 -0.00849 -0.07909 -0.14182 -0.21684 2.00114 D32 0.05285 -0.00741 -0.08415 -0.14767 -0.22770 -0.17485 D33 -1.11683 -0.00111 0.02855 -0.01712 0.01313 -1.10369 D34 -3.03198 -0.00254 0.01467 -0.04640 -0.03356 -3.06554 D35 -3.10524 -0.00170 -0.01405 -0.01594 -0.02435 -3.12958 D36 1.26280 -0.00313 -0.02793 -0.04522 -0.07104 1.19176 D37 0.71623 0.00157 0.06334 -0.00059 0.06777 0.78399 D38 -1.19892 0.00014 0.04945 -0.02987 0.02107 -1.17785 D39 3.14091 0.00533 0.04958 0.01213 0.05703 -3.08525 D40 0.32744 -0.00568 -0.03088 -0.03347 -0.06686 0.26058 D41 1.07561 0.00445 0.03180 -0.01338 0.01736 1.09297 D42 -1.73786 -0.00657 -0.04866 -0.05898 -0.10652 -1.84439 D43 -1.02757 -0.00532 -0.01957 -0.00556 -0.02502 -1.05259 D44 1.05439 -0.00489 -0.03124 -0.01500 -0.04539 1.00899 D45 3.08846 -0.00488 -0.03061 -0.01499 -0.04459 3.04386 D46 -3.11814 -0.00406 -0.04533 -0.02467 -0.07366 3.09138 D47 -1.03618 -0.00363 -0.05700 -0.03411 -0.09403 -1.13021 D48 0.99789 -0.00362 -0.05637 -0.03410 -0.09323 0.90466 D49 0.67777 0.00402 0.07273 0.02471 0.10067 0.77844 D50 2.75973 0.00445 0.06106 0.01527 0.08030 2.84003 D51 -1.48939 0.00446 0.06169 0.01528 0.08110 -1.40829 D52 -0.08563 0.00720 0.08636 0.14746 0.23169 0.14606 D53 1.99633 0.00763 0.07469 0.13802 0.21132 2.20765 D54 -2.25279 0.00765 0.07532 0.13804 0.21212 -2.04067 D55 -1.19946 0.00386 0.05918 0.04312 0.09157 -1.10788 D56 3.13936 0.00183 0.02987 0.01820 0.04198 -3.10185 D57 1.28457 -0.00175 -0.03676 0.00370 -0.03877 1.24581 D58 -0.65979 -0.00378 -0.06607 -0.02122 -0.08836 -0.74815 D59 2.06766 -0.00001 -0.00261 0.03124 0.03020 2.09786 D60 -0.00132 0.00005 0.00465 -0.00078 0.00382 0.00249 D61 -1.73545 0.00506 0.01207 0.04490 0.05406 -1.68140 D62 2.47874 0.00512 0.01933 0.01288 0.02768 2.50642 D63 0.89024 -0.01141 -0.08176 -0.04007 -0.12172 0.76851 D64 -0.02060 -0.00012 -0.00631 -0.00282 -0.00629 -0.02688 D65 -2.08262 0.00015 0.00667 0.00677 0.01479 -2.06783 D66 2.13032 0.00036 0.00875 0.00704 0.01698 2.14730 D67 2.04476 -0.00037 -0.01483 -0.01097 -0.02436 2.02040 D68 -0.01726 -0.00010 -0.00184 -0.00138 -0.00328 -0.02055 D69 -2.08751 0.00011 0.00024 -0.00112 -0.00110 -2.08861 D70 -2.16999 -0.00039 -0.01548 -0.01088 -0.02457 -2.19456 D71 2.05118 -0.00012 -0.00250 -0.00129 -0.00350 2.04768 D72 -0.01907 0.00009 -0.00042 -0.00102 -0.00131 -0.02038 D73 -1.97895 0.00291 0.02696 0.00926 0.03797 -1.94098 D74 -1.93215 0.00300 0.03238 -0.02110 0.01097 -1.92118 D75 0.06137 0.00256 0.02856 0.01243 0.04262 0.10400 D76 2.89853 -0.01558 -0.11860 -0.10950 -0.23649 2.66204 D77 1.14802 0.00309 0.01853 0.01605 0.03726 1.18527 D78 1.19482 0.00319 0.02395 -0.01431 0.01025 1.20507 D79 -3.09484 0.00274 0.02013 0.01922 0.04191 -3.05293 D80 -0.25769 -0.01539 -0.12703 -0.10271 -0.23720 -0.49489 D81 -0.08683 -0.00396 -0.04535 -0.02423 -0.07096 -0.15779 D82 3.06602 -0.00403 -0.03884 -0.02921 -0.07008 2.99594 D83 -0.01434 0.00055 -0.00370 0.00715 0.00090 -0.01343 D84 1.85718 0.00440 0.09688 0.04693 0.13824 1.99542 D85 -1.52381 -0.00879 -0.01300 -0.06511 -0.07416 -1.59797 D86 0.65280 -0.00141 -0.04061 -0.00835 -0.04947 0.60333 D87 2.52432 0.00244 0.05997 0.03143 0.08787 2.61218 D88 -0.85667 -0.01075 -0.04990 -0.08061 -0.12453 -0.98120 D89 -1.88730 -0.00401 -0.10329 -0.03669 -0.13688 -2.02418 D90 -0.01579 -0.00016 -0.00271 0.00309 0.00046 -0.01533 D91 2.88641 -0.01335 -0.11259 -0.10895 -0.21194 2.67447 D92 1.51489 0.01069 0.01173 0.07142 0.07458 1.58946 D93 -2.89678 0.01454 0.11231 0.11120 0.21191 -2.68487 D94 0.00541 0.00135 0.00243 -0.00084 -0.00049 0.00493 D95 1.86758 0.00192 0.01600 0.01263 0.02791 1.89549 D96 -1.30234 0.00101 0.01396 0.01939 0.03247 -1.26988 D97 -0.03500 -0.00231 -0.02404 -0.01790 -0.04359 -0.07859 D98 3.07826 -0.00322 -0.02607 -0.01114 -0.03903 3.03923 D99 -2.90203 0.01233 0.11076 0.10384 0.21853 -2.68350 D100 0.21123 0.01142 0.10873 0.11060 0.22309 0.43432 D101 1.05995 0.01190 0.06667 0.09135 0.15116 1.21111 D102 -2.39189 -0.00472 -0.08244 -0.04451 -0.12899 -2.52088 D103 0.07707 0.00374 0.04356 0.02615 0.07087 0.14793 D104 -3.04203 0.00450 0.04520 0.02092 0.06740 -2.97464 Item Value Threshold Converged? Maximum Force 0.024585 0.000450 NO RMS Force 0.005124 0.000300 NO Maximum Displacement 0.304570 0.001800 NO RMS Displacement 0.055048 0.001200 NO Predicted change in Energy=-5.385459D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.807838 -0.297379 -0.018976 2 6 0 2.920477 0.314564 -1.439741 3 6 0 2.881123 -2.249289 -1.458583 4 6 0 2.782230 -1.676348 -0.042958 5 1 0 2.807072 -3.353811 -1.520202 6 1 0 2.886476 -2.289299 0.864078 7 1 0 2.913295 0.317305 0.882060 8 1 0 2.905876 1.424979 -1.438679 9 6 0 4.281643 -0.221705 -1.839668 10 1 0 5.012116 0.121616 -1.058428 11 1 0 4.616725 0.213207 -2.815183 12 6 0 4.254134 -1.745090 -1.873421 13 1 0 4.989158 -2.138720 -1.121373 14 1 0 4.552380 -2.156101 -2.869581 15 6 0 1.189712 -2.064825 -3.367107 16 6 0 1.364940 -1.663049 -1.960876 17 6 0 1.372665 -0.148780 -1.968495 18 6 0 1.222103 0.225622 -3.389560 19 8 0 1.233884 -0.925279 -4.187904 20 1 0 1.007298 -2.140116 -0.984442 21 1 0 1.032924 0.384129 -1.017529 22 8 0 1.074609 1.286587 -3.978085 23 8 0 1.035570 -3.130213 -3.941048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551043 0.000000 3 C 2.426477 2.564225 0.000000 4 C 1.379415 2.435949 1.530371 0.000000 5 H 3.405210 3.671010 1.108715 2.235341 0.000000 6 H 2.180301 3.476901 2.323011 1.099677 2.612333 7 H 1.095821 2.321813 3.473766 2.201701 4.388535 8 H 2.234207 1.110511 3.674405 3.403168 4.780506 9 C 2.343660 1.516673 2.493547 2.755429 3.476565 10 H 2.472824 2.134849 3.212856 3.039119 4.141745 11 H 3.369204 2.186177 3.304022 3.823744 4.204217 12 C 2.761631 2.491766 1.520350 2.349856 2.192427 13 H 3.060061 3.224810 2.137697 2.499460 2.529231 14 H 3.824163 3.288120 2.189224 3.369480 2.510266 15 C 4.117302 3.517355 2.556827 3.706346 2.772796 16 C 2.778126 2.569481 1.701407 2.384806 2.265527 17 C 2.425371 1.699997 2.635829 2.833378 3.539875 18 C 3.761505 2.587311 3.550522 4.153460 4.338083 19 O 4.500172 3.454593 3.451897 4.487990 3.935647 20 H 2.751318 3.145316 1.935962 2.062003 2.235907 21 H 2.147529 1.935448 3.247346 2.873225 4.168030 22 O 4.602996 3.285612 4.702531 5.213461 5.529549 23 O 5.152526 4.655738 3.216322 4.512167 3.008107 6 7 8 9 10 6 H 0.000000 7 H 2.606804 0.000000 8 H 4.370231 2.571541 0.000000 9 C 3.678543 3.093656 2.182909 0.000000 10 H 3.745249 2.865107 2.505912 1.123298 0.000000 11 H 4.774228 4.072114 2.508018 1.119401 1.803028 12 C 3.108143 3.693779 3.472195 1.524008 2.173326 13 H 2.895853 3.788801 4.140132 2.165981 2.261329 14 H 4.090622 4.783215 4.193159 2.208145 2.946120 15 C 4.564244 5.167272 4.340827 3.910268 4.972052 16 C 3.269193 3.794929 3.490428 3.255659 4.159488 17 C 3.859652 3.273597 2.260123 2.912741 3.761242 18 C 5.214249 4.595135 2.842443 3.458764 4.450752 19 O 5.487634 5.483518 3.984659 3.911273 5.016438 20 H 2.640187 3.627061 4.064583 3.890122 4.599943 21 H 3.758100 2.673705 2.183732 3.405454 3.988052 22 O 6.286204 5.285951 3.133891 4.139183 5.038404 23 O 5.217491 6.218810 5.523555 4.838615 5.890399 11 12 13 14 15 11 H 0.000000 12 C 2.203024 0.000000 13 H 2.922201 1.122845 0.000000 14 H 2.370805 1.118130 1.802029 0.000000 15 C 4.151923 3.424034 4.414134 3.400501 0.000000 16 C 3.850231 2.891681 3.750465 3.350913 1.472961 17 C 3.372215 3.295468 4.213846 3.866766 2.379247 18 C 3.442894 3.921173 4.992543 4.127194 2.290786 19 O 3.824150 3.892407 4.997813 3.776945 1.405070 20 H 4.681635 3.389436 3.984214 4.015173 2.390824 21 H 4.013029 3.955037 4.693329 4.719050 3.397422 22 O 3.879571 4.871350 5.934410 5.017546 3.408592 23 O 5.026996 4.068512 4.956257 3.803273 1.219926 16 17 18 19 20 16 C 0.000000 17 C 1.514308 0.000000 18 C 2.372471 1.477251 0.000000 19 O 2.349709 2.355417 1.400738 0.000000 20 H 1.144082 2.251061 3.380452 3.433561 0.000000 21 H 2.278393 1.141820 2.384836 3.436017 2.524592 22 O 3.585216 2.487482 1.222196 2.227497 4.550684 23 O 2.486390 3.590757 3.405960 2.227554 3.118110 21 22 23 21 H 0.000000 22 O 3.095328 0.000000 23 O 4.571385 4.417127 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094936 -0.707404 -0.931218 2 6 0 1.026759 -1.293403 0.028645 3 6 0 1.067471 1.270499 0.027952 4 6 0 2.103197 0.671979 -0.926553 5 1 0 1.007727 2.377535 0.015665 6 1 0 2.900537 1.263864 -1.399004 7 1 0 2.850098 -1.342437 -1.407965 8 1 0 0.984049 -2.402907 0.008399 9 6 0 1.566865 -0.783316 1.350913 10 1 0 2.621074 -1.160300 1.442160 11 1 0 0.991711 -1.206829 2.212825 12 6 0 1.570756 0.740652 1.361156 13 1 0 2.627718 1.100714 1.479348 14 1 0 0.982988 1.163960 2.212950 15 6 0 -1.482407 1.166472 -0.129107 16 6 0 -0.279934 0.732389 -0.860712 17 6 0 -0.328295 -0.781147 -0.860969 18 6 0 -1.551408 -1.123162 -0.106455 19 8 0 -2.136839 0.042838 0.403232 20 1 0 0.283362 1.198579 -1.740649 21 1 0 0.194547 -1.324353 -1.718474 22 8 0 -2.138575 -2.168130 0.132374 23 8 0 -1.996018 2.246645 0.110997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2642211 0.8393866 0.6467263 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4329711572 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.437230991994E-01 A.U. after 13 cycles Convg = 0.6152D-08 -V/T = 0.9991 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 0.010386228 -0.034642457 -0.009272934 2 6 -0.031823731 -0.013130558 0.042147474 3 6 -0.029290077 0.019938533 0.031210491 4 6 0.020110437 0.039095657 0.009725986 5 1 -0.000094076 -0.001678929 -0.001739699 6 1 -0.006838686 -0.000842869 -0.007248564 7 1 -0.005783418 -0.000767961 -0.004820923 8 1 0.000330546 0.001644615 -0.002585427 9 6 -0.007387957 -0.003828031 -0.027268062 10 1 0.001004431 0.001438174 -0.001194089 11 1 -0.001052940 -0.002363679 -0.001012839 12 6 -0.007848488 0.003477208 -0.021527711 13 1 0.001037179 -0.002194614 -0.001101583 14 1 -0.001234145 0.002684038 -0.001422194 15 6 -0.012885264 -0.004480559 -0.005295906 16 6 0.073531021 -0.020452799 0.037152457 17 6 0.089654154 0.011607429 0.036443339 18 6 -0.014239112 0.010781822 -0.003418022 19 8 -0.003889898 -0.001074079 -0.005946634 20 1 -0.040250648 0.003599635 -0.031646077 21 1 -0.038546729 -0.005215365 -0.030466761 22 8 0.003358882 -0.003222976 0.000506371 23 8 0.001752293 -0.000372235 -0.001218693 ------------------------------------------------------------------- Cartesian Forces: Max 0.089654154 RMS 0.021726326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033852939 RMS 0.005978055 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.57D-02 DEPred=-5.39D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 1.22D+00 DXNew= 1.4270D+00 3.6458D+00 Trust test= 1.03D+00 RLast= 1.22D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.00739 0.00891 0.00927 0.01183 Eigenvalues --- 0.01206 0.01497 0.01903 0.01973 0.02367 Eigenvalues --- 0.02639 0.02758 0.03329 0.03789 0.04079 Eigenvalues --- 0.04199 0.04419 0.04783 0.04851 0.06855 Eigenvalues --- 0.07085 0.07446 0.07500 0.07752 0.08251 Eigenvalues --- 0.08900 0.09110 0.09464 0.10752 0.10946 Eigenvalues --- 0.11199 0.11950 0.14018 0.14600 0.16439 Eigenvalues --- 0.18091 0.19207 0.23910 0.24988 0.25034 Eigenvalues --- 0.25555 0.26452 0.26932 0.29244 0.29524 Eigenvalues --- 0.30405 0.30799 0.30835 0.31138 0.31503 Eigenvalues --- 0.31528 0.31552 0.32136 0.33649 0.34578 Eigenvalues --- 0.34766 0.42822 0.44710 0.49964 0.96997 Eigenvalues --- 1.025421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.83888268D-02 EMin= 4.38132863D-03 Quartic linear search produced a step of 1.04343. Iteration 1 RMS(Cart)= 0.04787808 RMS(Int)= 0.04885878 Iteration 2 RMS(Cart)= 0.02475207 RMS(Int)= 0.01299579 Iteration 3 RMS(Cart)= 0.00324285 RMS(Int)= 0.01197416 Iteration 4 RMS(Cart)= 0.00019465 RMS(Int)= 0.01197309 Iteration 5 RMS(Cart)= 0.00000634 RMS(Int)= 0.01197308 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.01197308 Iteration 1 RMS(Cart)= 0.00027832 RMS(Int)= 0.00016433 Iteration 2 RMS(Cart)= 0.00011598 RMS(Int)= 0.00018313 Iteration 3 RMS(Cart)= 0.00005013 RMS(Int)= 0.00020153 Iteration 4 RMS(Cart)= 0.00002271 RMS(Int)= 0.00021148 Iteration 5 RMS(Cart)= 0.00001081 RMS(Int)= 0.00021647 Iteration 6 RMS(Cart)= 0.00000537 RMS(Int)= 0.00021895 Iteration 7 RMS(Cart)= 0.00000276 RMS(Int)= 0.00022020 Iteration 8 RMS(Cart)= 0.00000145 RMS(Int)= 0.00022084 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.00022116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93105 -0.00215 -0.01771 -0.01868 -0.05309 2.87796 R2 2.60672 -0.02905 0.07673 -0.17426 -0.09829 2.50842 R3 2.07080 -0.00495 0.00426 -0.01834 -0.01408 2.05672 R4 4.05824 0.00071 0.28541 0.02063 0.32611 4.38435 R5 2.09856 0.00164 -0.00656 0.00896 0.00240 2.10096 R6 2.86610 -0.00071 -0.00197 0.01769 0.01535 2.88144 R7 3.21253 -0.03385 0.00000 0.00000 0.00000 3.21253 R8 3.65747 -0.00773 0.12273 0.10153 0.22443 3.88190 R9 2.89198 0.00244 0.00465 -0.00528 0.00054 2.89252 R10 2.09517 0.00178 -0.00632 0.01024 0.00392 2.09909 R11 2.87305 -0.00202 -0.00377 0.01096 0.01066 2.88371 R12 3.21519 -0.03343 0.00000 0.00000 0.00000 3.21519 R13 3.65844 -0.00392 0.22031 0.09413 0.31375 3.97219 R14 2.07809 -0.00616 0.00573 -0.02265 -0.01692 2.06117 R15 4.50663 -0.01629 0.24810 -0.09091 0.15130 4.65793 R16 3.89662 0.01270 0.42104 0.07261 0.50091 4.39753 R17 2.12272 0.00026 -0.00538 0.00530 -0.00008 2.12264 R18 2.11536 -0.00035 -0.01026 0.00340 -0.00686 2.10850 R19 2.87996 -0.00895 0.00901 -0.01178 0.00183 2.88179 R20 2.12187 0.00071 -0.00594 0.00727 0.00132 2.12319 R21 2.11296 -0.00005 -0.01227 0.00536 -0.00690 2.10606 R22 2.78349 0.00973 -0.07457 0.05214 -0.02174 2.76176 R23 2.65520 0.00579 0.00771 0.00554 0.00361 2.65880 R24 2.30533 0.00068 0.01401 -0.00846 0.00555 2.31087 R25 2.86163 -0.00643 0.03632 -0.03187 0.01096 2.87258 R26 2.16200 -0.00118 -0.01178 -0.03267 -0.04624 2.11576 R27 2.79160 0.00792 -0.04377 0.03274 -0.00636 2.78524 R28 2.15773 -0.00360 -0.01928 -0.03648 -0.06981 2.08791 R29 2.64701 0.00741 0.00719 0.00963 0.00964 2.65665 R30 2.30962 -0.00345 0.01691 -0.01440 0.00251 2.31212 A1 1.96041 0.00403 -0.01900 0.04569 0.02163 1.98204 A2 2.12338 -0.00076 -0.02876 -0.01548 -0.04930 2.07408 A3 2.18564 -0.00279 0.07697 -0.03185 0.04023 2.22587 A4 1.86901 0.00264 -0.09449 0.01241 -0.07679 1.79222 A5 1.85861 -0.00124 -0.02315 -0.01339 -0.03197 1.82664 A6 1.97433 0.00195 0.01190 0.02215 0.02923 2.00356 A7 1.73880 -0.00082 -0.01714 0.04226 0.05796 1.79676 A8 1.68228 0.00172 0.10317 -0.04817 0.05623 1.73851 A9 1.94508 0.00101 0.02673 0.01335 0.02135 1.96643 A10 1.83471 0.00064 -0.04977 0.01213 -0.04171 1.79300 A11 1.52181 -0.00083 0.01053 0.01858 0.02322 1.54503 A12 2.26365 -0.00372 -0.04666 -0.03980 -0.10129 2.16236 A13 2.80989 -0.00077 -0.04305 -0.04260 -0.11682 2.69307 A14 2.00431 0.00230 0.04109 0.01072 0.04977 2.05408 A15 1.75850 -0.00249 -0.01781 0.03724 0.04455 1.80305 A16 1.95577 0.00004 0.02751 0.00253 0.01154 1.96730 A17 1.84142 0.00097 -0.10333 0.02696 -0.08498 1.75644 A18 1.57594 -0.00126 -0.01566 0.00618 -0.01144 1.56450 A19 2.22680 -0.00354 -0.01904 -0.03819 -0.07123 2.15557 A20 2.74460 0.00056 -0.01687 -0.01963 -0.08079 2.66381 A21 1.97050 0.00123 -0.02090 0.03299 0.00508 1.97558 A22 2.14256 0.00121 0.06197 -0.00304 0.06013 2.20269 A23 1.59024 0.00080 0.01356 0.00526 0.01877 1.60901 A24 1.82219 -0.00074 -0.06298 0.00370 -0.05720 1.76499 A25 2.15097 -0.00111 -0.01198 -0.02931 -0.04910 2.10187 A26 2.37862 -0.00047 -0.08807 -0.01202 -0.10420 2.27442 A27 1.91011 -0.00103 -0.03508 -0.01658 -0.04555 1.86456 A28 1.86728 0.00075 -0.00728 0.00196 -0.00663 1.86065 A29 1.94021 0.00060 0.01969 0.00237 0.02854 1.96875 A30 1.92099 -0.00128 -0.01472 0.00755 -0.01743 1.90356 A31 1.86783 -0.00020 -0.00223 -0.00097 -0.00458 1.86325 A32 1.90991 -0.00158 -0.00191 -0.02667 -0.02505 1.88486 A33 1.95462 0.00166 0.00610 0.01419 0.02228 1.97689 A34 1.91958 -0.00054 -0.00114 0.00359 -0.00403 1.91555 A35 1.86728 0.00054 -0.01206 0.00164 -0.00581 1.86147 A36 1.94129 0.00011 0.01475 0.00257 0.01583 1.95712 A37 1.90051 -0.00147 -0.01129 -0.02031 -0.03066 1.86985 A38 1.96314 0.00132 0.00843 0.01212 0.02303 1.98617 A39 1.86841 -0.00001 -0.00008 -0.00095 -0.00180 1.86660 A40 1.91001 -0.00244 0.01832 -0.00846 0.01259 1.92260 A41 2.34956 0.00215 -0.02516 0.01542 -0.01113 2.33843 A42 2.02353 0.00030 0.00683 -0.00680 -0.00138 2.02215 A43 1.86907 -0.00274 0.14404 -0.00326 0.14160 2.01068 A44 1.91930 0.00149 -0.05084 0.01386 -0.04846 1.87084 A45 2.56252 0.00063 0.09377 0.01466 0.10785 2.67036 A46 1.57739 -0.00373 -0.02729 -0.01367 -0.04518 1.53221 A47 1.84270 0.00259 -0.00209 0.00220 0.00104 1.84374 A48 2.29678 -0.00647 -0.00689 -0.04961 -0.11955 2.17723 A49 2.00740 -0.00322 -0.09308 0.00593 -0.10868 1.89872 A50 1.85004 0.00256 0.02655 0.00578 0.02911 1.87915 A51 1.89961 -0.00382 0.12311 -0.00266 0.12135 2.02096 A52 1.83150 0.00171 -0.00999 0.00915 -0.01286 1.81864 A53 2.04992 -0.00197 -0.06729 -0.02042 -0.10328 1.94664 A54 2.28176 -0.00556 -0.01468 -0.02765 -0.09983 2.18193 A55 1.91683 -0.00149 0.01054 -0.00580 0.01343 1.93026 A56 2.33995 0.00198 -0.00903 0.01131 -0.00212 2.33782 A57 2.02619 -0.00051 -0.00142 -0.00569 -0.01134 2.01486 A58 1.91045 -0.00065 -0.02660 0.00564 -0.02530 1.88515 A59 1.56402 -0.01211 -0.01911 -0.05916 -0.09677 1.46726 D1 3.10593 -0.00008 -0.06432 0.00789 -0.05198 3.05395 D2 -1.11078 0.00145 -0.03793 0.05724 0.02493 -1.08586 D3 1.19543 -0.00217 -0.06010 0.01206 -0.04267 1.15275 D4 -0.20437 0.00256 0.07738 -0.00480 0.06818 -0.13619 D5 1.86210 0.00408 0.10377 0.04454 0.14509 2.00719 D6 -2.11487 0.00047 0.08160 -0.00064 0.07749 -2.03739 D7 0.00713 -0.00324 0.00723 -0.01387 -0.00697 0.00016 D8 2.94562 0.00357 0.12078 -0.01373 0.11195 3.05757 D9 -0.70717 0.00529 0.06557 -0.03044 0.03214 -0.67503 D10 -1.15552 0.00232 0.06017 -0.03593 0.03552 -1.12000 D11 -2.95860 -0.00625 -0.11907 -0.00292 -0.12920 -3.08780 D12 -0.02011 0.00055 -0.00551 -0.00279 -0.01028 -0.03039 D13 2.61029 0.00227 -0.06073 -0.01949 -0.09009 2.52020 D14 2.16194 -0.00069 -0.06612 -0.02499 -0.08671 2.07523 D15 1.13433 -0.00479 -0.05330 0.03185 -0.03338 1.10095 D16 -2.21037 0.00201 0.06025 0.03198 0.08554 -2.12483 D17 0.42003 0.00373 0.00504 0.01528 0.00573 0.42576 D18 -0.02833 0.00077 -0.00036 0.00979 0.00912 -0.01921 D19 -1.05249 -0.00792 -0.11260 -0.04627 -0.15006 -1.20254 D20 2.85559 -0.00537 -0.11963 -0.00455 -0.12726 2.72833 D21 -0.98905 -0.00009 0.05983 -0.04519 0.00774 -0.98131 D22 -3.02264 -0.00061 0.05619 -0.04644 0.00183 -3.02081 D23 1.08455 -0.00225 0.04486 -0.07185 -0.03482 1.04973 D24 1.09903 0.00213 0.07546 0.00911 0.08769 1.18673 D25 -0.93456 0.00161 0.07182 0.00786 0.08178 -0.85278 D26 -3.11055 -0.00003 0.06049 -0.01755 0.04513 -3.06542 D27 -2.85141 -0.00011 -0.04829 -0.00111 -0.06981 -2.92122 D28 1.39818 -0.00063 -0.05194 -0.00236 -0.07572 1.32246 D29 -0.77781 -0.00227 -0.06327 -0.02777 -0.11237 -0.89018 D30 -2.24845 -0.00726 -0.22262 -0.15086 -0.34407 -2.59253 D31 2.00114 -0.00778 -0.22626 -0.15211 -0.34998 1.65115 D32 -0.17485 -0.00942 -0.23759 -0.17752 -0.38663 -0.56149 D33 -1.10369 0.00332 0.01370 0.02532 0.03672 -1.06698 D34 -3.06554 0.00183 -0.03502 0.01319 -0.02768 -3.09322 D35 -3.12958 0.00046 -0.02540 0.01570 -0.00239 -3.13197 D36 1.19176 -0.00103 -0.07413 0.00357 -0.06679 1.12497 D37 0.78399 0.00232 0.07071 0.02328 0.11773 0.90173 D38 -1.17785 0.00083 0.02199 0.01115 0.05333 -1.12452 D39 -3.08525 0.00286 0.05951 0.00037 0.05318 -3.03206 D40 0.26058 -0.00430 -0.06976 -0.00334 -0.07228 0.18830 D41 1.09297 0.00329 0.01812 -0.03220 -0.02196 1.07101 D42 -1.84439 -0.00387 -0.11115 -0.03590 -0.14743 -1.99181 D43 -1.05259 0.00127 -0.02611 0.06297 0.04105 -1.01154 D44 1.00899 -0.00046 -0.04736 0.04161 -0.00063 1.00837 D45 3.04386 -0.00011 -0.04653 0.04282 0.00225 3.04612 D46 3.09138 0.00003 -0.07686 0.02664 -0.05508 3.03630 D47 -1.13021 -0.00170 -0.09811 0.00529 -0.09676 -1.22697 D48 0.90466 -0.00135 -0.09728 0.00649 -0.09388 0.81078 D49 0.77844 0.00270 0.10504 0.02302 0.14354 0.92198 D50 2.84003 0.00096 0.08378 0.00166 0.10187 2.94189 D51 -1.40829 0.00132 0.08462 0.00286 0.10475 -1.30354 D52 0.14606 0.00964 0.24175 0.17847 0.40251 0.54857 D53 2.20765 0.00790 0.22050 0.15711 0.36084 2.56848 D54 -2.04067 0.00826 0.22134 0.15832 0.36372 -1.67695 D55 -1.10788 0.00058 0.09555 -0.01767 0.06367 -1.04421 D56 -3.10185 -0.00174 0.04380 -0.02545 0.01169 -3.09015 D57 1.24581 -0.00214 -0.04045 -0.02081 -0.08123 1.16458 D58 -0.74815 -0.00445 -0.09220 -0.02859 -0.13320 -0.88136 D59 2.09786 -0.00087 0.03151 -0.00640 0.02393 2.12179 D60 0.00249 -0.00009 0.00398 0.00025 0.00346 0.00596 D61 -1.68140 0.00234 0.05640 -0.02061 0.03097 -1.65043 D62 2.50642 0.00312 0.02888 -0.01395 0.01050 2.51693 D63 0.76851 -0.00446 -0.12701 0.02806 -0.10348 0.66503 D64 -0.02688 0.00029 -0.00656 0.00275 0.00337 -0.02352 D65 -2.06783 0.00081 0.01543 0.01055 0.02972 -2.03811 D66 2.14730 0.00098 0.01771 0.01762 0.03840 2.18570 D67 2.02040 -0.00048 -0.02542 -0.00626 -0.02838 1.99201 D68 -0.02055 0.00003 -0.00343 0.00153 -0.00203 -0.02258 D69 -2.08861 0.00021 -0.00114 0.00860 0.00665 -2.08196 D70 -2.19456 -0.00073 -0.02564 -0.01603 -0.03694 -2.23150 D71 2.04768 -0.00021 -0.00365 -0.00824 -0.01058 2.03709 D72 -0.02038 -0.00004 -0.00137 -0.00117 -0.00191 -0.02229 D73 -1.94098 -0.00040 0.03962 -0.02623 0.01452 -1.92646 D74 -1.92118 0.00373 0.01144 -0.00146 0.00580 -1.91538 D75 0.10400 0.00128 0.04448 -0.01078 0.03072 0.13472 D76 2.66204 -0.01279 -0.24676 -0.08456 -0.31152 2.35051 D77 1.18527 0.00043 0.03887 -0.01129 0.02662 1.21189 D78 1.20507 0.00457 0.01070 0.01347 0.01790 1.22297 D79 -3.05293 0.00211 0.04373 0.00415 0.04281 -3.01012 D80 -0.49489 -0.01196 -0.24751 -0.06962 -0.29943 -0.79432 D81 -0.15779 -0.00152 -0.07404 0.01651 -0.05238 -0.21017 D82 2.99594 -0.00220 -0.07312 0.00446 -0.06193 2.93401 D83 -0.01343 0.00098 0.00094 0.00195 -0.00057 -0.01400 D84 1.99542 -0.00146 0.14424 0.00548 0.14571 2.14113 D85 -1.59797 -0.01305 -0.07738 -0.06891 -0.14593 -1.74390 D86 0.60333 0.00197 -0.05162 0.00809 -0.04322 0.56011 D87 2.61218 -0.00047 0.09168 0.01161 0.10306 2.71524 D88 -0.98120 -0.01206 -0.12994 -0.06278 -0.18858 -1.16979 D89 -2.02418 0.00209 -0.14282 -0.00205 -0.14237 -2.16655 D90 -0.01533 -0.00035 0.00048 0.00147 0.00391 -0.01142 D91 2.67447 -0.01194 -0.22114 -0.07292 -0.28773 2.38673 D92 1.58946 0.01515 0.07781 0.07889 0.15201 1.74147 D93 -2.68487 0.01270 0.22111 0.08242 0.29829 -2.38659 D94 0.00493 0.00111 -0.00051 0.00803 0.00664 0.01157 D95 1.89549 0.00141 0.02912 0.01836 0.04885 1.94434 D96 -1.26988 -0.00021 0.03388 0.00839 0.04716 -1.22271 D97 -0.07859 -0.00068 -0.04548 0.00848 -0.03713 -0.11572 D98 3.03923 -0.00231 -0.04073 -0.00149 -0.03882 3.00041 D99 -2.68350 0.01129 0.22802 0.09183 0.30302 -2.38048 D100 0.43432 0.00967 0.23278 0.08186 0.30133 0.73565 D101 1.21111 0.00711 0.15772 0.03144 0.16505 1.37616 D102 -2.52088 -0.00539 -0.13460 -0.05370 -0.17377 -2.69465 D103 0.14793 0.00146 0.07395 -0.01505 0.05531 0.20324 D104 -2.97464 0.00272 0.07032 -0.00733 0.05659 -2.91805 Item Value Threshold Converged? Maximum Force 0.027402 0.000450 NO RMS Force 0.004067 0.000300 NO Maximum Displacement 0.294268 0.001800 NO RMS Displacement 0.060349 0.001200 NO Predicted change in Energy=-4.420293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865763 -0.311614 0.037798 2 6 0 2.973803 0.307785 -1.349304 3 6 0 2.927409 -2.230589 -1.383100 4 6 0 2.840992 -1.638729 0.025852 5 1 0 2.805818 -3.329547 -1.489674 6 1 0 2.841905 -2.291016 0.900040 7 1 0 2.864599 0.343782 0.906705 8 1 0 2.908131 1.417417 -1.370852 9 6 0 4.316678 -0.211271 -1.851563 10 1 0 5.084646 0.097845 -1.092370 11 1 0 4.621547 0.246588 -2.822315 12 6 0 4.278911 -1.735301 -1.889843 13 1 0 5.050744 -2.103950 -1.161333 14 1 0 4.538368 -2.166766 -2.884117 15 6 0 1.161222 -2.067815 -3.383708 16 6 0 1.437149 -1.688489 -1.999569 17 6 0 1.473274 -0.168839 -1.990580 18 6 0 1.227268 0.206982 -3.394350 19 8 0 1.206945 -0.933948 -4.215479 20 1 0 0.851578 -2.040523 -1.112599 21 1 0 0.933448 0.244515 -1.119675 22 8 0 1.021816 1.269354 -3.965458 23 8 0 0.912234 -3.127866 -3.940202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522950 0.000000 3 C 2.388559 2.539022 0.000000 4 C 1.327400 2.386966 1.530657 0.000000 5 H 3.382999 3.643914 1.110789 2.270885 0.000000 6 H 2.159181 3.439580 2.285540 1.090726 2.605874 7 H 1.088368 2.258937 3.445945 2.169519 4.386278 8 H 2.230614 1.111783 3.648077 3.360851 4.749553 9 C 2.384304 1.524794 2.495429 2.782080 3.483864 10 H 2.523564 2.136761 3.187443 3.049605 4.134964 11 H 3.402148 2.211010 3.328340 3.851863 4.226293 12 C 2.782026 2.483886 1.525993 2.397253 2.207206 13 H 3.069939 3.188335 2.138637 2.551243 2.578680 14 H 3.844058 3.305588 2.202797 3.409959 2.509634 15 C 4.206709 3.614930 2.673639 3.825028 2.807851 16 C 2.843868 2.601780 1.701406 2.464870 2.196889 17 C 2.464493 1.699997 2.595063 2.845562 3.466505 18 C 3.838391 2.691238 3.588503 4.208151 4.315860 19 O 4.607530 3.588683 3.558601 4.599534 3.965514 20 H 2.893005 3.174022 2.101992 2.327075 2.371249 21 H 2.320100 2.054211 3.189265 2.915059 4.051739 22 O 4.682484 3.402812 4.748627 5.262785 5.519245 23 O 5.250907 4.771427 3.377101 4.654806 3.103453 6 7 8 9 10 6 H 0.000000 7 H 2.634904 0.000000 8 H 4.349001 2.518303 0.000000 9 C 3.751215 3.166174 2.206290 0.000000 10 H 3.834871 2.997564 2.560477 1.123255 0.000000 11 H 4.843809 4.123336 2.532465 1.115769 1.797024 12 C 3.187044 3.760790 3.476783 1.524978 2.155364 13 H 3.027082 3.879098 4.127313 2.144179 2.203135 14 H 4.148888 4.845068 4.218294 2.222447 2.938917 15 C 4.607061 5.208160 4.387495 3.968769 5.033246 16 C 3.277821 3.822848 3.493669 3.239717 4.161518 17 C 3.838289 3.254662 2.226900 2.847116 3.730939 18 C 5.223871 4.604198 2.895686 3.478445 4.493371 19 O 5.539247 5.533279 4.063846 3.972505 5.084778 20 H 2.841631 3.716820 4.031557 3.987374 4.742561 21 H 3.761698 2.800967 2.310446 3.491368 4.153878 22 O 6.297780 5.290605 3.211244 4.185322 5.112109 23 O 5.277489 6.273482 5.589701 4.945622 5.993695 11 12 13 14 15 11 H 0.000000 12 C 2.216933 0.000000 13 H 2.910000 1.123546 0.000000 14 H 2.415578 1.114478 1.798460 0.000000 15 C 4.200651 3.473065 4.479803 3.415333 0.000000 16 C 3.815996 2.844265 3.732737 3.260174 1.461459 17 C 3.282679 3.214895 4.150975 3.766287 2.375772 18 C 3.442372 3.917720 4.994571 4.105898 2.275780 19 O 3.872219 3.935445 5.046930 3.793513 1.406978 20 H 4.729342 3.527588 4.199928 4.092265 2.292282 21 H 4.062150 3.962948 4.740164 4.682198 3.244163 22 O 3.912913 4.893342 5.956052 5.034119 3.390363 23 O 5.137666 4.180637 5.088987 3.897163 1.222861 16 17 18 19 20 16 C 0.000000 17 C 1.520105 0.000000 18 C 2.362683 1.473883 0.000000 19 O 2.352144 2.367804 1.405839 0.000000 20 H 1.119615 2.158832 3.224718 3.313405 0.000000 21 H 2.182758 1.104875 2.293880 3.323789 2.286515 22 O 3.575759 2.484423 1.223524 2.225156 4.372993 23 O 2.472528 3.587705 3.393878 2.230674 3.030071 21 22 23 21 H 0.000000 22 O 3.025985 0.000000 23 O 4.396450 4.398657 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.172355 -0.623245 -0.954971 2 6 0 1.154418 -1.260658 -0.018550 3 6 0 1.109079 1.277575 0.025611 4 6 0 2.152798 0.703874 -0.935860 5 1 0 0.954243 2.377516 0.022944 6 1 0 2.838479 1.366012 -1.466047 7 1 0 2.847446 -1.268440 -1.514007 8 1 0 1.092174 -2.368868 -0.082249 9 6 0 1.603378 -0.775317 1.355450 10 1 0 2.674744 -1.091510 1.473343 11 1 0 1.034131 -1.250523 2.189163 12 6 0 1.555919 0.748627 1.385465 13 1 0 2.608423 1.109576 1.541367 14 1 0 0.943448 1.163166 2.219190 15 6 0 -1.557105 1.128392 -0.106863 16 6 0 -0.305520 0.759380 -0.765064 17 6 0 -0.281938 -0.760488 -0.777959 18 6 0 -1.533141 -1.147256 -0.101770 19 8 0 -2.182434 -0.015669 0.421982 20 1 0 0.022508 1.133636 -1.767993 21 1 0 0.059103 -1.152537 -1.753017 22 8 0 -2.111610 -2.211646 0.069860 23 8 0 -2.142975 2.186899 0.071205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797207 0.8077772 0.6299810 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7695754652 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.905050101072E-01 A.U. after 13 cycles Convg = 0.6981D-08 -V/T = 0.9981 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 0.001402479 0.027010475 -0.008151568 2 6 -0.037294328 -0.004923665 0.001092673 3 6 -0.041338651 0.009527376 0.003990092 4 6 0.004396801 -0.030526730 -0.010780613 5 1 0.005596217 -0.001745610 0.005902599 6 1 -0.002806606 -0.002460341 0.000034888 7 1 -0.001598243 0.001266264 0.003332483 8 1 0.003609079 0.000879584 0.000951251 9 6 -0.012690193 -0.002952292 -0.013165430 10 1 0.001347411 0.003258900 -0.001042422 11 1 -0.003524414 -0.002348191 -0.002146934 12 6 -0.011448803 0.002592294 -0.008611058 13 1 0.000854891 -0.004420927 -0.001263844 14 1 -0.002679820 0.003102564 -0.002824817 15 6 -0.002391738 -0.015628596 -0.020141156 16 6 0.071280853 -0.002642493 0.055196051 17 6 0.077590402 0.002809873 0.033959969 18 6 -0.003095589 0.017615054 -0.013732077 19 8 -0.007302115 -0.000359515 0.003125625 20 1 -0.018538669 -0.008374811 -0.016828131 21 1 -0.026826196 0.009039774 -0.011127084 22 8 0.003272239 -0.004955689 0.001915555 23 8 0.002184997 0.004236700 0.000313949 ------------------------------------------------------------------- Cartesian Forces: Max 0.077590402 RMS 0.018679365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041162106 RMS 0.006811345 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.68D-02 DEPred=-4.42D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 1.63D+00 DXNew= 2.4000D+00 4.8958D+00 Trust test= 1.06D+00 RLast= 1.63D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.00803 0.00897 0.00932 0.01200 Eigenvalues --- 0.01233 0.01473 0.01786 0.01987 0.02530 Eigenvalues --- 0.02663 0.03008 0.03304 0.03603 0.04018 Eigenvalues --- 0.04303 0.04487 0.04827 0.05160 0.06446 Eigenvalues --- 0.06835 0.07206 0.07427 0.07803 0.07998 Eigenvalues --- 0.08548 0.08752 0.09668 0.10435 0.10908 Eigenvalues --- 0.11482 0.12354 0.13367 0.14910 0.16434 Eigenvalues --- 0.18246 0.21178 0.24205 0.24996 0.25044 Eigenvalues --- 0.26113 0.26407 0.26808 0.29251 0.30145 Eigenvalues --- 0.30785 0.30816 0.30916 0.31492 0.31513 Eigenvalues --- 0.31551 0.31634 0.31970 0.34572 0.34745 Eigenvalues --- 0.37446 0.42736 0.48295 0.51842 0.96981 Eigenvalues --- 1.025331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.85559640D-02 EMin= 4.80867239D-03 Quartic linear search produced a step of 0.44458. Iteration 1 RMS(Cart)= 0.04613525 RMS(Int)= 0.02286683 Iteration 2 RMS(Cart)= 0.01832034 RMS(Int)= 0.01005815 Iteration 3 RMS(Cart)= 0.00074101 RMS(Int)= 0.01003464 Iteration 4 RMS(Cart)= 0.00001444 RMS(Int)= 0.01003463 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.01003463 Iteration 1 RMS(Cart)= 0.00064435 RMS(Int)= 0.00034697 Iteration 2 RMS(Cart)= 0.00025804 RMS(Int)= 0.00038640 Iteration 3 RMS(Cart)= 0.00010336 RMS(Int)= 0.00042084 Iteration 4 RMS(Cart)= 0.00004141 RMS(Int)= 0.00043686 Iteration 5 RMS(Cart)= 0.00001659 RMS(Int)= 0.00044360 Iteration 6 RMS(Cart)= 0.00000665 RMS(Int)= 0.00044634 Iteration 7 RMS(Cart)= 0.00000267 RMS(Int)= 0.00044745 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00044790 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00044808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87796 0.00256 -0.02360 -0.00106 -0.03915 2.83881 R2 2.50842 0.02989 -0.04370 0.11044 0.06064 2.56906 R3 2.05672 0.00342 -0.00626 0.01206 0.00580 2.06252 R4 4.38435 -0.00140 0.14498 0.06587 0.22676 4.61111 R5 2.10096 0.00065 0.00107 0.00198 0.00305 2.10401 R6 2.88144 -0.00733 0.00682 -0.01651 -0.00699 2.87445 R7 3.21253 -0.04116 0.00000 0.00000 0.00000 3.21253 R8 3.88190 -0.00835 0.09978 0.06145 0.16096 4.04285 R9 2.89252 -0.00122 0.00024 -0.02139 -0.02987 2.86265 R10 2.09909 0.00055 0.00174 0.00198 0.00373 2.10281 R11 2.88371 -0.00674 0.00474 -0.01576 -0.00701 2.87670 R12 3.21519 -0.03806 0.00000 0.00000 -0.00001 3.21519 R13 3.97219 -0.00920 0.13949 0.03608 0.17409 4.14628 R14 2.06117 0.00150 -0.00752 0.00689 -0.00063 2.06054 R15 4.65793 -0.02255 0.06726 -0.03851 0.02995 4.68788 R16 4.39753 0.00442 0.22270 0.06870 0.30170 4.69924 R17 2.12264 0.00111 -0.00004 0.00512 0.00509 2.12773 R18 2.10850 -0.00006 -0.00305 0.00134 -0.00171 2.10679 R19 2.88179 0.00003 0.00082 0.01393 0.02452 2.90631 R20 2.12319 0.00122 0.00059 0.00532 0.00591 2.12911 R21 2.10606 0.00070 -0.00307 0.00383 0.00077 2.10682 R22 2.76176 0.01933 -0.00966 0.05756 0.04855 2.81030 R23 2.65880 0.00315 0.00160 -0.00355 -0.00718 2.65162 R24 2.31087 -0.00426 0.00247 -0.00834 -0.00588 2.30499 R25 2.87258 0.01096 0.00487 0.01531 0.02240 2.89499 R26 2.11576 0.01299 -0.02056 0.00563 -0.01729 2.09848 R27 2.78524 0.01238 -0.00283 0.03021 0.02969 2.81493 R28 2.08791 0.01487 -0.03104 0.02264 -0.01469 2.07323 R29 2.65665 0.00389 0.00429 -0.00394 -0.00399 2.65266 R30 2.31212 -0.00575 0.00112 -0.00901 -0.00790 2.30423 A1 1.98204 -0.00212 0.00962 0.00683 0.01161 1.99365 A2 2.07408 0.00318 -0.02192 0.00421 -0.01862 2.05546 A3 2.22587 -0.00102 0.01788 -0.01069 0.00816 2.23403 A4 1.79222 0.00169 -0.03414 -0.00705 -0.03690 1.75532 A5 1.82664 0.00028 -0.01421 0.00311 -0.01061 1.81603 A6 2.00356 -0.00083 0.01300 0.01057 0.01688 2.02044 A7 1.79676 0.00134 0.02577 0.03303 0.08523 1.88198 A8 1.73851 0.00300 0.02500 -0.01166 0.01753 1.75604 A9 1.96643 0.00337 0.00949 0.01636 0.00678 1.97321 A10 1.79300 0.00460 -0.01854 0.03017 0.00572 1.79872 A11 1.54503 -0.00037 0.01032 0.01791 0.01939 1.56441 A12 2.16236 -0.01192 -0.04503 -0.08134 -0.13598 2.02638 A13 2.69307 -0.00527 -0.05194 -0.07133 -0.14630 2.54677 A14 2.05408 -0.00226 0.02213 -0.01472 0.00083 2.05491 A15 1.80305 0.00005 0.01981 0.03033 0.07515 1.87820 A16 1.96730 0.00268 0.00513 0.01195 0.00097 1.96827 A17 1.75644 0.00816 -0.03778 0.05325 0.00739 1.76383 A18 1.56450 0.00107 -0.00509 0.01239 0.00080 1.56530 A19 2.15557 -0.01394 -0.03167 -0.08017 -0.12123 2.03434 A20 2.66381 -0.00683 -0.03592 -0.06003 -0.12585 2.53796 A21 1.97558 -0.00173 0.00226 0.01322 0.00694 1.98252 A22 2.20269 0.00145 0.02673 0.00233 0.03086 2.23355 A23 1.60901 -0.00373 0.00835 -0.00959 -0.00073 1.60828 A24 1.76499 -0.00246 -0.02543 0.00347 -0.01843 1.74656 A25 2.10187 0.00064 -0.02183 -0.01499 -0.03497 2.06690 A26 2.27442 0.00507 -0.04632 0.00268 -0.04694 2.22748 A27 1.86456 0.00159 -0.02025 -0.00625 -0.02436 1.84020 A28 1.86065 -0.00092 -0.00295 -0.00525 -0.00661 1.85404 A29 1.96875 -0.00248 0.01269 -0.01867 -0.00062 1.96813 A30 1.90356 0.00433 -0.00775 0.02922 0.00916 1.91272 A31 1.86325 0.00112 -0.00204 0.00250 -0.00156 1.86168 A32 1.88486 -0.00140 -0.01114 -0.00320 -0.00918 1.87568 A33 1.97689 -0.00078 0.00990 -0.00509 0.00696 1.98386 A34 1.91555 0.00483 -0.00179 0.02662 0.01382 1.92937 A35 1.86147 -0.00121 -0.00258 -0.00354 -0.00221 1.85926 A36 1.95712 -0.00234 0.00704 -0.01708 -0.00759 1.94953 A37 1.86985 -0.00034 -0.01363 0.00557 -0.00423 1.86562 A38 1.98617 -0.00201 0.01024 -0.01196 0.00116 1.98733 A39 1.86660 0.00104 -0.00080 0.00098 -0.00170 1.86490 A40 1.92260 -0.00333 0.00560 -0.00056 0.00657 1.92917 A41 2.33843 0.00351 -0.00495 0.00809 0.00214 2.34057 A42 2.02215 -0.00018 -0.00061 -0.00748 -0.00886 2.01329 A43 2.01068 -0.00615 0.06295 -0.01240 0.05478 2.06546 A44 1.87084 0.00638 -0.02154 0.02742 -0.00494 1.86591 A45 2.67036 -0.00330 0.04795 -0.01048 0.03815 2.70851 A46 1.53221 0.00268 -0.02008 0.01485 -0.00739 1.52482 A47 1.84374 -0.00199 0.00046 -0.01603 -0.01496 1.82878 A48 2.17723 -0.00745 -0.05315 -0.04329 -0.12652 2.05071 A49 1.89872 0.00304 -0.04832 0.03955 -0.00947 1.88925 A50 1.87915 0.00439 0.01294 0.01803 0.02438 1.90353 A51 2.02096 -0.00744 0.05395 -0.02085 0.03727 2.05823 A52 1.81864 0.00100 -0.00572 0.01224 0.00154 1.82018 A53 1.94664 0.00025 -0.04592 0.00943 -0.03875 1.90789 A54 2.18193 -0.00682 -0.04438 -0.04001 -0.11282 2.06911 A55 1.93026 -0.00239 0.00597 -0.00728 0.00276 1.93302 A56 2.33782 0.00176 -0.00094 0.00590 0.00274 2.34056 A57 2.01486 0.00060 -0.00504 0.00107 -0.00580 2.00906 A58 1.88515 0.00694 -0.01125 0.02193 0.00979 1.89494 A59 1.46726 -0.01476 -0.04302 -0.04630 -0.09771 1.36955 D1 3.05395 0.00260 -0.02311 0.01068 -0.01141 3.04254 D2 -1.08586 0.00724 0.01108 0.06007 0.07463 -1.01123 D3 1.15275 -0.00406 -0.01897 -0.02127 -0.03399 1.11876 D4 -0.13619 0.00339 0.03031 0.01765 0.04688 -0.08931 D5 2.00719 0.00804 0.06450 0.06703 0.13292 2.14011 D6 -2.03739 -0.00327 0.03445 -0.01431 0.02430 -2.01309 D7 0.00016 -0.00314 -0.00310 0.00019 -0.00138 -0.00122 D8 3.05757 0.00174 0.04977 0.00724 0.06007 3.11764 D9 -0.67503 0.00691 0.01429 0.00135 0.01471 -0.66032 D10 -1.12000 0.00256 0.01579 0.00335 0.02765 -1.09234 D11 -3.08780 -0.00415 -0.05744 -0.00807 -0.06596 3.12943 D12 -0.03039 0.00073 -0.00457 -0.00102 -0.00451 -0.03490 D13 2.52020 0.00590 -0.04005 -0.00691 -0.04987 2.47033 D14 2.07523 0.00154 -0.03855 -0.00490 -0.03692 2.03831 D15 1.10095 -0.00556 -0.01484 0.00212 -0.01945 1.08149 D16 -2.12483 -0.00068 0.03803 0.00917 0.04200 -2.08283 D17 0.42576 0.00449 0.00255 0.00328 -0.00336 0.42240 D18 -0.01921 0.00013 0.00405 0.00529 0.00958 -0.00963 D19 -1.20254 -0.00190 -0.06671 0.00407 -0.05257 -1.25511 D20 2.72833 -0.00186 -0.05658 0.01909 -0.03576 2.69257 D21 -0.98131 -0.00173 0.00344 -0.06015 -0.06555 -1.04686 D22 -3.02081 -0.00116 0.00081 -0.04971 -0.05923 -3.08004 D23 1.04973 -0.00167 -0.01548 -0.05197 -0.07526 0.97447 D24 1.18673 0.00004 0.03899 -0.01621 0.02278 1.20950 D25 -0.85278 0.00061 0.03636 -0.00577 0.02910 -0.82368 D26 -3.06542 0.00010 0.02007 -0.00803 0.01307 -3.05235 D27 -2.92122 -0.00070 -0.03103 -0.03046 -0.07872 -2.99994 D28 1.32246 -0.00013 -0.03366 -0.02002 -0.07240 1.25006 D29 -0.89018 -0.00064 -0.04996 -0.02228 -0.08843 -0.97861 D30 -2.59253 -0.00632 -0.15297 -0.12482 -0.24577 -2.83830 D31 1.65115 -0.00575 -0.15560 -0.11439 -0.23945 1.41170 D32 -0.56149 -0.00627 -0.17189 -0.11664 -0.25548 -0.81697 D33 -1.06698 0.00060 0.01632 0.01445 0.02509 -1.04189 D34 -3.09322 0.00069 -0.01231 -0.00114 -0.01868 -3.11190 D35 -3.13197 -0.00100 -0.00106 -0.00230 -0.00133 -3.13330 D36 1.12497 -0.00091 -0.02969 -0.01789 -0.04510 1.07987 D37 0.90173 -0.00083 0.05234 0.00989 0.08135 0.98308 D38 -1.12452 -0.00074 0.02371 -0.00570 0.03758 -1.08694 D39 -3.03206 -0.00058 0.02364 -0.02503 -0.00456 -3.03663 D40 0.18830 -0.00520 -0.03213 -0.03246 -0.06295 0.12534 D41 1.07101 -0.00264 -0.00976 -0.05542 -0.07140 0.99961 D42 -1.99181 -0.00726 -0.06554 -0.06285 -0.12979 -2.12160 D43 -1.01154 -0.00099 0.01825 0.03306 0.05683 -0.95471 D44 1.00837 0.00039 -0.00028 0.05114 0.05765 1.06601 D45 3.04612 -0.00035 0.00100 0.04096 0.05022 3.09634 D46 3.03630 0.00012 -0.02449 0.02224 -0.00328 3.03302 D47 -1.22697 0.00150 -0.04302 0.04032 -0.00247 -1.22944 D48 0.81078 0.00076 -0.04174 0.03013 -0.00989 0.80088 D49 0.92198 -0.00243 0.06382 0.00175 0.08190 1.00388 D50 2.94189 -0.00105 0.04529 0.01983 0.08271 3.02461 D51 -1.30354 -0.00179 0.04657 0.00965 0.07529 -1.22825 D52 0.54857 0.00791 0.17895 0.12232 0.27216 0.82073 D53 2.56848 0.00929 0.16042 0.14040 0.27297 2.84145 D54 -1.67695 0.00855 0.16170 0.13022 0.26555 -1.41140 D55 -1.04421 -0.00252 0.02831 -0.02534 -0.00090 -1.04511 D56 -3.09015 -0.00080 0.00520 -0.01682 -0.01158 -3.10173 D57 1.16458 -0.00100 -0.03611 -0.01539 -0.07005 1.09453 D58 -0.88136 0.00072 -0.05922 -0.00686 -0.08074 -0.96210 D59 2.12179 -0.00130 0.01064 -0.01669 -0.00907 2.11272 D60 0.00596 0.00133 0.00154 0.00138 0.00187 0.00783 D61 -1.65043 0.00196 0.01377 -0.02351 -0.01135 -1.66177 D62 2.51693 0.00458 0.00467 -0.00544 -0.00040 2.51652 D63 0.66503 -0.00109 -0.04601 0.04119 -0.00675 0.65829 D64 -0.02352 0.00049 0.00150 0.00954 0.01372 -0.00979 D65 -2.03811 -0.00037 0.01321 -0.00295 0.01157 -2.02654 D66 2.18570 -0.00026 0.01707 -0.00088 0.01579 2.20149 D67 1.99201 0.00092 -0.01262 0.01695 0.00573 1.99774 D68 -0.02258 0.00006 -0.00090 0.00446 0.00357 -0.01900 D69 -2.08196 0.00017 0.00296 0.00653 0.00780 -2.07415 D70 -2.23150 0.00093 -0.01642 0.01491 0.00185 -2.22965 D71 2.03709 0.00007 -0.00471 0.00242 -0.00031 2.03679 D72 -0.02229 0.00018 -0.00085 0.00448 0.00392 -0.01836 D73 -1.92646 -0.00411 0.00645 -0.04473 -0.03483 -1.96129 D74 -1.91538 0.00116 0.00258 -0.01510 -0.01568 -1.93106 D75 0.13472 -0.00103 0.01366 -0.02865 -0.01988 0.11483 D76 2.35051 -0.00511 -0.13850 -0.02447 -0.13852 2.21199 D77 1.21189 -0.00255 0.01183 -0.02312 -0.01090 1.20099 D78 1.22297 0.00272 0.00796 0.00651 0.00825 1.23122 D79 -3.01012 0.00053 0.01903 -0.00704 0.00404 -3.00607 D80 -0.79432 -0.00356 -0.13312 -0.00286 -0.11459 -0.90891 D81 -0.21017 0.00070 -0.02329 0.04239 0.02615 -0.18402 D82 2.93401 -0.00056 -0.02753 0.02508 0.00712 2.94113 D83 -0.01400 0.00102 -0.00025 0.00134 0.00014 -0.01386 D84 2.14113 -0.00487 0.06478 -0.00704 0.05853 2.19966 D85 -1.74390 -0.01296 -0.06488 -0.04265 -0.11039 -1.85430 D86 0.56011 0.00261 -0.01921 -0.00185 -0.02130 0.53882 D87 2.71524 -0.00327 0.04582 -0.01022 0.03709 2.75233 D88 -1.16979 -0.01136 -0.08384 -0.04583 -0.13183 -1.30162 D89 -2.16655 0.00592 -0.06329 0.01006 -0.05335 -2.21990 D90 -0.01142 0.00004 0.00174 0.00168 0.00503 -0.00639 D91 2.38673 -0.00806 -0.12792 -0.03393 -0.16389 2.22284 D92 1.74147 0.01485 0.06758 0.04890 0.12024 1.86171 D93 -2.38659 0.00896 0.13261 0.04052 0.17862 -2.20796 D94 0.01157 0.00087 0.00295 0.00491 0.00970 0.02127 D95 1.94434 0.00303 0.02172 0.04556 0.06525 2.00959 D96 -1.22271 0.00133 0.02097 0.02935 0.05229 -1.17043 D97 -0.11572 0.00097 -0.01651 0.02626 0.01177 -0.10395 D98 3.00041 -0.00073 -0.01726 0.01004 -0.00119 2.99921 D99 -2.38048 0.00569 0.13472 0.03465 0.15050 -2.22998 D100 0.73565 0.00399 0.13397 0.01843 0.13754 0.87319 D101 1.37616 0.00547 0.07338 0.02100 0.07911 1.45527 D102 -2.69465 0.00042 -0.07726 0.01083 -0.05218 -2.74683 D103 0.20324 -0.00053 0.02459 -0.04231 -0.02322 0.18002 D104 -2.91805 0.00079 0.02516 -0.02948 -0.01305 -2.93110 Item Value Threshold Converged? Maximum Force 0.031882 0.000450 NO RMS Force 0.004446 0.000300 NO Maximum Displacement 0.251951 0.001800 NO RMS Displacement 0.059376 0.001200 NO Predicted change in Energy=-2.345926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878501 -0.289078 0.100708 2 6 0 3.005199 0.330379 -1.261983 3 6 0 2.954485 -2.251220 -1.290526 4 6 0 2.851882 -1.648298 0.095377 5 1 0 2.836849 -3.353642 -1.385731 6 1 0 2.787358 -2.321430 0.950762 7 1 0 2.810323 0.380982 0.959549 8 1 0 2.930775 1.440710 -1.297651 9 6 0 4.279798 -0.202006 -1.898921 10 1 0 5.123293 0.105374 -1.219370 11 1 0 4.488220 0.255102 -2.894176 12 6 0 4.241854 -1.739325 -1.921388 13 1 0 5.084796 -2.097241 -1.265079 14 1 0 4.409412 -2.179959 -2.931701 15 6 0 1.211270 -2.067803 -3.396785 16 6 0 1.498981 -1.706638 -1.983139 17 6 0 1.546107 -0.175437 -1.972757 18 6 0 1.289354 0.209887 -3.388561 19 8 0 1.238633 -0.925940 -4.211835 20 1 0 0.772253 -2.037360 -1.211373 21 1 0 0.870634 0.203126 -1.195542 22 8 0 1.086620 1.269850 -3.956170 23 8 0 0.947651 -3.112026 -3.969407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502234 0.000000 3 C 2.406513 2.582254 0.000000 4 C 1.359491 2.404390 1.514850 0.000000 5 H 3.406287 3.689941 1.112761 2.258784 0.000000 6 H 2.204848 3.460605 2.248607 1.090392 2.554821 7 H 1.091438 2.230637 3.465849 2.206014 4.410041 8 H 2.224929 1.113394 3.692013 3.389501 4.796080 9 C 2.443303 1.521094 2.515129 2.847442 3.504036 10 H 2.633874 2.130439 3.203487 3.156458 4.149734 11 H 3.443350 2.206598 3.347489 3.903583 4.245640 12 C 2.837397 2.499561 1.522282 2.451050 2.206124 13 H 3.162683 3.196571 2.136020 2.652978 2.578054 14 H 3.887753 3.325894 2.194390 3.445542 2.498101 15 C 4.263330 3.677885 2.740213 3.881081 2.887945 16 C 2.873147 2.634046 1.701404 2.480721 2.204407 17 C 2.467275 1.699999 2.599585 2.855091 3.480172 18 C 3.866439 2.735137 3.637507 4.246430 4.370905 19 O 4.657552 3.660699 3.637933 4.655797 4.053997 20 H 3.035511 3.254965 2.194115 2.486729 2.454701 21 H 2.440094 2.139386 3.221067 3.003262 4.068510 22 O 4.700995 3.438342 4.795051 5.295920 5.571996 23 O 5.316301 4.838780 3.456121 4.721341 3.209802 6 7 8 9 10 6 H 0.000000 7 H 2.702525 0.000000 8 H 4.385160 2.496494 0.000000 9 C 3.852276 3.266509 2.209051 0.000000 10 H 4.006925 3.189589 2.568344 1.125947 0.000000 11 H 4.931025 4.205042 2.525905 1.114864 1.797419 12 C 3.271644 3.852893 3.495797 1.537951 2.161638 13 H 3.199756 4.032838 4.142217 2.154458 2.203425 14 H 4.210059 4.925173 4.238600 2.235113 2.943544 15 C 4.631366 5.247015 4.435394 3.891100 4.976722 16 C 3.262769 3.838905 3.525015 3.162903 4.123393 17 C 3.833139 3.241336 2.232712 2.734817 3.666430 18 C 5.242262 4.609629 2.929349 3.366221 4.406292 19 O 5.567616 5.560707 4.117868 3.888745 5.010892 20 H 2.969204 3.836015 4.094341 4.017975 4.850044 21 H 3.828033 2.904900 2.405456 3.504464 4.253849 22 O 6.314095 5.284461 3.240034 4.073699 5.014062 23 O 5.312027 6.321808 5.639012 4.884499 5.945616 11 12 13 14 15 11 H 0.000000 12 C 2.232656 0.000000 13 H 2.922905 1.126675 0.000000 14 H 2.436625 1.114884 1.800170 0.000000 15 C 4.048074 3.386611 4.421452 3.233728 0.000000 16 C 3.689710 2.743763 3.677805 3.097484 1.487149 17 C 3.112942 3.116959 4.088576 3.624389 2.391866 18 C 3.237160 3.830050 4.923149 3.956621 2.279043 19 O 3.700121 3.863557 4.984805 3.642135 1.403177 20 H 4.679276 3.554023 4.313293 4.026014 2.229281 21 H 3.996872 3.957915 4.801633 4.606114 3.180978 22 O 3.705190 4.811546 5.879174 4.898129 3.386499 23 O 5.002929 4.114664 5.045705 3.732207 1.219751 16 17 18 19 20 16 C 0.000000 17 C 1.531962 0.000000 18 C 2.385838 1.489597 0.000000 19 O 2.375785 2.381442 1.403730 0.000000 20 H 1.110466 2.155299 3.171382 3.233503 0.000000 21 H 2.159243 1.097103 2.232645 3.241641 2.242701 22 O 3.594771 2.496780 1.219345 2.215845 4.309336 23 O 2.494862 3.601155 3.389580 2.218651 2.965202 21 22 23 21 H 0.000000 22 O 2.967426 0.000000 23 O 4.323250 4.384099 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.239500 -0.627880 -0.925205 2 6 0 1.225347 -1.274603 -0.025233 3 6 0 1.167405 1.306542 0.023442 4 6 0 2.216807 0.731276 -0.905317 5 1 0 1.018695 2.409303 0.017103 6 1 0 2.861879 1.421093 -1.450285 7 1 0 2.887601 -1.280587 -1.512721 8 1 0 1.154232 -2.383563 -0.094496 9 6 0 1.477829 -0.781169 1.391277 10 1 0 2.527791 -1.094018 1.651012 11 1 0 0.806557 -1.260658 2.141214 12 6 0 1.434306 0.755945 1.417339 13 1 0 2.464111 1.107719 1.709147 14 1 0 0.724861 1.174442 2.168681 15 6 0 -1.563026 1.121971 -0.116010 16 6 0 -0.258053 0.780560 -0.742186 17 6 0 -0.218718 -0.750854 -0.753491 18 6 0 -1.505514 -1.156338 -0.122114 19 8 0 -2.197203 -0.034867 0.361956 20 1 0 -0.075972 1.140681 -1.776736 21 1 0 -0.000279 -1.100732 -1.770106 22 8 0 -2.079530 -2.221902 0.025808 23 8 0 -2.181364 2.160972 0.045009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2742942 0.8077724 0.6286295 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.2615055469 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.114882238967 A.U. after 13 cycles Convg = 0.6209D-08 -V/T = 0.9976 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 0.001643711 -0.016726412 -0.005357686 2 6 -0.046312041 -0.012809629 -0.023911753 3 6 -0.050121995 0.015655839 -0.016763392 4 6 0.004609591 0.012446303 -0.014600428 5 1 0.005840821 -0.000514623 0.006968255 6 1 -0.001185836 0.002066570 0.002391656 7 1 0.000028645 -0.002983071 0.003242752 8 1 0.003953319 -0.000395582 0.002833931 9 6 -0.008246165 -0.009890512 0.002116318 10 1 0.000779365 0.001870978 -0.002391583 11 1 -0.004265170 -0.003241033 -0.002004873 12 6 -0.006604938 0.008349685 0.002332456 13 1 -0.000294456 -0.002589446 -0.002517969 14 1 -0.002995214 0.004026313 -0.002271752 15 6 0.006928836 -0.005857423 -0.003180377 16 6 0.060142521 0.001886896 0.035399125 17 6 0.062512096 0.000247602 0.025366083 18 6 0.004529870 0.005387278 -0.001652960 19 8 -0.005937667 0.000067366 0.004330025 20 1 -0.009186326 -0.009590303 -0.006951856 21 1 -0.018839798 0.011423959 -0.002758115 22 8 0.001864011 0.003043406 -0.000486137 23 8 0.001156820 -0.001874162 -0.000131722 ------------------------------------------------------------------- Cartesian Forces: Max 0.062512096 RMS 0.015921691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044121650 RMS 0.006206941 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.44D-02 DEPred=-2.35D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 4.0363D+00 3.1683D+00 Trust test= 1.04D+00 RLast= 1.06D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00853 0.00908 0.00962 0.01213 Eigenvalues --- 0.01249 0.01508 0.01901 0.02164 0.02486 Eigenvalues --- 0.02899 0.03208 0.03452 0.03778 0.03988 Eigenvalues --- 0.04429 0.04567 0.04801 0.05461 0.06281 Eigenvalues --- 0.06666 0.07177 0.07512 0.07755 0.07903 Eigenvalues --- 0.08090 0.08343 0.08798 0.10129 0.10761 Eigenvalues --- 0.11310 0.11823 0.13137 0.14795 0.16553 Eigenvalues --- 0.18274 0.22084 0.24130 0.24986 0.25093 Eigenvalues --- 0.26242 0.26552 0.27400 0.29319 0.30334 Eigenvalues --- 0.30801 0.30832 0.31112 0.31483 0.31507 Eigenvalues --- 0.31551 0.31721 0.32559 0.34575 0.34748 Eigenvalues --- 0.36082 0.42815 0.48629 0.57484 0.96997 Eigenvalues --- 1.027271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57220836D-02 EMin= 5.18251788D-03 Quartic linear search produced a step of 0.58689. Iteration 1 RMS(Cart)= 0.06985858 RMS(Int)= 0.01370474 Iteration 2 RMS(Cart)= 0.01085632 RMS(Int)= 0.00686679 Iteration 3 RMS(Cart)= 0.00034676 RMS(Int)= 0.00686275 Iteration 4 RMS(Cart)= 0.00000493 RMS(Int)= 0.00686275 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00686275 Iteration 1 RMS(Cart)= 0.00057681 RMS(Int)= 0.00032792 Iteration 2 RMS(Cart)= 0.00024084 RMS(Int)= 0.00036553 Iteration 3 RMS(Cart)= 0.00010197 RMS(Int)= 0.00040083 Iteration 4 RMS(Cart)= 0.00004409 RMS(Int)= 0.00041883 Iteration 5 RMS(Cart)= 0.00001964 RMS(Int)= 0.00042726 Iteration 6 RMS(Cart)= 0.00000908 RMS(Int)= 0.00043116 Iteration 7 RMS(Cart)= 0.00000437 RMS(Int)= 0.00043298 Iteration 8 RMS(Cart)= 0.00000218 RMS(Int)= 0.00043384 Iteration 9 RMS(Cart)= 0.00000112 RMS(Int)= 0.00043426 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00043446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83881 0.00429 -0.02298 -0.00709 -0.04038 2.79843 R2 2.56906 -0.01381 0.03559 -0.06345 -0.03447 2.53459 R3 2.06252 0.00072 0.00340 0.00401 0.00741 2.06993 R4 4.61111 -0.00010 0.13308 0.07008 0.21320 4.82431 R5 2.10401 -0.00075 0.00179 -0.00404 -0.00225 2.10176 R6 2.87445 -0.00978 -0.00410 -0.02706 -0.02755 2.84690 R7 3.21253 -0.04412 0.00000 0.00000 0.00000 3.21254 R8 4.04285 -0.01117 0.09446 0.02968 0.12218 4.16504 R9 2.86265 -0.00069 -0.01753 -0.03375 -0.06071 2.80194 R10 2.10281 -0.00070 0.00219 -0.00349 -0.00130 2.10151 R11 2.87670 -0.00887 -0.00412 -0.02845 -0.02964 2.84705 R12 3.21519 -0.03961 0.00000 0.00000 0.00000 3.21518 R13 4.14628 -0.01291 0.10217 -0.00603 0.09354 4.23982 R14 2.06054 0.00067 -0.00037 0.00544 0.00507 2.06562 R15 4.68788 -0.02187 0.01758 -0.02592 -0.00486 4.68302 R16 4.69924 0.00384 0.17706 0.04934 0.23335 4.93259 R17 2.12773 -0.00035 0.00299 -0.00236 0.00063 2.12836 R18 2.10679 -0.00034 -0.00100 -0.00176 -0.00276 2.10403 R19 2.90631 -0.01409 0.01439 -0.03806 -0.01436 2.89194 R20 2.12911 -0.00086 0.00347 -0.00487 -0.00140 2.12770 R21 2.10682 0.00002 0.00045 -0.00101 -0.00056 2.10627 R22 2.81030 0.00069 0.02849 -0.02083 0.00796 2.81826 R23 2.65162 0.00311 -0.00422 0.00199 -0.00358 2.64804 R24 2.30499 0.00142 -0.00345 0.00264 -0.00081 2.30419 R25 2.89499 -0.00162 0.01315 -0.01239 -0.00030 2.89468 R26 2.09848 0.01537 -0.01015 0.01298 0.00598 2.10446 R27 2.81493 0.00015 0.01743 -0.01659 0.00137 2.81630 R28 2.07323 0.01839 -0.00862 0.03477 0.02657 2.09979 R29 2.65266 0.00314 -0.00234 0.00062 -0.00302 2.64964 R30 2.30423 0.00256 -0.00463 0.00556 0.00093 2.30516 A1 1.99365 0.00008 0.00682 0.01369 0.01607 2.00973 A2 2.05546 0.00430 -0.01093 0.01631 0.00558 2.06104 A3 2.23403 -0.00439 0.00479 -0.02987 -0.02208 2.21194 A4 1.75532 0.00474 -0.02165 0.02699 0.00875 1.76407 A5 1.81603 -0.00001 -0.00623 0.00418 -0.00260 1.81343 A6 2.02044 0.00042 0.00990 -0.00381 0.00151 2.02195 A7 1.88198 -0.00164 0.05002 0.00725 0.07035 1.95233 A8 1.75604 0.00406 0.01029 -0.00125 0.01440 1.77044 A9 1.97321 0.00149 0.00398 0.00073 -0.00658 1.96663 A10 1.79872 0.00277 0.00336 0.03225 0.02886 1.82758 A11 1.56441 -0.00198 0.01138 0.00190 0.00608 1.57050 A12 2.02638 -0.00711 -0.07980 -0.03740 -0.12013 1.90626 A13 2.54677 -0.00055 -0.08586 -0.02450 -0.12442 2.42235 A14 2.05491 -0.00081 0.00049 -0.02476 -0.03022 2.02469 A15 1.87820 -0.00227 0.04410 0.01399 0.07404 1.95224 A16 1.96827 0.00123 0.00057 0.00432 -0.00344 1.96483 A17 1.76383 0.00632 0.00434 0.05419 0.05083 1.81466 A18 1.56530 0.00010 0.00047 0.00442 -0.00072 1.56458 A19 2.03434 -0.00987 -0.07115 -0.05220 -0.12532 1.90903 A20 2.53796 -0.00365 -0.07386 -0.03405 -0.12655 2.41141 A21 1.98252 0.00111 0.00407 0.02129 0.01688 1.99940 A22 2.23355 -0.00272 0.01811 -0.02706 -0.00703 2.22652 A23 1.60828 -0.00041 -0.00043 0.00217 0.00203 1.61031 A24 1.74656 0.00018 -0.01082 0.02242 0.01610 1.76266 A25 2.06690 0.00170 -0.02052 0.00584 -0.00977 2.05714 A26 2.22748 0.00556 -0.02755 0.01544 -0.01454 2.21295 A27 1.84020 0.00217 -0.01429 -0.00148 -0.01599 1.82421 A28 1.85404 0.00073 -0.00388 0.01881 0.01766 1.87170 A29 1.96813 -0.00193 -0.00036 -0.02190 -0.01851 1.94962 A30 1.91272 0.00210 0.00538 0.01641 0.01078 1.92350 A31 1.86168 0.00085 -0.00092 0.00889 0.00617 1.86786 A32 1.87568 -0.00144 -0.00538 0.00442 0.00359 1.87927 A33 1.98386 -0.00030 0.00409 -0.02271 -0.01676 1.96710 A34 1.92937 0.00207 0.00811 0.00886 0.00519 1.93456 A35 1.85926 -0.00004 -0.00130 0.01175 0.01325 1.87251 A36 1.94953 -0.00096 -0.00446 -0.00956 -0.00995 1.93958 A37 1.86562 -0.00061 -0.00248 0.00885 0.01159 1.87721 A38 1.98733 -0.00116 0.00068 -0.02353 -0.02106 1.96627 A39 1.86490 0.00071 -0.00100 0.00694 0.00399 1.86890 A40 1.92917 -0.00427 0.00385 -0.00806 -0.00485 1.92432 A41 2.34057 0.00111 0.00126 -0.00522 -0.00397 2.33661 A42 2.01329 0.00315 -0.00520 0.01312 0.00829 2.02157 A43 2.06546 -0.00742 0.03215 -0.03029 0.00671 2.07216 A44 1.86591 0.00407 -0.00290 0.01885 0.00655 1.87245 A45 2.70851 -0.00498 0.02239 -0.03558 -0.01264 2.69587 A46 1.52482 -0.00067 -0.00434 0.00379 -0.00130 1.52352 A47 1.82878 0.00212 -0.00878 0.00616 -0.00278 1.82600 A48 2.05071 -0.00563 -0.07425 -0.02129 -0.10696 1.94375 A49 1.88925 0.00082 -0.00556 0.04601 0.05015 1.93940 A50 1.90353 0.00192 0.01431 -0.01114 -0.00360 1.89993 A51 2.05823 -0.00797 0.02187 -0.03303 -0.00652 2.05172 A52 1.82018 0.00268 0.00090 0.01230 0.01208 1.83226 A53 1.90789 -0.00080 -0.02274 0.04522 0.02795 1.93584 A54 2.06911 -0.00483 -0.06621 -0.01436 -0.09024 1.97887 A55 1.93302 -0.00444 0.00162 -0.01362 -0.01220 1.92082 A56 2.34056 0.00081 0.00161 -0.00198 -0.00039 2.34017 A57 2.00906 0.00361 -0.00341 0.01582 0.01267 2.02172 A58 1.89494 0.00427 0.00574 0.01706 0.02134 1.91628 A59 1.36955 -0.01436 -0.05734 -0.03947 -0.09764 1.27191 D1 3.04254 0.00294 -0.00670 0.03425 0.02758 3.07012 D2 -1.01123 0.00388 0.04380 0.03850 0.08449 -0.92674 D3 1.11876 -0.00284 -0.01995 -0.00140 -0.01568 1.10308 D4 -0.08931 0.00361 0.02751 0.02132 0.04878 -0.04053 D5 2.14011 0.00455 0.07801 0.02556 0.10568 2.24579 D6 -2.01309 -0.00217 0.01426 -0.01434 0.00551 -2.00758 D7 -0.00122 -0.00303 -0.00081 -0.00075 0.00001 -0.00121 D8 3.11764 0.00150 0.03525 0.00355 0.04001 -3.12554 D9 -0.66032 0.00730 0.00863 0.00234 0.01092 -0.64940 D10 -1.09234 0.00303 0.01623 0.00652 0.02878 -1.06357 D11 3.12943 -0.00373 -0.03871 0.01412 -0.02311 3.10633 D12 -0.03490 0.00080 -0.00265 0.01842 0.01689 -0.01800 D13 2.47033 0.00660 -0.02927 0.01722 -0.01219 2.45814 D14 2.03831 0.00234 -0.02167 0.02140 0.00566 2.04397 D15 1.08149 -0.00565 -0.01142 0.00024 -0.01447 1.06702 D16 -2.08283 -0.00112 0.02465 0.00454 0.02553 -2.05731 D17 0.42240 0.00468 -0.00197 0.00333 -0.00356 0.41883 D18 -0.00963 0.00042 0.00562 0.00751 0.01429 0.00467 D19 -1.25511 -0.00236 -0.03085 0.03360 0.01150 -1.24361 D20 2.69257 0.00018 -0.02099 0.05153 0.03348 2.72605 D21 -1.04686 -0.00131 -0.03847 -0.06134 -0.10681 -1.15366 D22 -3.08004 -0.00176 -0.03476 -0.07193 -0.11499 3.08815 D23 0.97447 -0.00156 -0.04417 -0.03795 -0.08724 0.88723 D24 1.20950 -0.00095 0.01337 -0.05995 -0.04894 1.16056 D25 -0.82368 -0.00140 0.01708 -0.07054 -0.05713 -0.88081 D26 -3.05235 -0.00120 0.00767 -0.03656 -0.02938 -3.08173 D27 -2.99994 -0.00140 -0.04620 -0.04422 -0.09941 -3.09934 D28 1.25006 -0.00185 -0.04249 -0.05482 -0.10759 1.14247 D29 -0.97861 -0.00165 -0.05190 -0.02083 -0.07984 -1.05845 D30 -2.83830 -0.00347 -0.14424 -0.09529 -0.21663 -3.05493 D31 1.41170 -0.00391 -0.14053 -0.10589 -0.22482 1.18688 D32 -0.81697 -0.00372 -0.14994 -0.07190 -0.19707 -1.01404 D33 -1.04189 0.00278 0.01473 0.01176 0.02104 -1.02084 D34 -3.11190 0.00316 -0.01096 0.02687 0.01238 -3.09952 D35 -3.13330 -0.00016 -0.00078 0.00510 0.00292 -3.13038 D36 1.07987 0.00022 -0.02647 0.02021 -0.00574 1.07413 D37 0.98308 0.00021 0.04774 0.00292 0.05941 1.04248 D38 -1.08694 0.00059 0.02206 0.01803 0.05075 -1.03619 D39 -3.03663 -0.00046 -0.00268 -0.03382 -0.03789 -3.07452 D40 0.12534 -0.00445 -0.03695 -0.03718 -0.07375 0.05159 D41 0.99961 0.00060 -0.04190 -0.03235 -0.07715 0.92246 D42 -2.12160 -0.00340 -0.07617 -0.03571 -0.11300 -2.23461 D43 -0.95471 -0.00001 0.03335 0.03595 0.07311 -0.88160 D44 1.06601 0.00031 0.03383 0.05752 0.09726 1.16327 D45 3.09634 0.00064 0.02948 0.06773 0.10455 -3.08230 D46 3.03302 0.00201 -0.00193 0.05403 0.05220 3.08522 D47 -1.22944 0.00233 -0.00145 0.07561 0.07635 -1.15310 D48 0.80088 0.00266 -0.00581 0.08582 0.08363 0.88452 D49 1.00388 -0.00026 0.04807 0.01613 0.07329 1.07718 D50 3.02461 0.00006 0.04854 0.03770 0.09744 3.12205 D51 -1.22825 0.00038 0.04419 0.04791 0.10473 -1.12352 D52 0.82073 0.00501 0.15973 0.08905 0.22206 1.04280 D53 2.84145 0.00533 0.16020 0.11062 0.24621 3.08767 D54 -1.41140 0.00566 0.15585 0.12083 0.25350 -1.15790 D55 -1.04511 -0.00109 -0.00053 -0.03420 -0.03516 -1.08027 D56 -3.10173 -0.00232 -0.00680 -0.03768 -0.04090 3.14055 D57 1.09453 -0.00046 -0.04111 -0.01867 -0.07242 1.02212 D58 -0.96210 -0.00168 -0.04738 -0.02216 -0.07816 -1.04026 D59 2.11272 -0.00082 -0.00532 -0.02329 -0.03067 2.08205 D60 0.00783 0.00126 0.00110 -0.00559 -0.00544 0.00239 D61 -1.66177 0.00024 -0.00666 -0.04870 -0.05521 -1.71698 D62 2.51652 0.00231 -0.00024 -0.03101 -0.02998 2.48655 D63 0.65829 -0.00058 -0.00396 0.05579 0.05379 0.71207 D64 -0.00979 -0.00024 0.00805 -0.00329 0.00488 -0.00492 D65 -2.02654 -0.00093 0.00679 -0.02675 -0.02036 -2.04690 D66 2.20149 -0.00074 0.00927 -0.02761 -0.02066 2.18084 D67 1.99774 0.00092 0.00336 0.02970 0.03352 2.03127 D68 -0.01900 0.00024 0.00210 0.00624 0.00828 -0.01072 D69 -2.07415 0.00042 0.00458 0.00538 0.00799 -2.06617 D70 -2.22965 0.00085 0.00109 0.03032 0.03370 -2.19595 D71 2.03679 0.00017 -0.00018 0.00686 0.00846 2.04525 D72 -0.01836 0.00036 0.00230 0.00600 0.00817 -0.01020 D73 -1.96129 -0.00386 -0.02044 -0.04855 -0.06312 -2.02441 D74 -1.93106 0.00196 -0.00920 -0.01397 -0.02520 -1.95626 D75 0.11483 -0.00146 -0.01167 -0.03781 -0.05277 0.06206 D76 2.21199 -0.00222 -0.08130 0.01284 -0.05329 2.15870 D77 1.20099 -0.00286 -0.00640 -0.03807 -0.04104 1.15995 D78 1.23122 0.00296 0.00484 -0.00349 -0.00312 1.22810 D79 -3.00607 -0.00046 0.00237 -0.02732 -0.03069 -3.03676 D80 -0.90891 -0.00122 -0.06725 0.02332 -0.03121 -0.94012 D81 -0.18402 0.00177 0.01535 0.06549 0.08638 -0.09765 D82 2.94113 0.00097 0.00418 0.05698 0.06857 3.00970 D83 -0.01386 0.00172 0.00008 0.01286 0.01255 -0.00131 D84 2.19966 -0.00512 0.03435 -0.02571 0.01012 2.20978 D85 -1.85430 -0.00974 -0.06479 -0.00846 -0.07544 -1.92974 D86 0.53882 0.00197 -0.01250 -0.00113 -0.01420 0.52462 D87 2.75233 -0.00486 0.02177 -0.03971 -0.01662 2.73571 D88 -1.30162 -0.00949 -0.07737 -0.02245 -0.10218 -1.40381 D89 -2.21990 0.00703 -0.03131 0.03473 0.00257 -2.21733 D90 -0.00639 0.00020 0.00295 -0.00384 0.00014 -0.00624 D91 2.22284 -0.00443 -0.09619 0.01341 -0.08542 2.13743 D92 1.86171 0.01202 0.07057 0.03038 0.10460 1.96631 D93 -2.20796 0.00519 0.10483 -0.00819 0.10217 -2.10579 D94 0.02127 0.00056 0.00569 0.00906 0.01661 0.03788 D95 2.00959 0.00071 0.03829 0.01924 0.05329 2.06288 D96 -1.17043 0.00001 0.03069 0.02711 0.05620 -1.11423 D97 -0.10395 0.00109 0.00691 0.04448 0.05266 -0.05129 D98 2.99921 0.00038 -0.00070 0.05235 0.05557 3.05478 D99 -2.22998 0.00307 0.08833 -0.01518 0.06303 -2.16695 D100 0.87319 0.00237 0.08072 -0.00731 0.06594 0.93913 D101 1.45527 0.00114 0.04643 -0.01678 0.02687 1.48214 D102 -2.74683 0.00066 -0.03062 0.02662 0.00215 -2.74468 D103 0.18002 -0.00163 -0.01363 -0.06893 -0.08688 0.09314 D104 -2.93110 -0.00105 -0.00766 -0.07489 -0.08900 -3.02010 Item Value Threshold Converged? Maximum Force 0.011733 0.000450 NO RMS Force 0.002867 0.000300 NO Maximum Displacement 0.415238 0.001800 NO RMS Displacement 0.077538 0.001200 NO Predicted change in Energy=-1.446642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878410 -0.296552 0.144090 2 6 0 3.015371 0.333137 -1.189211 3 6 0 2.966936 -2.253190 -1.202819 4 6 0 2.853745 -1.637571 0.141303 5 1 0 2.882522 -3.361422 -1.240238 6 1 0 2.746614 -2.303990 1.001085 7 1 0 2.778639 0.358734 1.016134 8 1 0 2.966005 1.444081 -1.208207 9 6 0 4.199641 -0.208723 -1.946494 10 1 0 5.125705 0.109368 -1.389961 11 1 0 4.268485 0.226136 -2.969150 12 6 0 4.165911 -1.738670 -1.956184 13 1 0 5.083163 -2.102046 -1.413661 14 1 0 4.205429 -2.162523 -2.986279 15 6 0 1.312713 -2.067356 -3.390744 16 6 0 1.545860 -1.707065 -1.962462 17 6 0 1.583400 -0.175767 -1.951103 18 6 0 1.378329 0.225166 -3.371756 19 8 0 1.297114 -0.913562 -4.185801 20 1 0 0.731512 -2.093344 -1.308394 21 1 0 0.814719 0.234766 -1.261704 22 8 0 1.240747 1.295764 -3.939992 23 8 0 1.103277 -3.117366 -3.974151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480865 0.000000 3 C 2.377064 2.586817 0.000000 4 C 1.341248 2.383292 1.482721 0.000000 5 H 3.363007 3.697300 1.112072 2.209332 0.000000 6 H 2.186690 3.438614 2.215472 1.093077 2.481968 7 H 1.095360 2.218163 3.432398 2.180872 4.352192 8 H 2.205943 1.112202 3.697275 3.366059 4.806335 9 C 2.474653 1.506514 2.500492 2.865648 3.488999 10 H 2.751076 2.131638 3.205774 3.249364 4.135296 11 H 3.449316 2.179432 3.310742 3.892275 4.216705 12 C 2.854561 2.490859 1.506596 2.476177 2.189289 13 H 3.247666 3.202539 2.132069 2.757527 2.541441 14 H 3.878407 3.297576 2.173204 3.447375 2.497219 15 C 4.252318 3.675345 2.749182 3.877480 2.960335 16 C 2.864053 2.630553 1.701402 2.478149 2.246146 17 C 2.466065 1.700001 2.605723 2.851107 3.513040 18 C 3.857928 2.730396 3.656529 4.241252 4.435040 19 O 4.650716 3.672359 3.671660 4.655225 4.145103 20 H 3.153940 3.334371 2.243617 2.610215 2.497902 21 H 2.552915 2.204042 3.290202 3.103498 4.148354 22 O 4.679438 3.412145 4.802803 5.278559 5.627920 23 O 5.297924 4.828868 3.449682 4.710721 3.271018 6 7 8 9 10 6 H 0.000000 7 H 2.662959 0.000000 8 H 4.356275 2.482091 0.000000 9 C 3.897390 3.334429 2.190591 0.000000 10 H 4.147465 3.370489 2.545348 1.126279 0.000000 11 H 4.947766 4.256726 2.506146 1.113403 1.800638 12 C 3.328578 3.893367 3.482693 1.530350 2.158022 13 H 3.366191 4.155740 4.135165 2.156199 2.211950 14 H 4.248203 4.940828 4.207767 2.213260 2.925171 15 C 4.626038 5.239793 4.452756 3.724880 4.824953 16 C 3.252805 3.828748 3.537716 3.047596 4.054933 17 C 3.820709 3.243268 2.255526 2.616453 3.597792 18 C 5.233600 4.607850 2.947442 3.190523 4.240725 19 O 5.562205 5.556418 4.148463 3.733090 4.849868 20 H 3.072247 3.950550 4.185256 3.998361 4.916047 21 H 3.911229 3.010132 2.468468 3.481855 4.314716 22 O 6.296039 5.273170 3.234372 3.872025 4.796154 23 O 5.302368 6.308174 5.650399 4.707343 5.767996 11 12 13 14 15 11 H 0.000000 12 C 2.212936 0.000000 13 H 2.916106 1.125933 0.000000 14 H 2.389552 1.114589 1.801999 0.000000 15 C 3.764896 3.210411 4.257506 2.922406 0.000000 16 C 3.487603 2.620249 3.601348 2.885993 1.491360 17 C 2.899591 3.018618 4.030848 3.448743 2.392477 18 C 2.918064 3.692033 4.793312 3.720503 2.293539 19 O 3.407081 3.725854 4.840601 3.384827 1.401285 20 H 4.544037 3.512907 4.352932 3.858521 2.162094 21 H 3.852784 3.950600 4.868613 4.496451 3.174993 22 O 3.354674 4.658312 5.717659 4.653887 3.408435 23 O 4.712492 3.918255 4.840091 3.392782 1.219323 16 17 18 19 20 16 C 0.000000 17 C 1.531801 0.000000 18 C 2.397435 1.490320 0.000000 19 O 2.373764 2.370691 1.402130 0.000000 20 H 1.113633 2.194514 3.170382 3.160896 0.000000 21 H 2.190055 1.111161 2.184048 3.178319 2.330065 22 O 3.608421 2.497697 1.219837 2.223673 4.320958 23 O 2.496341 3.602256 3.407500 2.222414 2.879773 21 22 23 21 H 0.000000 22 O 2.912120 0.000000 23 O 4.321739 4.415403 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284916 -0.638095 -0.845263 2 6 0 1.247941 -1.283572 -0.008003 3 6 0 1.223620 1.302926 0.024521 4 6 0 2.276106 0.703042 -0.830391 5 1 0 1.151613 2.412456 0.003016 6 1 0 2.935766 1.380006 -1.379377 7 1 0 2.951778 -1.282456 -1.428279 8 1 0 1.198808 -2.393144 -0.066574 9 6 0 1.277310 -0.777503 1.410664 10 1 0 2.252227 -1.112381 1.864424 11 1 0 0.462121 -1.223620 2.023946 12 6 0 1.258741 0.752651 1.426588 13 1 0 2.220765 1.099090 1.897985 14 1 0 0.425703 1.165592 2.041272 15 6 0 -1.515358 1.135946 -0.143188 16 6 0 -0.199428 0.783806 -0.750216 17 6 0 -0.177366 -0.747775 -0.763931 18 6 0 -1.475457 -1.157205 -0.156988 19 8 0 -2.191818 -0.024672 0.255520 20 1 0 -0.104600 1.195715 -1.780515 21 1 0 -0.032084 -1.133170 -1.795940 22 8 0 -2.030355 -2.229567 0.016591 23 8 0 -2.111358 2.185064 0.032549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2755277 0.8355814 0.6411275 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5768576877 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.128931184027 A.U. after 13 cycles Convg = 0.4954D-08 -V/T = 0.9973 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 0.002686175 0.006042647 0.008435119 2 6 -0.056322118 -0.006202585 -0.039727268 3 6 -0.058678845 0.005426586 -0.039314288 4 6 0.003207840 -0.005823197 0.002349803 5 1 0.002739832 -0.001206079 0.003506879 6 1 -0.000183389 0.002224284 0.003160107 7 1 0.000647218 -0.002225111 0.001792518 8 1 0.002029309 0.000706430 0.002783765 9 6 0.006306124 -0.007506413 0.005627478 10 1 0.000411188 0.001686492 -0.002441897 11 1 -0.002857680 -0.001269118 -0.003182579 12 6 0.007162209 0.005811134 0.003638046 13 1 0.000320573 -0.001877178 -0.002289633 14 1 -0.002252549 0.001851911 -0.002823529 15 6 0.008579340 -0.000946910 -0.001111593 16 6 0.045620392 -0.004791946 0.035398526 17 6 0.045547727 0.007578266 0.035929151 18 6 0.006256588 0.000276879 -0.001110825 19 8 -0.004336145 0.000735624 -0.003853967 20 1 -0.002316590 -0.003386645 -0.001361461 21 1 -0.006784628 0.004193434 -0.003406452 22 8 0.001214938 -0.000039448 -0.000615918 23 8 0.001002492 -0.001259057 -0.001381981 ------------------------------------------------------------------- Cartesian Forces: Max 0.058678845 RMS 0.015852623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038791065 RMS 0.005364695 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.40D-02 DEPred=-1.45D-02 R= 9.71D-01 SS= 1.41D+00 RLast= 9.41D-01 DXNew= 5.0454D+00 2.8225D+00 Trust test= 9.71D-01 RLast= 9.41D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00886 0.00926 0.01098 0.01217 Eigenvalues --- 0.01249 0.01535 0.01902 0.02254 0.02445 Eigenvalues --- 0.02949 0.03298 0.03689 0.04062 0.04186 Eigenvalues --- 0.04524 0.04643 0.04746 0.05529 0.06064 Eigenvalues --- 0.06525 0.07109 0.07392 0.07544 0.07686 Eigenvalues --- 0.07892 0.08149 0.08856 0.10091 0.10605 Eigenvalues --- 0.11454 0.11669 0.13189 0.14541 0.16695 Eigenvalues --- 0.18160 0.22494 0.24193 0.24981 0.25082 Eigenvalues --- 0.26175 0.26242 0.26737 0.29349 0.30584 Eigenvalues --- 0.30807 0.30895 0.31207 0.31504 0.31548 Eigenvalues --- 0.31558 0.31896 0.34566 0.34614 0.34975 Eigenvalues --- 0.36214 0.42934 0.49144 0.58065 0.97012 Eigenvalues --- 1.026881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.26865305D-03 EMin= 5.42959738D-03 Quartic linear search produced a step of 0.27712. Iteration 1 RMS(Cart)= 0.05425742 RMS(Int)= 0.00219955 Iteration 2 RMS(Cart)= 0.00193386 RMS(Int)= 0.00127459 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00127459 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127459 Iteration 1 RMS(Cart)= 0.00004163 RMS(Int)= 0.00002855 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00003186 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00003553 Iteration 4 RMS(Cart)= 0.00000468 RMS(Int)= 0.00003775 Iteration 5 RMS(Cart)= 0.00000241 RMS(Int)= 0.00003899 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00003965 Iteration 7 RMS(Cart)= 0.00000068 RMS(Int)= 0.00004001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79843 0.01141 -0.01119 0.02585 0.01263 2.81106 R2 2.53459 0.00552 -0.00955 0.02599 0.01437 2.54896 R3 2.06993 0.00004 0.00205 -0.00091 0.00114 2.07108 R4 4.82431 -0.00093 0.05908 0.04457 0.10501 4.92932 R5 2.10176 0.00057 -0.00062 0.00212 0.00150 2.10326 R6 2.84690 0.00448 -0.00764 0.02206 0.01512 2.86202 R7 3.21254 -0.03879 0.00000 0.00000 0.00000 3.21254 R8 4.16504 -0.01316 0.03386 0.01503 0.04789 4.21293 R9 2.80194 0.01250 -0.01682 0.02544 0.00731 2.80924 R10 2.10151 0.00088 -0.00036 0.00297 0.00261 2.10412 R11 2.84705 0.00485 -0.00821 0.02032 0.01271 2.85976 R12 3.21518 -0.03681 0.00000 0.00000 0.00000 3.21518 R13 4.23982 -0.01396 0.02592 -0.01910 0.00490 4.24472 R14 2.06562 0.00115 0.00141 0.00300 0.00441 2.07002 R15 4.68302 -0.01501 -0.00135 -0.01368 -0.01455 4.66848 R16 4.93259 0.00213 0.06467 0.00140 0.06703 4.99962 R17 2.12836 -0.00039 0.00017 -0.00236 -0.00218 2.12618 R18 2.10403 0.00225 -0.00076 0.00855 0.00779 2.11182 R19 2.89194 -0.00445 -0.00398 -0.00597 -0.00816 2.88378 R20 2.12770 -0.00024 -0.00039 -0.00178 -0.00217 2.12554 R21 2.10627 0.00183 -0.00015 0.00688 0.00673 2.11299 R22 2.81826 0.00292 0.00221 0.01964 0.02219 2.84045 R23 2.64804 0.00275 -0.00099 0.00433 0.00266 2.65071 R24 2.30419 0.00157 -0.00022 0.00312 0.00290 2.30708 R25 2.89468 0.00075 -0.00008 -0.00986 -0.00876 2.88593 R26 2.10446 0.01263 0.00166 0.00489 0.00884 2.11330 R27 2.81630 0.00262 0.00038 0.01584 0.01633 2.83262 R28 2.09979 0.01259 0.00736 0.00705 0.01550 2.11529 R29 2.64964 0.00249 -0.00084 0.00249 0.00084 2.65048 R30 2.30516 0.00012 0.00026 0.00104 0.00130 2.30646 A1 2.00973 -0.00297 0.00445 -0.00192 0.00194 2.01167 A2 2.06104 0.00448 0.00155 0.02094 0.02242 2.08345 A3 2.21194 -0.00157 -0.00612 -0.01904 -0.02458 2.18736 A4 1.76407 0.00133 0.00243 0.00446 0.00745 1.77152 A5 1.81343 0.00156 -0.00072 0.01031 0.00985 1.82328 A6 2.02195 -0.00164 0.00042 -0.00743 -0.00767 2.01428 A7 1.95233 -0.00023 0.01950 -0.01275 0.00802 1.96035 A8 1.77044 0.00287 0.00399 -0.00742 -0.00245 1.76798 A9 1.96663 0.00099 -0.00182 0.00919 0.00627 1.97290 A10 1.82758 0.00260 0.00800 0.02378 0.03025 1.85784 A11 1.57050 -0.00116 0.00169 0.00642 0.00722 1.57772 A12 1.90626 -0.00457 -0.03329 -0.00420 -0.03718 1.86907 A13 2.42235 -0.00013 -0.03448 -0.00448 -0.04111 2.38124 A14 2.02469 -0.00088 -0.00837 -0.00717 -0.01607 2.00862 A15 1.95224 -0.00136 0.02052 -0.00847 0.01376 1.96600 A16 1.96483 0.00059 -0.00095 0.00951 0.00790 1.97273 A17 1.81466 0.00446 0.01409 0.03636 0.04880 1.86346 A18 1.56458 -0.00001 -0.00020 0.00860 0.00812 1.57270 A19 1.90903 -0.00557 -0.03473 -0.01287 -0.04695 1.86208 A20 2.41141 -0.00117 -0.03507 -0.00631 -0.04468 2.36673 A21 1.99940 -0.00162 0.00468 0.01130 0.01434 2.01375 A22 2.22652 -0.00154 -0.00195 -0.02956 -0.03121 2.19532 A23 1.61031 -0.00136 0.00056 -0.00247 -0.00167 1.60864 A24 1.76266 -0.00121 0.00446 0.01165 0.01705 1.77971 A25 2.05714 0.00309 -0.00271 0.01823 0.01662 2.07375 A26 2.21295 0.00491 -0.00403 0.02014 0.01508 2.22802 A27 1.82421 0.00272 -0.00443 0.00698 0.00303 1.82724 A28 1.87170 0.00076 0.00489 0.02326 0.02779 1.89950 A29 1.94962 -0.00139 -0.00513 -0.02908 -0.03398 1.91564 A30 1.92350 0.00149 0.00299 0.01754 0.01829 1.94180 A31 1.86786 0.00032 0.00171 0.00264 0.00486 1.87272 A32 1.87927 0.00137 0.00099 0.02313 0.02371 1.90298 A33 1.96710 -0.00233 -0.00464 -0.03294 -0.03749 1.92961 A34 1.93456 0.00041 0.00144 0.00591 0.00512 1.93968 A35 1.87251 0.00073 0.00367 0.02248 0.02591 1.89842 A36 1.93958 -0.00050 -0.00276 -0.01987 -0.02256 1.91703 A37 1.87721 0.00161 0.00321 0.02502 0.02859 1.90580 A38 1.96627 -0.00211 -0.00584 -0.03128 -0.03740 1.92887 A39 1.86890 0.00006 0.00111 0.00211 0.00361 1.87250 A40 1.92432 -0.00014 -0.00134 0.00727 0.00573 1.93004 A41 2.33661 0.00066 -0.00110 -0.00084 -0.00188 2.33473 A42 2.02157 -0.00053 0.00230 -0.00608 -0.00370 2.01787 A43 2.07216 -0.00918 0.00186 -0.05634 -0.05326 2.01891 A44 1.87245 0.00501 0.00181 0.02584 0.02563 1.89808 A45 2.69587 -0.00429 -0.00350 -0.04689 -0.05072 2.64516 A46 1.52352 0.00038 -0.00036 0.00906 0.00837 1.53189 A47 1.82600 0.00079 -0.00077 -0.00161 -0.00370 1.82230 A48 1.94375 -0.00187 -0.02964 0.02349 -0.00759 1.93616 A49 1.93940 -0.00078 0.01390 0.02842 0.04469 1.98409 A50 1.89993 0.00370 -0.00100 0.00070 -0.00176 1.89817 A51 2.05172 -0.00800 -0.00181 -0.05273 -0.05416 1.99756 A52 1.83226 -0.00053 0.00335 -0.00055 0.00210 1.83436 A53 1.93584 -0.00101 0.00774 0.03119 0.04032 1.97616 A54 1.97887 -0.00158 -0.02501 0.01854 -0.00770 1.97117 A55 1.92082 0.00092 -0.00338 0.00873 0.00480 1.92562 A56 2.34017 0.00005 -0.00011 -0.00243 -0.00230 2.33787 A57 2.02172 -0.00098 0.00351 -0.00603 -0.00226 2.01946 A58 1.91628 -0.00094 0.00591 -0.00804 -0.00403 1.91225 A59 1.27191 -0.00891 -0.02706 -0.01744 -0.04403 1.22788 D1 3.07012 0.00082 0.00764 0.01448 0.02198 3.09210 D2 -0.92674 0.00049 0.02341 0.00821 0.03178 -0.89496 D3 1.10308 -0.00333 -0.00435 -0.00612 -0.00921 1.09387 D4 -0.04053 0.00289 0.01352 0.01550 0.02906 -0.01147 D5 2.24579 0.00256 0.02929 0.00923 0.03886 2.28465 D6 -2.00758 -0.00126 0.00153 -0.00511 -0.00213 -2.00970 D7 -0.00121 -0.00247 0.00000 0.00579 0.00596 0.00475 D8 -3.12554 0.00279 0.01109 0.00737 0.01839 -3.10715 D9 -0.64940 0.00746 0.00303 0.00629 0.00914 -0.64025 D10 -1.06357 0.00447 0.00797 0.00992 0.01924 -1.04433 D11 3.10633 -0.00463 -0.00640 0.00553 -0.00059 3.10573 D12 -0.01800 0.00064 0.00468 0.00711 0.01184 -0.00617 D13 2.45814 0.00530 -0.00338 0.00604 0.00259 2.46073 D14 2.04397 0.00231 0.00157 0.00966 0.01269 2.05666 D15 1.06702 -0.00708 -0.00401 -0.00153 -0.00633 1.06069 D16 -2.05731 -0.00182 0.00707 0.00006 0.00610 -2.05121 D17 0.41883 0.00285 -0.00099 -0.00102 -0.00315 0.41569 D18 0.00467 -0.00014 0.00396 0.00260 0.00695 0.01162 D19 -1.24361 -0.00156 0.00319 0.02426 0.02901 -1.21460 D20 2.72605 -0.00122 0.00928 0.03863 0.04839 2.77444 D21 -1.15366 0.00033 -0.02960 -0.05272 -0.08362 -1.23728 D22 3.08815 0.00025 -0.03187 -0.05396 -0.08692 3.00123 D23 0.88723 0.00320 -0.02418 -0.00248 -0.02736 0.85987 D24 1.16056 -0.00130 -0.01356 -0.06674 -0.08115 1.07941 D25 -0.88081 -0.00138 -0.01583 -0.06798 -0.08445 -0.96526 D26 -3.08173 0.00157 -0.00814 -0.01650 -0.02489 -3.10662 D27 -3.09934 -0.00040 -0.02755 -0.03462 -0.06393 3.11991 D28 1.14247 -0.00048 -0.02982 -0.03586 -0.06723 1.07523 D29 -1.05845 0.00247 -0.02213 0.01562 -0.00767 -1.06612 D30 -3.05493 -0.00210 -0.06003 -0.04561 -0.10225 3.12601 D31 1.18688 -0.00219 -0.06230 -0.04685 -0.10555 1.08133 D32 -1.01404 0.00076 -0.05461 0.00463 -0.04599 -1.06002 D33 -1.02084 -0.00063 0.00583 -0.00437 0.00059 -1.02026 D34 -3.09952 0.00261 0.00343 0.03173 0.03423 -3.06528 D35 -3.13038 -0.00107 0.00081 -0.00232 -0.00193 -3.13231 D36 1.07413 0.00218 -0.00159 0.03378 0.03172 1.10585 D37 1.04248 -0.00135 0.01646 -0.02438 -0.00651 1.03598 D38 -1.03619 0.00189 0.01406 0.01172 0.02714 -1.00905 D39 -3.07452 0.00180 -0.01050 -0.01503 -0.02579 -3.10031 D40 0.05159 -0.00296 -0.02044 -0.01695 -0.03781 0.01379 D41 0.92246 0.00313 -0.02138 -0.01369 -0.03560 0.88687 D42 -2.23461 -0.00163 -0.03132 -0.01561 -0.04761 -2.28222 D43 -0.88160 -0.00272 0.02026 0.01230 0.03334 -0.84825 D44 1.16327 -0.00013 0.02695 0.05877 0.08712 1.25040 D45 -3.08230 0.00010 0.02897 0.06378 0.09409 -2.98821 D46 3.08522 -0.00074 0.01446 0.02163 0.03595 3.12117 D47 -1.15310 0.00185 0.02116 0.06810 0.08973 -1.06337 D48 0.88452 0.00208 0.02318 0.07311 0.09670 0.98121 D49 1.07718 -0.00309 0.02031 -0.02060 0.00115 1.07833 D50 3.12205 -0.00050 0.02700 0.02587 0.05493 -3.10621 D51 -1.12352 -0.00027 0.02902 0.03088 0.06190 -1.06163 D52 1.04280 -0.00037 0.06154 -0.00143 0.05523 1.09803 D53 3.08767 0.00222 0.06823 0.04504 0.10901 -3.08651 D54 -1.15790 0.00245 0.07025 0.05004 0.11598 -1.04193 D55 -1.08027 -0.00109 -0.00974 -0.03306 -0.04418 -1.12444 D56 3.14055 -0.00014 -0.01134 -0.01490 -0.02476 3.11579 D57 1.02212 -0.00069 -0.02007 -0.00816 -0.03257 0.98954 D58 -1.04026 0.00025 -0.02166 0.01001 -0.01315 -1.05341 D59 2.08205 -0.00101 -0.00850 -0.04153 -0.04923 2.03282 D60 0.00239 0.00085 -0.00151 -0.00664 -0.00828 -0.00589 D61 -1.71698 -0.00018 -0.01530 -0.07178 -0.08640 -1.80338 D62 2.48655 0.00168 -0.00831 -0.03688 -0.04546 2.44109 D63 0.71207 -0.00304 0.01491 0.03892 0.05477 0.76685 D64 -0.00492 -0.00030 0.00135 -0.00314 -0.00197 -0.00689 D65 -2.04690 -0.00235 -0.00564 -0.04814 -0.05426 -2.10116 D66 2.18084 -0.00224 -0.00572 -0.04865 -0.05463 2.12621 D67 2.03127 0.00220 0.00929 0.04739 0.05694 2.08821 D68 -0.01072 0.00015 0.00230 0.00239 0.00465 -0.00607 D69 -2.06617 0.00026 0.00221 0.00188 0.00429 -2.06188 D70 -2.19595 0.00212 0.00934 0.04633 0.05577 -2.14018 D71 2.04525 0.00007 0.00234 0.00133 0.00348 2.04873 D72 -0.01020 0.00018 0.00226 0.00083 0.00311 -0.00708 D73 -2.02441 -0.00237 -0.01749 -0.02704 -0.04278 -2.06719 D74 -1.95626 0.00175 -0.00698 0.01130 0.00256 -1.95370 D75 0.06206 -0.00088 -0.01462 -0.02927 -0.04431 0.01776 D76 2.15870 -0.00232 -0.01477 0.01619 0.00299 2.16169 D77 1.15995 -0.00183 -0.01137 -0.03770 -0.04748 1.11247 D78 1.22810 0.00229 -0.00086 0.00064 -0.00214 1.22596 D79 -3.03676 -0.00034 -0.00850 -0.03993 -0.04900 -3.08577 D80 -0.94012 -0.00179 -0.00865 0.00553 -0.00171 -0.94183 D81 -0.09765 0.00107 0.02394 0.05367 0.07816 -0.01949 D82 3.00970 0.00067 0.01900 0.06227 0.08191 3.09162 D83 -0.00131 0.00065 0.00348 0.00689 0.01017 0.00886 D84 2.20978 -0.00719 0.00280 -0.05680 -0.05443 2.15534 D85 -1.92974 -0.01001 -0.02091 -0.01708 -0.03882 -1.96856 D86 0.52462 0.00396 -0.00393 0.01079 0.00670 0.53132 D87 2.73571 -0.00387 -0.00461 -0.05291 -0.05791 2.67780 D88 -1.40381 -0.00669 -0.02832 -0.01319 -0.04229 -1.44610 D89 -2.21733 0.00828 0.00071 0.06028 0.06144 -2.15589 D90 -0.00624 0.00045 0.00004 -0.00342 -0.00317 -0.00941 D91 2.13743 -0.00238 -0.02367 0.03630 0.01245 2.14987 D92 1.96631 0.01045 0.02899 0.01819 0.04860 2.01491 D93 -2.10579 0.00262 0.02831 -0.04551 -0.01601 -2.12179 D94 0.03788 -0.00021 0.00460 -0.00579 -0.00039 0.03749 D95 2.06288 -0.00057 0.01477 0.00244 0.01681 2.07969 D96 -1.11423 -0.00072 0.01557 0.01216 0.02760 -1.08663 D97 -0.05129 0.00009 0.01459 0.03506 0.04973 -0.00156 D98 3.05478 -0.00006 0.01540 0.04478 0.06053 3.11531 D99 -2.16695 0.00260 0.01747 -0.01365 0.00293 -2.16401 D100 0.93913 0.00245 0.01827 -0.00393 0.01373 0.95285 D101 1.48214 0.00280 0.00745 0.00024 0.00982 1.49196 D102 -2.74468 0.00038 0.00060 0.03332 0.03572 -2.70896 D103 0.09314 -0.00070 -0.02408 -0.05583 -0.08017 0.01297 D104 -3.02010 -0.00059 -0.02466 -0.06360 -0.08876 -3.10887 Item Value Threshold Converged? Maximum Force 0.007400 0.000450 NO RMS Force 0.001927 0.000300 NO Maximum Displacement 0.308249 0.001800 NO RMS Displacement 0.054633 0.001200 NO Predicted change in Energy=-5.217700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873904 -0.289591 0.170385 2 6 0 2.999574 0.347818 -1.167793 3 6 0 2.955904 -2.272614 -1.174648 4 6 0 2.848255 -1.638190 0.165449 5 1 0 2.892828 -3.384275 -1.177110 6 1 0 2.730597 -2.279788 1.045466 7 1 0 2.774349 0.342894 1.059876 8 1 0 2.971459 1.460453 -1.171341 9 6 0 4.153650 -0.218476 -1.968531 10 1 0 5.119918 0.127761 -1.507714 11 1 0 4.121311 0.180568 -3.011881 12 6 0 4.125027 -1.744214 -1.977194 13 1 0 5.079010 -2.134540 -1.526969 14 1 0 4.070533 -2.129196 -3.025562 15 6 0 1.391481 -2.059956 -3.383150 16 6 0 1.544394 -1.699202 -1.932015 17 6 0 1.566649 -0.172243 -1.920302 18 6 0 1.439304 0.231210 -3.358319 19 8 0 1.349940 -0.904195 -4.176903 20 1 0 0.718347 -2.141051 -1.321252 21 1 0 0.773677 0.275806 -1.269597 22 8 0 1.377744 1.305427 -3.934468 23 8 0 1.266395 -3.116398 -3.982126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487550 0.000000 3 C 2.397544 2.620805 0.000000 4 C 1.348852 2.396803 1.486587 0.000000 5 H 3.375377 3.733631 1.113451 2.203012 0.000000 6 H 2.178804 3.446038 2.231528 1.095409 2.487177 7 H 1.095966 2.239031 3.444843 2.174892 4.348555 8 H 2.207351 1.112995 3.733101 3.376948 4.845369 9 C 2.493545 1.514517 2.506857 2.876372 3.498329 10 H 2.834568 2.158664 3.248952 3.328439 4.171764 11 H 3.450202 2.164931 3.278979 3.876078 4.193287 12 C 2.879815 2.509656 1.513319 2.496459 2.201873 13 H 3.338764 3.258093 2.156566 2.843750 2.542367 14 H 3.876873 3.276256 2.165375 3.452188 2.525665 15 C 4.237851 3.645702 2.714797 3.859097 2.979006 16 C 2.859141 2.625238 1.701401 2.470451 2.286400 17 C 2.468534 1.700002 2.626326 2.853397 3.553623 18 C 3.844615 2.691922 3.652072 4.230454 4.465662 19 O 4.647485 3.652885 3.669499 4.651851 4.186891 20 H 3.209255 3.379648 2.246211 2.645687 2.508935 21 H 2.608481 2.229387 3.356422 3.166482 4.230313 22 O 4.651064 3.346914 4.786395 5.257053 5.647283 23 O 5.274304 4.788024 3.383541 4.678650 3.253485 6 7 8 9 10 6 H 0.000000 7 H 2.623087 0.000000 8 H 4.354497 2.503222 0.000000 9 C 3.918962 3.374738 2.202700 0.000000 10 H 4.245453 3.484321 2.550507 1.125125 0.000000 11 H 4.944644 4.291837 2.519494 1.117525 1.806245 12 C 3.371609 3.924812 3.500001 1.526032 2.171292 13 H 3.486196 4.259215 4.182370 2.173148 2.262753 14 H 4.288516 4.947941 4.187084 2.185194 2.915291 15 C 4.631867 5.237031 4.447663 3.608570 4.712176 16 C 3.257230 3.825487 3.549445 3.000350 4.037597 17 C 3.819987 3.256588 2.280379 2.587863 3.589700 18 C 5.231239 4.616845 2.939627 3.082434 4.120966 19 O 5.574190 5.568484 4.153827 3.634268 4.733099 20 H 3.109622 4.008354 4.250861 3.989558 4.955411 21 H 3.964859 3.071422 2.498657 3.486694 4.355275 22 O 6.283607 5.274509 3.193560 3.727310 4.613013 23 O 5.302875 6.297810 5.635186 4.559470 5.612212 11 12 13 14 15 11 H 0.000000 12 C 2.185263 0.000000 13 H 2.912366 1.124785 0.000000 14 H 2.310362 1.118148 1.806332 0.000000 15 C 3.551023 3.090093 4.129024 2.703698 0.000000 16 C 3.367514 2.581420 3.584284 2.786057 1.503103 17 C 2.800414 3.003269 4.042524 3.364624 2.394592 18 C 2.704764 3.608727 4.711483 3.550437 2.291800 19 O 3.196010 3.639430 4.737284 3.198099 1.402695 20 H 4.452899 3.491877 4.365518 3.760580 2.170509 21 H 3.775086 3.976521 4.940840 4.442600 3.210073 22 O 3.105420 4.547394 5.597213 4.458010 3.410271 23 O 4.467875 3.751589 4.639814 3.122943 1.220856 16 17 18 19 20 16 C 0.000000 17 C 1.527166 0.000000 18 C 2.402473 1.498961 0.000000 19 O 2.389429 2.382218 1.402572 0.000000 20 H 1.118309 2.225912 3.208900 3.175447 0.000000 21 H 2.221139 1.119361 2.192671 3.190126 2.418042 22 O 3.614607 2.505206 1.220525 2.223056 4.375147 23 O 2.507725 3.606844 3.409621 2.222333 2.886505 21 22 23 21 H 0.000000 22 O 2.920026 0.000000 23 O 4.371228 4.423484 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314842 -0.672527 -0.768642 2 6 0 1.224315 -1.306795 0.019558 3 6 0 1.232248 1.313992 0.025053 4 6 0 2.316081 0.676325 -0.767807 5 1 0 1.213028 2.426694 -0.011008 6 1 0 3.018267 1.316512 -1.312799 7 1 0 3.016819 -1.306557 -1.322154 8 1 0 1.191360 -2.418619 -0.019412 9 6 0 1.141118 -0.760419 1.429633 10 1 0 2.029282 -1.127829 2.014509 11 1 0 0.225027 -1.154425 1.934012 12 6 0 1.140085 0.765610 1.432504 13 1 0 2.023051 1.134898 2.023386 14 1 0 0.219141 1.155929 1.932271 15 6 0 -1.469366 1.141813 -0.179299 16 6 0 -0.152275 0.772084 -0.802108 17 6 0 -0.151931 -0.755050 -0.812025 18 6 0 -1.455193 -1.149934 -0.185561 19 8 0 -2.186847 -0.009599 0.177106 20 1 0 -0.048751 1.227857 -1.818066 21 1 0 -0.009467 -1.189816 -1.833618 22 8 0 -1.995433 -2.220317 0.042698 23 8 0 -2.032384 2.203011 0.038325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702251 0.8576985 0.6524671 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7582737885 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.134391706376 A.U. after 13 cycles Convg = 0.3798D-08 -V/T = 0.9972 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 0.003785183 -0.003490417 0.000874238 2 6 -0.051933547 -0.016791808 -0.030363274 3 6 -0.053474294 0.017828027 -0.032240007 4 6 0.004972462 0.003145654 0.000316325 5 1 0.000818110 0.001533927 0.000776683 6 1 0.000606683 0.001398872 0.000477887 7 1 0.000924485 -0.000903983 -0.000411335 8 1 0.001163037 -0.001299676 0.001272403 9 6 0.003254160 -0.001582520 0.005028719 10 1 -0.001746366 0.000455729 -0.001073367 11 1 -0.000922991 0.000468090 -0.001817704 12 6 0.003514190 0.001784856 0.004890842 13 1 -0.001431494 -0.000155414 -0.001088250 14 1 -0.000964044 -0.000377091 -0.001424428 15 6 0.004484928 -0.000324918 0.001753511 16 6 0.040525259 -0.015847784 0.026077822 17 6 0.043772865 0.014588503 0.031902214 18 6 0.002674740 -0.001284322 0.001427316 19 8 -0.000562759 -0.000199687 0.000815233 20 1 -0.000065096 0.001751126 -0.002964337 21 1 -0.001306573 -0.001179148 -0.006021502 22 8 0.000727530 -0.001320609 0.000736677 23 8 0.001183533 0.001802594 0.001054334 ------------------------------------------------------------------- Cartesian Forces: Max 0.053474294 RMS 0.014295276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035174944 RMS 0.004789195 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.46D-03 DEPred=-5.22D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 5.47D-01 DXNew= 5.0454D+00 1.6424D+00 Trust test= 1.05D+00 RLast= 5.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00862 0.00925 0.01095 0.01217 Eigenvalues --- 0.01247 0.01565 0.01929 0.02306 0.02458 Eigenvalues --- 0.02980 0.03341 0.03812 0.04111 0.04261 Eigenvalues --- 0.04441 0.04681 0.04770 0.05534 0.05999 Eigenvalues --- 0.06522 0.07114 0.07412 0.07664 0.07732 Eigenvalues --- 0.07831 0.08019 0.08636 0.09862 0.10718 Eigenvalues --- 0.11301 0.11584 0.13211 0.14332 0.16725 Eigenvalues --- 0.18106 0.22599 0.24341 0.24989 0.25087 Eigenvalues --- 0.26226 0.26582 0.26960 0.29371 0.30579 Eigenvalues --- 0.30808 0.30929 0.31277 0.31414 0.31505 Eigenvalues --- 0.31552 0.31896 0.34554 0.34614 0.35194 Eigenvalues --- 0.37773 0.42944 0.48789 0.61129 0.97026 Eigenvalues --- 1.029171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.20543179D-03 EMin= 5.43377102D-03 Quartic linear search produced a step of 0.35814. Iteration 1 RMS(Cart)= 0.03702467 RMS(Int)= 0.00101171 Iteration 2 RMS(Cart)= 0.00095071 RMS(Int)= 0.00051690 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00051689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051689 Iteration 1 RMS(Cart)= 0.00003852 RMS(Int)= 0.00002289 Iteration 2 RMS(Cart)= 0.00001645 RMS(Int)= 0.00002553 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00002810 Iteration 4 RMS(Cart)= 0.00000316 RMS(Int)= 0.00002945 Iteration 5 RMS(Cart)= 0.00000145 RMS(Int)= 0.00003011 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00003043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81106 0.00316 0.00452 -0.01290 -0.00897 2.80209 R2 2.54896 -0.00626 0.00515 -0.00952 -0.00551 2.54345 R3 2.07108 -0.00094 0.00041 -0.00277 -0.00236 2.06871 R4 4.92932 -0.00310 0.03761 0.07160 0.10877 5.03808 R5 2.10326 -0.00133 0.00054 -0.00578 -0.00524 2.09801 R6 2.86202 -0.00261 0.00542 -0.00824 -0.00291 2.85911 R7 3.21254 -0.03517 0.00000 0.00000 0.00000 3.21254 R8 4.21293 -0.01408 0.01715 0.02701 0.04355 4.25648 R9 2.80924 0.00530 0.00262 -0.00958 -0.00670 2.80254 R10 2.10412 -0.00158 0.00093 -0.00698 -0.00605 2.09807 R11 2.85976 -0.00155 0.00455 -0.00492 -0.00014 2.85962 R12 3.21518 -0.03467 0.00000 0.00000 0.00000 3.21519 R13 4.24472 -0.01396 0.00176 0.01894 0.01999 4.26472 R14 2.07002 -0.00050 0.00158 -0.00187 -0.00029 2.06973 R15 4.66848 -0.01489 -0.00521 0.01533 0.01018 4.67865 R16 4.99962 0.00186 0.02401 0.05904 0.08328 5.08290 R17 2.12618 -0.00180 -0.00078 -0.00761 -0.00839 2.11779 R18 2.11182 0.00189 0.00279 0.00690 0.00969 2.12151 R19 2.88378 -0.00520 -0.00292 -0.00192 -0.00466 2.87912 R20 2.12554 -0.00160 -0.00078 -0.00677 -0.00755 2.11799 R21 2.11299 0.00151 0.00241 0.00556 0.00797 2.12096 R22 2.84045 -0.00458 0.00795 -0.01157 -0.00309 2.83736 R23 2.65071 -0.00002 0.00095 -0.00531 -0.00506 2.64565 R24 2.30708 -0.00220 0.00104 -0.00268 -0.00164 2.30544 R25 2.88593 -0.00162 -0.00314 -0.01228 -0.01340 2.87253 R26 2.11330 0.00748 0.00317 -0.01353 -0.00958 2.10372 R27 2.83262 -0.00320 0.00585 -0.00824 -0.00238 2.83024 R28 2.11529 0.00666 0.00555 -0.01856 -0.01225 2.10304 R29 2.65048 0.00066 0.00030 -0.00367 -0.00439 2.64608 R30 2.30646 -0.00155 0.00047 -0.00181 -0.00135 2.30511 A1 2.01167 -0.00120 0.00070 0.00201 0.00286 2.01453 A2 2.08345 0.00226 0.00803 -0.00300 0.00485 2.08831 A3 2.18736 -0.00114 -0.00880 0.00088 -0.00793 2.17944 A4 1.77152 0.00109 0.00267 -0.00737 -0.00446 1.76706 A5 1.82328 0.00108 0.00353 0.01344 0.01704 1.84032 A6 2.01428 -0.00111 -0.00275 -0.00903 -0.01208 2.00220 A7 1.96035 -0.00086 0.00287 -0.00855 -0.00568 1.95467 A8 1.76798 0.00341 -0.00088 0.01034 0.00967 1.77765 A9 1.97290 -0.00040 0.00224 0.00006 0.00233 1.97522 A10 1.85784 0.00124 0.01084 0.01120 0.02165 1.87949 A11 1.57772 -0.00113 0.00259 0.00863 0.01150 1.58922 A12 1.86907 -0.00177 -0.01332 -0.00057 -0.01351 1.85556 A13 2.38124 0.00093 -0.01472 -0.01216 -0.02703 2.35421 A14 2.00862 -0.00034 -0.00576 -0.00444 -0.00978 1.99885 A15 1.96600 -0.00259 0.00493 -0.01321 -0.00869 1.95730 A16 1.97273 -0.00022 0.00283 0.00138 0.00411 1.97683 A17 1.86346 0.00148 0.01748 0.00603 0.02318 1.88664 A18 1.57270 -0.00062 0.00291 0.00652 0.00986 1.58256 A19 1.86208 -0.00253 -0.01681 0.00167 -0.01481 1.84727 A20 2.36673 0.00024 -0.01600 -0.00684 -0.02318 2.34354 A21 2.01375 -0.00167 0.00514 0.00101 0.00619 2.01994 A22 2.19532 -0.00055 -0.01118 -0.00267 -0.01414 2.18118 A23 1.60864 -0.00031 -0.00060 0.00097 0.00069 1.60933 A24 1.77971 -0.00146 0.00611 -0.00321 0.00325 1.78296 A25 2.07375 0.00208 0.00595 0.00155 0.00769 2.08144 A26 2.22802 0.00291 0.00540 0.00212 0.00720 2.23522 A27 1.82724 0.00223 0.00108 0.00963 0.01106 1.83830 A28 1.89950 0.00009 0.00995 -0.00246 0.00694 1.90644 A29 1.91564 -0.00015 -0.01217 -0.00799 -0.02030 1.89534 A30 1.94180 -0.00088 0.00655 -0.00208 0.00410 1.94590 A31 1.87272 -0.00009 0.00174 0.00159 0.00373 1.87645 A32 1.90298 0.00176 0.00849 0.01162 0.01960 1.92257 A33 1.92961 -0.00066 -0.01343 -0.00042 -0.01400 1.91562 A34 1.93968 -0.00033 0.00183 0.00033 0.00210 1.94179 A35 1.89842 0.00007 0.00928 0.00262 0.01144 1.90986 A36 1.91703 -0.00033 -0.00808 -0.01213 -0.02070 1.89633 A37 1.90580 0.00134 0.01024 0.01040 0.02019 1.92599 A38 1.92887 -0.00071 -0.01339 -0.00210 -0.01590 1.91298 A39 1.87250 -0.00001 0.00129 0.00117 0.00295 1.87546 A40 1.93004 -0.00150 0.00205 0.00110 0.00387 1.93391 A41 2.33473 0.00067 -0.00067 -0.00088 -0.00216 2.33257 A42 2.01787 0.00082 -0.00133 0.00077 -0.00117 2.01670 A43 2.01891 -0.00660 -0.01907 -0.02457 -0.04320 1.97571 A44 1.89808 0.00197 0.00918 -0.00188 0.00684 1.90492 A45 2.64516 -0.00389 -0.01816 -0.03327 -0.05196 2.59319 A46 1.53189 -0.00142 0.00300 -0.00263 -0.00003 1.53186 A47 1.82230 0.00222 -0.00132 0.00350 0.00055 1.82285 A48 1.93616 -0.00156 -0.00272 0.00869 0.00643 1.94260 A49 1.98409 -0.00379 0.01600 -0.00528 0.01098 1.99507 A50 1.89817 0.00268 -0.00063 0.00213 0.00104 1.89920 A51 1.99756 -0.00587 -0.01940 -0.02528 -0.04543 1.95213 A52 1.83436 -0.00056 0.00075 -0.00270 -0.00209 1.83227 A53 1.97616 -0.00251 0.01444 0.00057 0.01493 1.99109 A54 1.97117 -0.00152 -0.00276 -0.00020 -0.00315 1.96802 A55 1.92562 -0.00044 0.00172 0.00330 0.00503 1.93065 A56 2.33787 0.00015 -0.00082 -0.00214 -0.00312 2.33476 A57 2.01946 0.00029 -0.00081 -0.00072 -0.00168 2.01778 A58 1.91225 0.00028 -0.00144 -0.00508 -0.00738 1.90487 A59 1.22788 -0.00828 -0.01577 -0.02508 -0.04092 1.18697 D1 3.09210 0.00027 0.00787 0.00525 0.01276 3.10487 D2 -0.89496 -0.00225 0.01138 -0.01195 -0.00088 -0.89584 D3 1.09387 -0.00280 -0.00330 -0.01047 -0.01356 1.08031 D4 -0.01147 0.00254 0.01041 0.00826 0.01852 0.00704 D5 2.28465 0.00001 0.01392 -0.00894 0.00488 2.28952 D6 -2.00970 -0.00054 -0.00076 -0.00747 -0.00781 -2.01751 D7 0.00475 -0.00264 0.00213 0.00318 0.00537 0.01012 D8 -3.10715 0.00275 0.00659 0.00757 0.01421 -3.09294 D9 -0.64025 0.00640 0.00327 0.00948 0.01279 -0.62747 D10 -1.04433 0.00413 0.00689 0.01623 0.02358 -1.02075 D11 3.10573 -0.00497 -0.00021 -0.00013 -0.00038 3.10535 D12 -0.00617 0.00041 0.00424 0.00427 0.00845 0.00229 D13 2.46073 0.00406 0.00093 0.00618 0.00703 2.46776 D14 2.05666 0.00179 0.00454 0.01292 0.01782 2.07447 D15 1.06069 -0.00675 -0.00227 -0.01230 -0.01483 1.04586 D16 -2.05121 -0.00136 0.00218 -0.00791 -0.00599 -2.05720 D17 0.41569 0.00229 -0.00113 -0.00600 -0.00742 0.40827 D18 0.01162 0.00002 0.00249 0.00075 0.00337 0.01499 D19 -1.21460 -0.00353 0.01039 -0.00325 0.00745 -1.20715 D20 2.77444 -0.00332 0.01733 -0.00711 0.01038 2.78482 D21 -1.23728 0.00233 -0.02995 -0.00890 -0.03889 -1.27617 D22 3.00123 0.00248 -0.03113 -0.00486 -0.03583 2.96540 D23 0.85987 0.00401 -0.00980 0.00261 -0.00717 0.85270 D24 1.07941 -0.00048 -0.02906 -0.03008 -0.05940 1.02001 D25 -0.96526 -0.00034 -0.03024 -0.02603 -0.05635 -1.02161 D26 -3.10662 0.00120 -0.00891 -0.01856 -0.02769 -3.13431 D27 3.11991 -0.00031 -0.02290 -0.01671 -0.04022 3.07968 D28 1.07523 -0.00017 -0.02408 -0.01267 -0.03717 1.03807 D29 -1.06612 0.00137 -0.00275 -0.00519 -0.00851 -1.07463 D30 3.12601 -0.00209 -0.03662 -0.02709 -0.06326 3.06275 D31 1.08133 -0.00194 -0.03780 -0.02304 -0.06020 1.02113 D32 -1.06002 -0.00040 -0.01647 -0.01557 -0.03154 -1.09157 D33 -1.02026 0.00030 0.00021 0.00469 0.00496 -1.01530 D34 -3.06528 0.00278 0.01226 0.02217 0.03375 -3.03154 D35 -3.13231 -0.00055 -0.00069 0.00541 0.00477 -3.12754 D36 1.10585 0.00193 0.01136 0.02289 0.03356 1.13941 D37 1.03598 0.00019 -0.00233 -0.00039 -0.00230 1.03367 D38 -1.00905 0.00267 0.00972 0.01709 0.02648 -0.98257 D39 -3.10031 0.00213 -0.00924 -0.00703 -0.01629 -3.11660 D40 0.01379 -0.00289 -0.01354 -0.01118 -0.02498 -0.01120 D41 0.88687 0.00537 -0.01275 0.00840 -0.00448 0.88239 D42 -2.28222 0.00034 -0.01705 0.00426 -0.01317 -2.29539 D43 -0.84825 -0.00407 0.01194 -0.01380 -0.00166 -0.84991 D44 1.25040 -0.00257 0.03120 0.00096 0.03249 1.28289 D45 -2.98821 -0.00272 0.03370 -0.00300 0.03080 -2.95740 D46 3.12117 -0.00088 0.01288 0.00399 0.01677 3.13794 D47 -1.06337 0.00062 0.03214 0.01875 0.05092 -1.01244 D48 0.98121 0.00047 0.03463 0.01480 0.04923 1.03045 D49 1.07833 -0.00097 0.00041 -0.00518 -0.00438 1.07395 D50 -3.10621 0.00053 0.01967 0.00958 0.02977 -3.07644 D51 -1.06163 0.00037 0.02217 0.00563 0.02808 -1.03354 D52 1.09803 0.00027 0.01978 -0.00249 0.01677 1.11480 D53 -3.08651 0.00177 0.03904 0.01227 0.05092 -3.03558 D54 -1.04193 0.00161 0.04154 0.00831 0.04924 -0.99269 D55 -1.12444 -0.00022 -0.01582 -0.01973 -0.03687 -1.16132 D56 3.11579 -0.00031 -0.00887 -0.00746 -0.01586 3.09993 D57 0.98954 -0.00104 -0.01167 -0.01401 -0.02776 0.96178 D58 -1.05341 -0.00113 -0.00471 -0.00174 -0.00675 -1.06016 D59 2.03282 -0.00093 -0.01763 -0.03058 -0.04671 1.98611 D60 -0.00589 0.00039 -0.00297 -0.00359 -0.00671 -0.01260 D61 -1.80338 0.00068 -0.03095 -0.03155 -0.06144 -1.86482 D62 2.44109 0.00199 -0.01628 -0.00456 -0.02144 2.41965 D63 0.76685 -0.00540 0.01962 0.00143 0.02185 0.78870 D64 -0.00689 -0.00007 -0.00071 0.00895 0.00834 0.00145 D65 -2.10116 -0.00082 -0.01943 -0.00123 -0.02083 -2.12199 D66 2.12621 -0.00121 -0.01956 -0.00771 -0.02709 2.09912 D67 2.08821 0.00063 0.02039 0.01215 0.03277 2.12097 D68 -0.00607 -0.00013 0.00167 0.00196 0.00360 -0.00247 D69 -2.06188 -0.00051 0.00153 -0.00452 -0.00266 -2.06454 D70 -2.14018 0.00119 0.01997 0.02087 0.04080 -2.09938 D71 2.04873 0.00044 0.00125 0.01068 0.01164 2.06036 D72 -0.00708 0.00005 0.00111 0.00420 0.00538 -0.00171 D73 -2.06719 -0.00055 -0.01532 0.00858 -0.00623 -2.07342 D74 -1.95370 0.00249 0.00092 0.02884 0.02793 -1.92577 D75 0.01776 -0.00029 -0.01587 -0.00524 -0.02108 -0.00333 D76 2.16169 -0.00435 0.00107 -0.00462 -0.00383 2.15786 D77 1.11247 -0.00035 -0.01700 -0.02655 -0.04276 1.06971 D78 1.22596 0.00269 -0.00077 -0.00629 -0.00861 1.21735 D79 -3.08577 -0.00009 -0.01755 -0.04037 -0.05762 3.13980 D80 -0.94183 -0.00415 -0.00061 -0.03976 -0.04037 -0.98220 D81 -0.01949 -0.00024 0.02799 0.00700 0.03460 0.01511 D82 3.09162 -0.00039 0.02934 0.03509 0.06386 -3.12771 D83 0.00886 0.00103 0.00364 0.00404 0.00775 0.01661 D84 2.15534 -0.00481 -0.01949 -0.02637 -0.04643 2.10891 D85 -1.96856 -0.00863 -0.01390 -0.02814 -0.04265 -2.01121 D86 0.53132 0.00239 0.00240 -0.00495 -0.00262 0.52870 D87 2.67780 -0.00345 -0.02074 -0.03537 -0.05680 2.62100 D88 -1.44610 -0.00727 -0.01515 -0.03714 -0.05302 -1.49911 D89 -2.15589 0.00650 0.02200 0.03215 0.05485 -2.10104 D90 -0.00941 0.00066 -0.00113 0.00173 0.00067 -0.00874 D91 2.14987 -0.00316 0.00446 -0.00004 0.00445 2.15433 D92 2.01491 0.00909 0.01741 0.02211 0.04023 2.05514 D93 -2.12179 0.00325 -0.00573 -0.00830 -0.01395 -2.13575 D94 0.03749 -0.00057 -0.00014 -0.01008 -0.01017 0.02732 D95 2.07969 -0.00125 0.00602 -0.01117 -0.00457 2.07512 D96 -1.08663 -0.00120 0.00989 0.01296 0.02334 -1.06329 D97 -0.00156 -0.00087 0.01781 0.00226 0.01997 0.01841 D98 3.11531 -0.00082 0.02168 0.02640 0.04787 -3.12000 D99 -2.16401 0.00357 0.00105 0.00354 0.00474 -2.15927 D100 0.95285 0.00362 0.00492 0.02767 0.03264 0.98550 D101 1.49196 0.00323 0.00352 0.01878 0.02360 1.51556 D102 -2.70896 -0.00043 0.01279 0.01552 0.02945 -2.67951 D103 0.01297 0.00071 -0.02871 -0.00576 -0.03407 -0.02110 D104 -3.10887 0.00067 -0.03179 -0.02501 -0.05637 3.11795 Item Value Threshold Converged? Maximum Force 0.005510 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.243267 0.001800 NO RMS Displacement 0.037343 0.001200 NO Predicted change in Energy=-1.597781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888967 -0.290720 0.175090 2 6 0 2.982847 0.348627 -1.159496 3 6 0 2.937469 -2.277458 -1.164626 4 6 0 2.858898 -1.636310 0.170353 5 1 0 2.885884 -3.386372 -1.147062 6 1 0 2.747992 -2.264905 1.060379 7 1 0 2.808039 0.334004 1.070398 8 1 0 2.969881 1.458669 -1.144424 9 6 0 4.116473 -0.222393 -1.982859 10 1 0 5.092248 0.147381 -1.574124 11 1 0 4.023677 0.160610 -3.034073 12 6 0 4.092027 -1.745760 -1.985724 13 1 0 5.055225 -2.151811 -1.581316 14 1 0 3.985235 -2.118717 -3.038911 15 6 0 1.439850 -2.052557 -3.371081 16 6 0 1.526354 -1.694582 -1.915481 17 6 0 1.544509 -0.174701 -1.899308 18 6 0 1.480138 0.228613 -3.340245 19 8 0 1.403576 -0.900174 -4.165274 20 1 0 0.690925 -2.149095 -1.336876 21 1 0 0.735031 0.282603 -1.287656 22 8 0 1.483878 1.303668 -3.916597 23 8 0 1.395126 -3.110616 -3.976786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482801 0.000000 3 C 2.396732 2.626482 0.000000 4 C 1.345935 2.392454 1.483042 0.000000 5 H 3.366179 3.736278 1.110252 2.190669 0.000000 6 H 2.168183 3.437084 2.233093 1.095252 2.479819 7 H 1.094717 2.236783 3.439741 2.166750 4.331788 8 H 2.192721 1.110220 3.736322 3.364498 4.845770 9 C 2.483583 1.512976 2.506561 2.866527 3.496236 10 H 2.847127 2.159164 3.269649 3.348523 4.187820 11 H 3.433656 2.152374 3.258658 3.854085 4.175699 12 C 2.869428 2.509859 1.513245 2.486213 2.202213 13 H 3.352805 3.274885 2.162015 2.856210 2.533527 14 H 3.856576 3.259565 2.153127 3.435218 2.528757 15 C 4.216556 3.610766 2.676170 3.837801 2.969232 16 C 2.863220 2.620608 1.701403 2.475837 2.302378 17 C 2.474703 1.700003 2.627105 2.854368 3.560898 18 C 3.822576 2.651076 3.624572 4.207519 4.455815 19 O 4.627805 3.617775 3.640553 4.632226 4.181868 20 H 3.251306 3.394552 2.256791 2.689757 2.526802 21 H 2.666039 2.252434 3.379316 3.212293 4.255269 22 O 4.610667 3.280338 4.744548 5.218938 5.624271 23 O 5.236550 4.735435 3.313792 4.638423 3.210255 6 7 8 9 10 6 H 0.000000 7 H 2.599622 0.000000 8 H 4.333058 2.489277 0.000000 9 C 3.912274 3.368078 2.200822 0.000000 10 H 4.272618 3.499419 2.531514 1.120685 0.000000 11 H 4.926969 4.284218 2.523136 1.122655 1.809274 12 C 3.369671 3.913301 3.497909 1.523566 2.180330 13 H 3.509226 4.273255 4.192267 2.182921 2.299501 14 H 4.284428 4.928291 4.173453 2.174514 2.916553 15 C 4.625383 5.224400 4.430317 3.527176 4.626964 16 C 3.267018 3.830581 3.552645 2.980032 4.028021 17 C 3.817993 3.267177 2.295524 2.573762 3.577141 18 C 5.214458 4.607407 2.924723 2.999360 4.021582 19 O 5.565733 5.559493 4.140408 3.547129 4.627929 20 H 3.160975 4.054987 4.271609 3.982945 4.970084 21 H 4.006878 3.140131 2.529467 3.488907 4.368717 22 O 6.253238 5.250121 3.149155 3.605380 4.454719 23 O 5.283796 6.271826 5.601830 4.441093 5.482339 11 12 13 14 15 11 H 0.000000 12 C 2.176684 0.000000 13 H 2.919226 1.120791 0.000000 14 H 2.279656 1.122365 1.808469 0.000000 15 C 3.418749 3.007887 4.035350 2.567820 0.000000 16 C 3.305995 2.567145 3.574025 2.736435 1.501467 17 C 2.747071 2.994252 4.041684 3.321902 2.388182 18 C 2.562802 3.543281 4.641282 3.446196 2.281734 19 O 3.044635 3.562755 4.645210 3.068957 1.400016 20 H 4.395731 3.485854 4.371141 3.708143 2.169839 21 H 3.725593 3.983840 4.967563 4.404208 3.207865 22 O 2.921645 4.453058 5.490755 4.328953 3.400555 23 O 4.301035 3.619452 4.478159 2.927821 1.219987 16 17 18 19 20 16 C 0.000000 17 C 1.520075 0.000000 18 C 2.393902 1.497700 0.000000 19 O 2.389085 2.383437 1.400247 0.000000 20 H 1.113242 2.223324 3.207779 3.172934 0.000000 21 H 2.220273 1.112878 2.184313 3.182231 2.432596 22 O 3.604965 2.501741 1.219811 2.219281 4.382387 23 O 2.504267 3.599699 3.400421 2.218481 2.896472 21 22 23 21 H 0.000000 22 O 2.917992 0.000000 23 O 4.379621 4.415587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330283 -0.684192 -0.698228 2 6 0 1.201772 -1.310890 0.031436 3 6 0 1.220497 1.315494 0.018679 4 6 0 2.334701 0.661687 -0.709675 5 1 0 1.229728 2.424862 -0.024637 6 1 0 3.067145 1.282607 -1.236517 7 1 0 3.060335 -1.316901 -1.213115 8 1 0 1.189365 -2.420664 0.002483 9 6 0 1.048964 -0.750040 1.428288 10 1 0 1.876671 -1.140188 2.075296 11 1 0 0.080509 -1.120346 1.858778 12 6 0 1.060842 0.773469 1.422470 13 1 0 1.892036 1.159250 2.067809 14 1 0 0.096888 1.159228 1.848718 15 6 0 -1.440173 1.138672 -0.208154 16 6 0 -0.135092 0.763981 -0.849067 17 6 0 -0.138389 -0.756078 -0.855221 18 6 0 -1.433017 -1.143051 -0.209235 19 8 0 -2.170200 -0.004513 0.138595 20 1 0 -0.031902 1.226118 -1.856584 21 1 0 -0.009453 -1.206360 -1.864735 22 8 0 -1.952211 -2.211882 0.066403 23 8 0 -1.971795 2.203656 0.059344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2766577 0.8800210 0.6650950 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7314916721 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.136187166081 A.U. after 13 cycles Convg = 0.3198D-08 -V/T = 0.9971 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 0.001879661 -0.001535068 0.003242559 2 6 -0.051364590 -0.017610966 -0.026669368 3 6 -0.051301281 0.020988585 -0.028574529 4 6 0.002902142 0.000194540 0.003748383 5 1 -0.000562366 -0.000198759 -0.000948999 6 1 0.001075441 0.000144279 0.000380924 7 1 0.000978527 0.000277762 0.000311935 8 1 -0.000184010 0.000467931 -0.000526002 9 6 0.002371472 0.000500810 -0.000717181 10 1 0.000065163 -0.000141054 0.000034839 11 1 0.001078322 0.000267462 -0.000235158 12 6 0.001826141 -0.000279646 -0.000412953 13 1 -0.000165220 0.000410812 0.000174754 14 1 0.000988218 -0.000639798 -0.000354465 15 6 0.003814693 -0.002770843 0.000558992 16 6 0.042415748 -0.021227471 0.025656407 17 6 0.047059345 0.018566939 0.029308230 18 6 0.001489279 0.001599385 -0.000558294 19 8 -0.000127220 -0.000004534 -0.000677052 20 1 -0.001401646 0.000906724 -0.000816767 21 1 -0.001979208 -0.000209207 -0.002353184 22 8 -0.000421257 0.001296509 -0.000382037 23 8 -0.000437352 -0.001004391 -0.000191035 ------------------------------------------------------------------- Cartesian Forces: Max 0.051364590 RMS 0.014231667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034186115 RMS 0.004581972 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.80D-03 DEPred=-1.60D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D+00 1.0930D+00 Trust test= 1.12D+00 RLast= 3.64D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.00914 0.00938 0.01098 0.01232 Eigenvalues --- 0.01326 0.01564 0.01919 0.02357 0.02474 Eigenvalues --- 0.02682 0.03321 0.03936 0.04093 0.04190 Eigenvalues --- 0.04450 0.04691 0.04863 0.05498 0.05958 Eigenvalues --- 0.06288 0.06814 0.07391 0.07531 0.07658 Eigenvalues --- 0.07763 0.07936 0.08754 0.09607 0.10913 Eigenvalues --- 0.11188 0.11605 0.13251 0.14071 0.16792 Eigenvalues --- 0.18199 0.22584 0.24395 0.24999 0.25086 Eigenvalues --- 0.26169 0.26370 0.26804 0.29372 0.30521 Eigenvalues --- 0.30808 0.30956 0.31301 0.31496 0.31548 Eigenvalues --- 0.31599 0.32333 0.34549 0.34662 0.35643 Eigenvalues --- 0.38594 0.42921 0.49222 0.62282 0.97022 Eigenvalues --- 1.035161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03289359D-03 EMin= 5.44161015D-03 Quartic linear search produced a step of 0.18453. Iteration 1 RMS(Cart)= 0.01262856 RMS(Int)= 0.00023436 Iteration 2 RMS(Cart)= 0.00018668 RMS(Int)= 0.00014947 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014947 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00001022 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00001095 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80209 0.00592 -0.00166 0.00942 0.00759 2.80968 R2 2.54345 -0.00238 -0.00102 -0.00123 -0.00254 2.54091 R3 2.06871 0.00034 -0.00044 0.00074 0.00030 2.06901 R4 5.03808 -0.00341 0.02007 0.05171 0.07162 5.10970 R5 2.09801 0.00046 -0.00097 0.00096 -0.00001 2.09800 R6 2.85911 0.00133 -0.00054 0.01087 0.01032 2.86943 R7 3.21254 -0.03419 0.00000 0.00000 0.00000 3.21254 R8 4.25648 -0.01347 0.00804 0.01601 0.02386 4.28035 R9 2.80254 0.00721 -0.00124 0.00610 0.00490 2.80744 R10 2.09807 0.00021 -0.00112 -0.00014 -0.00125 2.09682 R11 2.85962 0.00144 -0.00003 0.00981 0.00984 2.86946 R12 3.21519 -0.03358 0.00000 0.00000 0.00000 3.21518 R13 4.26472 -0.01309 0.00369 0.01221 0.01586 4.28058 R14 2.06973 0.00012 -0.00005 0.00032 0.00027 2.06999 R15 4.67865 -0.01323 0.00188 0.02033 0.02229 4.70094 R16 5.08290 0.00122 0.01537 0.03790 0.05343 5.13633 R17 2.11779 0.00002 -0.00155 -0.00119 -0.00274 2.11505 R18 2.12151 0.00022 0.00179 0.00226 0.00405 2.12556 R19 2.87912 -0.00314 -0.00086 -0.00021 -0.00103 2.87810 R20 2.11799 -0.00023 -0.00139 -0.00201 -0.00341 2.11458 R21 2.12096 0.00045 0.00147 0.00286 0.00433 2.12529 R22 2.83736 -0.00050 -0.00057 0.00046 0.00009 2.83745 R23 2.64565 0.00329 -0.00093 0.00489 0.00370 2.64935 R24 2.30544 0.00098 -0.00030 0.00125 0.00095 2.30639 R25 2.87253 0.00508 -0.00247 0.00084 -0.00101 2.87152 R26 2.10372 0.00897 -0.00177 -0.00316 -0.00491 2.09881 R27 2.83024 0.00115 -0.00044 0.00602 0.00558 2.83582 R28 2.10304 0.00946 -0.00226 -0.00417 -0.00626 2.09678 R29 2.64608 0.00353 -0.00081 0.00538 0.00419 2.65028 R30 2.30511 0.00132 -0.00025 0.00164 0.00139 2.30650 A1 2.01453 -0.00164 0.00053 -0.00135 -0.00081 2.01371 A2 2.08831 0.00223 0.00090 -0.00079 0.00011 2.08841 A3 2.17944 -0.00067 -0.00146 0.00256 0.00104 2.18047 A4 1.76706 0.00149 -0.00082 -0.00188 -0.00264 1.76442 A5 1.84032 0.00044 0.00314 0.01633 0.01942 1.85973 A6 2.00220 -0.00108 -0.00223 0.00090 -0.00149 2.00071 A7 1.95467 -0.00016 -0.00105 -0.01165 -0.01280 1.94186 A8 1.77765 0.00315 0.00178 0.00701 0.00889 1.78654 A9 1.97522 -0.00070 0.00043 -0.00357 -0.00318 1.97205 A10 1.87949 0.00060 0.00400 0.00090 0.00479 1.88428 A11 1.58922 -0.00176 0.00212 0.00066 0.00283 1.59206 A12 1.85556 -0.00138 -0.00249 0.00922 0.00687 1.86243 A13 2.35421 0.00183 -0.00499 0.00426 -0.00069 2.35353 A14 1.99885 -0.00063 -0.00180 0.00206 0.00032 1.99916 A15 1.95730 -0.00153 -0.00160 -0.01282 -0.01466 1.94265 A16 1.97683 -0.00060 0.00076 -0.00336 -0.00268 1.97415 A17 1.88664 0.00059 0.00428 -0.00336 0.00085 1.88749 A18 1.58256 -0.00130 0.00182 0.00012 0.00200 1.58456 A19 1.84727 -0.00184 -0.00273 0.01195 0.00931 1.85658 A20 2.34354 0.00113 -0.00428 0.00838 0.00411 2.34766 A21 2.01994 -0.00210 0.00114 -0.00143 -0.00023 2.01971 A22 2.18118 -0.00036 -0.00261 0.00062 -0.00217 2.17901 A23 1.60933 0.00013 0.00013 0.00076 0.00100 1.61032 A24 1.78296 -0.00092 0.00060 -0.00224 -0.00152 1.78143 A25 2.08144 0.00230 0.00142 0.00103 0.00256 2.08400 A26 2.23522 0.00245 0.00133 0.00703 0.00835 2.24357 A27 1.83830 0.00155 0.00204 0.01238 0.01447 1.85278 A28 1.90644 0.00022 0.00128 -0.00171 -0.00047 1.90597 A29 1.89534 0.00094 -0.00375 0.00806 0.00432 1.89966 A30 1.94590 -0.00126 0.00076 -0.00275 -0.00208 1.94382 A31 1.87645 -0.00047 0.00069 -0.00392 -0.00322 1.87323 A32 1.92257 0.00133 0.00362 -0.00117 0.00240 1.92497 A33 1.91562 -0.00074 -0.00258 0.00158 -0.00097 1.91464 A34 1.94179 -0.00027 0.00039 -0.00059 -0.00022 1.94157 A35 1.90986 -0.00015 0.00211 -0.00301 -0.00093 1.90894 A36 1.89633 0.00057 -0.00382 0.00649 0.00262 1.89895 A37 1.92599 0.00085 0.00373 -0.00324 0.00043 1.92642 A38 1.91298 -0.00076 -0.00293 0.00368 0.00074 1.91371 A39 1.87546 -0.00025 0.00054 -0.00328 -0.00269 1.87276 A40 1.93391 -0.00208 0.00071 -0.00489 -0.00391 1.93000 A41 2.33257 0.00068 -0.00040 0.00072 0.00006 2.33262 A42 2.01670 0.00140 -0.00022 0.00414 0.00365 2.02036 A43 1.97571 -0.00506 -0.00797 -0.02344 -0.03129 1.94442 A44 1.90492 0.00118 0.00126 -0.00226 -0.00112 1.90380 A45 2.59319 -0.00211 -0.00959 -0.02725 -0.03697 2.55623 A46 1.53186 -0.00164 -0.00001 -0.00072 -0.00086 1.53100 A47 1.82285 0.00167 0.00010 0.00549 0.00495 1.82779 A48 1.94260 -0.00128 0.00119 0.01140 0.01292 1.95552 A49 1.99507 -0.00368 0.00203 -0.00217 -0.00018 1.99489 A50 1.89920 0.00235 0.00019 0.00147 0.00151 1.90072 A51 1.95213 -0.00457 -0.00838 -0.01601 -0.02466 1.92747 A52 1.83227 -0.00028 -0.00039 -0.00145 -0.00178 1.83049 A53 1.99109 -0.00288 0.00275 0.00138 0.00402 1.99510 A54 1.96802 -0.00138 -0.00058 0.00146 0.00088 1.96891 A55 1.93065 -0.00158 0.00093 -0.00291 -0.00201 1.92865 A56 2.33476 0.00050 -0.00058 0.00001 -0.00067 2.33408 A57 2.01778 0.00108 -0.00031 0.00297 0.00255 2.02033 A58 1.90487 0.00229 -0.00136 0.00336 0.00173 1.90660 A59 1.18697 -0.00700 -0.00755 -0.01268 -0.02032 1.16664 D1 3.10487 0.00003 0.00236 0.00076 0.00302 3.10789 D2 -0.89584 -0.00214 -0.00016 -0.01468 -0.01488 -0.91072 D3 1.08031 -0.00212 -0.00250 -0.00503 -0.00750 1.07281 D4 0.00704 0.00200 0.00342 -0.00924 -0.00587 0.00118 D5 2.28952 -0.00017 0.00090 -0.02468 -0.02377 2.26576 D6 -2.01751 -0.00016 -0.00144 -0.01503 -0.01639 -2.03391 D7 0.01012 -0.00245 0.00099 0.00003 0.00106 0.01118 D8 -3.09294 0.00243 0.00262 -0.00668 -0.00401 -3.09695 D9 -0.62747 0.00601 0.00236 0.00558 0.00798 -0.61949 D10 -1.02075 0.00349 0.00435 0.00866 0.01311 -1.00764 D11 3.10535 -0.00445 -0.00007 0.01052 0.01045 3.11580 D12 0.00229 0.00043 0.00156 0.00381 0.00538 0.00766 D13 2.46776 0.00401 0.00130 0.01607 0.01737 2.48513 D14 2.07447 0.00148 0.00329 0.01915 0.02250 2.09698 D15 1.04586 -0.00598 -0.00274 -0.01148 -0.01424 1.03162 D16 -2.05720 -0.00110 -0.00111 -0.01819 -0.01931 -2.07651 D17 0.40827 0.00248 -0.00137 -0.00593 -0.00732 0.40095 D18 0.01499 -0.00005 0.00062 -0.00285 -0.00219 0.01280 D19 -1.20715 -0.00344 0.00138 0.00253 0.00398 -1.20317 D20 2.78482 -0.00370 0.00191 -0.00768 -0.00580 2.77901 D21 -1.27617 0.00293 -0.00718 0.01545 0.00826 -1.26791 D22 2.96540 0.00284 -0.00661 0.01656 0.00994 2.97534 D23 0.85270 0.00393 -0.00132 0.01100 0.00961 0.86231 D24 1.02001 0.00060 -0.01096 0.00262 -0.00836 1.01165 D25 -1.02161 0.00051 -0.01040 0.00373 -0.00668 -1.02829 D26 -3.13431 0.00160 -0.00511 -0.00183 -0.00702 -3.14132 D27 3.07968 0.00005 -0.00742 0.00764 0.00013 3.07982 D28 1.03807 -0.00004 -0.00686 0.00875 0.00181 1.03988 D29 -1.07463 0.00105 -0.00157 0.00318 0.00148 -1.07316 D30 3.06275 -0.00157 -0.01167 0.00320 -0.00840 3.05435 D31 1.02113 -0.00166 -0.01111 0.00432 -0.00672 1.01442 D32 -1.09157 -0.00057 -0.00582 -0.00125 -0.00706 -1.09862 D33 -1.01530 -0.00001 0.00092 0.00366 0.00458 -1.01071 D34 -3.03154 0.00150 0.00623 0.01364 0.01961 -3.01193 D35 -3.12754 -0.00062 0.00088 -0.00125 -0.00034 -3.12788 D36 1.13941 0.00089 0.00619 0.00873 0.01469 1.15409 D37 1.03367 0.00066 -0.00043 -0.00264 -0.00305 1.03062 D38 -0.98257 0.00217 0.00489 0.00734 0.01198 -0.97059 D39 -3.11660 0.00217 -0.00301 0.00059 -0.00247 -3.11907 D40 -0.01120 -0.00247 -0.00461 0.00689 0.00220 -0.00900 D41 0.88239 0.00509 -0.00083 0.01577 0.01483 0.89722 D42 -2.29539 0.00045 -0.00243 0.02207 0.01950 -2.27590 D43 -0.84991 -0.00413 -0.00031 -0.01723 -0.01740 -0.86732 D44 1.28289 -0.00334 0.00600 -0.02375 -0.01764 1.26525 D45 -2.95740 -0.00339 0.00568 -0.02568 -0.01990 -2.97730 D46 3.13794 -0.00125 0.00309 -0.00508 -0.00201 3.13592 D47 -1.01244 -0.00046 0.00940 -0.01160 -0.00225 -1.01469 D48 1.03045 -0.00051 0.00909 -0.01353 -0.00451 1.02594 D49 1.07395 -0.00045 -0.00081 -0.00678 -0.00754 1.06641 D50 -3.07644 0.00034 0.00549 -0.01330 -0.00777 -3.08421 D51 -1.03354 0.00029 0.00518 -0.01522 -0.01003 -1.04357 D52 1.11480 0.00066 0.00309 -0.00891 -0.00584 1.10896 D53 -3.03558 0.00145 0.00940 -0.01543 -0.00607 -3.04165 D54 -0.99269 0.00139 0.00909 -0.01736 -0.00833 -1.00102 D55 -1.16132 0.00019 -0.00680 -0.00451 -0.01161 -1.17293 D56 3.09993 0.00035 -0.00293 0.00404 0.00114 3.10107 D57 0.96178 -0.00124 -0.00512 -0.00359 -0.00908 0.95270 D58 -1.06016 -0.00108 -0.00125 0.00496 0.00367 -1.05649 D59 1.98611 -0.00030 -0.00862 -0.00819 -0.01628 1.96983 D60 -0.01260 0.00069 -0.00124 0.00105 -0.00026 -0.01286 D61 -1.86482 0.00166 -0.01134 0.00058 -0.01029 -1.87511 D62 2.41965 0.00265 -0.00396 0.00982 0.00573 2.42538 D63 0.78870 -0.00647 0.00403 -0.00311 0.00110 0.78980 D64 0.00145 -0.00012 0.00154 0.00360 0.00517 0.00662 D65 -2.12199 -0.00034 -0.00384 0.01003 0.00620 -2.11579 D66 2.09912 -0.00008 -0.00500 0.01374 0.00879 2.10791 D67 2.12097 0.00022 0.00605 -0.00123 0.00483 2.12580 D68 -0.00247 0.00001 0.00066 0.00521 0.00586 0.00339 D69 -2.06454 0.00027 -0.00049 0.00892 0.00845 -2.05609 D70 -2.09938 0.00000 0.00753 -0.00578 0.00175 -2.09763 D71 2.06036 -0.00021 0.00215 0.00065 0.00278 2.06314 D72 -0.00171 0.00004 0.00099 0.00437 0.00536 0.00365 D73 -2.07342 -0.00005 -0.00115 -0.00724 -0.00828 -2.08170 D74 -1.92577 0.00200 0.00515 -0.00360 0.00104 -1.92473 D75 -0.00333 -0.00023 -0.00389 -0.01887 -0.02274 -0.02607 D76 2.15786 -0.00435 -0.00071 -0.01146 -0.01217 2.14569 D77 1.06971 0.00060 -0.00789 0.02105 0.01333 1.08304 D78 1.21735 0.00264 -0.00159 0.02469 0.02265 1.24001 D79 3.13980 0.00041 -0.01063 0.00943 -0.00113 3.13867 D80 -0.98220 -0.00371 -0.00745 0.01683 0.00944 -0.97276 D81 0.01511 -0.00042 0.00639 0.02483 0.03111 0.04623 D82 -3.12771 -0.00094 0.01178 0.00213 0.01375 -3.11396 D83 0.01661 0.00065 0.00143 -0.00072 0.00076 0.01737 D84 2.10891 -0.00366 -0.00857 -0.01951 -0.02822 2.08069 D85 -2.01121 -0.00739 -0.00787 -0.01785 -0.02588 -2.03708 D86 0.52870 0.00262 -0.00048 -0.00331 -0.00382 0.52488 D87 2.62100 -0.00169 -0.01048 -0.02210 -0.03280 2.58820 D88 -1.49911 -0.00542 -0.00978 -0.02044 -0.03046 -1.52958 D89 -2.10104 0.00506 0.01012 0.02491 0.03527 -2.06578 D90 -0.00874 0.00075 0.00012 0.00612 0.00629 -0.00246 D91 2.15433 -0.00299 0.00082 0.00778 0.00863 2.16295 D92 2.05514 0.00763 0.00742 0.00820 0.01577 2.07091 D93 -2.13575 0.00332 -0.00258 -0.01059 -0.01321 -2.14896 D94 0.02732 -0.00041 -0.00188 -0.00893 -0.01087 0.01646 D95 2.07512 -0.00079 -0.00084 0.00091 0.00026 2.07538 D96 -1.06329 -0.00125 0.00431 -0.02609 -0.02161 -1.08490 D97 0.01841 -0.00109 0.00368 0.00824 0.01187 0.03028 D98 -3.12000 -0.00154 0.00883 -0.01875 -0.01000 -3.13001 D99 -2.15927 0.00355 0.00087 0.00663 0.00755 -2.15173 D100 0.98550 0.00310 0.00602 -0.02036 -0.01432 0.97118 D101 1.51556 0.00205 0.00436 0.00862 0.01323 1.52879 D102 -2.67951 -0.00148 0.00543 0.00882 0.01452 -2.66499 D103 -0.02110 0.00094 -0.00629 -0.02056 -0.02678 -0.04788 D104 3.11795 0.00130 -0.01040 0.00105 -0.00924 3.10871 Item Value Threshold Converged? Maximum Force 0.003004 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.069011 0.001800 NO RMS Displacement 0.012663 0.001200 NO Predicted change in Energy=-5.910937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899244 -0.293512 0.177639 2 6 0 2.969414 0.349064 -1.161316 3 6 0 2.920979 -2.277075 -1.169161 4 6 0 2.866903 -1.637698 0.170758 5 1 0 2.870426 -3.385400 -1.153366 6 1 0 2.775114 -2.266156 1.063228 7 1 0 2.844559 0.330324 1.075742 8 1 0 2.961555 1.459097 -1.142840 9 6 0 4.108317 -0.222278 -1.987223 10 1 0 5.081771 0.150239 -1.579416 11 1 0 4.019087 0.158764 -3.041743 12 6 0 4.083980 -1.745107 -1.987779 13 1 0 5.042886 -2.150238 -1.577287 14 1 0 3.986486 -2.121361 -3.043135 15 6 0 1.459642 -2.055690 -3.366815 16 6 0 1.505540 -1.692615 -1.910583 17 6 0 1.525965 -0.173326 -1.891777 18 6 0 1.493991 0.230400 -3.336748 19 8 0 1.418079 -0.901416 -4.161456 20 1 0 0.666191 -2.145477 -1.341427 21 1 0 0.709346 0.287180 -1.298310 22 8 0 1.503484 1.306542 -3.912559 23 8 0 1.431289 -3.116257 -3.970125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486819 0.000000 3 C 2.397679 2.626598 0.000000 4 C 1.344592 2.394192 1.485635 0.000000 5 H 3.366329 3.735784 1.109589 2.192665 0.000000 6 H 2.165871 3.438856 2.237177 1.095394 2.484971 7 H 1.094875 2.240619 3.441506 2.166243 4.333151 8 H 2.195265 1.110215 3.736486 3.365210 4.845366 9 C 2.480637 1.518438 2.510217 2.863810 3.497575 10 H 2.836826 2.162497 3.275544 3.341477 4.191934 11 H 3.438463 2.161951 3.262777 3.856808 4.176899 12 C 2.863523 2.512141 1.518452 2.480342 2.204431 13 H 3.335026 3.273963 2.164520 2.837827 2.534741 14 H 3.859600 3.267825 2.161326 3.437514 2.532707 15 C 4.211992 3.595341 2.648433 3.830081 2.942413 16 C 2.874121 2.621599 1.701401 2.487630 2.302566 17 C 2.486529 1.700003 2.625642 2.862962 3.559529 18 C 3.821012 2.631246 3.608623 4.204435 4.442492 19 O 4.625056 3.601552 3.620079 4.627017 4.162703 20 H 3.274731 3.400002 2.265185 2.718029 2.536027 21 H 2.703938 2.265062 3.388717 3.243203 4.263698 22 O 4.608475 3.261142 4.730521 5.215452 5.612129 23 O 5.227497 4.718441 3.281584 4.625368 3.174537 6 7 8 9 10 6 H 0.000000 7 H 2.597439 0.000000 8 H 4.333475 2.491972 0.000000 9 C 3.906421 3.359198 2.203422 0.000000 10 H 4.259484 3.476696 2.529629 1.119236 0.000000 11 H 4.927321 4.285165 2.532800 1.124796 1.807698 12 C 3.360546 3.902402 3.498669 1.523023 2.180524 13 H 3.482607 4.245515 4.189032 2.181398 2.300807 14 H 4.283761 4.927465 4.181063 2.176307 2.915869 15 C 4.626018 5.229471 4.422164 3.504304 4.602253 16 C 3.283948 3.847518 3.555658 2.990353 4.036733 17 C 3.830453 3.286111 2.299268 2.584578 3.584134 18 C 5.218607 4.615635 2.911473 2.976715 3.995849 19 O 5.567889 5.565993 4.131148 3.525038 4.603862 20 H 3.200701 4.088715 4.277978 3.995495 4.982399 21 H 4.045217 3.193292 2.543620 3.505303 4.383592 22 O 6.256170 5.256865 3.133782 3.581809 4.425464 23 O 5.278558 6.271924 5.591880 4.412877 5.450826 11 12 13 14 15 11 H 0.000000 12 C 2.177102 0.000000 13 H 2.919638 1.118988 0.000000 14 H 2.280359 1.124655 1.807076 0.000000 15 C 3.400035 2.980831 4.006368 2.548336 0.000000 16 C 3.320399 2.580130 3.582363 2.760723 1.501513 17 C 2.765567 3.003856 4.046704 3.342847 2.392368 18 C 2.543280 3.525676 4.621450 3.439407 2.286546 19 O 3.023736 3.541711 4.623495 3.055425 1.401974 20 H 4.409367 3.501336 4.383049 3.731052 2.177113 21 H 3.743052 3.999214 4.979800 4.425509 3.214140 22 O 2.898961 4.435797 5.470849 4.321078 3.406517 23 O 4.276020 3.584204 4.438749 2.894504 1.220487 16 17 18 19 20 16 C 0.000000 17 C 1.519543 0.000000 18 C 2.394174 1.500652 0.000000 19 O 2.387484 2.386042 1.402467 0.000000 20 H 1.110643 2.220693 3.211129 3.172631 0.000000 21 H 2.219998 1.109566 2.184976 3.180043 2.433422 22 O 3.605947 2.504810 1.220545 2.223583 4.384999 23 O 2.504792 3.604071 3.406642 2.223129 2.904796 21 22 23 21 H 0.000000 22 O 2.916171 0.000000 23 O 4.386705 4.423762 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337560 -0.687368 -0.676637 2 6 0 1.188177 -1.313242 0.028936 3 6 0 1.207468 1.313206 0.008536 4 6 0 2.341271 0.657128 -0.692295 5 1 0 1.217741 2.421867 -0.035670 6 1 0 3.089364 1.275096 -1.200586 7 1 0 3.084891 -1.322080 -1.163863 8 1 0 1.179565 -2.423174 0.005430 9 6 0 1.028032 -0.748449 1.429299 10 1 0 1.849106 -1.141063 2.080745 11 1 0 0.055206 -1.114164 1.859450 12 6 0 1.044528 0.774449 1.418816 13 1 0 1.875594 1.159512 2.061614 14 1 0 0.081273 1.166013 1.847380 15 6 0 -1.426708 1.143035 -0.206758 16 6 0 -0.137533 0.760151 -0.874566 17 6 0 -0.139892 -0.759389 -0.876319 18 6 0 -1.426959 -1.143510 -0.207093 19 8 0 -2.163735 0.000096 0.133847 20 1 0 -0.037571 1.218184 -1.881414 21 1 0 -0.024910 -1.215205 -1.881381 22 8 0 -1.946369 -2.211993 0.072709 23 8 0 -1.948137 2.211767 0.068041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2739773 0.8856406 0.6678469 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9135540971 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.136905426147 A.U. after 12 cycles Convg = 0.4239D-08 -V/T = 0.9971 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 0.001222179 0.001208658 0.000225199 2 6 -0.048638422 -0.020174827 -0.023742838 3 6 -0.048259085 0.023331402 -0.025936671 4 6 0.001683915 -0.001788763 0.002018691 5 1 -0.000825174 -0.000392352 -0.001002065 6 1 0.001027842 -0.000087671 0.000032728 7 1 0.000702000 0.000255846 -0.000000435 8 1 -0.000694420 0.000148512 -0.000738974 9 6 -0.001546799 0.001530126 -0.001236099 10 1 0.000537278 0.000043937 0.000573784 11 1 0.000661805 -0.000016092 0.001236798 12 6 -0.001898664 -0.001330691 -0.001403817 13 1 0.000517518 -0.000041610 0.000757804 14 1 0.000685627 -0.000119686 0.001119163 15 6 -0.001227982 -0.000568684 -0.000346002 16 6 0.048125781 -0.021308081 0.025126661 17 6 0.051682879 0.018630548 0.024915894 18 6 -0.002511462 0.000217751 -0.001026960 19 8 0.002170280 0.000181274 0.000305152 20 1 -0.001826631 -0.000068878 -0.000496526 21 1 -0.002255916 0.000588803 -0.000895009 22 8 0.000286960 -0.001164108 0.000327432 23 8 0.000380489 0.000924587 0.000186090 ------------------------------------------------------------------- Cartesian Forces: Max 0.051682879 RMS 0.014237095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034502105 RMS 0.004567361 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -7.18D-04 DEPred=-5.91D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 5.0454D+00 5.3984D-01 Trust test= 1.22D+00 RLast= 1.80D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00541 0.00844 0.00924 0.01145 0.01258 Eigenvalues --- 0.01332 0.01539 0.01885 0.01945 0.02400 Eigenvalues --- 0.02898 0.03304 0.04057 0.04084 0.04214 Eigenvalues --- 0.04444 0.04710 0.04895 0.05293 0.05827 Eigenvalues --- 0.06214 0.06750 0.07358 0.07491 0.07649 Eigenvalues --- 0.07761 0.07906 0.08691 0.09650 0.10937 Eigenvalues --- 0.11021 0.11604 0.13277 0.13967 0.16862 Eigenvalues --- 0.18584 0.22550 0.24409 0.24996 0.25302 Eigenvalues --- 0.26113 0.26568 0.26753 0.29436 0.30760 Eigenvalues --- 0.30809 0.30962 0.31444 0.31520 0.31551 Eigenvalues --- 0.32297 0.32395 0.34578 0.34703 0.37571 Eigenvalues --- 0.39605 0.42924 0.49369 0.62543 0.97057 Eigenvalues --- 1.039891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.54501396D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36000 -0.36000 Iteration 1 RMS(Cart)= 0.02137479 RMS(Int)= 0.00046360 Iteration 2 RMS(Cart)= 0.00046758 RMS(Int)= 0.00018121 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00018121 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000758 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80968 0.00360 0.00273 -0.00197 0.00061 2.81029 R2 2.54091 -0.00078 -0.00091 0.00111 -0.00004 2.54087 R3 2.06901 0.00011 0.00011 -0.00038 -0.00027 2.06875 R4 5.10970 -0.00433 0.02578 0.07703 0.10257 5.21227 R5 2.09800 0.00014 0.00000 0.00004 0.00004 2.09804 R6 2.86943 -0.00262 0.00372 -0.00129 0.00240 2.87184 R7 3.21254 -0.03450 0.00000 0.00000 0.00000 3.21254 R8 4.28035 -0.01374 0.00859 0.02711 0.03556 4.31590 R9 2.80744 0.00542 0.00176 -0.00025 0.00159 2.80904 R10 2.09682 0.00042 -0.00045 0.00093 0.00048 2.09730 R11 2.86946 -0.00222 0.00354 -0.00157 0.00204 2.87150 R12 3.21518 -0.03353 0.00000 0.00000 0.00000 3.21518 R13 4.28058 -0.01334 0.00571 0.02408 0.02973 4.31031 R14 2.06999 -0.00001 0.00010 -0.00052 -0.00042 2.06957 R15 4.70094 -0.01396 0.00802 0.02648 0.03459 4.73553 R16 5.13633 0.00063 0.01923 0.06946 0.08882 5.22515 R17 2.11505 0.00069 -0.00099 0.00097 -0.00001 2.11504 R18 2.12556 -0.00122 0.00146 -0.00234 -0.00088 2.12467 R19 2.87810 -0.00326 -0.00037 0.00047 0.00015 2.87825 R20 2.11458 0.00074 -0.00123 0.00119 -0.00003 2.11455 R21 2.12529 -0.00107 0.00156 -0.00192 -0.00036 2.12493 R22 2.83745 -0.00055 0.00003 0.00177 0.00202 2.83947 R23 2.64935 0.00089 0.00133 -0.00157 -0.00044 2.64891 R24 2.30639 -0.00090 0.00034 -0.00105 -0.00071 2.30568 R25 2.87152 0.00415 -0.00036 -0.00072 -0.00055 2.87097 R26 2.09881 0.01034 -0.00177 -0.00132 -0.00307 2.09574 R27 2.83582 0.00013 0.00201 0.00442 0.00638 2.84220 R28 2.09678 0.01131 -0.00225 -0.00117 -0.00323 2.09354 R29 2.65028 0.00087 0.00151 -0.00181 -0.00066 2.64962 R30 2.30650 -0.00118 0.00050 -0.00154 -0.00104 2.30545 A1 2.01371 -0.00176 -0.00029 -0.00112 -0.00143 2.01228 A2 2.08841 0.00224 0.00004 -0.00253 -0.00245 2.08597 A3 2.18047 -0.00054 0.00037 0.00405 0.00427 2.18475 A4 1.76442 0.00167 -0.00095 -0.00204 -0.00294 1.76149 A5 1.85973 0.00007 0.00699 0.02009 0.02690 1.88664 A6 2.00071 -0.00128 -0.00054 0.00184 0.00117 2.00188 A7 1.94186 -0.00003 -0.00461 -0.00611 -0.01084 1.93102 A8 1.78654 0.00373 0.00320 0.01335 0.01664 1.80318 A9 1.97205 -0.00037 -0.00114 -0.00291 -0.00409 1.96796 A10 1.88428 0.00042 0.00172 -0.00111 0.00047 1.88476 A11 1.59206 -0.00217 0.00102 -0.00152 -0.00055 1.59150 A12 1.86243 -0.00214 0.00247 -0.00367 -0.00103 1.86140 A13 2.35353 0.00155 -0.00025 -0.01053 -0.01082 2.34271 A14 1.99916 -0.00073 0.00011 0.00350 0.00367 2.00283 A15 1.94265 -0.00139 -0.00528 -0.00819 -0.01374 1.92890 A16 1.97415 -0.00040 -0.00097 -0.00321 -0.00421 1.96994 A17 1.88749 0.00072 0.00031 -0.00476 -0.00457 1.88292 A18 1.58456 -0.00148 0.00072 -0.00232 -0.00169 1.58287 A19 1.85658 -0.00269 0.00335 0.00007 0.00354 1.86012 A20 2.34766 0.00067 0.00148 -0.00614 -0.00463 2.34303 A21 2.01971 -0.00240 -0.00008 -0.00161 -0.00168 2.01803 A22 2.17901 0.00010 -0.00078 0.00454 0.00347 2.18248 A23 1.61032 -0.00035 0.00036 -0.00026 0.00020 1.61052 A24 1.78143 -0.00107 -0.00055 -0.00328 -0.00366 1.77777 A25 2.08400 0.00216 0.00092 -0.00275 -0.00160 2.08240 A26 2.24357 0.00259 0.00301 0.00723 0.01018 2.25375 A27 1.85278 0.00140 0.00521 0.01523 0.02042 1.87319 A28 1.90597 0.00003 -0.00017 -0.00271 -0.00288 1.90309 A29 1.89966 0.00041 0.00155 0.00311 0.00472 1.90438 A30 1.94382 -0.00075 -0.00075 -0.00146 -0.00231 1.94151 A31 1.87323 -0.00020 -0.00116 -0.00167 -0.00284 1.87039 A32 1.92497 0.00102 0.00086 -0.00072 0.00014 1.92511 A33 1.91464 -0.00049 -0.00035 0.00348 0.00318 1.91783 A34 1.94157 -0.00016 -0.00008 -0.00088 -0.00098 1.94059 A35 1.90894 -0.00030 -0.00033 -0.00463 -0.00494 1.90399 A36 1.89895 0.00032 0.00094 0.00379 0.00470 1.90364 A37 1.92642 0.00076 0.00016 -0.00224 -0.00213 1.92429 A38 1.91371 -0.00055 0.00026 0.00500 0.00530 1.91901 A39 1.87276 -0.00008 -0.00097 -0.00097 -0.00192 1.87084 A40 1.93000 -0.00107 -0.00141 0.00195 0.00053 1.93054 A41 2.33262 0.00088 0.00002 0.00108 0.00037 2.33299 A42 2.02036 0.00019 0.00132 -0.00183 -0.00124 2.01912 A43 1.94442 -0.00343 -0.01126 -0.01735 -0.02851 1.91591 A44 1.90380 0.00131 -0.00040 -0.00344 -0.00399 1.89981 A45 2.55623 -0.00102 -0.01331 -0.02537 -0.03878 2.51745 A46 1.53100 -0.00127 -0.00031 -0.00073 -0.00120 1.52981 A47 1.82779 0.00067 0.00178 0.00093 0.00207 1.82986 A48 1.95552 -0.00153 0.00465 0.00014 0.00515 1.96067 A49 1.99489 -0.00325 -0.00006 0.00178 0.00166 1.99655 A50 1.90072 0.00216 0.00055 0.00147 0.00189 1.90261 A51 1.92747 -0.00319 -0.00888 -0.00931 -0.01847 1.90900 A52 1.83049 -0.00071 -0.00064 -0.00276 -0.00322 1.82727 A53 1.99510 -0.00278 0.00145 0.00105 0.00230 1.99740 A54 1.96891 -0.00146 0.00032 -0.00951 -0.00924 1.95967 A55 1.92865 -0.00044 -0.00072 0.00347 0.00222 1.93087 A56 2.33408 0.00053 -0.00024 0.00016 -0.00072 2.33336 A57 2.02033 -0.00008 0.00092 -0.00256 -0.00228 2.01805 A58 1.90660 0.00163 0.00062 -0.00093 -0.00042 1.90618 A59 1.16664 -0.00696 -0.00732 -0.02226 -0.02970 1.13694 D1 3.10789 0.00012 0.00109 0.00048 0.00155 3.10944 D2 -0.91072 -0.00156 -0.00536 -0.00761 -0.01300 -0.92372 D3 1.07281 -0.00209 -0.00270 -0.00737 -0.01009 1.06272 D4 0.00118 0.00195 -0.00211 -0.01156 -0.01362 -0.01244 D5 2.26576 0.00027 -0.00856 -0.01966 -0.02818 2.23758 D6 -2.03391 -0.00026 -0.00590 -0.01942 -0.02526 -2.05917 D7 0.01118 -0.00254 0.00038 -0.00200 -0.00159 0.00959 D8 -3.09695 0.00228 -0.00145 -0.00805 -0.00947 -3.10643 D9 -0.61949 0.00596 0.00287 0.00715 0.01006 -0.60943 D10 -1.00764 0.00329 0.00472 0.01283 0.01767 -0.98997 D11 3.11580 -0.00441 0.00376 0.01061 0.01440 3.13020 D12 0.00766 0.00040 0.00194 0.00456 0.00652 0.01418 D13 2.48513 0.00408 0.00625 0.01976 0.02606 2.51118 D14 2.09698 0.00141 0.00810 0.02544 0.03366 2.13064 D15 1.03162 -0.00570 -0.00513 -0.01751 -0.02269 1.00893 D16 -2.07651 -0.00089 -0.00695 -0.02355 -0.03057 -2.10708 D17 0.40095 0.00279 -0.00264 -0.00835 -0.01103 0.38992 D18 0.01280 0.00012 -0.00079 -0.00267 -0.00343 0.00938 D19 -1.20317 -0.00331 0.00143 0.00351 0.00512 -1.19804 D20 2.77901 -0.00368 -0.00209 -0.01069 -0.01290 2.76611 D21 -1.26791 0.00298 0.00297 0.01069 0.01364 -1.25427 D22 2.97534 0.00298 0.00358 0.01245 0.01600 2.99134 D23 0.86231 0.00379 0.00346 0.00697 0.01036 0.87267 D24 1.01165 0.00084 -0.00301 0.00526 0.00223 1.01388 D25 -1.02829 0.00084 -0.00240 0.00702 0.00459 -1.02369 D26 -3.14132 0.00165 -0.00253 0.00154 -0.00104 3.14082 D27 3.07982 -0.00024 0.00005 -0.00013 -0.00018 3.07964 D28 1.03988 -0.00024 0.00065 0.00163 0.00218 1.04206 D29 -1.07316 0.00057 0.00053 -0.00385 -0.00346 -1.07661 D30 3.05435 -0.00187 -0.00302 -0.01159 -0.01449 3.03986 D31 1.01442 -0.00187 -0.00242 -0.00983 -0.01213 1.00229 D32 -1.09862 -0.00106 -0.00254 -0.01530 -0.01777 -1.11639 D33 -1.01071 0.00001 0.00165 0.00743 0.00913 -1.00159 D34 -3.01193 0.00138 0.00706 0.01501 0.02190 -2.99003 D35 -3.12788 -0.00062 -0.00012 -0.00102 -0.00111 -3.12899 D36 1.15409 0.00075 0.00529 0.00656 0.01166 1.16576 D37 1.03062 0.00080 -0.00110 0.00512 0.00407 1.03469 D38 -0.97059 0.00217 0.00431 0.01271 0.01684 -0.95375 D39 -3.11907 0.00218 -0.00089 0.00220 0.00115 -3.11791 D40 -0.00900 -0.00239 0.00079 0.00804 0.00866 -0.00034 D41 0.89722 0.00467 0.00534 0.01116 0.01636 0.91357 D42 -2.27590 0.00010 0.00702 0.01700 0.02386 -2.25203 D43 -0.86732 -0.00388 -0.00627 -0.01083 -0.01696 -0.88428 D44 1.26525 -0.00324 -0.00635 -0.01738 -0.02362 1.24164 D45 -2.97730 -0.00331 -0.00716 -0.01898 -0.02604 -3.00334 D46 3.13592 -0.00127 -0.00072 -0.00556 -0.00631 3.12961 D47 -1.01469 -0.00062 -0.00081 -0.01211 -0.01297 -1.02766 D48 1.02594 -0.00070 -0.00162 -0.01372 -0.01540 1.01055 D49 1.06641 -0.00019 -0.00271 0.00206 -0.00060 1.06581 D50 -3.08421 0.00046 -0.00280 -0.00449 -0.00726 -3.09147 D51 -1.04357 0.00038 -0.00361 -0.00610 -0.00968 -1.05326 D52 1.10896 0.00112 -0.00210 0.00845 0.00635 1.11531 D53 -3.04165 0.00177 -0.00219 0.00190 -0.00031 -3.04196 D54 -1.00102 0.00169 -0.00300 0.00029 -0.00273 -1.00375 D55 -1.17293 0.00011 -0.00418 -0.00510 -0.00950 -1.18242 D56 3.10107 0.00046 0.00041 0.00563 0.00600 3.10707 D57 0.95270 -0.00149 -0.00327 -0.01148 -0.01500 0.93770 D58 -1.05649 -0.00114 0.00132 -0.00075 0.00050 -1.05599 D59 1.96983 -0.00073 -0.00586 -0.01259 -0.01791 1.95193 D60 -0.01286 0.00069 -0.00009 0.00244 0.00227 -0.01059 D61 -1.87511 0.00156 -0.00370 0.00168 -0.00148 -1.87659 D62 2.42538 0.00298 0.00206 0.01670 0.01870 2.44408 D63 0.78980 -0.00616 0.00040 0.00042 0.00107 0.79087 D64 0.00662 -0.00017 0.00186 0.00241 0.00433 0.01095 D65 -2.11579 -0.00020 0.00223 0.01040 0.01268 -2.10311 D66 2.10791 -0.00023 0.00316 0.00988 0.01310 2.12101 D67 2.12580 0.00006 0.00174 -0.00251 -0.00077 2.12504 D68 0.00339 0.00003 0.00211 0.00549 0.00759 0.01098 D69 -2.05609 0.00000 0.00304 0.00497 0.00800 -2.04809 D70 -2.09763 0.00013 0.00063 -0.00287 -0.00222 -2.09986 D71 2.06314 0.00010 0.00100 0.00513 0.00614 2.06928 D72 0.00365 0.00007 0.00193 0.00461 0.00655 0.01020 D73 -2.08170 0.00026 -0.00298 0.03611 0.03321 -2.04849 D74 -1.92473 0.00266 0.00037 0.04377 0.04363 -1.88110 D75 -0.02607 0.00047 -0.00819 0.02384 0.01569 -0.01038 D76 2.14569 -0.00400 -0.00438 0.02674 0.02225 2.16794 D77 1.08304 0.00003 0.00480 -0.03284 -0.02786 1.05518 D78 1.24001 0.00244 0.00815 -0.02518 -0.01744 1.22256 D79 3.13867 0.00025 -0.00041 -0.04511 -0.04539 3.09329 D80 -0.97276 -0.00422 0.00340 -0.04220 -0.03883 -1.01158 D81 0.04623 -0.00132 0.01120 -0.04770 -0.03655 0.00968 D82 -3.11396 -0.00113 0.00495 0.00772 0.01248 -3.10148 D83 0.01737 0.00057 0.00027 -0.00272 -0.00237 0.01500 D84 2.08069 -0.00246 -0.01016 -0.01430 -0.02459 2.05610 D85 -2.03708 -0.00656 -0.00932 -0.02766 -0.03713 -2.07421 D86 0.52488 0.00214 -0.00138 -0.00895 -0.01034 0.51453 D87 2.58820 -0.00090 -0.01181 -0.02054 -0.03256 2.55564 D88 -1.52958 -0.00499 -0.01097 -0.03389 -0.04510 -1.57468 D89 -2.06578 0.00357 0.01270 0.01875 0.03164 -2.03414 D90 -0.00246 0.00053 0.00226 0.00716 0.00942 0.00696 D91 2.16295 -0.00356 0.00311 -0.00619 -0.00312 2.15983 D92 2.07091 0.00699 0.00568 0.01683 0.02267 2.09358 D93 -2.14896 0.00395 -0.00475 0.00525 0.00045 -2.14850 D94 0.01646 -0.00014 -0.00391 -0.00811 -0.01209 0.00436 D95 2.07538 -0.00081 0.00009 -0.04050 -0.04032 2.03506 D96 -1.08490 -0.00066 -0.00778 0.03536 0.02768 -1.05722 D97 0.03028 -0.00139 0.00427 -0.03613 -0.03192 -0.00164 D98 -3.13001 -0.00124 -0.00360 0.03973 0.03608 -3.09393 D99 -2.15173 0.00349 0.00272 -0.02963 -0.02691 -2.17864 D100 0.97118 0.00364 -0.00516 0.04623 0.04109 1.01227 D101 1.52879 0.00196 0.00476 0.01478 0.01975 1.54854 D102 -2.66499 -0.00215 0.00523 0.00467 0.01021 -2.65478 D103 -0.04788 0.00167 -0.00964 0.05253 0.04298 -0.00490 D104 3.10871 0.00154 -0.00333 -0.00835 -0.01155 3.09716 Item Value Threshold Converged? Maximum Force 0.001404 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.120594 0.001800 NO RMS Displacement 0.021438 0.001200 NO Predicted change in Energy=-4.352968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915989 -0.295179 0.182281 2 6 0 2.952402 0.348047 -1.158062 3 6 0 2.900495 -2.274312 -1.170136 4 6 0 2.882829 -1.639314 0.173771 5 1 0 2.848867 -3.382918 -1.161011 6 1 0 2.821987 -2.272556 1.065230 7 1 0 2.898975 0.330438 1.080476 8 1 0 2.947184 1.458127 -1.140202 9 6 0 4.086253 -0.221073 -1.994724 10 1 0 5.061071 0.151527 -1.590282 11 1 0 3.995404 0.162728 -3.047604 12 6 0 4.061549 -1.743978 -1.994557 13 1 0 5.019356 -2.146885 -1.579387 14 1 0 3.969048 -2.126332 -3.047964 15 6 0 1.471028 -2.056593 -3.359089 16 6 0 1.479397 -1.691108 -1.901656 17 6 0 1.504622 -0.172201 -1.881449 18 6 0 1.498846 0.228800 -3.331022 19 8 0 1.475259 -0.904038 -4.156889 20 1 0 0.630423 -2.142503 -1.349015 21 1 0 0.674513 0.292546 -1.313756 22 8 0 1.553647 1.301913 -3.908780 23 8 0 1.495105 -3.117134 -3.961871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487139 0.000000 3 C 2.397131 2.622900 0.000000 4 C 1.344571 2.393371 1.486479 0.000000 5 H 3.367948 3.732403 1.109845 2.196122 0.000000 6 H 2.167592 3.439127 2.236745 1.095169 2.487927 7 H 1.094734 2.239245 3.442380 2.168478 4.337717 8 H 2.196364 1.110236 3.732851 3.365235 4.842088 9 C 2.472723 1.519710 2.510330 2.856923 3.496207 10 H 2.818316 2.161462 3.275562 3.326219 4.191709 11 H 3.436127 2.166234 3.265406 3.855183 4.176767 12 C 2.854811 2.511274 1.519530 2.470219 2.202617 13 H 3.310051 3.267185 2.161781 2.809971 2.532556 14 H 3.859603 3.275340 2.165628 3.434623 2.528716 15 C 4.210913 3.580682 2.623413 3.827324 2.913610 16 C 2.890537 2.623133 1.701402 2.505934 2.299179 17 C 2.503209 1.700004 2.621697 2.876770 3.554536 18 C 3.824414 2.617021 3.591604 4.205809 4.424478 19 O 4.612462 3.569682 3.581849 4.612646 4.123945 20 H 3.313801 3.410408 2.280920 2.765033 2.548620 21 H 2.758217 2.283878 3.400644 3.289602 4.273193 22 O 4.598202 3.229989 4.701442 5.204303 5.583500 23 O 5.211174 4.689620 3.237168 4.605786 3.122199 6 7 8 9 10 6 H 0.000000 7 H 2.604177 0.000000 8 H 4.335620 2.491068 0.000000 9 C 3.894903 3.342252 2.201681 0.000000 10 H 4.235732 3.440875 2.525529 1.119229 0.000000 11 H 4.921679 4.274498 2.532787 1.124328 1.805424 12 C 3.343382 3.887236 3.496456 1.523105 2.180692 13 H 3.440672 4.208089 4.181255 2.179894 2.298816 14 H 4.272645 4.921869 4.187136 2.180152 2.916503 15 C 4.631019 5.238959 4.410868 3.474195 4.570873 16 C 3.308027 3.872333 3.556949 2.994221 4.039882 17 C 3.850955 3.312079 2.299652 2.584576 3.583002 18 C 5.228242 4.629472 2.899762 2.946651 3.965550 19 O 5.563906 5.566048 4.104484 3.458133 4.534284 20 H 3.263195 4.142969 4.286667 4.006443 4.995139 21 H 4.104993 3.268336 2.560026 3.516744 4.397527 22 O 6.255102 5.257980 3.103446 3.520965 4.358996 23 O 5.267416 6.267525 5.568066 4.355558 5.387457 11 12 13 14 15 11 H 0.000000 12 C 2.179176 0.000000 13 H 2.922063 1.118970 0.000000 14 H 2.289211 1.124463 1.805627 0.000000 15 C 3.375631 2.944568 3.970658 2.518286 0.000000 16 C 3.328693 2.584364 3.583700 2.775212 1.502584 17 C 2.770576 3.003523 4.042768 3.354516 2.394887 18 C 2.513462 3.499348 4.594137 3.424713 2.285734 19 O 2.952902 3.474201 4.555086 2.990435 1.401744 20 H 4.418415 3.513996 4.394977 3.746078 2.180458 21 H 3.748520 4.010353 4.989894 4.439865 3.215008 22 O 2.828701 4.385348 5.415850 4.281125 3.404196 23 O 4.224319 3.513192 4.363251 2.817323 1.220112 16 17 18 19 20 16 C 0.000000 17 C 1.519251 0.000000 18 C 2.393639 1.504027 0.000000 19 O 2.388633 2.390413 1.402117 0.000000 20 H 1.109020 2.220315 3.210231 3.183033 0.000000 21 H 2.219988 1.107856 2.180126 3.186912 2.435703 22 O 3.604474 2.507088 1.219992 2.221244 4.389618 23 O 2.505650 3.605673 3.404887 2.221761 2.919691 21 22 23 21 H 0.000000 22 O 2.919906 0.000000 23 O 4.394519 4.419754 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352254 -0.688869 -0.635333 2 6 0 1.175281 -1.313079 0.025485 3 6 0 1.191029 1.309651 0.000049 4 6 0 2.355189 0.655582 -0.653055 5 1 0 1.196232 2.418626 -0.043589 6 1 0 3.124706 1.276650 -1.123709 7 1 0 3.123958 -1.327118 -1.077547 8 1 0 1.167032 -2.423117 0.006262 9 6 0 0.983396 -0.747922 1.423089 10 1 0 1.792425 -1.140017 2.089728 11 1 0 0.004874 -1.115128 1.837537 12 6 0 1.001437 0.775018 1.409728 13 1 0 1.826946 1.158356 2.060636 14 1 0 0.036533 1.173841 1.827244 15 6 0 -1.417103 1.143771 -0.228919 16 6 0 -0.135351 0.757150 -0.911119 17 6 0 -0.135105 -0.762095 -0.906888 18 6 0 -1.423574 -1.141954 -0.230387 19 8 0 -2.140818 0.002937 0.144738 20 1 0 -0.039728 1.212402 -1.917860 21 1 0 -0.035089 -1.223281 -1.909209 22 8 0 -1.927910 -2.207259 0.084497 23 8 0 -1.916597 2.212481 0.082590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2761532 0.8962615 0.6739881 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7035227963 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.137179019695 A.U. after 13 cycles Convg = 0.1922D-08 -V/T = 0.9971 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 0.000094720 0.001292555 -0.000580201 2 6 -0.048339126 -0.019864268 -0.023329801 3 6 -0.047713467 0.022612736 -0.024372687 4 6 -0.000312581 -0.002038813 0.001013168 5 1 -0.000991742 -0.000294064 -0.000519654 6 1 0.000846069 0.000069380 0.000173268 7 1 0.000235306 -0.000001400 0.000162237 8 1 -0.001158848 0.000163604 -0.000576661 9 6 -0.001483700 0.001383361 -0.001396204 10 1 0.000705207 -0.000038969 0.000609305 11 1 0.000347101 -0.000151800 0.001021297 12 6 -0.001617338 -0.001356089 -0.001689248 13 1 0.000795621 -0.000151145 0.000674171 14 1 0.000418011 0.000285926 0.001078848 15 6 0.002765662 0.000679711 -0.000190496 16 6 0.049449608 -0.020683085 0.024457710 17 6 0.050230994 0.018520739 0.021422867 18 6 0.003641382 -0.001139358 0.000045543 19 8 -0.001632417 0.000109244 0.000685421 20 1 -0.001219727 -0.000586546 0.000455153 21 1 -0.001403031 0.000921463 0.001100061 22 8 -0.002008982 0.000440711 -0.000097249 23 8 -0.001648721 -0.000173892 -0.000146851 ------------------------------------------------------------------- Cartesian Forces: Max 0.050230994 RMS 0.013998905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034697667 RMS 0.004550935 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.74D-04 DEPred=-4.35D-04 R= 6.29D-01 SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D+00 7.7888D-01 Trust test= 6.29D-01 RLast= 2.60D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00541 0.00776 0.00926 0.01152 0.01224 Eigenvalues --- 0.01418 0.01594 0.01873 0.02266 0.02386 Eigenvalues --- 0.02973 0.03317 0.04125 0.04172 0.04259 Eigenvalues --- 0.04442 0.04735 0.04968 0.05199 0.05840 Eigenvalues --- 0.06223 0.06722 0.07306 0.07489 0.07632 Eigenvalues --- 0.07726 0.07862 0.08589 0.09733 0.10912 Eigenvalues --- 0.10982 0.11656 0.13320 0.13979 0.16944 Eigenvalues --- 0.18717 0.22470 0.24399 0.24978 0.25293 Eigenvalues --- 0.26005 0.26567 0.26912 0.29418 0.30764 Eigenvalues --- 0.30809 0.30979 0.31437 0.31521 0.31556 Eigenvalues --- 0.32365 0.32603 0.34579 0.34713 0.37720 Eigenvalues --- 0.40146 0.42936 0.49568 0.62450 0.97058 Eigenvalues --- 1.039831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.24442729D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.63720 0.75054 -0.38774 Iteration 1 RMS(Cart)= 0.00859001 RMS(Int)= 0.00015587 Iteration 2 RMS(Cart)= 0.00011157 RMS(Int)= 0.00009135 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009135 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000573 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81029 0.00396 0.00272 -0.00331 -0.00067 2.80961 R2 2.54087 -0.00085 -0.00097 0.00234 0.00124 2.54212 R3 2.06875 0.00013 0.00021 -0.00027 -0.00006 2.06869 R4 5.21227 -0.00531 -0.00944 0.03378 0.02427 5.23655 R5 2.09804 0.00016 -0.00002 0.00029 0.00027 2.09831 R6 2.87184 -0.00229 0.00313 -0.00375 -0.00061 2.87122 R7 3.21254 -0.03470 0.00000 0.00000 0.00000 3.21254 R8 4.31590 -0.01395 -0.00365 0.01080 0.00708 4.32298 R9 2.80904 0.00543 0.00132 -0.00129 0.00003 2.80907 R10 2.09730 0.00034 -0.00066 0.00144 0.00078 2.09808 R11 2.87150 -0.00171 0.00308 -0.00361 -0.00051 2.87099 R12 3.21518 -0.03303 0.00000 0.00000 0.00000 3.21518 R13 4.31031 -0.01345 -0.00464 0.01525 0.01062 4.32093 R14 2.06957 0.00005 0.00026 -0.00047 -0.00021 2.06936 R15 4.73553 -0.01439 -0.00391 0.01591 0.01206 4.74759 R16 5.22515 -0.00044 -0.01151 0.03469 0.02329 5.24845 R17 2.11504 0.00082 -0.00106 0.00266 0.00160 2.11664 R18 2.12467 -0.00104 0.00189 -0.00424 -0.00235 2.12232 R19 2.87825 -0.00323 -0.00045 0.00195 0.00154 2.87979 R20 2.11455 0.00099 -0.00131 0.00324 0.00194 2.11648 R21 2.12493 -0.00114 0.00181 -0.00426 -0.00245 2.12247 R22 2.83947 -0.00056 -0.00070 -0.00095 -0.00160 2.83787 R23 2.64891 0.00086 0.00159 -0.00240 -0.00098 2.64793 R24 2.30568 0.00019 0.00062 -0.00081 -0.00018 2.30550 R25 2.87097 0.00433 -0.00019 -0.00013 -0.00003 2.87094 R26 2.09574 0.01109 -0.00079 0.00148 0.00064 2.09639 R27 2.84220 -0.00070 -0.00015 -0.00066 -0.00075 2.84145 R28 2.09354 0.01251 -0.00125 0.00184 0.00062 2.09417 R29 2.64962 0.00089 0.00187 -0.00272 -0.00102 2.64860 R30 2.30545 0.00034 0.00092 -0.00105 -0.00013 2.30532 A1 2.01228 -0.00168 0.00020 -0.00080 -0.00060 2.01169 A2 2.08597 0.00255 0.00093 -0.00264 -0.00168 2.08429 A3 2.18475 -0.00090 -0.00115 0.00357 0.00236 2.18711 A4 1.76149 0.00188 0.00004 -0.00055 -0.00050 1.76099 A5 1.88664 -0.00019 -0.00223 0.00924 0.00695 1.89359 A6 2.00188 -0.00143 -0.00100 0.00317 0.00208 2.00395 A7 1.93102 0.00017 -0.00103 -0.00199 -0.00314 1.92788 A8 1.80318 0.00354 -0.00259 0.00882 0.00628 1.80946 A9 1.96796 -0.00011 0.00025 -0.00057 -0.00033 1.96763 A10 1.88476 0.00023 0.00169 -0.00654 -0.00491 1.87984 A11 1.59150 -0.00248 0.00130 -0.00526 -0.00396 1.58755 A12 1.86140 -0.00217 0.00304 -0.00275 0.00040 1.86180 A13 2.34271 0.00172 0.00366 -0.00487 -0.00116 2.34155 A14 2.00283 -0.00095 -0.00121 0.00361 0.00241 2.00524 A15 1.92890 -0.00104 -0.00070 -0.00243 -0.00329 1.92561 A16 1.96994 -0.00022 0.00049 -0.00099 -0.00052 1.96942 A17 1.88292 0.00085 0.00199 -0.00885 -0.00690 1.87601 A18 1.58287 -0.00156 0.00139 -0.00480 -0.00341 1.57946 A19 1.86012 -0.00291 0.00233 -0.00010 0.00230 1.86242 A20 2.34303 0.00059 0.00327 -0.00316 0.00017 2.34319 A21 2.01803 -0.00240 0.00052 -0.00269 -0.00215 2.01588 A22 2.18248 -0.00002 -0.00210 0.00594 0.00371 2.18619 A23 1.61052 -0.00047 0.00031 -0.00113 -0.00077 1.60976 A24 1.77777 -0.00102 0.00074 -0.00413 -0.00334 1.77443 A25 2.08240 0.00232 0.00157 -0.00314 -0.00148 2.08092 A26 2.25375 0.00261 -0.00046 0.00372 0.00326 2.25701 A27 1.87319 0.00126 -0.00180 0.00871 0.00694 1.88013 A28 1.90309 0.00018 0.00086 -0.00269 -0.00182 1.90127 A29 1.90438 0.00025 -0.00004 0.00311 0.00309 1.90747 A30 1.94151 -0.00068 0.00003 -0.00159 -0.00160 1.93991 A31 1.87039 -0.00010 -0.00022 -0.00018 -0.00040 1.86999 A32 1.92511 0.00075 0.00088 -0.00310 -0.00225 1.92287 A33 1.91783 -0.00039 -0.00153 0.00452 0.00304 1.92087 A34 1.94059 -0.00026 0.00027 -0.00131 -0.00107 1.93952 A35 1.90399 -0.00016 0.00143 -0.00441 -0.00298 1.90102 A36 1.90364 0.00037 -0.00069 0.00449 0.00380 1.90744 A37 1.92429 0.00069 0.00094 -0.00353 -0.00261 1.92168 A38 1.91901 -0.00059 -0.00164 0.00476 0.00315 1.92216 A39 1.87084 -0.00004 -0.00035 0.00008 -0.00026 1.87058 A40 1.93054 -0.00101 -0.00171 0.00153 0.00011 1.93064 A41 2.33299 0.00059 -0.00011 0.00084 0.00060 2.33358 A42 2.01912 0.00045 0.00187 -0.00192 -0.00019 2.01893 A43 1.91591 -0.00246 -0.00179 0.00169 -0.00007 1.91584 A44 1.89981 0.00138 0.00101 -0.00333 -0.00238 1.89743 A45 2.51745 -0.00006 -0.00026 -0.00240 -0.00274 2.51471 A46 1.52981 -0.00117 0.00010 0.00035 0.00039 1.53020 A47 1.82986 0.00029 0.00117 -0.00038 0.00049 1.83035 A48 1.96067 -0.00167 0.00314 -0.00610 -0.00277 1.95791 A49 1.99655 -0.00306 -0.00067 -0.00154 -0.00228 1.99428 A50 1.90261 0.00205 -0.00010 0.00063 0.00044 1.90305 A51 1.90900 -0.00286 -0.00286 0.00577 0.00275 1.91175 A52 1.82727 -0.00033 0.00048 -0.00191 -0.00128 1.82599 A53 1.99740 -0.00303 0.00072 -0.00343 -0.00280 1.99460 A54 1.95967 -0.00137 0.00369 -0.00708 -0.00342 1.95625 A55 1.93087 -0.00054 -0.00158 0.00249 0.00097 1.93184 A56 2.33336 0.00022 0.00000 0.00060 0.00022 2.33357 A57 2.01805 0.00040 0.00182 -0.00183 -0.00040 2.01765 A58 1.90618 0.00159 0.00082 -0.00172 -0.00077 1.90541 A59 1.13694 -0.00652 0.00289 -0.00814 -0.00530 1.13165 D1 3.10944 -0.00002 0.00061 -0.00384 -0.00326 3.10618 D2 -0.92372 -0.00124 -0.00105 -0.00371 -0.00475 -0.92847 D3 1.06272 -0.00184 0.00075 -0.00316 -0.00239 1.06033 D4 -0.01244 0.00174 0.00267 -0.01094 -0.00829 -0.02073 D5 2.23758 0.00051 0.00101 -0.01081 -0.00978 2.22780 D6 -2.05917 -0.00008 0.00281 -0.01026 -0.00742 -2.06659 D7 0.00959 -0.00245 0.00099 -0.00285 -0.00184 0.00775 D8 -3.10643 0.00218 0.00188 -0.00786 -0.00596 -3.11239 D9 -0.60943 0.00571 -0.00056 0.00256 0.00201 -0.60742 D10 -0.98997 0.00296 -0.00133 0.00435 0.00306 -0.98691 D11 3.13020 -0.00427 -0.00117 0.00463 0.00348 3.13367 D12 0.01418 0.00036 -0.00028 -0.00038 -0.00064 0.01354 D13 2.51118 0.00389 -0.00272 0.01004 0.00733 2.51851 D14 2.13064 0.00113 -0.00349 0.01183 0.00837 2.13901 D15 1.00893 -0.00520 0.00271 -0.01003 -0.00731 1.00163 D16 -2.10708 -0.00057 0.00360 -0.01504 -0.01143 -2.11851 D17 0.38992 0.00296 0.00116 -0.00462 -0.00346 0.38646 D18 0.00938 0.00021 0.00040 -0.00283 -0.00241 0.00697 D19 -1.19804 -0.00350 -0.00031 0.00028 -0.00003 -1.19807 D20 2.76611 -0.00349 0.00243 -0.00887 -0.00652 2.75959 D21 -1.25427 0.00280 -0.00174 0.01267 0.01090 -1.24336 D22 2.99134 0.00267 -0.00195 0.01265 0.01068 3.00202 D23 0.87267 0.00342 -0.00003 0.00595 0.00584 0.87851 D24 1.01388 0.00088 -0.00405 0.01483 0.01078 1.02466 D25 -1.02369 0.00075 -0.00426 0.01481 0.01055 -1.01314 D26 3.14082 0.00151 -0.00234 0.00810 0.00571 -3.13665 D27 3.07964 -0.00028 0.00012 0.00475 0.00484 3.08448 D28 1.04206 -0.00041 -0.00009 0.00473 0.00462 1.04668 D29 -1.07661 0.00034 0.00183 -0.00198 -0.00022 -1.07683 D30 3.03986 -0.00182 0.00200 0.00063 0.00263 3.04249 D31 1.00229 -0.00195 0.00179 0.00061 0.00240 1.00469 D32 -1.11639 -0.00120 0.00371 -0.00610 -0.00243 -1.11882 D33 -1.00159 0.00001 -0.00153 0.00605 0.00453 -0.99706 D34 -2.99003 0.00084 -0.00034 0.00490 0.00435 -2.98568 D35 -3.12899 -0.00032 0.00027 0.00086 0.00118 -3.12781 D36 1.16576 0.00051 0.00146 -0.00030 0.00100 1.16676 D37 1.03469 0.00091 -0.00266 0.00668 0.00403 1.03872 D38 -0.95375 0.00174 -0.00147 0.00553 0.00385 -0.94990 D39 -3.11791 0.00222 -0.00137 0.00673 0.00530 -3.11262 D40 -0.00034 -0.00216 -0.00229 0.01158 0.00923 0.00890 D41 0.91357 0.00427 -0.00018 0.00720 0.00692 0.92049 D42 -2.25203 -0.00011 -0.00110 0.01205 0.01085 -2.24118 D43 -0.88428 -0.00356 -0.00059 -0.00473 -0.00522 -0.88950 D44 1.24164 -0.00297 0.00173 -0.01296 -0.01116 1.23048 D45 -3.00334 -0.00290 0.00173 -0.01282 -0.01101 -3.01435 D46 3.12961 -0.00117 0.00151 -0.00675 -0.00525 3.12436 D47 -1.02766 -0.00058 0.00383 -0.01498 -0.01119 -1.03885 D48 1.01055 -0.00051 0.00384 -0.01484 -0.01104 0.99950 D49 1.06581 -0.00022 -0.00270 0.00470 0.00202 1.06783 D50 -3.09147 0.00037 -0.00038 -0.00353 -0.00392 -3.09538 D51 -1.05326 0.00044 -0.00038 -0.00338 -0.00377 -1.05703 D52 1.11531 0.00119 -0.00457 0.00550 0.00097 1.11628 D53 -3.04196 0.00178 -0.00224 -0.00273 -0.00497 -3.04693 D54 -1.00375 0.00185 -0.00224 -0.00259 -0.00482 -1.00858 D55 -1.18242 -0.00001 -0.00106 0.00478 0.00364 -1.17878 D56 3.10707 0.00021 -0.00173 0.00616 0.00441 3.11148 D57 0.93770 -0.00144 0.00192 -0.00129 0.00055 0.93825 D58 -1.05599 -0.00122 0.00124 0.00009 0.00131 -1.05468 D59 1.95193 -0.00054 0.00018 0.00221 0.00269 1.95462 D60 -0.01059 0.00072 -0.00093 0.00365 0.00269 -0.00790 D61 -1.87659 0.00156 -0.00345 0.01451 0.01135 -1.86524 D62 2.44408 0.00282 -0.00456 0.01595 0.01134 2.45543 D63 0.79087 -0.00595 0.00004 -0.00452 -0.00444 0.78643 D64 0.01095 -0.00021 0.00043 -0.00146 -0.00102 0.00993 D65 -2.10311 -0.00030 -0.00220 0.00737 0.00519 -2.09792 D66 2.12101 -0.00031 -0.00134 0.00650 0.00518 2.12618 D67 2.12504 0.00008 0.00215 -0.00802 -0.00589 2.11914 D68 0.01098 -0.00002 -0.00048 0.00080 0.00032 0.01130 D69 -2.04809 -0.00002 0.00037 -0.00006 0.00030 -2.04779 D70 -2.09986 0.00018 0.00148 -0.00736 -0.00589 -2.10575 D71 2.06928 0.00008 -0.00115 0.00147 0.00032 2.06959 D72 0.01020 0.00007 -0.00030 0.00060 0.00030 0.01051 D73 -2.04849 -0.00048 -0.01526 0.00383 -0.01140 -2.05989 D74 -1.88110 0.00188 -0.01543 0.00218 -0.01349 -1.89459 D75 -0.01038 0.00011 -0.01451 0.00054 -0.01395 -0.02433 D76 2.16794 -0.00451 -0.01279 -0.00534 -0.01812 2.14982 D77 1.05518 0.00071 0.01528 0.01976 0.03511 1.09028 D78 1.22256 0.00307 0.01511 0.01812 0.03302 1.25558 D79 3.09329 0.00130 0.01603 0.01648 0.03256 3.12584 D80 -1.01158 -0.00331 0.01775 0.01059 0.02839 -0.98319 D81 0.00968 -0.00026 0.02532 -0.00200 0.02324 0.03292 D82 -3.10148 -0.00123 0.00080 -0.01484 -0.01408 -3.11556 D83 0.01500 0.00058 0.00116 -0.00484 -0.00366 0.01133 D84 2.05610 -0.00195 -0.00202 0.00114 -0.00094 2.05516 D85 -2.07421 -0.00578 0.00344 -0.01124 -0.00785 -2.08206 D86 0.51453 0.00216 0.00227 -0.00759 -0.00535 0.50919 D87 2.55564 -0.00037 -0.00091 -0.00161 -0.00263 2.55301 D88 -1.57468 -0.00419 0.00455 -0.01399 -0.00953 -1.58421 D89 -2.03414 0.00262 0.00220 -0.00501 -0.00270 -2.03684 D90 0.00696 0.00010 -0.00098 0.00097 0.00002 0.00699 D91 2.15983 -0.00373 0.00448 -0.01140 -0.00688 2.15295 D92 2.09358 0.00641 -0.00211 0.00390 0.00184 2.09541 D93 -2.14850 0.00388 -0.00528 0.00989 0.00456 -2.14394 D94 0.00436 0.00005 0.00017 -0.00249 -0.00235 0.00202 D95 2.03506 0.00060 0.01473 0.00020 0.01504 2.05010 D96 -1.05722 -0.00160 -0.01842 -0.03399 -0.05232 -1.10954 D97 -0.00164 -0.00026 0.01618 -0.00224 0.01391 0.01227 D98 -3.09393 -0.00245 -0.01697 -0.03643 -0.05346 3.13580 D99 -2.17864 0.00455 0.01269 0.00757 0.02028 -2.15835 D100 1.01227 0.00235 -0.02046 -0.02662 -0.04708 0.96518 D101 1.54854 0.00137 -0.00203 0.00527 0.00332 1.55185 D102 -2.65478 -0.00229 0.00192 -0.00502 -0.00292 -2.65770 D103 -0.00490 0.00033 -0.02597 0.00268 -0.02324 -0.02814 D104 3.09716 0.00209 0.00061 0.03014 0.03077 3.12793 Item Value Threshold Converged? Maximum Force 0.001392 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.066088 0.001800 NO RMS Displacement 0.008583 0.001200 NO Predicted change in Energy=-2.725484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.920155 -0.295806 0.184187 2 6 0 2.953424 0.347068 -1.156012 3 6 0 2.899948 -2.272061 -1.170498 4 6 0 2.887379 -1.640606 0.175150 5 1 0 2.843501 -3.380876 -1.166933 6 1 0 2.834037 -2.277633 1.064251 7 1 0 2.909752 0.331391 1.081343 8 1 0 2.944688 1.457307 -1.140708 9 6 0 4.090733 -0.219823 -1.988896 10 1 0 5.063702 0.149203 -1.574507 11 1 0 4.010121 0.168054 -3.039787 12 6 0 4.064445 -1.743517 -1.990709 13 1 0 5.019721 -2.145534 -1.566190 14 1 0 3.981599 -2.127462 -3.042955 15 6 0 1.474570 -2.057418 -3.361533 16 6 0 1.480039 -1.690209 -1.905395 17 6 0 1.508514 -0.171357 -1.886410 18 6 0 1.507223 0.226453 -3.336460 19 8 0 1.465027 -0.906420 -4.160620 20 1 0 0.625080 -2.137017 -1.357592 21 1 0 0.672775 0.293140 -1.326179 22 8 0 1.518674 1.299856 -3.916017 23 8 0 1.469140 -3.118727 -3.963225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486784 0.000000 3 C 2.396073 2.619715 0.000000 4 C 1.345230 2.393157 1.486493 0.000000 5 H 3.368836 3.729580 1.110256 2.198101 0.000000 6 H 2.170154 3.439895 2.235728 1.095057 2.489059 7 H 1.094702 2.237836 3.442215 2.170359 4.340513 8 H 2.197579 1.110378 3.729755 3.366278 4.839311 9 C 2.469477 1.519387 2.509865 2.854782 3.496207 10 H 2.808172 2.160455 3.272243 3.316791 4.190092 11 H 3.434705 2.167317 3.268162 3.855855 4.178934 12 C 2.852269 2.510305 1.519262 2.467188 2.202330 13 H 3.300529 3.263572 2.160098 2.798947 2.534050 14 H 3.859543 3.277346 2.167250 3.433736 2.527008 15 C 4.214869 3.582301 2.622671 3.831173 2.905474 16 C 2.895625 2.623534 1.701401 2.512316 2.294059 17 C 2.509101 1.700003 2.619460 2.882705 3.549767 18 C 3.829371 2.619236 3.587986 4.209767 4.416481 19 O 4.622510 3.579697 3.586753 4.621798 4.121320 20 H 3.321823 3.410645 2.286539 2.777358 2.550475 21 H 2.771062 2.287624 3.400705 3.301187 4.270340 22 O 4.617570 3.253296 4.712152 5.220853 5.587653 23 O 5.222581 4.700561 3.250135 4.617617 3.126794 6 7 8 9 10 6 H 0.000000 7 H 2.610178 0.000000 8 H 4.338648 2.491269 0.000000 9 C 3.890446 3.335404 2.201274 0.000000 10 H 4.221846 3.424359 2.527754 1.120075 0.000000 11 H 4.920130 4.268630 2.530577 1.123084 1.804836 12 C 3.336459 3.882790 3.495944 1.523921 2.180396 13 H 3.422555 4.194825 4.179385 2.179464 2.295174 14 H 4.267152 4.919821 4.188591 2.182208 2.917274 15 C 4.635106 5.244550 4.409830 3.479252 4.576517 16 C 3.316198 3.879632 3.554827 2.997453 4.041728 17 C 3.860027 3.320208 2.295912 2.584706 3.583211 18 C 5.234227 4.636279 2.898729 2.947815 3.969759 19 O 5.572584 5.576521 4.110531 3.475936 4.555522 20 H 3.280943 4.154656 4.283314 4.010602 4.997521 21 H 4.122388 3.286593 2.559545 3.519199 4.400299 22 O 6.271497 5.276990 3.124202 3.555095 4.401578 23 O 5.276921 6.279040 5.575296 4.378854 5.413522 11 12 13 14 15 11 H 0.000000 12 C 2.181197 0.000000 13 H 2.922922 1.119995 0.000000 14 H 2.295695 1.123165 1.805231 0.000000 15 C 3.388992 2.947057 3.974810 2.528159 0.000000 16 C 3.337859 2.586363 3.584931 2.782631 1.501736 17 C 2.775521 3.002556 4.040853 3.358584 2.394653 18 C 2.521095 3.497314 4.593237 3.427768 2.284242 19 O 2.981319 3.488010 4.571906 3.012183 1.401224 20 H 4.427373 3.519220 4.399597 3.755896 2.178015 21 H 3.753662 4.011608 4.990058 4.444654 3.211022 22 O 2.873336 4.410201 5.445156 4.309842 3.403040 23 O 4.255849 3.538026 4.393121 2.853411 1.220016 16 17 18 19 20 16 C 0.000000 17 C 1.519237 0.000000 18 C 2.392129 1.503629 0.000000 19 O 2.387591 2.390448 1.401579 0.000000 20 H 1.109360 2.218991 3.206257 3.174405 0.000000 21 H 2.218296 1.108186 2.177609 3.178154 2.430828 22 O 3.603412 2.506766 1.219922 2.220442 4.376773 23 O 2.505085 3.605787 3.403603 2.221099 2.909555 21 22 23 21 H 0.000000 22 O 2.904528 0.000000 23 O 4.385093 4.419112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354715 -0.688529 -0.644175 2 6 0 1.180539 -1.312458 0.021069 3 6 0 1.192722 1.307098 -0.005104 4 6 0 2.357029 0.656587 -0.661525 5 1 0 1.190278 2.416422 -0.050523 6 1 0 3.125127 1.281437 -1.129219 7 1 0 3.126035 -1.328361 -1.084690 8 1 0 1.168449 -2.422575 0.000194 9 6 0 1.002000 -0.749453 1.420956 10 1 0 1.823077 -1.137843 2.076360 11 1 0 0.032642 -1.121021 1.849442 12 6 0 1.017200 0.774327 1.406811 13 1 0 1.853583 1.156926 2.045928 14 1 0 0.060443 1.174478 1.838080 15 6 0 -1.416546 1.143757 -0.213542 16 6 0 -0.141459 0.755600 -0.905424 17 6 0 -0.140433 -0.763616 -0.897524 18 6 0 -1.422903 -1.140472 -0.208939 19 8 0 -2.145432 0.004614 0.153210 20 1 0 -0.059252 1.206282 -1.915774 21 1 0 -0.055681 -1.224503 -1.901754 22 8 0 -1.947376 -2.205483 0.071936 23 8 0 -1.927428 2.213584 0.074396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2782350 0.8912260 0.6708583 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.4031078030 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.137380703214 A.U. after 12 cycles Convg = 0.5454D-08 -V/T = 0.9971 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 -0.000243543 0.000491896 -0.000370967 2 6 -0.048889768 -0.019155557 -0.024205958 3 6 -0.048321310 0.021406281 -0.024800962 4 6 -0.000782099 -0.001216641 0.000593773 5 1 -0.000662873 -0.000169540 -0.000112491 6 1 0.000690909 0.000330473 0.000303519 7 1 0.000100065 -0.000206391 0.000279981 8 1 -0.000953319 0.000150691 -0.000244535 9 6 -0.000744699 0.000753453 -0.000927872 10 1 0.000406153 -0.000104433 0.000347173 11 1 0.000072989 -0.000152560 0.000490453 12 6 -0.000802505 -0.000789066 -0.001062067 13 1 0.000458915 -0.000056192 0.000330441 14 1 0.000092058 0.000280219 0.000553926 15 6 -0.001379416 0.000055185 -0.000579790 16 6 0.051334212 -0.020119687 0.025640547 17 6 0.052030629 0.017955053 0.022190342 18 6 -0.002331297 -0.000076915 -0.000140989 19 8 0.001298247 0.000107151 0.000303869 20 1 -0.000697663 -0.000829090 0.000578652 21 1 -0.001025309 0.001188811 0.001133647 22 8 0.000400589 0.000621398 -0.000110285 23 8 -0.000050965 -0.000464539 -0.000190409 ------------------------------------------------------------------- Cartesian Forces: Max 0.052030629 RMS 0.014242797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035043949 RMS 0.004578091 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.02D-04 DEPred=-2.73D-04 R= 7.40D-01 SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D+00 4.3333D-01 Trust test= 7.40D-01 RLast= 1.44D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00549 0.00876 0.00975 0.01177 0.01227 Eigenvalues --- 0.01383 0.01685 0.01887 0.02375 0.02751 Eigenvalues --- 0.03025 0.03331 0.04128 0.04215 0.04419 Eigenvalues --- 0.04451 0.04759 0.04969 0.05268 0.05843 Eigenvalues --- 0.06208 0.06704 0.07252 0.07451 0.07621 Eigenvalues --- 0.07713 0.07839 0.08525 0.09772 0.10813 Eigenvalues --- 0.10957 0.11709 0.13324 0.14125 0.16980 Eigenvalues --- 0.18702 0.22454 0.24374 0.25001 0.25313 Eigenvalues --- 0.25970 0.26558 0.27319 0.29403 0.30759 Eigenvalues --- 0.30809 0.31009 0.31430 0.31520 0.31558 Eigenvalues --- 0.32015 0.32511 0.34576 0.34708 0.37639 Eigenvalues --- 0.39665 0.42923 0.49521 0.62275 0.97057 Eigenvalues --- 1.041061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.61444103D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02280 0.04434 -0.21114 0.14400 Iteration 1 RMS(Cart)= 0.00390602 RMS(Int)= 0.00003961 Iteration 2 RMS(Cart)= 0.00001684 RMS(Int)= 0.00003688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003688 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80961 0.00445 -0.00107 0.00202 0.00098 2.81060 R2 2.54212 -0.00151 0.00039 -0.00071 -0.00026 2.54185 R3 2.06869 0.00011 -0.00006 0.00028 0.00022 2.06890 R4 5.23655 -0.00541 -0.00287 0.00204 -0.00079 5.23576 R5 2.09831 0.00015 0.00001 0.00053 0.00054 2.09885 R6 2.87122 -0.00184 -0.00134 0.00164 0.00031 2.87153 R7 3.21254 -0.03504 0.00000 0.00000 -0.00001 3.21253 R8 4.32298 -0.01419 -0.00089 -0.00295 -0.00378 4.31920 R9 2.80907 0.00586 -0.00060 0.00072 0.00012 2.80918 R10 2.09808 0.00020 0.00023 0.00037 0.00060 2.09868 R11 2.87099 -0.00135 -0.00129 0.00157 0.00026 2.87125 R12 3.21518 -0.03320 0.00000 0.00000 0.00001 3.21519 R13 4.32093 -0.01373 -0.00005 -0.00096 -0.00098 4.31995 R14 2.06936 0.00002 -0.00007 -0.00003 -0.00010 2.06926 R15 4.74759 -0.01470 -0.00061 0.00346 0.00284 4.75043 R16 5.24845 -0.00071 -0.00120 -0.00038 -0.00163 5.24681 R17 2.11664 0.00045 0.00043 0.00108 0.00151 2.11815 R18 2.12232 -0.00052 -0.00070 -0.00088 -0.00158 2.12074 R19 2.87979 -0.00356 0.00019 0.00138 0.00156 2.88135 R20 2.11648 0.00054 0.00053 0.00130 0.00183 2.11832 R21 2.12247 -0.00062 -0.00070 -0.00126 -0.00196 2.12051 R22 2.83787 0.00013 0.00009 0.00123 0.00127 2.83914 R23 2.64793 0.00150 -0.00058 0.00168 0.00115 2.64908 R24 2.30550 0.00050 -0.00019 0.00071 0.00053 2.30602 R25 2.87094 0.00460 0.00011 0.00108 0.00105 2.87199 R26 2.09639 0.01125 0.00052 0.00277 0.00328 2.09967 R27 2.84145 -0.00018 -0.00039 -0.00025 -0.00064 2.84080 R28 2.09417 0.01260 0.00070 0.00357 0.00423 2.09839 R29 2.64860 0.00148 -0.00067 0.00127 0.00068 2.64928 R30 2.30532 0.00060 -0.00027 0.00100 0.00072 2.30604 A1 2.01169 -0.00160 0.00001 0.00002 0.00003 2.01172 A2 2.08429 0.00268 -0.00022 0.00144 0.00120 2.08549 A3 2.18711 -0.00111 0.00019 -0.00139 -0.00118 2.18593 A4 1.76099 0.00206 0.00017 0.00276 0.00293 1.76392 A5 1.89359 -0.00020 -0.00083 0.00272 0.00192 1.89550 A6 2.00395 -0.00151 0.00034 0.00059 0.00098 2.00493 A7 1.92788 0.00022 0.00104 -0.00126 -0.00018 1.92771 A8 1.80946 0.00341 -0.00002 0.00215 0.00211 1.81157 A9 1.96763 0.00001 0.00018 0.00130 0.00147 1.96910 A10 1.87984 0.00032 -0.00077 -0.00493 -0.00568 1.87416 A11 1.58755 -0.00250 -0.00054 -0.00621 -0.00675 1.58080 A12 1.86180 -0.00226 -0.00105 0.00222 0.00113 1.86293 A13 2.34155 0.00164 -0.00065 0.00399 0.00332 2.34487 A14 2.00524 -0.00096 0.00026 -0.00041 -0.00015 2.00509 A15 1.92561 -0.00096 0.00111 -0.00025 0.00093 1.92655 A16 1.96942 -0.00017 0.00009 0.00106 0.00116 1.97057 A17 1.87601 0.00110 -0.00059 -0.00398 -0.00455 1.87146 A18 1.57946 -0.00146 -0.00048 -0.00414 -0.00461 1.57485 A19 1.86242 -0.00310 -0.00105 0.00209 0.00100 1.86342 A20 2.34319 0.00044 -0.00090 0.00324 0.00231 2.34550 A21 2.01588 -0.00226 -0.00013 -0.00166 -0.00180 2.01408 A22 2.18619 -0.00020 0.00063 0.00036 0.00103 2.18721 A23 1.60976 -0.00042 -0.00015 -0.00109 -0.00126 1.60849 A24 1.77443 -0.00091 -0.00010 -0.00087 -0.00100 1.77343 A25 2.08092 0.00238 -0.00051 0.00143 0.00087 2.08180 A26 2.25701 0.00268 -0.00044 0.00548 0.00502 2.26203 A27 1.88013 0.00128 -0.00056 0.00555 0.00499 1.88512 A28 1.90127 0.00029 -0.00017 -0.00028 -0.00046 1.90081 A29 1.90747 0.00013 -0.00023 0.00217 0.00193 1.90940 A30 1.93991 -0.00063 0.00011 -0.00129 -0.00116 1.93875 A31 1.86999 -0.00006 0.00026 0.00063 0.00090 1.87089 A32 1.92287 0.00060 -0.00039 -0.00229 -0.00268 1.92019 A33 1.92087 -0.00032 0.00042 0.00115 0.00155 1.92242 A34 1.93952 -0.00019 -0.00006 -0.00104 -0.00109 1.93843 A35 1.90102 -0.00008 -0.00027 -0.00056 -0.00083 1.90018 A36 1.90744 0.00026 0.00002 0.00241 0.00244 1.90988 A37 1.92168 0.00058 -0.00026 -0.00150 -0.00176 1.91992 A38 1.92216 -0.00056 0.00032 0.00035 0.00066 1.92282 A39 1.87058 0.00000 0.00025 0.00040 0.00066 1.87124 A40 1.93064 -0.00120 0.00060 -0.00167 -0.00121 1.92943 A41 2.33358 0.00053 0.00003 0.00013 0.00024 2.33382 A42 2.01893 0.00067 -0.00061 0.00149 0.00095 2.01989 A43 1.91584 -0.00266 0.00259 0.00069 0.00327 1.91911 A44 1.89743 0.00152 -0.00016 0.00004 -0.00009 1.89734 A45 2.51471 -0.00013 0.00266 0.00058 0.00326 2.51797 A46 1.53020 -0.00120 0.00005 0.00166 0.00174 1.53194 A47 1.83035 0.00032 -0.00056 -0.00002 -0.00044 1.82990 A48 1.95791 -0.00165 -0.00158 -0.00007 -0.00173 1.95618 A49 1.99428 -0.00292 0.00009 0.00136 0.00147 1.99575 A50 1.90305 0.00196 -0.00008 -0.00160 -0.00165 1.90140 A51 1.91175 -0.00299 0.00237 0.00396 0.00641 1.91815 A52 1.82599 -0.00010 0.00001 0.00173 0.00169 1.82768 A53 1.99460 -0.00290 -0.00049 0.00158 0.00113 1.99573 A54 1.95625 -0.00157 -0.00083 -0.00170 -0.00252 1.95373 A55 1.93184 -0.00077 0.00046 -0.00207 -0.00168 1.93016 A56 2.33357 0.00017 0.00005 -0.00023 -0.00013 2.33344 A57 2.01765 0.00060 -0.00053 0.00242 0.00193 2.01958 A58 1.90541 0.00180 -0.00030 0.00237 0.00205 1.90746 A59 1.13165 -0.00653 0.00081 0.00177 0.00261 1.13426 D1 3.10618 0.00009 -0.00041 -0.00336 -0.00375 3.10243 D2 -0.92847 -0.00098 0.00116 -0.00218 -0.00103 -0.92949 D3 1.06033 -0.00172 0.00035 0.00094 0.00129 1.06162 D4 -0.02073 0.00178 -0.00026 -0.00794 -0.00819 -0.02892 D5 2.22780 0.00070 0.00131 -0.00676 -0.00547 2.22233 D6 -2.06659 -0.00004 0.00050 -0.00364 -0.00315 -2.06974 D7 0.00775 -0.00243 -0.00030 -0.00134 -0.00164 0.00611 D8 -3.11239 0.00212 -0.00019 -0.00802 -0.00822 -3.12061 D9 -0.60742 0.00567 -0.00043 -0.00026 -0.00070 -0.60812 D10 -0.98691 0.00291 -0.00063 -0.00083 -0.00148 -0.98839 D11 3.13367 -0.00420 -0.00046 0.00358 0.00312 3.13679 D12 0.01354 0.00036 -0.00035 -0.00311 -0.00346 0.01007 D13 2.51851 0.00391 -0.00058 0.00465 0.00406 2.52257 D14 2.13901 0.00115 -0.00079 0.00409 0.00328 2.14229 D15 1.00163 -0.00514 0.00036 -0.00194 -0.00158 1.00005 D16 -2.11851 -0.00059 0.00047 -0.00863 -0.00816 -2.12667 D17 0.38646 0.00296 0.00023 -0.00087 -0.00064 0.38582 D18 0.00697 0.00020 0.00003 -0.00143 -0.00142 0.00555 D19 -1.19807 -0.00344 -0.00023 0.00250 0.00225 -1.19581 D20 2.75959 -0.00331 -0.00018 0.00082 0.00067 2.76026 D21 -1.24336 0.00262 -0.00003 0.00715 0.00714 -1.23623 D22 3.00202 0.00244 -0.00011 0.00534 0.00523 3.00726 D23 0.87851 0.00316 -0.00055 0.00328 0.00275 0.88126 D24 1.02466 0.00075 0.00160 0.00796 0.00956 1.03422 D25 -1.01314 0.00057 0.00151 0.00615 0.00766 -1.00548 D26 -3.13665 0.00129 0.00107 0.00409 0.00518 -3.13147 D27 3.08448 -0.00029 0.00008 0.00407 0.00416 3.08864 D28 1.04668 -0.00046 -0.00001 0.00226 0.00226 1.04894 D29 -1.07683 0.00026 -0.00045 0.00020 -0.00022 -1.07705 D30 3.04249 -0.00190 0.00030 0.00292 0.00321 3.04570 D31 1.00469 -0.00208 0.00021 0.00111 0.00131 1.00600 D32 -1.11882 -0.00136 -0.00023 -0.00095 -0.00117 -1.11999 D33 -0.99706 0.00002 0.00006 0.00214 0.00218 -0.99487 D34 -2.98568 0.00068 -0.00125 -0.00118 -0.00236 -2.98804 D35 -3.12781 -0.00020 0.00000 0.00272 0.00271 -3.12510 D36 1.16676 0.00046 -0.00131 -0.00060 -0.00184 1.16492 D37 1.03872 0.00087 0.00080 0.00264 0.00343 1.04215 D38 -0.94990 0.00153 -0.00051 -0.00067 -0.00111 -0.95101 D39 -3.11262 0.00208 0.00055 0.00465 0.00523 -3.10739 D40 0.00890 -0.00221 0.00047 0.01089 0.01139 0.02029 D41 0.92049 0.00400 -0.00088 0.00374 0.00291 0.92340 D42 -2.24118 -0.00029 -0.00096 0.00998 0.00907 -2.23211 D43 -0.88950 -0.00327 0.00125 -0.00202 -0.00082 -0.89032 D44 1.23048 -0.00272 0.00070 -0.00493 -0.00426 1.22622 D45 -3.01435 -0.00261 0.00087 -0.00341 -0.00258 -3.01693 D46 3.12436 -0.00098 -0.00025 -0.00214 -0.00239 3.12197 D47 -1.03885 -0.00043 -0.00080 -0.00504 -0.00583 -1.04468 D48 0.99950 -0.00033 -0.00064 -0.00352 -0.00414 0.99536 D49 1.06783 -0.00026 0.00109 0.00080 0.00188 1.06971 D50 -3.09538 0.00029 0.00054 -0.00210 -0.00156 -3.09694 D51 -1.05703 0.00040 0.00071 -0.00058 0.00013 -1.05690 D52 1.11628 0.00127 0.00129 0.00046 0.00173 1.11801 D53 -3.04693 0.00182 0.00074 -0.00245 -0.00171 -3.04864 D54 -1.00858 0.00193 0.00091 -0.00093 -0.00003 -1.00860 D55 -1.17878 -0.00014 0.00112 0.00155 0.00269 -1.17609 D56 3.11148 0.00007 0.00034 0.00118 0.00152 3.11300 D57 0.93825 -0.00146 0.00031 0.00179 0.00214 0.94038 D58 -1.05468 -0.00125 -0.00047 0.00142 0.00097 -1.05371 D59 1.95462 -0.00056 0.00120 0.00445 0.00552 1.96013 D60 -0.00790 0.00070 0.00025 0.00173 0.00200 -0.00590 D61 -1.86524 0.00142 0.00164 0.00949 0.01100 -1.85424 D62 2.45543 0.00268 0.00069 0.00677 0.00748 2.46291 D63 0.78643 -0.00570 -0.00019 -0.00140 -0.00161 0.78482 D64 0.00993 -0.00023 -0.00048 -0.00185 -0.00233 0.00760 D65 -2.09792 -0.00040 0.00008 0.00054 0.00060 -2.09732 D66 2.12618 -0.00042 -0.00027 0.00074 0.00046 2.12664 D67 2.11914 0.00012 -0.00088 -0.00458 -0.00546 2.11369 D68 0.01130 -0.00004 -0.00033 -0.00220 -0.00252 0.00878 D69 -2.04779 -0.00006 -0.00067 -0.00199 -0.00266 -2.05045 D70 -2.10575 0.00023 -0.00053 -0.00451 -0.00504 -2.11079 D71 2.06959 0.00006 0.00002 -0.00212 -0.00211 2.06749 D72 0.01051 0.00005 -0.00033 -0.00192 -0.00224 0.00826 D73 -2.05989 -0.00006 0.00316 0.00472 0.00787 -2.05202 D74 -1.89459 0.00242 0.00247 0.00166 0.00424 -1.89035 D75 -0.02433 0.00061 0.00401 0.00509 0.00909 -0.01524 D76 2.14982 -0.00378 0.00283 0.00672 0.00957 2.15938 D77 1.09028 -0.00007 -0.00299 0.01318 0.01015 1.10044 D78 1.25558 0.00240 -0.00368 0.01011 0.00653 1.26211 D79 3.12584 0.00060 -0.00214 0.01355 0.01137 3.13722 D80 -0.98319 -0.00380 -0.00332 0.01518 0.01185 -0.97134 D81 0.03292 -0.00120 -0.00640 -0.00979 -0.01618 0.01674 D82 -3.11556 -0.00119 -0.00146 -0.01658 -0.01801 -3.13357 D83 0.01133 0.00061 -0.00035 -0.00269 -0.00305 0.00828 D84 2.05516 -0.00198 0.00239 0.00204 0.00447 2.05963 D85 -2.08206 -0.00577 0.00105 0.00209 0.00318 -2.07888 D86 0.50919 0.00227 -0.00027 -0.00219 -0.00245 0.50673 D87 2.55301 -0.00032 0.00248 0.00254 0.00507 2.55808 D88 -1.58421 -0.00411 0.00114 0.00259 0.00378 -1.58043 D89 -2.03684 0.00280 -0.00302 -0.00350 -0.00657 -2.04341 D90 0.00699 0.00021 -0.00027 0.00124 0.00096 0.00794 D91 2.15295 -0.00358 -0.00161 0.00128 -0.00033 2.15262 D92 2.09541 0.00644 -0.00071 -0.00424 -0.00498 2.09044 D93 -2.14394 0.00385 0.00204 0.00050 0.00255 -2.14140 D94 0.00202 0.00006 0.00070 0.00054 0.00126 0.00327 D95 2.05010 -0.00015 -0.00240 -0.00628 -0.00870 2.04140 D96 -1.10954 -0.00036 0.00378 0.00207 0.00582 -1.10372 D97 0.01227 -0.00096 -0.00353 -0.00721 -0.01072 0.00154 D98 3.13580 -0.00118 0.00264 0.00114 0.00380 3.13960 D99 -2.15835 0.00362 -0.00243 -0.00930 -0.01174 -2.17010 D100 0.96518 0.00340 0.00375 -0.00095 0.00278 0.96797 D101 1.55185 0.00116 -0.00050 -0.00319 -0.00375 1.54810 D102 -2.65770 -0.00220 -0.00147 -0.00106 -0.00261 -2.66031 D103 -0.02814 0.00134 0.00621 0.01065 0.01684 -0.01130 D104 3.12793 0.00152 0.00126 0.00397 0.00520 3.13313 Item Value Threshold Converged? Maximum Force 0.001327 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.031305 0.001800 NO RMS Displacement 0.003906 0.001200 NO Predicted change in Energy=-5.399860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919026 -0.296587 0.184486 2 6 0 2.952990 0.346202 -1.156314 3 6 0 2.900928 -2.270682 -1.170872 4 6 0 2.888073 -1.641295 0.175811 5 1 0 2.840750 -3.379624 -1.169001 6 1 0 2.841908 -2.279185 1.064629 7 1 0 2.910945 0.329768 1.082393 8 1 0 2.938992 1.456694 -1.142513 9 6 0 4.093104 -0.218563 -1.987100 10 1 0 5.065308 0.147266 -1.565969 11 1 0 4.018434 0.171662 -3.036667 12 6 0 4.066446 -1.743072 -1.990493 13 1 0 5.021683 -2.144239 -1.562534 14 1 0 3.986952 -2.126310 -3.042146 15 6 0 1.470194 -2.059463 -3.362980 16 6 0 1.480913 -1.690238 -1.906685 17 6 0 1.509446 -0.170800 -1.890402 18 6 0 1.501575 0.226904 -3.340106 19 8 0 1.469687 -0.908010 -4.162536 20 1 0 0.626260 -2.138278 -1.355898 21 1 0 0.674315 0.296735 -1.327370 22 8 0 1.513747 1.300665 -3.919792 23 8 0 1.452574 -3.121545 -3.963637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487305 0.000000 3 C 2.394655 2.617442 0.000000 4 C 1.345091 2.393514 1.486556 0.000000 5 H 3.367963 3.727538 1.110576 2.198306 0.000000 6 H 2.170550 3.440578 2.236296 1.095003 2.489994 7 H 1.094816 2.239161 3.440878 2.169678 4.339734 8 H 2.198936 1.110666 3.727678 3.367210 4.837388 9 C 2.469886 1.519548 2.509722 2.855600 3.497139 10 H 2.804929 2.160852 3.269115 3.312567 4.188698 11 H 3.435664 2.168263 3.270329 3.858049 4.181716 12 C 2.852968 2.510120 1.519402 2.468156 2.203516 13 H 3.299555 3.262943 2.160321 2.797694 2.537226 14 H 3.859988 3.277004 2.168400 3.434825 2.528488 15 C 4.217980 3.585426 2.626205 3.835138 2.904272 16 C 2.895415 2.622433 1.701405 2.513818 2.290712 17 C 2.511553 1.699998 2.619818 2.886555 3.548146 18 C 3.834835 2.624841 3.591894 4.215948 4.417481 19 O 4.622880 3.579191 3.585440 4.622854 4.117031 20 H 3.319847 3.409713 2.286019 2.776495 2.545553 21 H 2.770643 2.285622 3.402047 3.303972 4.270145 22 O 4.622891 3.258717 4.715438 5.226649 5.588640 23 O 5.228555 4.707184 3.259023 4.624589 3.131074 6 7 8 9 10 6 H 0.000000 7 H 2.609926 0.000000 8 H 4.340240 2.494184 0.000000 9 C 3.889049 3.334660 2.202678 0.000000 10 H 4.213219 3.418832 2.532812 1.120875 0.000000 11 H 4.920517 4.268276 2.530676 1.122249 1.805406 12 C 3.334768 3.882586 3.496959 1.524745 2.179752 13 H 3.416374 4.191845 4.180997 2.179619 2.291922 14 H 4.266157 4.919546 4.188644 2.182633 2.917378 15 C 4.640431 5.248383 4.410351 3.487351 4.585165 16 C 3.320824 3.880722 3.551497 2.999306 4.042325 17 C 3.866904 3.324496 2.291653 2.585908 3.584769 18 C 5.242010 4.642780 2.899649 2.957210 3.981720 19 O 5.575515 5.578405 4.107459 3.477093 4.558975 20 H 3.284494 4.154070 4.279963 4.012821 4.997298 21 H 4.129828 3.287941 2.551164 3.519787 4.400010 22 O 6.278836 5.283622 3.125532 3.563206 4.414113 23 O 5.284248 6.284968 5.579288 4.393905 5.430081 11 12 13 14 15 11 H 0.000000 12 C 2.182428 0.000000 13 H 2.922837 1.120965 0.000000 14 H 2.298194 1.122125 1.805614 0.000000 15 C 3.402635 2.953701 3.982696 2.538006 0.000000 16 C 3.344031 2.587430 3.586308 2.785617 1.502410 17 C 2.779608 3.003382 4.042000 3.359846 2.395219 18 C 2.535687 3.504401 4.601440 3.435622 2.286697 19 O 2.988207 3.486869 4.572193 3.012665 1.401832 20 H 4.434823 3.520480 4.400282 3.760030 2.178719 21 H 3.757722 4.013364 4.991319 4.448052 3.213845 22 O 2.885830 4.416197 5.452490 4.316383 3.406229 23 O 4.276462 3.553282 4.411231 2.874493 1.220294 16 17 18 19 20 16 C 0.000000 17 C 1.519793 0.000000 18 C 2.393859 1.503287 0.000000 19 O 2.387650 2.389070 1.401941 0.000000 20 H 1.111098 2.221865 3.208948 3.178387 0.000000 21 H 2.221321 1.110423 2.177233 3.181540 2.435654 22 O 3.605437 2.506721 1.220306 2.222411 4.380355 23 O 2.506092 3.606721 3.406363 2.222519 2.906873 21 22 23 21 H 0.000000 22 O 2.903993 0.000000 23 O 4.386369 4.422850 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355301 -0.684590 -0.650374 2 6 0 1.182703 -1.310933 0.016548 3 6 0 1.193179 1.306418 -0.002508 4 6 0 2.357625 0.660437 -0.663282 5 1 0 1.186435 2.416046 -0.047895 6 1 0 3.127521 1.287748 -1.124554 7 1 0 3.128130 -1.321976 -1.092072 8 1 0 1.167677 -2.421163 -0.010699 9 6 0 1.009434 -0.753418 1.419468 10 1 0 1.837670 -1.139452 2.068594 11 1 0 0.045154 -1.129232 1.853483 12 6 0 1.021761 0.771242 1.409153 13 1 0 1.861990 1.152229 2.045884 14 1 0 0.067578 1.168840 1.845750 15 6 0 -1.419775 1.144832 -0.210625 16 6 0 -0.143034 0.757222 -0.901226 17 6 0 -0.143055 -0.762560 -0.895398 18 6 0 -1.426764 -1.141854 -0.211221 19 8 0 -2.143103 0.003658 0.163077 20 1 0 -0.060303 1.211428 -1.911864 21 1 0 -0.057084 -1.224202 -1.901647 22 8 0 -1.949582 -2.208308 0.068928 23 8 0 -1.935943 2.214521 0.069472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2771778 0.8891332 0.6694572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1891415886 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.137457559059 A.U. after 12 cycles Convg = 0.2425D-08 -V/T = 0.9971 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 -0.000098251 0.000871219 -0.000575532 2 6 -0.049098314 -0.018629623 -0.024794572 3 6 -0.048674686 0.020583572 -0.025440615 4 6 -0.000423038 -0.001186026 0.000077064 5 1 -0.000319748 -0.000060329 -0.000024734 6 1 0.000428391 0.000341455 0.000263046 7 1 -0.000008965 -0.000104639 0.000102098 8 1 -0.000525790 0.000006984 -0.000032750 9 6 -0.000427564 0.000257807 -0.000018049 10 1 -0.000011051 -0.000064772 0.000090395 11 1 -0.000122413 -0.000086619 0.000201628 12 6 -0.000448208 -0.000261943 -0.000073338 13 1 -0.000021375 0.000045324 0.000036291 14 1 -0.000122227 0.000098587 0.000158256 15 6 -0.000980020 0.000551991 -0.000287179 16 6 0.050346231 -0.019922429 0.025633032 17 6 0.050222886 0.017821457 0.023849940 18 6 -0.000019208 -0.000458108 -0.000198975 19 8 0.000384447 0.000076940 0.000157187 20 1 0.000069140 -0.000180124 0.000044210 21 1 -0.000191401 0.000342219 0.000493601 22 8 -0.000107700 -0.000512724 0.000188839 23 8 0.000148864 0.000469782 0.000150159 ------------------------------------------------------------------- Cartesian Forces: Max 0.050346231 RMS 0.014150833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034999455 RMS 0.004570602 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -7.69D-05 DEPred=-5.40D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D+00 1.8674D-01 Trust test= 1.42D+00 RLast= 6.22D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00542 0.00816 0.00975 0.01146 0.01217 Eigenvalues --- 0.01370 0.01770 0.01880 0.02374 0.02737 Eigenvalues --- 0.02907 0.03342 0.04027 0.04180 0.04305 Eigenvalues --- 0.04444 0.04730 0.05114 0.05261 0.05899 Eigenvalues --- 0.06202 0.06345 0.06848 0.07427 0.07616 Eigenvalues --- 0.07706 0.07839 0.08566 0.09378 0.10713 Eigenvalues --- 0.10970 0.11782 0.13289 0.13678 0.16731 Eigenvalues --- 0.18980 0.22461 0.24533 0.24994 0.25342 Eigenvalues --- 0.25854 0.26224 0.26870 0.29397 0.30741 Eigenvalues --- 0.30809 0.30969 0.31442 0.31519 0.31567 Eigenvalues --- 0.31957 0.33019 0.34572 0.34716 0.37163 Eigenvalues --- 0.40556 0.42924 0.51018 0.62247 0.97080 Eigenvalues --- 1.066461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.39698782D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17520 -0.02579 -0.08398 -0.24041 0.17498 Iteration 1 RMS(Cart)= 0.00261620 RMS(Int)= 0.00004505 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00004446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004446 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81060 0.00409 -0.00122 0.00007 -0.00111 2.80949 R2 2.54185 -0.00131 0.00058 0.00039 0.00104 2.54290 R3 2.06890 0.00002 -0.00004 0.00015 0.00011 2.06901 R4 5.23576 -0.00572 -0.00233 0.00170 -0.00058 5.23518 R5 2.09885 0.00001 0.00014 0.00022 0.00036 2.09921 R6 2.87153 -0.00221 -0.00169 0.00030 -0.00138 2.87015 R7 3.21253 -0.03500 0.00000 0.00000 0.00000 3.21253 R8 4.31920 -0.01442 -0.00145 -0.00167 -0.00305 4.31615 R9 2.80918 0.00583 -0.00073 0.00067 -0.00007 2.80911 R10 2.09868 0.00008 0.00047 0.00006 0.00053 2.09921 R11 2.87125 -0.00173 -0.00162 0.00011 -0.00152 2.86973 R12 3.21519 -0.03323 0.00000 0.00000 0.00000 3.21519 R13 4.31995 -0.01396 0.00058 -0.00215 -0.00154 4.31841 R14 2.06926 0.00000 -0.00012 -0.00001 -0.00014 2.06912 R15 4.75043 -0.01490 0.00066 0.00113 0.00177 4.75220 R16 5.24681 -0.00072 -0.00034 -0.00075 -0.00115 5.24566 R17 2.11815 0.00000 0.00098 -0.00054 0.00044 2.11859 R18 2.12074 -0.00021 -0.00139 0.00026 -0.00114 2.11960 R19 2.88135 -0.00385 0.00069 -0.00009 0.00059 2.88194 R20 2.11832 -0.00002 0.00120 -0.00080 0.00040 2.11872 R21 2.12051 -0.00017 -0.00149 0.00039 -0.00110 2.11941 R22 2.83914 -0.00058 0.00010 0.00052 0.00056 2.83970 R23 2.64908 0.00077 -0.00062 0.00004 -0.00052 2.64856 R24 2.30602 -0.00048 -0.00015 -0.00008 -0.00023 2.30579 R25 2.87199 0.00357 0.00032 -0.00060 -0.00044 2.87156 R26 2.09967 0.01043 0.00133 0.00014 0.00148 2.10115 R27 2.84080 -0.00046 -0.00078 0.00009 -0.00069 2.84012 R28 2.09839 0.01170 0.00172 0.00106 0.00272 2.10112 R29 2.64928 0.00085 -0.00081 -0.00025 -0.00096 2.64833 R30 2.30604 -0.00054 -0.00020 -0.00001 -0.00022 2.30583 A1 2.01172 -0.00171 -0.00004 -0.00012 -0.00015 2.01157 A2 2.08549 0.00259 -0.00022 0.00156 0.00132 2.08681 A3 2.18593 -0.00090 0.00024 -0.00142 -0.00115 2.18478 A4 1.76392 0.00179 0.00071 0.00183 0.00253 1.76644 A5 1.89550 -0.00009 -0.00026 0.00105 0.00082 1.89632 A6 2.00493 -0.00154 0.00082 -0.00058 0.00029 2.00523 A7 1.92771 0.00026 0.00103 -0.00033 0.00076 1.92847 A8 1.81157 0.00335 0.00084 0.00123 0.00204 1.81361 A9 1.96910 -0.00003 0.00050 0.00171 0.00220 1.97130 A10 1.87416 0.00051 -0.00254 -0.00212 -0.00463 1.86954 A11 1.58080 -0.00219 -0.00231 -0.00326 -0.00557 1.57524 A12 1.86293 -0.00237 -0.00101 -0.00001 -0.00108 1.86185 A13 2.34487 0.00132 -0.00018 0.00065 0.00044 2.34532 A14 2.00509 -0.00085 0.00052 -0.00035 0.00017 2.00526 A15 1.92655 -0.00105 0.00134 -0.00014 0.00129 1.92784 A16 1.97057 -0.00019 0.00032 0.00132 0.00164 1.97221 A17 1.87146 0.00123 -0.00228 -0.00088 -0.00313 1.86834 A18 1.57485 -0.00122 -0.00178 -0.00156 -0.00333 1.57152 A19 1.86342 -0.00317 -0.00088 -0.00046 -0.00138 1.86204 A20 2.34550 0.00018 -0.00059 0.00006 -0.00057 2.34494 A21 2.01408 -0.00223 -0.00071 -0.00030 -0.00102 2.01306 A22 2.18721 -0.00012 0.00134 -0.00188 -0.00048 2.18673 A23 1.60849 -0.00046 -0.00050 -0.00107 -0.00160 1.60689 A24 1.77343 -0.00104 -0.00065 -0.00097 -0.00165 1.77178 A25 2.08180 0.00229 -0.00062 0.00222 0.00154 2.08334 A26 2.26203 0.00259 0.00057 0.00443 0.00499 2.26702 A27 1.88512 0.00137 0.00071 0.00428 0.00499 1.89011 A28 1.90081 0.00023 -0.00046 0.00065 0.00018 1.90099 A29 1.90940 0.00004 0.00035 -0.00049 -0.00015 1.90925 A30 1.93875 -0.00054 -0.00023 -0.00011 -0.00032 1.93843 A31 1.87089 -0.00003 0.00048 0.00094 0.00142 1.87231 A32 1.92019 0.00074 -0.00122 -0.00006 -0.00127 1.91892 A33 1.92242 -0.00041 0.00110 -0.00087 0.00020 1.92262 A34 1.93843 -0.00013 -0.00038 -0.00005 -0.00042 1.93801 A35 1.90018 -0.00004 -0.00075 0.00058 -0.00019 1.90000 A36 1.90988 0.00008 0.00084 -0.00039 0.00045 1.91033 A37 1.91992 0.00062 -0.00091 -0.00009 -0.00100 1.91892 A38 1.92282 -0.00055 0.00080 -0.00074 0.00005 1.92287 A39 1.87124 0.00003 0.00042 0.00073 0.00116 1.87240 A40 1.92943 -0.00075 0.00052 0.00060 0.00093 1.93036 A41 2.33382 0.00050 0.00014 -0.00039 -0.00020 2.33362 A42 2.01989 0.00025 -0.00058 -0.00015 -0.00069 2.01920 A43 1.91911 -0.00290 0.00417 -0.00108 0.00308 1.92219 A44 1.89734 0.00159 -0.00044 0.00088 0.00048 1.89782 A45 2.51797 -0.00036 0.00409 -0.00107 0.00306 2.52103 A46 1.53194 -0.00120 0.00044 0.00137 0.00185 1.53378 A47 1.82990 0.00036 -0.00074 -0.00068 -0.00125 1.82866 A48 1.95618 -0.00166 -0.00264 0.00057 -0.00218 1.95400 A49 1.99575 -0.00303 0.00006 0.00177 0.00185 1.99760 A50 1.90140 0.00215 -0.00036 -0.00079 -0.00113 1.90027 A51 1.91815 -0.00328 0.00464 -0.00146 0.00327 1.92142 A52 1.82768 -0.00044 0.00020 0.00055 0.00069 1.82837 A53 1.99573 -0.00292 -0.00077 0.00088 0.00015 1.99588 A54 1.95373 -0.00133 -0.00171 0.00230 0.00059 1.95432 A55 1.93016 -0.00030 0.00035 0.00003 0.00028 1.93044 A56 2.33344 0.00024 0.00008 -0.00024 -0.00017 2.33327 A57 2.01958 0.00005 -0.00032 0.00020 -0.00013 2.01945 A58 1.90746 0.00115 -0.00009 -0.00044 -0.00053 1.90692 A59 1.13426 -0.00659 0.00128 0.00037 0.00168 1.13594 D1 3.10243 0.00018 -0.00157 -0.00108 -0.00264 3.09979 D2 -0.92949 -0.00093 0.00086 0.00051 0.00137 -0.92813 D3 1.06162 -0.00182 0.00052 0.00100 0.00152 1.06313 D4 -0.02892 0.00193 -0.00254 -0.00279 -0.00533 -0.03425 D5 2.22233 0.00082 -0.00010 -0.00120 -0.00132 2.22101 D6 -2.06974 -0.00007 -0.00045 -0.00071 -0.00117 -2.07091 D7 0.00611 -0.00244 -0.00085 -0.00197 -0.00283 0.00328 D8 -3.12061 0.00221 -0.00225 -0.00478 -0.00704 -3.12765 D9 -0.60812 0.00566 -0.00056 -0.00097 -0.00154 -0.60965 D10 -0.98839 0.00305 -0.00094 -0.00099 -0.00195 -0.99034 D11 3.13679 -0.00428 0.00018 -0.00013 0.00005 3.13684 D12 0.01007 0.00037 -0.00122 -0.00294 -0.00416 0.00591 D13 2.52257 0.00382 0.00047 0.00088 0.00134 2.52391 D14 2.14229 0.00121 0.00009 0.00085 0.00093 2.14322 D15 1.00005 -0.00526 -0.00036 -0.00239 -0.00275 0.99730 D16 -2.12667 -0.00061 -0.00176 -0.00520 -0.00696 -2.13363 D17 0.38582 0.00284 -0.00007 -0.00138 -0.00145 0.38437 D18 0.00555 0.00023 -0.00045 -0.00141 -0.00187 0.00368 D19 -1.19581 -0.00342 0.00003 0.00224 0.00224 -1.19357 D20 2.76026 -0.00345 -0.00068 0.00215 0.00151 2.76177 D21 -1.23623 0.00249 0.00233 0.00175 0.00409 -1.23214 D22 3.00726 0.00238 0.00182 0.00053 0.00236 3.00962 D23 0.88126 0.00322 0.00035 0.00203 0.00242 0.88368 D24 1.03422 0.00058 0.00489 0.00211 0.00701 1.04123 D25 -1.00548 0.00047 0.00439 0.00089 0.00529 -1.00019 D26 -3.13147 0.00131 0.00292 0.00239 0.00534 -3.12613 D27 3.08864 -0.00031 0.00142 0.00047 0.00191 3.09055 D28 1.04894 -0.00042 0.00091 -0.00075 0.00018 1.04913 D29 -1.07705 0.00042 -0.00056 0.00075 0.00024 -1.07681 D30 3.04570 -0.00190 0.00148 -0.00057 0.00089 3.04659 D31 1.00600 -0.00201 0.00097 -0.00179 -0.00083 1.00517 D32 -1.11999 -0.00117 -0.00050 -0.00029 -0.00078 -1.12077 D33 -0.99487 -0.00014 0.00086 0.00168 0.00253 -0.99234 D34 -2.98804 0.00097 -0.00176 0.00225 0.00056 -2.98748 D35 -3.12510 -0.00037 0.00064 0.00273 0.00337 -3.12173 D36 1.16492 0.00074 -0.00198 0.00330 0.00140 1.16632 D37 1.04215 0.00068 0.00200 0.00187 0.00387 1.04602 D38 -0.95101 0.00180 -0.00061 0.00244 0.00190 -0.94912 D39 -3.10739 0.00200 0.00221 0.00294 0.00518 -3.10221 D40 0.02029 -0.00237 0.00356 0.00553 0.00911 0.02940 D41 0.92340 0.00394 0.00002 0.00152 0.00159 0.92498 D42 -2.23211 -0.00043 0.00136 0.00411 0.00552 -2.22660 D43 -0.89032 -0.00323 0.00101 0.00094 0.00189 -0.88842 D44 1.22622 -0.00256 -0.00087 0.00117 0.00026 1.22648 D45 -3.01693 -0.00251 -0.00032 0.00216 0.00180 -3.01513 D46 3.12197 -0.00099 -0.00126 0.00042 -0.00085 3.12113 D47 -1.04468 -0.00032 -0.00315 0.00066 -0.00247 -1.04715 D48 0.99536 -0.00027 -0.00259 0.00164 -0.00094 0.99442 D49 1.06971 -0.00038 0.00191 0.00104 0.00294 1.07265 D50 -3.09694 0.00029 0.00003 0.00128 0.00131 -3.09563 D51 -1.05690 0.00034 0.00058 0.00226 0.00285 -1.05406 D52 1.11801 0.00113 0.00188 0.00130 0.00316 1.12117 D53 -3.04864 0.00180 0.00000 0.00154 0.00153 -3.04711 D54 -1.00860 0.00185 0.00055 0.00252 0.00307 -1.00554 D55 -1.17609 -0.00019 0.00243 -0.00030 0.00215 -1.17394 D56 3.11300 0.00006 0.00112 0.00060 0.00172 3.11472 D57 0.94038 -0.00147 0.00106 0.00053 0.00164 0.94203 D58 -1.05371 -0.00122 -0.00024 0.00143 0.00121 -1.05250 D59 1.96013 -0.00069 0.00305 0.00209 0.00499 1.96512 D60 -0.00590 0.00065 0.00095 0.00184 0.00281 -0.00309 D61 -1.85424 0.00130 0.00533 0.00229 0.00747 -1.84677 D62 2.46291 0.00265 0.00323 0.00204 0.00529 2.46820 D63 0.78482 -0.00557 -0.00107 0.00067 -0.00044 0.78438 D64 0.00760 -0.00019 -0.00118 -0.00231 -0.00350 0.00410 D65 -2.09732 -0.00047 0.00063 -0.00294 -0.00234 -2.09965 D66 2.12664 -0.00054 0.00017 -0.00333 -0.00317 2.12347 D67 2.11369 0.00023 -0.00273 -0.00161 -0.00433 2.10936 D68 0.00878 -0.00004 -0.00092 -0.00224 -0.00316 0.00561 D69 -2.05045 -0.00012 -0.00138 -0.00263 -0.00400 -2.05445 D70 -2.11079 0.00040 -0.00221 -0.00103 -0.00324 -2.11402 D71 2.06749 0.00012 -0.00041 -0.00166 -0.00207 2.06541 D72 0.00826 0.00004 -0.00086 -0.00205 -0.00291 0.00535 D73 -2.05202 -0.00013 0.00330 0.00393 0.00721 -2.04481 D74 -1.89035 0.00247 0.00140 0.00334 0.00488 -1.88547 D75 -0.01524 0.00053 0.00451 0.00408 0.00858 -0.00667 D76 2.15938 -0.00397 0.00255 0.00614 0.00872 2.16810 D77 1.10044 -0.00010 0.00287 -0.00315 -0.00032 1.10012 D78 1.26211 0.00249 0.00097 -0.00374 -0.00265 1.25946 D79 3.13722 0.00055 0.00409 -0.00300 0.00105 3.13827 D80 -0.97134 -0.00395 0.00213 -0.00093 0.00119 -0.97015 D81 0.01674 -0.00095 -0.00720 -0.00356 -0.01073 0.00602 D82 -3.13357 -0.00096 -0.00685 0.00212 -0.00468 -3.13825 D83 0.00828 0.00068 -0.00137 -0.00236 -0.00375 0.00454 D84 2.05963 -0.00234 0.00397 -0.00414 -0.00013 2.05950 D85 -2.07888 -0.00609 0.00148 -0.00033 0.00119 -2.07769 D86 0.50673 0.00231 -0.00124 -0.00199 -0.00322 0.50352 D87 2.55808 -0.00070 0.00411 -0.00377 0.00040 2.55848 D88 -1.58043 -0.00446 0.00162 0.00004 0.00172 -1.57871 D89 -2.04341 0.00309 -0.00565 -0.00118 -0.00690 -2.05031 D90 0.00794 0.00007 -0.00031 -0.00296 -0.00328 0.00466 D91 2.15262 -0.00368 -0.00280 0.00085 -0.00196 2.15066 D92 2.09044 0.00677 -0.00187 -0.00249 -0.00441 2.08603 D93 -2.14140 0.00376 0.00347 -0.00428 -0.00079 -2.14219 D94 0.00327 0.00001 0.00098 -0.00047 0.00053 0.00381 D95 2.04140 0.00005 -0.00196 -0.00030 -0.00230 2.03911 D96 -1.10372 -0.00072 -0.00120 -0.00618 -0.00742 -1.11114 D97 0.00154 -0.00065 -0.00396 0.00103 -0.00292 -0.00138 D98 3.13960 -0.00142 -0.00321 -0.00485 -0.00804 3.13157 D99 -2.17010 0.00404 -0.00211 -0.00179 -0.00392 -2.17402 D100 0.96797 0.00327 -0.00135 -0.00767 -0.00904 0.95892 D101 1.54810 0.00156 -0.00118 -0.00144 -0.00269 1.54542 D102 -2.66031 -0.00208 -0.00276 0.00161 -0.00123 -2.66154 D103 -0.01130 0.00100 0.00698 0.00153 0.00848 -0.00282 D104 3.13313 0.00162 0.00637 0.00625 0.01259 -3.13747 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.013548 0.001800 NO RMS Displacement 0.002618 0.001200 NO Predicted change in Energy=-2.305955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.918024 -0.296674 0.185281 2 6 0 2.953223 0.345555 -1.155106 3 6 0 2.901926 -2.270043 -1.170552 4 6 0 2.889381 -1.641984 0.176714 5 1 0 2.838475 -3.379085 -1.170052 6 1 0 2.849040 -2.279510 1.065986 7 1 0 2.909824 0.328723 1.083924 8 1 0 2.934650 1.456179 -1.142049 9 6 0 4.093727 -0.217898 -1.984910 10 1 0 5.065867 0.145073 -1.560552 11 1 0 4.020744 0.174339 -3.033201 12 6 0 4.065805 -1.742688 -1.991169 13 1 0 5.021613 -2.144481 -1.564514 14 1 0 3.984299 -2.123702 -3.042856 15 6 0 1.466440 -2.059632 -3.363293 16 6 0 1.482243 -1.689538 -1.906959 17 6 0 1.511476 -0.170316 -1.893506 18 6 0 1.503640 0.225607 -3.343321 19 8 0 1.474974 -0.909682 -4.164486 20 1 0 0.627961 -2.138370 -1.354666 21 1 0 0.676347 0.299388 -1.329433 22 8 0 1.509165 1.298781 -3.923955 23 8 0 1.445405 -3.122036 -3.963023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486719 0.000000 3 C 2.394311 2.616146 0.000000 4 C 1.345642 2.393352 1.486519 0.000000 5 H 3.368162 3.726437 1.110856 2.198611 0.000000 6 H 2.170723 3.440213 2.237183 1.094930 2.491795 7 H 1.094874 2.239514 3.440394 2.169593 4.339740 8 H 2.198766 1.110856 3.726474 3.367462 4.836301 9 C 2.469456 1.518817 2.508957 2.855011 3.497535 10 H 2.802909 2.160520 3.266117 3.308890 4.187296 11 H 3.434599 2.167062 3.270508 3.857793 4.182811 12 C 2.853996 2.509502 1.518595 2.468569 2.204170 13 H 3.301705 3.262840 2.159640 2.798354 2.538885 14 H 3.859513 3.274744 2.167596 3.434608 2.529090 15 C 4.219892 3.587692 2.629259 3.838077 2.904091 16 C 2.894651 2.621196 1.701406 2.514755 2.288442 17 C 2.513105 1.699997 2.620088 2.889678 3.546901 18 C 3.837224 2.627539 3.592269 4.218865 4.415732 19 O 4.623705 3.580113 3.584748 4.624158 4.113845 20 H 3.317780 3.408306 2.285202 2.775886 2.541619 21 H 2.770336 2.284006 3.403002 3.306800 4.269820 22 O 4.627762 3.265037 4.717787 5.231499 5.588692 23 O 5.230650 4.709788 3.262705 4.627423 3.131678 6 7 8 9 10 6 H 0.000000 7 H 2.609003 0.000000 8 H 4.340290 2.495342 0.000000 9 C 3.886831 3.334392 2.203726 0.000000 10 H 4.206141 3.416944 2.536973 1.121108 0.000000 11 H 4.919106 4.267165 2.529658 1.121646 1.806055 12 C 3.333900 3.883714 3.497608 1.525058 2.179264 13 H 3.414357 4.194116 4.183137 2.179317 2.289984 14 H 4.265639 4.919269 4.186929 2.182501 2.917936 15 C 4.645260 5.250270 4.410271 3.492071 4.589822 16 C 3.324846 3.880303 3.548254 2.998608 4.040811 17 C 3.872514 3.327087 2.288143 2.584306 3.583856 18 C 5.246685 4.646341 2.899602 2.958129 3.984245 19 O 5.578739 5.580166 4.106468 3.476634 4.559331 20 H 3.288261 4.152128 4.276307 4.012101 4.995148 21 H 4.136344 3.288400 2.544250 3.517914 4.398308 22 O 6.284818 5.289775 3.129822 3.569338 4.423443 23 O 5.288759 6.286807 5.579946 4.400063 5.436323 11 12 13 14 15 11 H 0.000000 12 C 2.182396 0.000000 13 H 2.921593 1.121178 0.000000 14 H 2.298350 1.121544 1.806087 0.000000 15 C 3.409407 2.956328 3.985230 2.538976 0.000000 16 C 3.344615 2.585480 3.584882 2.781914 1.502706 17 C 2.777430 3.001081 4.040621 3.354337 2.394121 18 C 2.536654 3.502455 4.599739 3.429752 2.285629 19 O 2.989290 3.482759 4.567629 3.004765 1.401559 20 H 4.435886 3.518589 4.398664 3.757021 2.178033 21 H 3.755456 4.012031 4.990901 4.444067 3.213379 22 O 2.892376 4.418439 5.455300 4.314628 3.405158 23 O 4.285211 3.557711 4.415623 2.879125 1.220173 16 17 18 19 20 16 C 0.000000 17 C 1.519562 0.000000 18 C 2.394029 1.502924 0.000000 19 O 2.388442 2.388587 1.401434 0.000000 20 H 1.111879 2.223552 3.210912 3.181540 0.000000 21 H 2.222348 1.111864 2.178440 3.183894 2.438369 22 O 3.605419 2.506188 1.220192 2.221786 4.380842 23 O 2.506154 3.605540 3.405017 2.221704 2.905054 21 22 23 21 H 0.000000 22 O 2.902398 0.000000 23 O 4.385589 4.421449 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356194 -0.683294 -0.652952 2 6 0 1.184915 -1.310257 0.014396 3 6 0 1.194111 1.305831 -0.000517 4 6 0 2.359297 0.662313 -0.662307 5 1 0 1.184232 2.415677 -0.046820 6 1 0 3.132067 1.289945 -1.118132 7 1 0 3.129734 -1.318963 -1.096021 8 1 0 1.167393 -2.420508 -0.017806 9 6 0 1.012814 -0.755768 1.417866 10 1 0 1.844176 -1.139473 2.064775 11 1 0 0.050645 -1.134451 1.852516 12 6 0 1.021534 0.769243 1.409597 13 1 0 1.860927 1.150386 2.047711 14 1 0 0.066291 1.163834 1.845108 15 6 0 -1.421654 1.144542 -0.212086 16 6 0 -0.142496 0.757197 -0.898995 17 6 0 -0.144173 -0.762353 -0.892973 18 6 0 -1.427652 -1.141077 -0.208845 19 8 0 -2.141612 0.004075 0.169180 20 1 0 -0.058627 1.213380 -1.909509 21 1 0 -0.057410 -1.224972 -1.900294 22 8 0 -1.954067 -2.207319 0.064801 23 8 0 -1.938917 2.214104 0.065940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2781530 0.8880669 0.6688742 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1598273592 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.137480121450 A.U. after 11 cycles Convg = 0.8201D-08 -V/T = 0.9971 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 0.000003732 -0.000002003 -0.000235472 2 6 -0.049698784 -0.017804236 -0.025354168 3 6 -0.049320985 0.019978450 -0.025578798 4 6 -0.000216426 -0.000401586 -0.000125088 5 1 -0.000053587 0.000050551 0.000056181 6 1 0.000216907 0.000270550 0.000191282 7 1 -0.000037649 -0.000046330 0.000004956 8 1 -0.000135702 -0.000024978 0.000070048 9 6 0.000098503 -0.000009370 0.000218028 10 1 -0.000106746 0.000000460 -0.000048001 11 1 -0.000043634 0.000027884 -0.000123067 12 6 0.000135416 0.000041471 0.000269377 13 1 -0.000074684 0.000018494 -0.000103393 14 1 -0.000099340 -0.000040147 -0.000139520 15 6 0.000294790 0.000200621 0.000017803 16 6 0.049170452 -0.020046217 0.025563826 17 6 0.049439391 0.017878152 0.025320352 18 6 -0.000198068 -0.000149334 0.000090142 19 8 -0.000066523 -0.000022406 0.000012719 20 1 0.000359419 0.000209686 -0.000089066 21 1 0.000295473 -0.000077478 -0.000124155 22 8 0.000142970 -0.000132313 0.000057330 23 8 -0.000104924 0.000080078 0.000048683 ------------------------------------------------------------------- Cartesian Forces: Max 0.049698784 RMS 0.014139633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034835905 RMS 0.004551342 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.26D-05 DEPred=-2.31D-05 R= 9.78D-01 SS= 1.41D+00 RLast= 4.48D-02 DXNew= 5.0454D+00 1.3426D-01 Trust test= 9.78D-01 RLast= 4.48D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00527 0.00747 0.01100 0.01175 0.01220 Eigenvalues --- 0.01361 0.01724 0.01894 0.02371 0.02738 Eigenvalues --- 0.02938 0.03343 0.03969 0.04183 0.04281 Eigenvalues --- 0.04446 0.04726 0.05085 0.05276 0.05848 Eigenvalues --- 0.05942 0.06301 0.06834 0.07440 0.07612 Eigenvalues --- 0.07706 0.07846 0.08610 0.09248 0.10619 Eigenvalues --- 0.10983 0.11663 0.13026 0.13695 0.16683 Eigenvalues --- 0.18933 0.22448 0.24509 0.25001 0.25425 Eigenvalues --- 0.26059 0.26560 0.27555 0.29393 0.30746 Eigenvalues --- 0.30811 0.30961 0.31451 0.31530 0.31570 Eigenvalues --- 0.32430 0.33363 0.34576 0.34720 0.37744 Eigenvalues --- 0.40664 0.42942 0.50796 0.62585 0.97082 Eigenvalues --- 1.066501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.28280099D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00532 0.06472 -0.08035 -0.00133 0.01165 Iteration 1 RMS(Cart)= 0.00127030 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80949 0.00434 0.00006 -0.00063 -0.00057 2.80892 R2 2.54290 -0.00185 -0.00003 0.00022 0.00020 2.54310 R3 2.06901 -0.00002 0.00002 -0.00004 -0.00003 2.06899 R4 5.23518 -0.00573 -0.00150 0.00128 -0.00021 5.23496 R5 2.09921 -0.00002 0.00004 0.00000 0.00004 2.09925 R6 2.87015 -0.00167 -0.00001 -0.00036 -0.00036 2.86979 R7 3.21253 -0.03484 0.00000 0.00000 0.00000 3.21253 R8 4.31615 -0.01449 -0.00077 -0.00101 -0.00177 4.31438 R9 2.80911 0.00591 -0.00001 -0.00022 -0.00024 2.80888 R10 2.09921 -0.00005 0.00003 -0.00004 -0.00001 2.09920 R11 2.86973 -0.00114 -0.00001 -0.00022 -0.00023 2.86950 R12 3.21519 -0.03316 0.00000 0.00000 0.00000 3.21519 R13 4.31841 -0.01392 -0.00053 -0.00080 -0.00132 4.31709 R14 2.06912 -0.00001 0.00000 -0.00005 -0.00005 2.06907 R15 4.75220 -0.01497 -0.00032 0.00063 0.00032 4.75252 R16 5.24566 -0.00075 -0.00140 0.00013 -0.00127 5.24440 R17 2.11859 -0.00011 0.00009 -0.00027 -0.00018 2.11841 R18 2.11960 0.00013 -0.00008 0.00018 0.00010 2.11970 R19 2.88194 -0.00376 0.00009 0.00035 0.00044 2.88238 R20 2.11872 -0.00011 0.00011 -0.00028 -0.00017 2.11855 R21 2.11941 0.00015 -0.00011 0.00028 0.00017 2.11958 R22 2.83970 -0.00071 0.00009 -0.00010 -0.00002 2.83969 R23 2.64856 0.00113 0.00009 -0.00039 -0.00030 2.64826 R24 2.30579 -0.00009 0.00005 -0.00011 -0.00007 2.30573 R25 2.87156 0.00372 0.00008 -0.00047 -0.00040 2.87116 R26 2.10115 0.00995 0.00027 -0.00061 -0.00035 2.10080 R27 2.84012 -0.00044 -0.00012 -0.00030 -0.00042 2.83970 R28 2.10112 0.01092 0.00034 -0.00049 -0.00015 2.10096 R29 2.64833 0.00137 0.00006 -0.00037 -0.00031 2.64801 R30 2.30583 -0.00014 0.00006 -0.00018 -0.00012 2.30571 A1 2.01157 -0.00160 0.00002 0.00031 0.00034 2.01190 A2 2.08681 0.00245 0.00014 0.00022 0.00036 2.08717 A3 2.18478 -0.00086 -0.00016 -0.00053 -0.00069 2.18409 A4 1.76644 0.00174 0.00026 0.00070 0.00095 1.76740 A5 1.89632 -0.00006 -0.00025 0.00025 0.00000 1.89633 A6 2.00523 -0.00145 0.00004 -0.00031 -0.00028 2.00495 A7 1.92847 0.00020 0.00015 -0.00034 -0.00019 1.92828 A8 1.81361 0.00315 -0.00010 0.00078 0.00067 1.81429 A9 1.97130 -0.00015 0.00017 0.00101 0.00117 1.97247 A10 1.86954 0.00064 -0.00038 -0.00083 -0.00120 1.86833 A11 1.57524 -0.00199 -0.00046 -0.00130 -0.00175 1.57349 A12 1.86185 -0.00218 0.00008 -0.00036 -0.00028 1.86156 A13 2.34532 0.00131 0.00037 -0.00033 0.00005 2.34536 A14 2.00526 -0.00079 -0.00008 0.00001 -0.00007 2.00519 A15 1.92784 -0.00111 0.00027 -0.00020 0.00007 1.92791 A16 1.97221 -0.00026 0.00014 0.00080 0.00094 1.97315 A17 1.86834 0.00124 -0.00021 -0.00043 -0.00064 1.86770 A18 1.57152 -0.00110 -0.00029 -0.00037 -0.00065 1.57087 A19 1.86204 -0.00298 0.00000 -0.00074 -0.00074 1.86130 A20 2.34494 0.00022 0.00021 -0.00074 -0.00053 2.34441 A21 2.01306 -0.00213 -0.00009 -0.00017 -0.00025 2.01281 A22 2.18673 -0.00013 -0.00001 -0.00108 -0.00109 2.18564 A23 1.60689 -0.00034 -0.00009 -0.00064 -0.00073 1.60617 A24 1.77178 -0.00100 0.00000 -0.00090 -0.00090 1.77087 A25 2.08334 0.00221 0.00010 0.00126 0.00136 2.08470 A26 2.26702 0.00242 0.00023 0.00242 0.00265 2.26967 A27 1.89011 0.00131 0.00007 0.00260 0.00267 1.89278 A28 1.90099 0.00025 0.00002 0.00005 0.00007 1.90106 A29 1.90925 0.00012 0.00005 -0.00032 -0.00027 1.90898 A30 1.93843 -0.00065 -0.00004 -0.00002 -0.00006 1.93837 A31 1.87231 -0.00011 0.00011 0.00018 0.00029 1.87259 A32 1.91892 0.00080 -0.00017 0.00031 0.00014 1.91906 A33 1.92262 -0.00039 0.00004 -0.00020 -0.00016 1.92246 A34 1.93801 -0.00016 -0.00006 0.00005 0.00000 1.93801 A35 1.90000 -0.00001 0.00003 0.00048 0.00051 1.90051 A36 1.91033 0.00009 0.00008 -0.00071 -0.00063 1.90970 A37 1.91892 0.00065 -0.00008 0.00032 0.00025 1.91916 A38 1.92287 -0.00054 -0.00005 -0.00028 -0.00032 1.92254 A39 1.87240 -0.00002 0.00008 0.00014 0.00022 1.87262 A40 1.93036 -0.00099 -0.00009 0.00043 0.00034 1.93070 A41 2.33362 0.00049 0.00001 -0.00017 -0.00017 2.33345 A42 2.01920 0.00050 0.00008 -0.00027 -0.00020 2.01900 A43 1.92219 -0.00319 0.00058 -0.00052 0.00006 1.92226 A44 1.89782 0.00151 0.00007 0.00057 0.00064 1.89847 A45 2.52103 -0.00060 0.00072 -0.00075 -0.00002 2.52101 A46 1.53378 -0.00133 0.00014 0.00068 0.00082 1.53461 A47 1.82866 0.00061 -0.00007 -0.00023 -0.00029 1.82836 A48 1.95400 -0.00161 -0.00016 0.00050 0.00033 1.95434 A49 1.99760 -0.00320 0.00012 -0.00011 0.00001 1.99761 A50 1.90027 0.00219 -0.00015 -0.00034 -0.00049 1.89978 A51 1.92142 -0.00349 0.00065 0.00022 0.00088 1.92230 A52 1.82837 -0.00040 0.00017 -0.00009 0.00008 1.82845 A53 1.99588 -0.00289 0.00008 0.00030 0.00039 1.99626 A54 1.95432 -0.00144 -0.00003 0.00035 0.00032 1.95464 A55 1.93044 -0.00049 -0.00015 0.00043 0.00027 1.93071 A56 2.33327 0.00026 0.00000 -0.00012 -0.00012 2.33314 A57 2.01945 0.00023 0.00017 -0.00029 -0.00013 2.01932 A58 1.90692 0.00128 0.00015 -0.00054 -0.00039 1.90653 A59 1.13594 -0.00664 0.00059 -0.00012 0.00048 1.13641 D1 3.09979 0.00024 -0.00026 -0.00064 -0.00090 3.09889 D2 -0.92813 -0.00103 0.00014 0.00019 0.00033 -0.92780 D3 1.06313 -0.00182 0.00024 0.00003 0.00027 1.06341 D4 -0.03425 0.00202 -0.00036 -0.00072 -0.00109 -0.03534 D5 2.22101 0.00075 0.00004 0.00011 0.00014 2.22116 D6 -2.07091 -0.00004 0.00014 -0.00006 0.00009 -2.07083 D7 0.00328 -0.00239 -0.00009 -0.00077 -0.00086 0.00242 D8 -3.12765 0.00228 -0.00044 -0.00206 -0.00251 -3.13015 D9 -0.60965 0.00560 -0.00020 -0.00010 -0.00030 -0.60996 D10 -0.99034 0.00306 -0.00035 -0.00003 -0.00039 -0.99073 D11 3.13684 -0.00426 0.00002 -0.00067 -0.00066 3.13618 D12 0.00591 0.00040 -0.00033 -0.00197 -0.00230 0.00361 D13 2.52391 0.00373 -0.00009 -0.00001 -0.00010 2.52381 D14 2.14322 0.00118 -0.00024 0.00007 -0.00018 2.14304 D15 0.99730 -0.00527 0.00021 -0.00133 -0.00111 0.99620 D16 -2.13363 -0.00060 -0.00013 -0.00262 -0.00275 -2.13638 D17 0.38437 0.00272 0.00011 -0.00066 -0.00055 0.38382 D18 0.00368 0.00018 -0.00004 -0.00059 -0.00063 0.00305 D19 -1.19357 -0.00344 0.00011 0.00069 0.00080 -1.19277 D20 2.76177 -0.00350 0.00027 0.00073 0.00101 2.76278 D21 -1.23214 0.00239 0.00025 0.00032 0.00057 -1.23157 D22 3.00962 0.00231 0.00008 0.00026 0.00034 3.00996 D23 0.88368 0.00314 0.00002 0.00073 0.00075 0.88443 D24 1.04123 0.00044 0.00057 0.00045 0.00102 1.04225 D25 -1.00019 0.00036 0.00040 0.00038 0.00078 -0.99941 D26 -3.12613 0.00119 0.00034 0.00085 0.00120 -3.12494 D27 3.09055 -0.00024 0.00025 -0.00024 0.00002 3.09057 D28 1.04913 -0.00032 0.00009 -0.00030 -0.00021 1.04891 D29 -1.07681 0.00051 0.00003 0.00017 0.00020 -1.07661 D30 3.04659 -0.00187 0.00037 -0.00074 -0.00037 3.04622 D31 1.00517 -0.00195 0.00020 -0.00081 -0.00061 1.00456 D32 -1.12077 -0.00112 0.00015 -0.00034 -0.00019 -1.12096 D33 -0.99234 -0.00015 0.00001 0.00108 0.00109 -0.99126 D34 -2.98748 0.00101 -0.00046 0.00126 0.00079 -2.98668 D35 -3.12173 -0.00041 0.00021 0.00144 0.00164 -3.12009 D36 1.16632 0.00074 -0.00027 0.00162 0.00135 1.16767 D37 1.04602 0.00060 0.00017 0.00089 0.00106 1.04708 D38 -0.94912 0.00175 -0.00030 0.00107 0.00077 -0.94835 D39 -3.10221 0.00190 0.00033 0.00145 0.00178 -3.10043 D40 0.02940 -0.00248 0.00065 0.00265 0.00331 0.03271 D41 0.92498 0.00395 -0.00005 0.00051 0.00046 0.92544 D42 -2.22660 -0.00043 0.00027 0.00171 0.00199 -2.22461 D43 -0.88842 -0.00321 0.00020 0.00050 0.00071 -0.88771 D44 1.22648 -0.00251 0.00009 0.00125 0.00135 1.22783 D45 -3.01513 -0.00249 0.00025 0.00130 0.00155 -3.01358 D46 3.12113 -0.00093 -0.00004 -0.00001 -0.00005 3.12108 D47 -1.04715 -0.00022 -0.00015 0.00074 0.00059 -1.04657 D48 0.99442 -0.00021 0.00000 0.00079 0.00078 0.99521 D49 1.07265 -0.00041 0.00013 0.00054 0.00067 1.07332 D50 -3.09563 0.00029 0.00002 0.00129 0.00131 -3.09432 D51 -1.05406 0.00031 0.00018 0.00133 0.00151 -1.05255 D52 1.12117 0.00104 0.00005 0.00027 0.00032 1.12149 D53 -3.04711 0.00174 -0.00006 0.00102 0.00096 -3.04615 D54 -1.00554 0.00176 0.00010 0.00106 0.00115 -1.00438 D55 -1.17394 -0.00016 0.00027 -0.00011 0.00016 -1.17378 D56 3.11472 -0.00002 0.00000 0.00012 0.00012 3.11484 D57 0.94203 -0.00142 0.00033 0.00020 0.00053 0.94255 D58 -1.05250 -0.00127 0.00006 0.00043 0.00049 -1.05202 D59 1.96512 -0.00063 0.00059 0.00080 0.00139 1.96651 D60 -0.00309 0.00059 0.00010 0.00059 0.00069 -0.00240 D61 -1.84677 0.00136 0.00071 0.00074 0.00145 -1.84532 D62 2.46820 0.00258 0.00022 0.00054 0.00075 2.46895 D63 0.78438 -0.00558 -0.00008 0.00003 -0.00005 0.78433 D64 0.00410 -0.00016 -0.00022 -0.00101 -0.00123 0.00286 D65 -2.09965 -0.00048 -0.00017 -0.00186 -0.00203 -2.10169 D66 2.12347 -0.00052 -0.00019 -0.00206 -0.00225 2.12122 D67 2.10936 0.00026 -0.00034 -0.00076 -0.00109 2.10827 D68 0.00561 -0.00006 -0.00029 -0.00160 -0.00189 0.00372 D69 -2.05445 -0.00010 -0.00030 -0.00181 -0.00211 -2.05656 D70 -2.11402 0.00038 -0.00028 -0.00047 -0.00075 -2.11477 D71 2.06541 0.00006 -0.00023 -0.00132 -0.00155 2.06386 D72 0.00535 0.00002 -0.00025 -0.00152 -0.00177 0.00358 D73 -2.04481 -0.00023 0.00032 -0.00032 0.00000 -2.04482 D74 -1.88547 0.00230 -0.00005 -0.00040 -0.00045 -1.88592 D75 -0.00667 0.00034 0.00064 -0.00003 0.00062 -0.00605 D76 2.16810 -0.00416 0.00064 -0.00001 0.00064 2.16874 D77 1.10012 0.00005 0.00067 0.00456 0.00523 1.10535 D78 1.25946 0.00258 0.00031 0.00448 0.00478 1.26424 D79 3.13827 0.00062 0.00099 0.00486 0.00585 -3.13907 D80 -0.97015 -0.00388 0.00100 0.00487 0.00587 -0.96428 D81 0.00602 -0.00077 -0.00100 0.00046 -0.00054 0.00548 D82 -3.13825 -0.00100 -0.00129 -0.00345 -0.00474 3.14019 D83 0.00454 0.00076 -0.00017 -0.00087 -0.00104 0.00349 D84 2.05950 -0.00246 0.00061 -0.00083 -0.00022 2.05928 D85 -2.07769 -0.00630 0.00074 -0.00028 0.00047 -2.07722 D86 0.50352 0.00241 -0.00001 -0.00103 -0.00105 0.50247 D87 2.55848 -0.00081 0.00076 -0.00099 -0.00022 2.55826 D88 -1.57871 -0.00466 0.00090 -0.00044 0.00047 -1.57824 D89 -2.05031 0.00342 -0.00084 -0.00043 -0.00127 -2.05157 D90 0.00466 0.00020 -0.00006 -0.00039 -0.00045 0.00421 D91 2.15066 -0.00365 0.00007 0.00016 0.00024 2.15090 D92 2.08603 0.00695 -0.00065 -0.00083 -0.00149 2.08454 D93 -2.14219 0.00373 0.00012 -0.00078 -0.00066 -2.14286 D94 0.00381 -0.00011 0.00026 -0.00023 0.00002 0.00383 D95 2.03911 -0.00001 -0.00031 0.00035 0.00005 2.03915 D96 -1.11114 -0.00066 0.00059 0.00382 0.00441 -1.10673 D97 -0.00138 -0.00067 -0.00054 0.00069 0.00015 -0.00122 D98 3.13157 -0.00132 0.00035 0.00416 0.00451 3.13608 D99 -2.17402 0.00402 -0.00074 0.00017 -0.00057 -2.17458 D100 0.95892 0.00337 0.00015 0.00365 0.00380 0.96272 D101 1.54542 0.00164 -0.00054 -0.00042 -0.00097 1.54445 D102 -2.66154 -0.00200 -0.00028 -0.00007 -0.00035 -2.66190 D103 -0.00282 0.00091 0.00096 -0.00073 0.00024 -0.00258 D104 -3.13747 0.00143 0.00025 -0.00351 -0.00327 -3.14073 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008668 0.001800 NO RMS Displacement 0.001270 0.001200 NO Predicted change in Energy=-3.912048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917585 -0.296961 0.185296 2 6 0 2.952682 0.345500 -1.154645 3 6 0 2.902324 -2.270147 -1.170440 4 6 0 2.890014 -1.642400 0.176836 5 1 0 2.837975 -3.379133 -1.170095 6 1 0 2.852147 -2.278940 1.066890 7 1 0 2.908771 0.327874 1.084308 8 1 0 2.932299 1.456106 -1.141037 9 6 0 4.093541 -0.217267 -1.984077 10 1 0 5.065373 0.145512 -1.559101 11 1 0 4.020661 0.175541 -3.032216 12 6 0 4.065585 -1.742285 -1.991380 13 1 0 5.021838 -2.144618 -1.566469 14 1 0 3.982308 -2.122235 -3.043411 15 6 0 1.466837 -2.059872 -3.363252 16 6 0 1.482828 -1.689414 -1.907022 17 6 0 1.511635 -0.170386 -1.894401 18 6 0 1.504042 0.224791 -3.344192 19 8 0 1.475691 -0.910532 -4.165039 20 1 0 0.629054 -2.138127 -1.354220 21 1 0 0.676843 0.299741 -1.330343 22 8 0 1.513397 1.297661 -3.925203 23 8 0 1.440818 -3.122405 -3.962485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486415 0.000000 3 C 2.394100 2.616180 0.000000 4 C 1.345748 2.393432 1.486395 0.000000 5 H 3.367967 3.726431 1.110851 2.198448 0.000000 6 H 2.170192 3.439915 2.237910 1.094903 2.492936 7 H 1.094861 2.239453 3.440006 2.169294 4.339268 8 H 2.198322 1.110876 3.726489 3.367390 4.836246 9 C 2.468886 1.518625 2.509048 2.854650 3.498057 10 H 2.802088 2.160334 3.265769 3.307914 4.187571 11 H 3.434009 2.166734 3.270822 3.857627 4.183533 12 C 2.853907 2.509488 1.518473 2.468422 2.204723 13 H 3.303088 3.263693 2.159846 2.799287 2.539763 14 H 3.858731 3.273726 2.167087 3.434143 2.529546 15 C 4.219563 3.587687 2.629309 3.838221 2.903516 16 C 2.894002 2.620576 1.701403 2.514925 2.287932 17 C 2.513534 1.699998 2.620521 2.890809 3.546808 18 C 3.837657 2.628163 3.592367 4.219592 4.415239 19 O 4.623953 3.580725 3.584893 4.624697 4.113331 20 H 3.316229 3.406975 2.284504 2.775215 2.540340 21 H 2.770224 2.283070 3.403330 3.307813 4.269693 22 O 4.627177 3.264068 4.716682 5.231229 5.587264 23 O 5.231449 4.711270 3.264638 4.628668 3.132954 6 7 8 9 10 6 H 0.000000 7 H 2.607487 0.000000 8 H 4.339578 2.495119 0.000000 9 C 3.885866 3.334043 2.204399 0.000000 10 H 4.203828 3.416401 2.538195 1.121013 0.000000 11 H 4.918595 4.266763 2.530007 1.121698 1.806209 12 C 3.333684 3.883766 3.498160 1.525292 2.179500 13 H 3.414701 4.195817 4.184779 2.179636 2.290555 14 H 4.265723 4.918697 4.186414 2.182536 2.918712 15 C 4.646852 5.249885 4.409979 3.492405 4.590005 16 C 3.326670 3.879539 3.547111 2.998162 4.040128 17 C 3.874560 3.327606 2.287208 2.583888 3.583472 18 C 5.248209 4.647096 2.899991 2.958180 3.984459 19 O 5.580345 5.580593 4.106979 3.477118 4.559820 20 H 3.289946 4.150264 4.274213 4.011121 4.993787 21 H 4.138631 3.288288 2.541673 3.516886 4.397194 22 O 6.285326 5.289873 3.128893 3.566528 4.420681 23 O 5.291304 6.287244 5.581026 4.403506 5.439939 11 12 13 14 15 11 H 0.000000 12 C 2.182525 0.000000 13 H 2.921285 1.121089 0.000000 14 H 2.298124 1.121635 1.806234 0.000000 15 C 3.410085 2.955738 3.984174 2.536491 0.000000 16 C 3.344356 2.584675 3.584379 2.779589 1.502697 17 C 2.776598 3.000489 4.040625 3.351740 2.393676 18 C 2.536361 3.501570 4.598835 3.426485 2.285045 19 O 2.989936 3.481976 4.566255 3.001566 1.401400 20 H 4.435282 3.517444 4.397913 3.754721 2.178121 21 H 3.754053 4.011286 4.990954 4.441471 3.213188 22 O 2.888417 4.415270 5.451795 4.309149 3.404553 23 O 4.289224 3.560813 4.418220 2.881703 1.220137 16 17 18 19 20 16 C 0.000000 17 C 1.519353 0.000000 18 C 2.393760 1.502703 0.000000 19 O 2.388587 2.388494 1.401268 0.000000 20 H 1.111694 2.223229 3.210759 3.181900 0.000000 21 H 2.222365 1.111782 2.178408 3.184089 2.438453 22 O 3.605080 2.505858 1.220128 2.221500 4.381399 23 O 2.506024 3.605052 3.404410 2.221402 2.903586 21 22 23 21 H 0.000000 22 O 2.903268 0.000000 23 O 4.384394 4.420819 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356790 -0.680071 -0.654129 2 6 0 1.186291 -1.309374 0.011709 3 6 0 1.193287 1.306778 0.001923 4 6 0 2.359296 0.665660 -0.660466 5 1 0 1.181854 2.416648 -0.043342 6 1 0 3.133439 1.293668 -1.113370 7 1 0 3.131018 -1.313778 -1.098770 8 1 0 1.169388 -2.419543 -0.024104 9 6 0 1.013924 -0.757954 1.416148 10 1 0 1.845911 -1.141744 2.062037 11 1 0 0.052189 -1.138760 1.850035 12 6 0 1.020348 0.767315 1.410764 13 1 0 1.857974 1.148752 2.050863 14 1 0 0.063505 1.159330 1.845321 15 6 0 -1.422355 1.143615 -0.210343 16 6 0 -0.142733 0.758137 -0.897419 17 6 0 -0.143979 -0.761211 -0.893772 18 6 0 -1.427091 -1.141425 -0.210269 19 8 0 -2.141716 0.002513 0.169561 20 1 0 -0.058402 1.215859 -1.906994 21 1 0 -0.056477 -1.222587 -1.901509 22 8 0 -1.951092 -2.208329 0.065142 23 8 0 -1.942574 2.212482 0.064667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785576 0.8879959 0.6688289 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1748780267 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.137484114095 A.U. after 11 cycles Convg = 0.3855D-08 -V/T = 0.9971 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 -0.000052662 -0.000184458 -0.000026967 2 6 -0.049794633 -0.017621769 -0.025536628 3 6 -0.049379953 0.019959604 -0.025544365 4 6 -0.000129804 -0.000167741 -0.000069945 5 1 0.000031439 0.000044989 0.000038966 6 1 0.000136277 0.000166412 0.000128105 7 1 -0.000018035 0.000004345 0.000003926 8 1 -0.000002427 -0.000014383 0.000040081 9 6 0.000149435 -0.000119189 0.000102925 10 1 -0.000057080 -0.000000552 -0.000045491 11 1 0.000000560 0.000014037 -0.000105408 12 6 0.000159773 0.000133670 0.000141085 13 1 -0.000056998 0.000026103 -0.000083841 14 1 -0.000027987 -0.000028495 -0.000113887 15 6 -0.000220455 -0.000013643 0.000053216 16 6 0.049244038 -0.020116911 0.025537128 17 6 0.049333221 0.017861676 0.025658382 18 6 0.000280079 0.000019744 0.000089815 19 8 -0.000066915 -0.000032558 -0.000033814 20 1 0.000217922 0.000149601 -0.000081408 21 1 0.000182782 -0.000089161 -0.000127090 22 8 -0.000033306 0.000075580 -0.000028427 23 8 0.000104729 -0.000066902 0.000003641 ------------------------------------------------------------------- Cartesian Forces: Max 0.049794633 RMS 0.014154946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034844193 RMS 0.004550679 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.99D-06 DEPred=-3.91D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D+00 5.6887D-02 Trust test= 1.02D+00 RLast= 1.90D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00484 0.00775 0.01067 0.01195 0.01349 Eigenvalues --- 0.01386 0.01695 0.01976 0.02368 0.02767 Eigenvalues --- 0.02978 0.03321 0.03952 0.04203 0.04430 Eigenvalues --- 0.04461 0.04768 0.05129 0.05350 0.05580 Eigenvalues --- 0.05884 0.06271 0.06833 0.07450 0.07610 Eigenvalues --- 0.07713 0.07874 0.08567 0.08923 0.10229 Eigenvalues --- 0.10924 0.11115 0.12999 0.13795 0.16673 Eigenvalues --- 0.19089 0.22493 0.24549 0.25002 0.25462 Eigenvalues --- 0.26077 0.26595 0.27383 0.29458 0.30805 Eigenvalues --- 0.30858 0.30971 0.31444 0.31532 0.31573 Eigenvalues --- 0.32161 0.32969 0.34577 0.34724 0.37901 Eigenvalues --- 0.42145 0.42981 0.52427 0.62311 0.97116 Eigenvalues --- 1.080601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27179870D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.11208 0.00431 -0.18491 0.05190 0.01662 Iteration 1 RMS(Cart)= 0.00102397 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000264 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80892 0.00450 -0.00025 0.00013 -0.00012 2.80880 R2 2.54310 -0.00191 0.00014 -0.00017 -0.00003 2.54307 R3 2.06899 0.00001 0.00000 0.00004 0.00004 2.06903 R4 5.23496 -0.00572 -0.00044 0.00043 0.00000 5.23496 R5 2.09925 -0.00001 0.00000 -0.00002 -0.00001 2.09924 R6 2.86979 -0.00150 -0.00021 0.00036 0.00015 2.86994 R7 3.21253 -0.03484 0.00000 0.00000 0.00000 3.21253 R8 4.31438 -0.01443 -0.00041 -0.00107 -0.00147 4.31291 R9 2.80888 0.00596 -0.00004 -0.00011 -0.00016 2.80872 R10 2.09920 -0.00005 0.00001 -0.00014 -0.00013 2.09908 R11 2.86950 -0.00098 -0.00021 0.00054 0.00033 2.86982 R12 3.21519 -0.03314 0.00000 0.00000 0.00000 3.21518 R13 4.31709 -0.01383 -0.00044 -0.00062 -0.00104 4.31604 R14 2.06907 0.00000 -0.00001 0.00002 0.00001 2.06908 R15 4.75252 -0.01496 -0.00015 0.00024 0.00011 4.75262 R16 5.24440 -0.00071 -0.00055 -0.00084 -0.00139 5.24301 R17 2.11841 -0.00007 -0.00010 -0.00011 -0.00021 2.11820 R18 2.11970 0.00010 0.00003 0.00025 0.00027 2.11997 R19 2.88238 -0.00383 -0.00001 0.00014 0.00013 2.88251 R20 2.11855 -0.00009 -0.00013 -0.00013 -0.00026 2.11829 R21 2.11958 0.00012 0.00007 0.00027 0.00034 2.11992 R22 2.83969 -0.00063 0.00000 -0.00004 -0.00004 2.83965 R23 2.64826 0.00132 -0.00016 0.00020 0.00005 2.64831 R24 2.30573 0.00005 -0.00007 0.00013 0.00006 2.30578 R25 2.87116 0.00391 -0.00017 0.00004 -0.00013 2.87103 R26 2.10080 0.00997 -0.00010 -0.00040 -0.00051 2.10029 R27 2.83970 -0.00029 -0.00007 -0.00012 -0.00019 2.83951 R28 2.10096 0.01093 0.00000 -0.00045 -0.00047 2.10050 R29 2.64801 0.00156 -0.00018 0.00032 0.00014 2.64815 R30 2.30571 0.00008 -0.00009 0.00016 0.00007 2.30578 A1 2.01190 -0.00161 0.00003 0.00031 0.00034 2.01224 A2 2.08717 0.00243 0.00014 -0.00001 0.00012 2.08729 A3 2.18409 -0.00083 -0.00017 -0.00029 -0.00046 2.18363 A4 1.76740 0.00174 0.00021 0.00082 0.00103 1.76842 A5 1.89633 -0.00007 -0.00015 0.00008 -0.00007 1.89626 A6 2.00495 -0.00143 -0.00010 -0.00014 -0.00024 2.00471 A7 1.92828 0.00021 0.00013 -0.00034 -0.00021 1.92807 A8 1.81429 0.00310 0.00006 0.00020 0.00026 1.81455 A9 1.97247 -0.00020 0.00029 0.00043 0.00072 1.97320 A10 1.86833 0.00067 -0.00020 -0.00026 -0.00046 1.86787 A11 1.57349 -0.00195 -0.00032 -0.00071 -0.00102 1.57246 A12 1.86156 -0.00214 -0.00024 0.00010 -0.00014 1.86143 A13 2.34536 0.00136 -0.00015 0.00016 0.00001 2.34537 A14 2.00519 -0.00079 -0.00002 -0.00017 -0.00018 2.00500 A15 1.92791 -0.00109 0.00015 -0.00017 -0.00002 1.92788 A16 1.97315 -0.00029 0.00023 0.00038 0.00061 1.97376 A17 1.86770 0.00123 -0.00001 -0.00014 -0.00015 1.86755 A18 1.57087 -0.00110 -0.00009 0.00005 -0.00003 1.57084 A19 1.86130 -0.00293 -0.00035 -0.00011 -0.00046 1.86084 A20 2.34441 0.00027 -0.00029 -0.00007 -0.00035 2.34406 A21 2.01281 -0.00211 0.00001 -0.00015 -0.00013 2.01268 A22 2.18564 -0.00011 -0.00031 -0.00091 -0.00122 2.18442 A23 1.60617 -0.00028 -0.00017 -0.00046 -0.00063 1.60554 A24 1.77087 -0.00094 -0.00017 -0.00076 -0.00093 1.76994 A25 2.08470 0.00219 0.00030 0.00107 0.00136 2.08606 A26 2.26967 0.00234 0.00048 0.00191 0.00238 2.27205 A27 1.89278 0.00123 0.00042 0.00200 0.00242 1.89520 A28 1.90106 0.00025 0.00009 0.00007 0.00017 1.90122 A29 1.90898 0.00016 -0.00023 0.00018 -0.00005 1.90893 A30 1.93837 -0.00068 0.00006 -0.00014 -0.00007 1.93830 A31 1.87259 -0.00012 0.00014 -0.00012 0.00002 1.87262 A32 1.91906 0.00080 0.00009 0.00015 0.00023 1.91929 A33 1.92246 -0.00039 -0.00015 -0.00014 -0.00029 1.92217 A34 1.93801 -0.00014 0.00004 0.00006 0.00011 1.93812 A35 1.90051 -0.00002 0.00014 0.00039 0.00054 1.90104 A36 1.90970 0.00012 -0.00025 -0.00014 -0.00039 1.90931 A37 1.91916 0.00063 0.00008 0.00010 0.00017 1.91934 A38 1.92254 -0.00055 -0.00013 -0.00024 -0.00036 1.92218 A39 1.87262 -0.00003 0.00012 -0.00018 -0.00006 1.87255 A40 1.93070 -0.00107 0.00023 -0.00031 -0.00008 1.93063 A41 2.33345 0.00050 -0.00007 -0.00006 -0.00013 2.33333 A42 2.01900 0.00057 -0.00016 0.00038 0.00022 2.01922 A43 1.92226 -0.00319 0.00014 -0.00013 0.00002 1.92227 A44 1.89847 0.00144 0.00017 0.00021 0.00038 1.89885 A45 2.52101 -0.00058 0.00017 -0.00011 0.00007 2.52107 A46 1.53461 -0.00139 0.00018 0.00047 0.00066 1.53526 A47 1.82836 0.00066 -0.00016 0.00018 0.00003 1.82839 A48 1.95434 -0.00166 -0.00005 0.00007 0.00002 1.95436 A49 1.99761 -0.00317 0.00015 -0.00012 0.00004 1.99765 A50 1.89978 0.00221 -0.00008 -0.00013 -0.00021 1.89957 A51 1.92230 -0.00357 -0.00001 -0.00024 -0.00024 1.92205 A52 1.82845 -0.00037 0.00000 0.00012 0.00012 1.82857 A53 1.99626 -0.00290 0.00003 0.00029 0.00033 1.99659 A54 1.95464 -0.00144 0.00033 0.00042 0.00075 1.95539 A55 1.93071 -0.00060 0.00016 -0.00026 -0.00010 1.93062 A56 2.33314 0.00029 -0.00003 -0.00002 -0.00004 2.33310 A57 2.01932 0.00031 -0.00016 0.00028 0.00013 2.01945 A58 1.90653 0.00139 -0.00023 0.00027 0.00003 1.90656 A59 1.13641 -0.00664 0.00016 0.00002 0.00019 1.13660 D1 3.09889 0.00029 -0.00010 0.00006 -0.00004 3.09885 D2 -0.92780 -0.00103 0.00035 0.00023 0.00058 -0.92721 D3 1.06341 -0.00179 0.00016 0.00031 0.00047 1.06388 D4 -0.03534 0.00205 -0.00004 -0.00038 -0.00043 -0.03576 D5 2.22116 0.00073 0.00040 -0.00021 0.00019 2.22135 D6 -2.07083 -0.00003 0.00021 -0.00013 0.00008 -2.07074 D7 0.00242 -0.00237 -0.00028 -0.00089 -0.00118 0.00124 D8 -3.13015 0.00228 -0.00044 -0.00205 -0.00249 -3.13264 D9 -0.60996 0.00558 -0.00020 -0.00051 -0.00071 -0.61067 D10 -0.99073 0.00303 -0.00022 -0.00061 -0.00083 -0.99155 D11 3.13618 -0.00423 -0.00034 -0.00042 -0.00076 3.13542 D12 0.00361 0.00042 -0.00049 -0.00158 -0.00207 0.00154 D13 2.52381 0.00372 -0.00025 -0.00004 -0.00030 2.52351 D14 2.14304 0.00117 -0.00028 -0.00014 -0.00041 2.14263 D15 0.99620 -0.00523 -0.00021 -0.00112 -0.00133 0.99486 D16 -2.13638 -0.00058 -0.00037 -0.00228 -0.00265 -2.13903 D17 0.38382 0.00272 -0.00013 -0.00074 -0.00087 0.38295 D18 0.00305 0.00017 -0.00015 -0.00084 -0.00099 0.00206 D19 -1.19277 -0.00345 0.00020 0.00087 0.00107 -1.19170 D20 2.76278 -0.00353 0.00035 0.00064 0.00100 2.76377 D21 -1.23157 0.00238 -0.00013 0.00048 0.00035 -1.23122 D22 3.00996 0.00230 -0.00022 0.00048 0.00025 3.01021 D23 0.88443 0.00312 0.00008 0.00063 0.00070 0.88514 D24 1.04225 0.00043 0.00010 0.00036 0.00045 1.04270 D25 -0.99941 0.00034 0.00000 0.00036 0.00036 -0.99905 D26 -3.12494 0.00116 0.00031 0.00050 0.00081 -3.12413 D27 3.09057 -0.00021 -0.00014 0.00035 0.00021 3.09078 D28 1.04891 -0.00030 -0.00023 0.00035 0.00011 1.04903 D29 -1.07661 0.00052 0.00007 0.00050 0.00056 -1.07605 D30 3.04622 -0.00184 -0.00020 -0.00013 -0.00033 3.04589 D31 1.00456 -0.00193 -0.00029 -0.00013 -0.00042 1.00414 D32 -1.12096 -0.00111 0.00001 0.00001 0.00003 -1.12094 D33 -0.99126 -0.00017 0.00019 0.00097 0.00117 -0.99009 D34 -2.98668 0.00097 0.00024 0.00103 0.00127 -2.98541 D35 -3.12009 -0.00045 0.00037 0.00116 0.00153 -3.11856 D36 1.16767 0.00069 0.00042 0.00121 0.00163 1.16930 D37 1.04708 0.00057 0.00027 0.00073 0.00100 1.04808 D38 -0.94835 0.00172 0.00032 0.00079 0.00110 -0.94725 D39 -3.10043 0.00184 0.00036 0.00089 0.00124 -3.09918 D40 0.03271 -0.00254 0.00050 0.00196 0.00246 0.03517 D41 0.92544 0.00392 -0.00008 0.00065 0.00057 0.92602 D42 -2.22461 -0.00045 0.00006 0.00173 0.00179 -2.22281 D43 -0.88771 -0.00321 0.00044 0.00037 0.00082 -0.88690 D44 1.22783 -0.00252 0.00066 0.00079 0.00145 1.22928 D45 -3.01358 -0.00251 0.00074 0.00072 0.00146 -3.01212 D46 3.12108 -0.00091 0.00015 0.00043 0.00058 3.12165 D47 -1.04657 -0.00022 0.00036 0.00085 0.00121 -1.04536 D48 0.99521 -0.00020 0.00045 0.00078 0.00122 0.99643 D49 1.07332 -0.00040 0.00025 0.00045 0.00071 1.07402 D50 -3.09432 0.00029 0.00047 0.00087 0.00134 -3.09298 D51 -1.05255 0.00031 0.00055 0.00080 0.00135 -1.05120 D52 1.12149 0.00105 0.00027 -0.00009 0.00018 1.12167 D53 -3.04615 0.00174 0.00049 0.00033 0.00082 -3.04534 D54 -1.00438 0.00176 0.00057 0.00026 0.00083 -1.00355 D55 -1.17378 -0.00013 0.00002 0.00062 0.00065 -1.17313 D56 3.11484 -0.00001 0.00004 0.00036 0.00039 3.11523 D57 0.94255 -0.00139 0.00009 0.00094 0.00104 0.94359 D58 -1.05202 -0.00127 0.00011 0.00067 0.00078 -1.05124 D59 1.96651 -0.00060 0.00031 0.00179 0.00211 1.96862 D60 -0.00240 0.00060 0.00022 0.00080 0.00103 -0.00137 D61 -1.84532 0.00143 0.00009 0.00172 0.00180 -1.84352 D62 2.46895 0.00263 0.00000 0.00073 0.00072 2.46968 D63 0.78433 -0.00561 0.00013 -0.00035 -0.00022 0.78411 D64 0.00286 -0.00015 -0.00037 -0.00099 -0.00136 0.00150 D65 -2.10169 -0.00046 -0.00063 -0.00159 -0.00222 -2.10390 D66 2.12122 -0.00047 -0.00074 -0.00129 -0.00202 2.11919 D67 2.10827 0.00025 -0.00015 -0.00089 -0.00105 2.10722 D68 0.00372 -0.00005 -0.00041 -0.00149 -0.00190 0.00182 D69 -2.05656 -0.00006 -0.00053 -0.00118 -0.00171 -2.05827 D70 -2.11477 0.00035 -0.00002 -0.00103 -0.00105 -2.11583 D71 2.06386 0.00004 -0.00028 -0.00163 -0.00191 2.06196 D72 0.00358 0.00004 -0.00039 -0.00133 -0.00172 0.00187 D73 -2.04482 -0.00014 0.00049 0.00040 0.00089 -2.04393 D74 -1.88592 0.00234 0.00045 -0.00042 0.00003 -1.88589 D75 -0.00605 0.00037 0.00068 0.00068 0.00136 -0.00469 D76 2.16874 -0.00409 0.00073 0.00070 0.00144 2.17017 D77 1.10535 0.00001 -0.00073 -0.00067 -0.00140 1.10395 D78 1.26424 0.00250 -0.00077 -0.00148 -0.00225 1.26199 D79 -3.13907 0.00053 -0.00054 -0.00039 -0.00093 -3.14000 D80 -0.96428 -0.00394 -0.00049 -0.00037 -0.00085 -0.96513 D81 0.00548 -0.00077 -0.00059 0.00024 -0.00035 0.00513 D82 3.14019 -0.00090 0.00039 0.00109 0.00149 -3.14151 D83 0.00349 0.00077 -0.00028 -0.00093 -0.00121 0.00228 D84 2.05928 -0.00251 -0.00033 -0.00120 -0.00153 2.05775 D85 -2.07722 -0.00634 0.00010 -0.00041 -0.00030 -2.07752 D86 0.50247 0.00244 -0.00023 -0.00082 -0.00106 0.50141 D87 2.55826 -0.00084 -0.00028 -0.00110 -0.00138 2.55687 D88 -1.57824 -0.00467 0.00015 -0.00031 -0.00016 -1.57840 D89 -2.05157 0.00343 -0.00045 -0.00097 -0.00142 -2.05300 D90 0.00421 0.00015 -0.00050 -0.00125 -0.00175 0.00247 D91 2.15090 -0.00368 -0.00006 -0.00046 -0.00052 2.15038 D92 2.08454 0.00698 -0.00037 -0.00112 -0.00150 2.08305 D93 -2.14286 0.00370 -0.00042 -0.00140 -0.00182 -2.14467 D94 0.00383 -0.00013 0.00002 -0.00061 -0.00059 0.00324 D95 2.03915 0.00004 0.00008 0.00128 0.00136 2.04051 D96 -1.10673 -0.00074 0.00010 0.00009 0.00019 -1.10654 D97 -0.00122 -0.00062 0.00018 0.00148 0.00166 0.00044 D98 3.13608 -0.00140 0.00020 0.00029 0.00049 3.13657 D99 -2.17458 0.00406 -0.00005 0.00078 0.00073 -2.17386 D100 0.96272 0.00328 -0.00004 -0.00041 -0.00045 0.96227 D101 1.54445 0.00165 -0.00022 -0.00051 -0.00073 1.54372 D102 -2.66190 -0.00197 0.00004 0.00017 0.00022 -2.66168 D103 -0.00258 0.00088 0.00025 -0.00110 -0.00085 -0.00344 D104 -3.14073 0.00150 0.00023 -0.00014 0.00009 -3.14064 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005450 0.001800 NO RMS Displacement 0.001023 0.001200 YES Predicted change in Energy=-1.645544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916924 -0.297421 0.185365 2 6 0 2.952169 0.345586 -1.154239 3 6 0 2.902222 -2.270266 -1.170547 4 6 0 2.890377 -1.642865 0.176801 5 1 0 2.837471 -3.379160 -1.170245 6 1 0 2.854800 -2.278456 1.067633 7 1 0 2.907571 0.326937 1.084730 8 1 0 2.930883 1.456159 -1.139924 9 6 0 4.093491 -0.216776 -1.983455 10 1 0 5.065116 0.145614 -1.557961 11 1 0 4.021036 0.176619 -3.031557 12 6 0 4.065116 -1.741846 -1.991968 13 1 0 5.021752 -2.144913 -1.568981 14 1 0 3.980257 -2.120588 -3.044498 15 6 0 1.465821 -2.060447 -3.362799 16 6 0 1.482690 -1.689208 -1.906801 17 6 0 1.511606 -0.170246 -1.894975 18 6 0 1.505732 0.224286 -3.344846 19 8 0 1.476063 -0.911484 -4.165154 20 1 0 0.629471 -2.137511 -1.353354 21 1 0 0.677202 0.300459 -1.331311 22 8 0 1.516281 1.296957 -3.926282 23 8 0 1.440198 -3.123423 -3.961329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486350 0.000000 3 C 2.393916 2.616380 0.000000 4 C 1.345734 2.393621 1.486310 0.000000 5 H 3.367657 3.726546 1.110783 2.198193 0.000000 6 H 2.169506 3.439737 2.238697 1.094908 2.493982 7 H 1.094882 2.239490 3.439734 2.169044 4.338777 8 H 2.198096 1.110870 3.726662 3.367396 4.836317 9 C 2.468723 1.518705 2.509335 2.854456 3.498510 10 H 2.801819 2.160445 3.265682 3.307196 4.187692 11 H 3.434001 2.166876 3.271445 3.857781 4.184361 12 C 2.854031 2.509545 1.518646 2.468475 2.205253 13 H 3.304733 3.264624 2.160295 2.800458 2.540363 14 H 3.858320 3.272928 2.167085 3.434069 2.530374 15 C 4.219412 3.588310 2.629305 3.838294 2.903054 16 C 2.893313 2.620325 1.701402 2.514981 2.287769 17 C 2.513744 1.699998 2.620819 2.891690 3.546870 18 C 3.837451 2.627861 3.591734 4.219656 4.414436 19 O 4.623870 3.581163 3.584396 4.624692 4.112462 20 H 3.314518 3.405927 2.283952 2.774481 2.539781 21 H 2.770221 2.282294 3.403702 3.308936 4.269930 22 O 4.627038 3.263603 4.715930 5.231251 5.586355 23 O 5.230878 4.711670 3.264024 4.628087 3.131760 6 7 8 9 10 6 H 0.000000 7 H 2.605983 0.000000 8 H 4.338945 2.494949 0.000000 9 C 3.885101 3.334035 2.204975 0.000000 10 H 4.201827 3.416386 2.539140 1.120904 0.000000 11 H 4.918420 4.266875 2.530600 1.121842 1.806254 12 C 3.333763 3.884051 3.498529 1.525358 2.179649 13 H 3.415442 4.197855 4.186114 2.179718 2.290964 14 H 4.266286 4.918492 4.185894 2.182461 2.919312 15 C 4.648174 5.249644 4.410680 3.493761 4.591195 16 C 3.328236 3.878709 3.546646 2.998368 4.040054 17 C 3.876309 3.327845 2.286841 2.583820 3.583403 18 C 5.249159 4.647239 2.900043 2.957097 3.983511 19 O 5.581361 5.580698 4.107829 3.477552 4.560287 20 H 3.291373 4.148192 4.272764 4.010696 4.992942 21 H 4.140975 3.288237 2.539950 3.516227 4.396491 22 O 6.286048 5.290262 3.128935 3.564825 4.419136 23 O 5.292025 6.286563 5.581670 4.404606 5.440847 11 12 13 14 15 11 H 0.000000 12 C 2.182475 0.000000 13 H 2.920629 1.120952 0.000000 14 H 2.297605 1.121814 1.806227 0.000000 15 C 3.412229 2.955846 3.983663 2.535217 0.000000 16 C 3.345083 2.584366 3.584236 2.778180 1.502676 17 C 2.776575 2.999958 4.040632 3.349549 2.393630 18 C 2.535187 3.499486 4.596651 3.422268 2.285152 19 O 2.990969 3.480724 4.564359 2.998131 1.401426 20 H 4.435569 3.516822 4.397577 3.753402 2.177910 21 H 3.753318 4.010666 4.991137 4.439218 3.212902 22 O 2.886085 4.412761 5.449006 4.304455 3.404735 23 O 4.291325 3.560524 4.416825 2.880652 1.220169 16 17 18 19 20 16 C 0.000000 17 C 1.519283 0.000000 18 C 2.393734 1.502603 0.000000 19 O 2.388526 2.388391 1.401343 0.000000 20 H 1.111424 2.222982 3.211224 3.182150 0.000000 21 H 2.222335 1.111535 2.178666 3.183968 2.438537 22 O 3.605081 2.505776 1.220165 2.221686 4.382004 23 O 2.505965 3.605020 3.404630 2.221599 2.903590 21 22 23 21 H 0.000000 22 O 2.903607 0.000000 23 O 4.384304 4.421174 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357041 -0.678012 -0.654745 2 6 0 1.186995 -1.309102 0.010052 3 6 0 1.192422 1.307263 0.003417 4 6 0 2.359268 0.667714 -0.658826 5 1 0 1.180212 2.417086 -0.041110 6 1 0 3.135007 1.295555 -1.109233 7 1 0 3.131798 -1.310412 -1.100378 8 1 0 1.170854 -2.419203 -0.027975 9 6 0 1.014284 -0.759549 1.415266 10 1 0 1.846611 -1.143158 2.060636 11 1 0 0.052821 -1.141856 1.848810 12 6 0 1.018677 0.765799 1.411576 13 1 0 1.854403 1.147782 2.053592 14 1 0 0.060275 1.155734 1.845030 15 6 0 -1.423005 1.143452 -0.210950 16 6 0 -0.142754 0.758493 -0.897097 17 6 0 -0.143879 -0.760787 -0.894449 18 6 0 -1.426264 -1.141697 -0.210190 19 8 0 -2.141745 0.001976 0.169100 20 1 0 -0.057492 1.216811 -1.906026 21 1 0 -0.055977 -1.221722 -1.902081 22 8 0 -1.949616 -2.208951 0.065263 23 8 0 -1.943041 2.212218 0.064939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785165 0.8881616 0.6688801 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1848061008 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.137486172116 A.U. after 9 cycles Convg = 0.5612D-08 -V/T = 0.9971 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 -0.000027520 -0.000115981 0.000028769 2 6 -0.049761206 -0.017653206 -0.025584364 3 6 -0.049251469 0.020041254 -0.025564462 4 6 -0.000070037 -0.000066580 -0.000020737 5 1 0.000075740 0.000010004 0.000000112 6 1 0.000061961 0.000059206 0.000047170 7 1 -0.000001680 0.000029017 -0.000012759 8 1 0.000068580 -0.000013431 0.000008428 9 6 0.000036209 -0.000112502 0.000031307 10 1 -0.000018441 0.000005174 -0.000016385 11 1 0.000016207 0.000003275 -0.000022700 12 6 0.000035891 0.000101506 0.000048549 13 1 -0.000029641 0.000006969 -0.000029252 14 1 -0.000003017 -0.000014739 -0.000025556 15 6 0.000015083 -0.000035280 0.000011743 16 6 0.049176753 -0.020130268 0.025476220 17 6 0.049581534 0.017808325 0.025757829 18 6 0.000072786 0.000044323 0.000000737 19 8 -0.000073211 -0.000013776 -0.000031266 20 1 0.000054441 0.000090466 0.000006213 21 1 0.000012477 -0.000043796 -0.000115790 22 8 0.000008770 -0.000027673 -0.000008929 23 8 0.000019789 0.000027712 0.000015122 ------------------------------------------------------------------- Cartesian Forces: Max 0.049761206 RMS 0.014160031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034838148 RMS 0.004550032 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -2.06D-06 DEPred=-1.65D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 1.31D-02 DXNew= 5.0454D+00 3.9356D-02 Trust test= 1.25D+00 RLast= 1.31D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00448 0.00795 0.00967 0.01167 0.01348 Eigenvalues --- 0.01432 0.01700 0.01993 0.02378 0.02731 Eigenvalues --- 0.02917 0.03327 0.04121 0.04194 0.04426 Eigenvalues --- 0.04461 0.04725 0.05111 0.05345 0.05697 Eigenvalues --- 0.05919 0.06597 0.06846 0.07478 0.07612 Eigenvalues --- 0.07705 0.07912 0.08089 0.08706 0.09782 Eigenvalues --- 0.10958 0.11114 0.13284 0.13733 0.16725 Eigenvalues --- 0.19119 0.22541 0.24553 0.24989 0.25610 Eigenvalues --- 0.26044 0.26151 0.26754 0.29408 0.30804 Eigenvalues --- 0.30816 0.31002 0.31466 0.31558 0.31567 Eigenvalues --- 0.31744 0.33050 0.34579 0.34726 0.37783 Eigenvalues --- 0.41775 0.42936 0.52471 0.62344 0.97119 Eigenvalues --- 1.086221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.26559930D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34307 -0.26864 -0.12321 0.01898 0.02980 Iteration 1 RMS(Cart)= 0.00067407 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80880 0.00450 -0.00006 0.00014 0.00008 2.80887 R2 2.54307 -0.00184 -0.00004 0.00004 0.00000 2.54307 R3 2.06903 0.00001 0.00000 0.00004 0.00004 2.06907 R4 5.23496 -0.00569 0.00003 0.00077 0.00081 5.23577 R5 2.09924 -0.00001 -0.00003 -0.00003 -0.00007 2.09917 R6 2.86994 -0.00156 0.00008 0.00004 0.00013 2.87006 R7 3.21253 -0.03484 0.00000 0.00000 0.00000 3.21253 R8 4.31291 -0.01438 -0.00037 0.00024 -0.00012 4.31279 R9 2.80872 0.00597 -0.00007 0.00015 0.00007 2.80879 R10 2.09908 -0.00001 -0.00009 0.00000 -0.00009 2.09899 R11 2.86982 -0.00109 0.00016 -0.00011 0.00006 2.86988 R12 3.21518 -0.03313 0.00000 0.00000 0.00000 3.21518 R13 4.31604 -0.01376 -0.00035 0.00024 -0.00009 4.31595 R14 2.06908 0.00000 0.00001 0.00001 0.00002 2.06910 R15 4.75262 -0.01497 -0.00011 0.00009 0.00000 4.75262 R16 5.24301 -0.00071 -0.00047 -0.00009 -0.00055 5.24245 R17 2.11820 -0.00002 -0.00015 0.00002 -0.00013 2.11807 R18 2.11997 0.00002 0.00020 -0.00007 0.00014 2.12011 R19 2.88251 -0.00384 0.00000 -0.00028 -0.00028 2.88223 R20 2.11829 -0.00004 -0.00018 -0.00003 -0.00021 2.11808 R21 2.11992 0.00003 0.00024 -0.00006 0.00019 2.12011 R22 2.83965 -0.00061 -0.00008 0.00001 -0.00007 2.83958 R23 2.64831 0.00128 -0.00001 -0.00004 -0.00006 2.64825 R24 2.30578 -0.00003 0.00001 -0.00006 -0.00005 2.30574 R25 2.87103 0.00391 -0.00008 0.00005 -0.00004 2.87099 R26 2.10029 0.01007 -0.00037 0.00013 -0.00025 2.10004 R27 2.83951 -0.00023 -0.00004 0.00014 0.00009 2.83960 R28 2.10050 0.01101 -0.00043 0.00004 -0.00040 2.10010 R29 2.64815 0.00149 0.00005 -0.00002 0.00003 2.64819 R30 2.30578 -0.00002 0.00000 -0.00004 -0.00003 2.30574 A1 2.01224 -0.00164 0.00015 0.00002 0.00017 2.01241 A2 2.08729 0.00242 -0.00003 -0.00017 -0.00020 2.08709 A3 2.18363 -0.00079 -0.00012 0.00016 0.00004 2.18367 A4 1.76842 0.00173 0.00021 0.00034 0.00055 1.76897 A5 1.89626 -0.00009 -0.00012 0.00017 0.00005 1.89630 A6 2.00471 -0.00143 -0.00015 0.00010 -0.00005 2.00466 A7 1.92807 0.00022 -0.00012 -0.00011 -0.00022 1.92785 A8 1.81455 0.00310 -0.00002 0.00001 -0.00001 1.81454 A9 1.97320 -0.00022 0.00018 -0.00018 0.00000 1.97320 A10 1.86787 0.00070 0.00015 0.00017 0.00031 1.86819 A11 1.57246 -0.00193 -0.00001 0.00010 0.00009 1.57255 A12 1.86143 -0.00214 -0.00005 0.00004 0.00000 1.86143 A13 2.34537 0.00137 -0.00011 -0.00001 -0.00013 2.34525 A14 2.00500 -0.00078 -0.00007 0.00014 0.00007 2.00507 A15 1.92788 -0.00108 -0.00009 0.00002 -0.00007 1.92781 A16 1.97376 -0.00032 0.00017 -0.00025 -0.00009 1.97367 A17 1.86755 0.00124 0.00019 0.00013 0.00032 1.86787 A18 1.57084 -0.00110 0.00024 0.00037 0.00061 1.57145 A19 1.86084 -0.00291 -0.00018 -0.00003 -0.00021 1.86063 A20 2.34406 0.00031 -0.00020 -0.00003 -0.00023 2.34382 A21 2.01268 -0.00212 0.00004 -0.00008 -0.00003 2.01264 A22 2.18442 -0.00005 -0.00051 -0.00017 -0.00068 2.18375 A23 1.60554 -0.00027 -0.00015 -0.00019 -0.00034 1.60520 A24 1.76994 -0.00092 -0.00028 -0.00037 -0.00065 1.76929 A25 2.08606 0.00214 0.00047 0.00025 0.00071 2.08677 A26 2.27205 0.00228 0.00062 0.00074 0.00136 2.27341 A27 1.89520 0.00116 0.00064 0.00082 0.00145 1.89665 A28 1.90122 0.00024 0.00007 -0.00006 0.00001 1.90124 A29 1.90893 0.00017 -0.00009 0.00014 0.00006 1.90899 A30 1.93830 -0.00066 0.00002 0.00006 0.00008 1.93839 A31 1.87262 -0.00012 -0.00007 -0.00009 -0.00016 1.87246 A32 1.91929 0.00080 0.00023 -0.00008 0.00015 1.91944 A33 1.92217 -0.00039 -0.00017 0.00001 -0.00015 1.92201 A34 1.93812 -0.00013 0.00009 0.00006 0.00015 1.93826 A35 1.90104 -0.00004 0.00026 -0.00011 0.00015 1.90119 A36 1.90931 0.00012 -0.00027 0.00008 -0.00019 1.90912 A37 1.91934 0.00064 0.00018 -0.00008 0.00010 1.91943 A38 1.92218 -0.00055 -0.00017 0.00009 -0.00008 1.92210 A39 1.87255 -0.00003 -0.00008 -0.00005 -0.00013 1.87242 A40 1.93063 -0.00104 -0.00001 0.00003 0.00003 1.93065 A41 2.33333 0.00053 -0.00005 0.00001 -0.00004 2.33329 A42 2.01922 0.00052 0.00006 -0.00005 0.00001 2.01923 A43 1.92227 -0.00319 -0.00024 -0.00010 -0.00034 1.92194 A44 1.89885 0.00143 0.00016 0.00005 0.00020 1.89905 A45 2.52107 -0.00058 -0.00022 -0.00003 -0.00025 2.52082 A46 1.53526 -0.00139 0.00015 0.00017 0.00032 1.53558 A47 1.82839 0.00065 0.00006 0.00002 0.00008 1.82847 A48 1.95436 -0.00164 0.00019 0.00008 0.00027 1.95463 A49 1.99765 -0.00316 -0.00012 -0.00017 -0.00029 1.99736 A50 1.89957 0.00221 0.00000 -0.00005 -0.00006 1.89952 A51 1.92205 -0.00353 -0.00037 0.00008 -0.00028 1.92177 A52 1.82857 -0.00041 -0.00004 -0.00007 -0.00011 1.82846 A53 1.99659 -0.00288 0.00010 0.00009 0.00020 1.99679 A54 1.95539 -0.00146 0.00033 -0.00022 0.00011 1.95550 A55 1.93062 -0.00057 0.00002 0.00003 0.00006 1.93067 A56 2.33310 0.00031 -0.00001 0.00009 0.00008 2.33318 A57 2.01945 0.00025 -0.00002 -0.00012 -0.00013 2.01932 A58 1.90656 0.00137 -0.00005 -0.00001 -0.00006 1.90650 A59 1.13660 -0.00665 -0.00006 -0.00029 -0.00034 1.13626 D1 3.09885 0.00032 0.00016 0.00057 0.00072 3.09958 D2 -0.92721 -0.00103 0.00019 0.00030 0.00048 -0.92673 D3 1.06388 -0.00179 0.00007 0.00031 0.00038 1.06425 D4 -0.03576 0.00207 0.00028 -0.00005 0.00023 -0.03554 D5 2.22135 0.00072 0.00030 -0.00032 -0.00001 2.22134 D6 -2.07074 -0.00004 0.00019 -0.00031 -0.00012 -2.07087 D7 0.00124 -0.00235 -0.00028 -0.00048 -0.00076 0.00049 D8 -3.13264 0.00229 -0.00045 -0.00112 -0.00157 -3.13422 D9 -0.61067 0.00557 -0.00017 -0.00034 -0.00052 -0.61119 D10 -0.99155 0.00300 -0.00017 -0.00045 -0.00063 -0.99218 D11 3.13542 -0.00420 -0.00040 0.00017 -0.00023 3.13520 D12 0.00154 0.00045 -0.00058 -0.00047 -0.00105 0.00049 D13 2.52351 0.00373 -0.00030 0.00031 0.00001 2.52352 D14 2.14263 0.00116 -0.00030 0.00020 -0.00010 2.14253 D15 0.99486 -0.00520 -0.00036 -0.00049 -0.00085 0.99402 D16 -2.13903 -0.00055 -0.00053 -0.00113 -0.00167 -2.14069 D17 0.38295 0.00272 -0.00025 -0.00036 -0.00061 0.38234 D18 0.00206 0.00016 -0.00025 -0.00047 -0.00072 0.00135 D19 -1.19170 -0.00342 0.00025 0.00040 0.00065 -1.19105 D20 2.76377 -0.00355 0.00032 -0.00011 0.00022 2.76399 D21 -1.23122 0.00240 -0.00025 0.00046 0.00020 -1.23102 D22 3.01021 0.00232 -0.00016 0.00051 0.00035 3.01057 D23 0.88514 0.00313 0.00010 0.00036 0.00045 0.88559 D24 1.04270 0.00043 -0.00040 0.00034 -0.00005 1.04265 D25 -0.99905 0.00034 -0.00030 0.00040 0.00010 -0.99896 D26 -3.12413 0.00116 -0.00005 0.00025 0.00020 -3.12393 D27 3.09078 -0.00020 -0.00014 0.00047 0.00033 3.09111 D28 1.04903 -0.00029 -0.00005 0.00053 0.00048 1.04951 D29 -1.07605 0.00053 0.00020 0.00038 0.00058 -1.07547 D30 3.04589 -0.00183 -0.00028 0.00025 -0.00002 3.04587 D31 1.00414 -0.00191 -0.00019 0.00031 0.00013 1.00427 D32 -1.12094 -0.00110 0.00007 0.00016 0.00023 -1.12071 D33 -0.99009 -0.00020 0.00029 0.00025 0.00055 -0.98954 D34 -2.98541 0.00096 0.00054 0.00032 0.00086 -2.98455 D35 -3.11856 -0.00049 0.00040 0.00005 0.00046 -3.11811 D36 1.16930 0.00067 0.00065 0.00012 0.00077 1.17007 D37 1.04808 0.00055 0.00013 0.00016 0.00029 1.04836 D38 -0.94725 0.00171 0.00038 0.00023 0.00060 -0.94664 D39 -3.09918 0.00181 0.00015 0.00004 0.00019 -3.09899 D40 0.03517 -0.00257 0.00031 0.00064 0.00095 0.03612 D41 0.92602 0.00391 0.00007 0.00025 0.00031 0.92633 D42 -2.22281 -0.00046 0.00022 0.00085 0.00108 -2.22174 D43 -0.88690 -0.00322 0.00027 0.00031 0.00058 -0.88632 D44 1.22928 -0.00253 0.00071 0.00018 0.00089 1.23018 D45 -3.01212 -0.00252 0.00061 0.00010 0.00071 -3.01141 D46 3.12165 -0.00092 0.00031 0.00031 0.00062 3.12227 D47 -1.04536 -0.00023 0.00075 0.00018 0.00093 -1.04443 D48 0.99643 -0.00022 0.00065 0.00010 0.00075 0.99718 D49 1.07402 -0.00040 0.00009 0.00031 0.00040 1.07443 D50 -3.09298 0.00028 0.00054 0.00018 0.00072 -3.09227 D51 -1.05120 0.00030 0.00043 0.00010 0.00053 -1.05066 D52 1.12167 0.00105 -0.00012 0.00004 -0.00008 1.12159 D53 -3.04534 0.00174 0.00033 -0.00009 0.00023 -3.04510 D54 -1.00355 0.00175 0.00022 -0.00017 0.00005 -1.00350 D55 -1.17313 -0.00013 0.00005 0.00054 0.00059 -1.17254 D56 3.11523 0.00002 0.00001 0.00055 0.00056 3.11579 D57 0.94359 -0.00141 0.00025 0.00029 0.00055 0.94414 D58 -1.05124 -0.00127 0.00022 0.00030 0.00052 -1.05072 D59 1.96862 -0.00063 0.00042 0.00067 0.00109 1.96970 D60 -0.00137 0.00060 0.00021 0.00040 0.00061 -0.00076 D61 -1.84352 0.00146 0.00003 0.00094 0.00097 -1.84255 D62 2.46968 0.00269 -0.00018 0.00067 0.00049 2.47017 D63 0.78411 -0.00562 -0.00001 -0.00032 -0.00033 0.78378 D64 0.00150 -0.00015 -0.00032 -0.00058 -0.00090 0.00060 D65 -2.10390 -0.00044 -0.00082 -0.00043 -0.00125 -2.10515 D66 2.11919 -0.00046 -0.00072 -0.00038 -0.00110 2.11810 D67 2.10722 0.00025 -0.00007 -0.00066 -0.00073 2.10649 D68 0.00182 -0.00004 -0.00056 -0.00051 -0.00108 0.00074 D69 -2.05827 -0.00006 -0.00047 -0.00046 -0.00093 -2.05920 D70 -2.11583 0.00035 -0.00011 -0.00081 -0.00092 -2.11675 D71 2.06196 0.00006 -0.00061 -0.00066 -0.00127 2.06069 D72 0.00187 0.00004 -0.00051 -0.00061 -0.00112 0.00075 D73 -2.04393 -0.00016 -0.00028 -0.00003 -0.00031 -2.04424 D74 -1.88589 0.00233 -0.00039 -0.00033 -0.00072 -1.88661 D75 -0.00469 0.00033 -0.00018 -0.00002 -0.00019 -0.00489 D76 2.17017 -0.00412 -0.00017 -0.00017 -0.00033 2.16984 D77 1.10395 0.00005 -0.00038 -0.00015 -0.00053 1.10342 D78 1.26199 0.00254 -0.00048 -0.00046 -0.00094 1.26105 D79 -3.14000 0.00054 -0.00027 -0.00014 -0.00041 -3.14041 D80 -0.96513 -0.00390 -0.00027 -0.00029 -0.00055 -0.96569 D81 0.00513 -0.00076 0.00085 0.00035 0.00120 0.00633 D82 -3.14151 -0.00093 0.00092 0.00045 0.00137 -3.14013 D83 0.00228 0.00076 -0.00022 -0.00042 -0.00064 0.00164 D84 2.05775 -0.00248 -0.00067 -0.00038 -0.00105 2.05670 D85 -2.07752 -0.00636 -0.00022 -0.00065 -0.00086 -2.07838 D86 0.50141 0.00245 -0.00021 -0.00029 -0.00050 0.50090 D87 2.55687 -0.00080 -0.00066 -0.00025 -0.00091 2.55596 D88 -1.57840 -0.00467 -0.00022 -0.00052 -0.00073 -1.57912 D89 -2.05300 0.00344 -0.00005 -0.00033 -0.00039 -2.05339 D90 0.00247 0.00019 -0.00050 -0.00030 -0.00080 0.00167 D91 2.15038 -0.00368 -0.00005 -0.00056 -0.00061 2.14977 D92 2.08305 0.00697 -0.00026 -0.00034 -0.00061 2.08244 D93 -2.14467 0.00372 -0.00071 -0.00031 -0.00102 -2.14569 D94 0.00324 -0.00015 -0.00026 -0.00057 -0.00083 0.00241 D95 2.04051 0.00001 0.00084 0.00047 0.00131 2.04182 D96 -1.10654 -0.00072 0.00058 0.00069 0.00127 -1.10528 D97 0.00044 -0.00066 0.00104 0.00053 0.00157 0.00201 D98 3.13657 -0.00139 0.00078 0.00074 0.00153 3.13809 D99 -2.17386 0.00404 0.00075 0.00059 0.00133 -2.17253 D100 0.96227 0.00331 0.00049 0.00080 0.00129 0.96356 D101 1.54372 0.00167 -0.00008 -0.00003 -0.00011 1.54361 D102 -2.66168 -0.00200 0.00019 -0.00022 -0.00003 -2.66171 D103 -0.00344 0.00089 -0.00119 -0.00055 -0.00175 -0.00518 D104 -3.14064 0.00147 -0.00098 -0.00073 -0.00171 3.14083 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004885 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-5.226368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916433 -0.297693 0.185459 2 6 0 2.951761 0.345712 -1.153996 3 6 0 2.902143 -2.270358 -1.170735 4 6 0 2.890579 -1.643151 0.176747 5 1 0 2.837783 -3.379229 -1.170657 6 1 0 2.856465 -2.278284 1.067978 7 1 0 2.906958 0.326604 1.084891 8 1 0 2.930625 1.456248 -1.139311 9 6 0 4.093348 -0.216552 -1.983035 10 1 0 5.064817 0.145575 -1.557142 11 1 0 4.021424 0.177280 -3.031087 12 6 0 4.064706 -1.741467 -1.992380 13 1 0 5.021488 -2.144997 -1.570457 14 1 0 3.979070 -2.119559 -3.045185 15 6 0 1.465471 -2.060773 -3.362432 16 6 0 1.482469 -1.689124 -1.906576 17 6 0 1.511392 -0.170179 -1.895069 18 6 0 1.506549 0.223885 -3.345122 19 8 0 1.475393 -0.912084 -4.165130 20 1 0 0.629417 -2.136966 -1.352765 21 1 0 0.676935 0.300766 -1.332103 22 8 0 1.518866 1.296283 -3.926990 23 8 0 1.440156 -3.123931 -3.960600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486390 0.000000 3 C 2.393924 2.616594 0.000000 4 C 1.345734 2.393783 1.486348 0.000000 5 H 3.367655 3.726722 1.110738 2.198239 0.000000 6 H 2.169142 3.439709 2.239193 1.094920 2.494778 7 H 1.094905 2.239417 3.439780 2.169085 4.338835 8 H 2.198073 1.110834 3.726847 3.367474 4.836470 9 C 2.468619 1.518772 2.509366 2.854207 3.498418 10 H 2.801553 2.160460 3.265455 3.306543 4.187278 11 H 3.434061 2.167031 3.271793 3.857847 4.184611 12 C 2.854119 2.509552 1.518676 2.468472 2.205183 13 H 3.305606 3.265095 2.160351 2.800955 2.540027 14 H 3.858167 3.272540 2.167042 3.434039 2.530447 15 C 4.219155 3.588512 2.628970 3.838115 2.902661 16 C 2.892912 2.620258 1.701402 2.514980 2.287992 17 C 2.513761 1.699999 2.620992 2.892097 3.547124 18 C 3.837293 2.627644 3.591223 4.219588 4.413945 19 O 4.624035 3.581710 3.584261 4.624836 4.112150 20 H 3.313533 3.405361 2.283903 2.774187 2.540327 21 H 2.770649 2.282230 3.404155 3.309934 4.270561 22 O 4.626682 3.262862 4.715010 5.230920 5.585457 23 O 5.230375 4.711730 3.263333 4.627535 3.130866 6 7 8 9 10 6 H 0.000000 7 H 2.605433 0.000000 8 H 4.338704 2.494740 0.000000 9 C 3.884495 3.333874 2.205007 0.000000 10 H 4.200377 3.416061 2.539138 1.120836 0.000000 11 H 4.918258 4.266804 2.530695 1.121914 1.806153 12 C 3.333737 3.884186 3.498463 1.525212 2.179583 13 H 3.415615 4.198920 4.186474 2.179579 2.291021 14 H 4.266561 4.918401 4.185449 2.182351 2.919580 15 C 4.648731 5.249394 4.411165 3.494227 4.591550 16 C 3.329106 3.878299 3.546719 2.998500 4.039980 17 C 3.877238 3.327846 2.287063 2.583870 3.583395 18 C 5.249626 4.647226 2.900399 2.956483 3.982998 19 O 5.582050 5.580901 4.108805 3.478360 4.561163 20 H 3.292372 4.147113 4.272272 4.010493 4.992448 21 H 4.142733 3.288698 2.539965 3.516135 4.396389 22 O 6.286207 5.290182 3.128867 3.563087 4.417474 23 O 5.292225 6.286071 5.582044 4.404889 5.440997 11 12 13 14 15 11 H 0.000000 12 C 2.182288 0.000000 13 H 2.920024 1.120842 0.000000 14 H 2.297273 1.121912 1.806129 0.000000 15 C 3.413439 2.955507 3.982903 2.534222 0.000000 16 C 3.345785 2.584192 3.584055 2.777539 1.502640 17 C 2.776963 2.999638 4.040551 3.348475 2.393660 18 C 2.534834 3.498097 4.595196 3.419803 2.285092 19 O 2.992497 3.480411 4.563682 2.996777 1.401395 20 H 4.436013 3.516637 4.397470 3.752968 2.177970 21 H 3.753318 4.010445 4.991364 4.438099 3.212614 22 O 2.884026 4.410436 5.446468 4.300949 3.404615 23 O 4.292428 3.559966 4.415544 2.879728 1.220145 16 17 18 19 20 16 C 0.000000 17 C 1.519264 0.000000 18 C 2.393657 1.502652 0.000000 19 O 2.388495 2.388493 1.401360 0.000000 20 H 1.111291 2.222662 3.211303 3.182045 0.000000 21 H 2.222289 1.111323 2.178627 3.183486 2.438283 22 O 3.605004 2.505847 1.220148 2.221596 4.382346 23 O 2.505889 3.605017 3.404570 2.221563 2.903826 21 22 23 21 H 0.000000 22 O 2.904021 0.000000 23 O 4.384069 4.421043 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357251 -0.676550 -0.655173 2 6 0 1.187470 -1.308919 0.008964 3 6 0 1.191650 1.307667 0.004472 4 6 0 2.359150 0.669181 -0.657729 5 1 0 1.179002 2.417485 -0.038910 6 1 0 3.135785 1.297123 -1.106480 7 1 0 3.132358 -1.308302 -1.101170 8 1 0 1.172172 -2.418971 -0.029809 9 6 0 1.014509 -0.760421 1.414632 10 1 0 1.847125 -1.143845 2.059621 11 1 0 0.053393 -1.143827 1.848158 12 6 0 1.017443 0.764787 1.412062 13 1 0 1.852018 1.147166 2.055147 14 1 0 0.058168 1.153439 1.844989 15 6 0 -1.423301 1.143196 -0.211081 16 6 0 -0.142817 0.758761 -0.897009 17 6 0 -0.143620 -0.760502 -0.895156 18 6 0 -1.425667 -1.141895 -0.210424 19 8 0 -2.142127 0.001480 0.167978 20 1 0 -0.057120 1.217279 -1.905664 21 1 0 -0.055955 -1.221002 -1.902774 22 8 0 -1.948190 -2.209284 0.066004 23 8 0 -1.943353 2.211757 0.065463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785707 0.8882996 0.6689596 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1962657537 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.137486839789 A.U. after 10 cycles Convg = 0.5822D-08 -V/T = 0.9971 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 0.000011179 -0.000055487 0.000006259 2 6 -0.049740906 -0.017750607 -0.025562634 3 6 -0.049214302 0.020123907 -0.025469630 4 6 -0.000036548 -0.000022931 -0.000016719 5 1 0.000049262 -0.000007900 -0.000001685 6 1 0.000016309 0.000004922 -0.000004784 7 1 -0.000002325 0.000011977 -0.000015624 8 1 0.000051252 -0.000001707 -0.000005640 9 6 -0.000023879 -0.000009940 -0.000027418 10 1 0.000016056 0.000013815 0.000011806 11 1 0.000007866 0.000007089 0.000013646 12 6 -0.000010873 0.000010630 -0.000024216 13 1 0.000022313 -0.000016181 0.000009293 14 1 0.000006417 -0.000004520 0.000012710 15 6 -0.000021907 -0.000017028 0.000016900 16 6 0.049211399 -0.020137902 0.025472308 17 6 0.049763506 0.017798848 0.025646592 18 6 -0.000000554 0.000031731 0.000001838 19 8 -0.000016229 0.000000534 -0.000013177 20 1 -0.000009611 0.000030320 0.000034968 21 1 -0.000084662 0.000003548 -0.000053761 22 8 0.000000669 0.000018183 -0.000013821 23 8 0.000005568 -0.000031301 -0.000017209 ------------------------------------------------------------------- Cartesian Forces: Max 0.049763506 RMS 0.014165447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034852939 RMS 0.004550675 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -6.68D-07 DEPred=-5.23D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.61D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00417 0.00798 0.00855 0.01124 0.01361 Eigenvalues --- 0.01426 0.01709 0.01982 0.02380 0.02820 Eigenvalues --- 0.02950 0.03331 0.03914 0.04207 0.04415 Eigenvalues --- 0.04461 0.04695 0.05166 0.05340 0.05724 Eigenvalues --- 0.05914 0.06204 0.06864 0.07383 0.07560 Eigenvalues --- 0.07621 0.07856 0.08020 0.08742 0.09677 Eigenvalues --- 0.11035 0.11136 0.13110 0.13872 0.16775 Eigenvalues --- 0.19126 0.22628 0.24949 0.25021 0.25646 Eigenvalues --- 0.26055 0.26526 0.27353 0.29512 0.30781 Eigenvalues --- 0.30825 0.30971 0.31467 0.31560 0.31634 Eigenvalues --- 0.32714 0.33717 0.34599 0.34783 0.38156 Eigenvalues --- 0.41988 0.42959 0.52412 0.62702 0.97150 Eigenvalues --- 1.096661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.26446154D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.32471 -0.33156 -0.03573 0.03511 0.00747 Iteration 1 RMS(Cart)= 0.00034395 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80887 0.00448 0.00006 -0.00005 0.00001 2.80888 R2 2.54307 -0.00182 -0.00002 0.00001 -0.00001 2.54306 R3 2.06907 -0.00001 0.00001 -0.00002 -0.00001 2.06906 R4 5.23577 -0.00569 0.00028 0.00063 0.00092 5.23668 R5 2.09917 0.00000 -0.00003 0.00000 -0.00002 2.09915 R6 2.87006 -0.00160 0.00007 -0.00003 0.00004 2.87010 R7 3.21253 -0.03485 0.00000 0.00000 0.00000 3.21253 R8 4.31279 -0.01436 0.00007 0.00028 0.00036 4.31315 R9 2.80879 0.00593 0.00004 -0.00008 -0.00005 2.80874 R10 2.09899 0.00001 -0.00003 0.00003 0.00000 2.09899 R11 2.86988 -0.00109 0.00004 0.00009 0.00012 2.87001 R12 3.21518 -0.03313 0.00000 0.00000 0.00000 3.21518 R13 4.31595 -0.01374 0.00004 0.00023 0.00028 4.31624 R14 2.06910 -0.00001 0.00001 -0.00003 -0.00002 2.06908 R15 4.75262 -0.01499 -0.00003 -0.00006 -0.00008 4.75255 R16 5.24245 -0.00070 -0.00011 -0.00008 -0.00019 5.24227 R17 2.11807 0.00002 -0.00004 0.00008 0.00004 2.11812 R18 2.12011 -0.00001 0.00005 -0.00003 0.00002 2.12012 R19 2.88223 -0.00376 -0.00011 0.00013 0.00002 2.88225 R20 2.11808 0.00003 -0.00006 0.00011 0.00005 2.11813 R21 2.12011 -0.00001 0.00006 -0.00003 0.00003 2.12014 R22 2.83958 -0.00058 -0.00002 -0.00001 -0.00003 2.83955 R23 2.64825 0.00130 0.00000 0.00004 0.00003 2.64829 R24 2.30574 0.00004 -0.00001 0.00004 0.00003 2.30577 R25 2.87099 0.00394 0.00001 0.00001 0.00002 2.87101 R26 2.10004 0.01013 -0.00007 0.00005 -0.00003 2.10001 R27 2.83960 -0.00024 0.00005 0.00000 0.00006 2.83966 R28 2.10010 0.01110 -0.00014 0.00007 -0.00008 2.10001 R29 2.64819 0.00150 0.00003 0.00003 0.00006 2.64825 R30 2.30574 0.00002 0.00000 0.00002 0.00001 2.30576 A1 2.01241 -0.00164 0.00004 0.00010 0.00014 2.01255 A2 2.08709 0.00244 -0.00009 -0.00012 -0.00021 2.08688 A3 2.18367 -0.00080 0.00005 0.00001 0.00007 2.18374 A4 1.76897 0.00174 0.00011 0.00010 0.00020 1.76918 A5 1.89630 -0.00010 0.00001 -0.00004 -0.00003 1.89628 A6 2.00466 -0.00143 0.00000 0.00005 0.00005 2.00471 A7 1.92785 0.00022 -0.00007 -0.00003 -0.00010 1.92775 A8 1.81454 0.00311 -0.00005 0.00005 0.00000 1.81453 A9 1.97320 -0.00023 -0.00007 -0.00011 -0.00018 1.97302 A10 1.86819 0.00069 0.00019 0.00014 0.00033 1.86852 A11 1.57255 -0.00195 0.00015 0.00011 0.00026 1.57281 A12 1.86143 -0.00213 0.00002 -0.00009 -0.00007 1.86136 A13 2.34525 0.00140 -0.00005 -0.00014 -0.00019 2.34505 A14 2.00507 -0.00079 0.00003 0.00000 0.00003 2.00510 A15 1.92781 -0.00108 -0.00003 0.00001 -0.00002 1.92779 A16 1.97367 -0.00032 -0.00009 -0.00007 -0.00016 1.97352 A17 1.86787 0.00123 0.00016 0.00012 0.00027 1.86815 A18 1.57145 -0.00112 0.00025 0.00027 0.00052 1.57197 A19 1.86063 -0.00290 -0.00002 -0.00007 -0.00009 1.86054 A20 2.34382 0.00033 -0.00005 -0.00009 -0.00014 2.34368 A21 2.01264 -0.00211 0.00001 -0.00003 -0.00002 2.01262 A22 2.18375 -0.00002 -0.00016 0.00001 -0.00015 2.18359 A23 1.60520 -0.00027 -0.00006 -0.00009 -0.00015 1.60505 A24 1.76929 -0.00091 -0.00015 -0.00022 -0.00037 1.76892 A25 2.08677 0.00211 0.00015 0.00003 0.00018 2.08695 A26 2.27341 0.00225 0.00028 0.00023 0.00050 2.27391 A27 1.89665 0.00112 0.00030 0.00029 0.00059 1.89724 A28 1.90124 0.00023 0.00000 -0.00009 -0.00010 1.90114 A29 1.90899 0.00016 0.00003 -0.00004 -0.00001 1.90898 A30 1.93839 -0.00067 0.00003 -0.00001 0.00002 1.93841 A31 1.87246 -0.00012 -0.00007 -0.00002 -0.00009 1.87237 A32 1.91944 0.00080 0.00005 0.00003 0.00008 1.91952 A33 1.92201 -0.00038 -0.00004 0.00013 0.00009 1.92211 A34 1.93826 -0.00015 0.00005 0.00000 0.00005 1.93831 A35 1.90119 -0.00004 0.00002 -0.00002 0.00000 1.90120 A36 1.90912 0.00013 -0.00004 -0.00004 -0.00007 1.90905 A37 1.91943 0.00065 0.00003 0.00004 0.00006 1.91950 A38 1.92210 -0.00055 -0.00001 0.00006 0.00005 1.92215 A39 1.87242 -0.00003 -0.00006 -0.00005 -0.00011 1.87231 A40 1.93065 -0.00106 -0.00001 -0.00003 -0.00004 1.93061 A41 2.33329 0.00053 0.00000 0.00001 0.00000 2.33329 A42 2.01923 0.00053 0.00002 0.00003 0.00004 2.01927 A43 1.92194 -0.00317 -0.00013 0.00011 -0.00002 1.92192 A44 1.89905 0.00143 0.00003 0.00003 0.00006 1.89911 A45 2.52082 -0.00056 -0.00010 0.00013 0.00003 2.52085 A46 1.53558 -0.00139 0.00005 0.00011 0.00016 1.53574 A47 1.82847 0.00064 0.00005 0.00002 0.00007 1.82854 A48 1.95463 -0.00165 0.00009 -0.00010 -0.00001 1.95462 A49 1.99736 -0.00315 -0.00011 -0.00019 -0.00030 1.99707 A50 1.89952 0.00221 0.00001 0.00002 0.00003 1.89954 A51 1.92177 -0.00351 -0.00015 0.00019 0.00004 1.92181 A52 1.82846 -0.00039 -0.00004 0.00001 -0.00003 1.82843 A53 1.99679 -0.00289 0.00004 -0.00012 -0.00007 1.99672 A54 1.95550 -0.00146 0.00001 -0.00026 -0.00024 1.95526 A55 1.93067 -0.00058 0.00001 -0.00003 -0.00003 1.93065 A56 2.33318 0.00030 0.00003 0.00002 0.00005 2.33323 A57 2.01932 0.00028 -0.00004 0.00001 -0.00003 2.01929 A58 1.90650 0.00140 0.00000 0.00003 0.00003 1.90653 A59 1.13626 -0.00666 -0.00015 -0.00026 -0.00040 1.13586 D1 3.09958 0.00031 0.00029 0.00021 0.00050 3.10008 D2 -0.92673 -0.00104 0.00013 0.00007 0.00020 -0.92653 D3 1.06425 -0.00179 0.00010 -0.00002 0.00008 1.06433 D4 -0.03554 0.00207 0.00016 0.00023 0.00039 -0.03515 D5 2.22134 0.00071 0.00000 0.00009 0.00009 2.22142 D6 -2.07087 -0.00004 -0.00003 0.00000 -0.00003 -2.07090 D7 0.00049 -0.00235 -0.00018 -0.00014 -0.00032 0.00017 D8 -3.13422 0.00231 -0.00033 -0.00036 -0.00070 -3.13492 D9 -0.61119 0.00558 -0.00014 -0.00010 -0.00024 -0.61143 D10 -0.99218 0.00300 -0.00017 -0.00016 -0.00033 -0.99252 D11 3.13520 -0.00420 -0.00004 -0.00016 -0.00020 3.13500 D12 0.00049 0.00046 -0.00020 -0.00038 -0.00057 -0.00008 D13 2.52352 0.00372 0.00000 -0.00011 -0.00012 2.52340 D14 2.14253 0.00114 -0.00003 -0.00018 -0.00021 2.14232 D15 0.99402 -0.00519 -0.00020 -0.00021 -0.00040 0.99361 D16 -2.14069 -0.00053 -0.00035 -0.00043 -0.00078 -2.14147 D17 0.38234 0.00274 -0.00016 -0.00016 -0.00032 0.38202 D18 0.00135 0.00016 -0.00019 -0.00023 -0.00042 0.00093 D19 -1.19105 -0.00343 0.00015 0.00004 0.00020 -1.19086 D20 2.76399 -0.00354 0.00001 -0.00002 0.00000 2.76399 D21 -1.23102 0.00241 0.00001 0.00009 0.00010 -1.23092 D22 3.01057 0.00233 0.00008 0.00019 0.00027 3.01084 D23 0.88559 0.00313 0.00009 0.00006 0.00015 0.88574 D24 1.04265 0.00043 -0.00012 0.00004 -0.00008 1.04257 D25 -0.99896 0.00035 -0.00004 0.00014 0.00009 -0.99886 D26 -3.12393 0.00116 -0.00003 0.00000 -0.00003 -3.12396 D27 3.09111 -0.00021 0.00009 0.00009 0.00018 3.09129 D28 1.04951 -0.00029 0.00016 0.00019 0.00036 1.04986 D29 -1.07547 0.00052 0.00017 0.00006 0.00023 -1.07524 D30 3.04587 -0.00184 0.00000 -0.00005 -0.00004 3.04582 D31 1.00427 -0.00192 0.00008 0.00005 0.00013 1.00439 D32 -1.12071 -0.00112 0.00009 -0.00008 0.00001 -1.12070 D33 -0.98954 -0.00019 0.00010 0.00031 0.00042 -0.98913 D34 -2.98455 0.00094 0.00023 0.00019 0.00042 -2.98413 D35 -3.11811 -0.00048 0.00004 0.00016 0.00021 -3.11790 D36 1.17007 0.00065 0.00017 0.00004 0.00021 1.17028 D37 1.04836 0.00057 0.00001 0.00026 0.00027 1.04864 D38 -0.94664 0.00170 0.00014 0.00014 0.00028 -0.94637 D39 -3.09899 0.00181 -0.00006 -0.00004 -0.00010 -3.09909 D40 0.03612 -0.00258 0.00008 0.00017 0.00025 0.03637 D41 0.92633 0.00392 0.00007 0.00005 0.00011 0.92644 D42 -2.22174 -0.00047 0.00021 0.00025 0.00046 -2.22127 D43 -0.88632 -0.00323 0.00014 0.00012 0.00026 -0.88605 D44 1.23018 -0.00254 0.00022 0.00016 0.00038 1.23055 D45 -3.01141 -0.00253 0.00014 0.00007 0.00021 -3.01119 D46 3.12227 -0.00092 0.00021 0.00017 0.00037 3.12264 D47 -1.04443 -0.00024 0.00029 0.00020 0.00049 -1.04394 D48 0.99718 -0.00022 0.00021 0.00011 0.00032 0.99750 D49 1.07443 -0.00040 0.00008 0.00011 0.00018 1.07461 D50 -3.09227 0.00028 0.00016 0.00014 0.00030 -3.09197 D51 -1.05066 0.00030 0.00008 0.00005 0.00013 -1.05053 D52 1.12159 0.00106 -0.00006 -0.00010 -0.00017 1.12143 D53 -3.04510 0.00175 0.00002 -0.00007 -0.00005 -3.04515 D54 -1.00350 0.00176 -0.00006 -0.00016 -0.00022 -1.00372 D55 -1.17254 -0.00014 0.00016 0.00034 0.00051 -1.17204 D56 3.11579 0.00001 0.00016 0.00024 0.00040 3.11619 D57 0.94414 -0.00142 0.00014 0.00028 0.00042 0.94456 D58 -1.05072 -0.00127 0.00013 0.00018 0.00032 -1.05040 D59 1.96970 -0.00063 0.00024 0.00048 0.00072 1.97042 D60 -0.00076 0.00061 0.00014 0.00020 0.00034 -0.00042 D61 -1.84255 0.00148 0.00019 0.00062 0.00081 -1.84174 D62 2.47017 0.00272 0.00008 0.00034 0.00042 2.47059 D63 0.78378 -0.00561 -0.00010 -0.00024 -0.00033 0.78345 D64 0.00060 -0.00015 -0.00020 -0.00018 -0.00039 0.00022 D65 -2.10515 -0.00043 -0.00029 -0.00019 -0.00047 -2.10562 D66 2.11810 -0.00045 -0.00022 -0.00019 -0.00041 2.11769 D67 2.10649 0.00024 -0.00015 -0.00029 -0.00044 2.10605 D68 0.00074 -0.00004 -0.00023 -0.00029 -0.00053 0.00022 D69 -2.05920 -0.00007 -0.00017 -0.00029 -0.00046 -2.05966 D70 -2.11675 0.00035 -0.00024 -0.00022 -0.00045 -2.11720 D71 2.06069 0.00007 -0.00032 -0.00022 -0.00054 2.06015 D72 0.00075 0.00004 -0.00025 -0.00022 -0.00048 0.00027 D73 -2.04424 -0.00016 -0.00016 0.00005 -0.00011 -2.04435 D74 -1.88661 0.00234 -0.00025 -0.00019 -0.00045 -1.88705 D75 -0.00489 0.00033 -0.00016 0.00015 -0.00002 -0.00490 D76 2.16984 -0.00410 -0.00021 -0.00014 -0.00034 2.16950 D77 1.10342 0.00005 -0.00038 0.00007 -0.00032 1.10310 D78 1.26105 0.00254 -0.00047 -0.00018 -0.00065 1.26040 D79 -3.14041 0.00054 -0.00038 0.00016 -0.00022 -3.14064 D80 -0.96569 -0.00390 -0.00043 -0.00012 -0.00055 -0.96624 D81 0.00633 -0.00077 0.00049 -0.00002 0.00047 0.00680 D82 -3.14013 -0.00094 0.00067 -0.00003 0.00064 -3.13949 D83 0.00164 0.00076 -0.00013 -0.00028 -0.00041 0.00123 D84 2.05670 -0.00246 -0.00032 -0.00005 -0.00037 2.05633 D85 -2.07838 -0.00634 -0.00031 -0.00044 -0.00074 -2.07913 D86 0.50090 0.00243 -0.00009 -0.00024 -0.00033 0.50058 D87 2.55596 -0.00078 -0.00028 0.00000 -0.00028 2.55568 D88 -1.57912 -0.00467 -0.00027 -0.00039 -0.00066 -1.57978 D89 -2.05339 0.00342 -0.00001 -0.00044 -0.00045 -2.05384 D90 0.00167 0.00020 -0.00020 -0.00020 -0.00041 0.00126 D91 2.14977 -0.00368 -0.00019 -0.00059 -0.00078 2.14899 D92 2.08244 0.00695 -0.00009 -0.00020 -0.00030 2.08213 D93 -2.14569 0.00373 -0.00028 0.00003 -0.00026 -2.14595 D94 0.00241 -0.00015 -0.00027 -0.00036 -0.00063 0.00178 D95 2.04182 0.00001 0.00043 0.00032 0.00075 2.04257 D96 -1.10528 -0.00071 0.00028 0.00030 0.00058 -1.10470 D97 0.00201 -0.00068 0.00051 0.00020 0.00072 0.00272 D98 3.13809 -0.00140 0.00036 0.00019 0.00055 3.13864 D99 -2.17253 0.00403 0.00048 0.00050 0.00097 -2.17155 D100 0.96356 0.00331 0.00033 0.00048 0.00080 0.96436 D101 1.54361 0.00166 0.00003 0.00001 0.00004 1.54365 D102 -2.66171 -0.00201 0.00001 -0.00025 -0.00023 -2.66194 D103 -0.00518 0.00091 -0.00063 -0.00012 -0.00075 -0.00593 D104 3.14083 0.00149 -0.00051 -0.00010 -0.00062 3.14021 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001909 0.001800 NO RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.213590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916243 -0.297877 0.185494 2 6 0 2.951639 0.345808 -1.153828 3 6 0 2.902139 -2.270408 -1.170815 4 6 0 2.890673 -1.643335 0.176700 5 1 0 2.838116 -3.379299 -1.170856 6 1 0 2.857184 -2.278399 1.067992 7 1 0 2.906616 0.326421 1.084918 8 1 0 2.930774 1.456333 -1.138956 9 6 0 4.093348 -0.216351 -1.982806 10 1 0 5.064732 0.145686 -1.556582 11 1 0 4.021723 0.177865 -3.030743 12 6 0 4.064603 -1.741272 -1.992564 13 1 0 5.021474 -2.145058 -1.571023 14 1 0 3.978709 -2.119128 -3.045451 15 6 0 1.465078 -2.061021 -3.362236 16 6 0 1.482405 -1.689088 -1.906472 17 6 0 1.511426 -0.170134 -1.895169 18 6 0 1.506893 0.223692 -3.345319 19 8 0 1.474882 -0.912442 -4.165123 20 1 0 0.629263 -2.136496 -1.352479 21 1 0 0.676684 0.300860 -1.332752 22 8 0 1.519876 1.295959 -3.927428 23 8 0 1.439768 -3.124311 -3.960201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486394 0.000000 3 C 2.393878 2.616739 0.000000 4 C 1.345730 2.393890 1.486320 0.000000 5 H 3.367633 3.726875 1.110738 2.198235 0.000000 6 H 2.169046 3.439748 2.239273 1.094911 2.494952 7 H 1.094899 2.239283 3.439749 2.169114 4.338844 8 H 2.198097 1.110821 3.726987 3.367566 4.836625 9 C 2.468552 1.518792 2.509473 2.854151 3.498444 10 H 2.801354 2.160422 3.265445 3.306266 4.187138 11 H 3.434035 2.167048 3.272131 3.857944 4.184915 12 C 2.854130 2.509595 1.518742 2.468483 2.205131 13 H 3.305969 3.265377 2.160430 2.801174 2.539790 14 H 3.858082 3.272464 2.167059 3.434014 2.530432 15 C 4.219117 3.588837 2.628938 3.838078 2.902625 16 C 2.892696 2.620291 1.701402 2.514939 2.288208 17 C 2.513760 1.699999 2.621054 2.892280 3.547320 18 C 3.837309 2.627705 3.591060 4.219627 4.413840 19 O 4.624185 3.582164 3.584273 4.624942 4.112107 20 H 3.313029 3.405102 2.284054 2.774089 2.540980 21 H 2.771134 2.282422 3.404452 3.310602 4.271015 22 O 4.626692 3.262758 4.714715 5.230908 5.585202 23 O 5.230249 4.712028 3.263182 4.627349 3.130630 6 7 8 9 10 6 H 0.000000 7 H 2.605344 0.000000 8 H 4.338694 2.494574 0.000000 9 C 3.884265 3.333747 2.204889 0.000000 10 H 4.199744 3.415795 2.538895 1.120859 0.000000 11 H 4.918233 4.266638 2.530516 1.121922 1.806116 12 C 3.333672 3.884223 3.498413 1.525223 2.179667 13 H 3.415602 4.199388 4.186614 2.179655 2.291199 14 H 4.266568 4.918337 4.185310 2.182411 2.919856 15 C 4.648885 5.249295 4.411692 3.494773 4.592108 16 C 3.329376 3.878025 3.546905 2.998634 4.040036 17 C 3.877651 3.327769 2.287314 2.583823 3.583346 18 C 5.249863 4.647234 2.900841 2.956320 3.982949 19 O 5.582302 5.581002 4.109551 3.478996 4.561924 20 H 3.292788 4.146469 4.272115 4.010506 4.992334 21 H 4.143758 3.289131 2.540393 3.516201 4.396492 22 O 6.286386 5.290242 3.129206 3.562498 4.417017 23 O 5.292199 6.285891 5.582547 4.405430 5.441565 11 12 13 14 15 11 H 0.000000 12 C 2.182370 0.000000 13 H 2.919976 1.120868 0.000000 14 H 2.297443 1.121928 1.806092 0.000000 15 C 3.414518 2.955634 3.982896 2.534181 0.000000 16 C 3.346287 2.584159 3.584055 2.777362 1.502625 17 C 2.777089 2.999445 4.040525 3.348017 2.393718 18 C 2.534843 3.497557 4.594713 3.418860 2.285159 19 O 2.993658 3.480463 4.563663 2.996483 1.401413 20 H 4.436397 3.516741 4.397653 3.753031 2.177935 21 H 3.753343 4.010442 4.991642 4.437685 3.212296 22 O 2.883300 4.409547 5.445589 4.299601 3.404667 23 O 4.293570 3.560077 4.415397 2.879824 1.220159 16 17 18 19 20 16 C 0.000000 17 C 1.519274 0.000000 18 C 2.393660 1.502682 0.000000 19 O 2.388459 2.388524 1.401394 0.000000 20 H 1.111276 2.222455 3.211251 3.181877 0.000000 21 H 2.222214 1.111279 2.178446 3.183009 2.437897 22 O 3.605020 2.505908 1.220154 2.221612 4.382385 23 O 2.505890 3.605087 3.404660 2.221618 2.903947 21 22 23 21 H 0.000000 22 O 2.904055 0.000000 23 O 4.383786 4.421117 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357352 -0.675687 -0.655574 2 6 0 1.187848 -1.308849 0.008303 3 6 0 1.191291 1.307885 0.005028 4 6 0 2.359016 0.670041 -0.657331 5 1 0 1.178455 2.417731 -0.037580 6 1 0 3.135869 1.298243 -1.105318 7 1 0 3.132523 -1.307097 -1.101932 8 1 0 1.173090 -2.418886 -0.030742 9 6 0 1.014863 -0.761030 1.414254 10 1 0 1.847807 -1.144427 2.058874 11 1 0 0.054065 -1.145203 1.847828 12 6 0 1.017046 0.764190 1.412369 13 1 0 1.851242 1.146767 2.055873 14 1 0 0.057482 1.152236 1.845244 15 6 0 -1.423563 1.143120 -0.211086 16 6 0 -0.142915 0.758940 -0.896817 17 6 0 -0.143514 -0.760333 -0.895357 18 6 0 -1.425416 -1.142037 -0.210461 19 8 0 -2.142360 0.001215 0.167521 20 1 0 -0.057199 1.217425 -1.905468 21 1 0 -0.056356 -1.220471 -1.903135 22 8 0 -1.947597 -2.209525 0.066259 23 8 0 -1.943671 2.211590 0.065768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785438 0.8883078 0.6689497 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1939545788 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.137487011813 A.U. after 10 cycles Convg = 0.3597D-08 -V/T = 0.9971 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 0.000015520 -0.000018608 0.000011063 2 6 -0.049739163 -0.017809541 -0.025583998 3 6 -0.049174145 0.020148696 -0.025492367 4 6 -0.000018523 0.000006488 -0.000007331 5 1 0.000025775 -0.000002272 -0.000005272 6 1 -0.000004598 -0.000011300 -0.000009067 7 1 0.000001187 0.000004318 -0.000000312 8 1 0.000021555 0.000000146 -0.000005972 9 6 -0.000014965 -0.000014478 -0.000025756 10 1 0.000009538 -0.000002433 0.000007956 11 1 0.000004356 -0.000005830 0.000016422 12 6 -0.000016444 0.000001642 -0.000017700 13 1 0.000006122 -0.000001072 0.000010047 14 1 0.000004418 0.000007057 0.000019733 15 6 -0.000008946 -0.000010356 -0.000008490 16 6 0.049203335 -0.020142937 0.025477828 17 6 0.049801903 0.017812028 0.025600518 18 6 -0.000022478 0.000009551 -0.000013366 19 8 0.000004762 0.000000893 0.000002298 20 1 -0.000006041 0.000001590 0.000046819 21 1 -0.000090027 0.000021374 -0.000018026 22 8 0.000000945 -0.000001468 -0.000001589 23 8 -0.000004084 0.000006510 -0.000003439 ------------------------------------------------------------------- Cartesian Forces: Max 0.049801903 RMS 0.014166893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034871114 RMS 0.004552460 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -1.72D-07 DEPred=-1.21D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.63D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00378 0.00746 0.00844 0.01154 0.01372 Eigenvalues --- 0.01437 0.01694 0.01917 0.02366 0.02778 Eigenvalues --- 0.03029 0.03329 0.03414 0.04204 0.04378 Eigenvalues --- 0.04456 0.04756 0.05113 0.05342 0.05533 Eigenvalues --- 0.05716 0.05910 0.06785 0.07361 0.07620 Eigenvalues --- 0.07690 0.07830 0.08271 0.08674 0.09827 Eigenvalues --- 0.11035 0.11144 0.13021 0.14228 0.16621 Eigenvalues --- 0.19133 0.22701 0.24999 0.25046 0.25728 Eigenvalues --- 0.26084 0.27068 0.28290 0.29722 0.30791 Eigenvalues --- 0.30831 0.30982 0.31487 0.31572 0.31868 Eigenvalues --- 0.32514 0.33383 0.34613 0.34791 0.38648 Eigenvalues --- 0.42611 0.43087 0.52499 0.62474 0.97184 Eigenvalues --- 1.099121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.26516769D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.46034 -0.39005 -0.15949 0.07737 0.01182 Iteration 1 RMS(Cart)= 0.00025701 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80888 0.00448 0.00003 0.00002 0.00004 2.80892 R2 2.54306 -0.00182 0.00000 0.00000 0.00000 2.54306 R3 2.06906 0.00000 0.00000 0.00001 0.00001 2.06907 R4 5.23668 -0.00569 0.00048 0.00032 0.00081 5.23749 R5 2.09915 0.00000 -0.00002 0.00000 -0.00001 2.09913 R6 2.87010 -0.00160 0.00002 0.00004 0.00006 2.87016 R7 3.21253 -0.03487 0.00000 0.00000 0.00000 3.21253 R8 4.31315 -0.01436 0.00031 0.00013 0.00045 4.31360 R9 2.80874 0.00594 0.00000 0.00001 0.00001 2.80874 R10 2.09899 0.00000 0.00001 -0.00001 -0.00001 2.09898 R11 2.87001 -0.00113 0.00003 -0.00005 -0.00001 2.86999 R12 3.21518 -0.03314 0.00000 0.00000 0.00000 3.21518 R13 4.31624 -0.01374 0.00023 -0.00007 0.00017 4.31641 R14 2.06908 0.00000 -0.00001 0.00000 0.00000 2.06908 R15 4.75255 -0.01499 -0.00005 -0.00010 -0.00013 4.75242 R16 5.24227 -0.00071 0.00001 -0.00045 -0.00043 5.24184 R17 2.11812 0.00001 0.00003 0.00001 0.00004 2.11815 R18 2.12012 -0.00002 -0.00001 -0.00003 -0.00004 2.12008 R19 2.88225 -0.00380 -0.00003 -0.00009 -0.00011 2.88214 R20 2.11813 0.00001 0.00003 0.00000 0.00003 2.11816 R21 2.12014 -0.00002 0.00000 -0.00004 -0.00005 2.12009 R22 2.83955 -0.00058 -0.00001 0.00001 -0.00001 2.83954 R23 2.64829 0.00127 0.00001 -0.00001 0.00000 2.64828 R24 2.30577 0.00000 0.00000 -0.00001 -0.00001 2.30576 R25 2.87101 0.00393 0.00002 0.00001 0.00003 2.87104 R26 2.10001 0.01015 0.00002 0.00006 0.00007 2.10008 R27 2.83966 -0.00025 0.00005 -0.00002 0.00004 2.83969 R28 2.10001 0.01114 -0.00002 0.00012 0.00008 2.10010 R29 2.64825 0.00147 0.00002 -0.00001 0.00001 2.64826 R30 2.30576 0.00000 0.00000 0.00000 0.00000 2.30575 A1 2.01255 -0.00166 0.00004 0.00000 0.00005 2.01260 A2 2.08688 0.00246 -0.00013 0.00002 -0.00011 2.08677 A3 2.18374 -0.00081 0.00008 -0.00002 0.00006 2.18380 A4 1.76918 0.00174 0.00003 0.00012 0.00014 1.76932 A5 1.89628 -0.00009 0.00000 0.00001 0.00001 1.89628 A6 2.00471 -0.00144 0.00004 0.00001 0.00005 2.00476 A7 1.92775 0.00022 -0.00004 -0.00004 -0.00008 1.92767 A8 1.81453 0.00312 -0.00003 0.00005 0.00001 1.81454 A9 1.97302 -0.00022 -0.00016 -0.00002 -0.00018 1.97284 A10 1.86852 0.00068 0.00023 0.00000 0.00023 1.86874 A11 1.57281 -0.00196 0.00024 -0.00004 0.00020 1.57302 A12 1.86136 -0.00214 -0.00001 0.00003 0.00001 1.86137 A13 2.34505 0.00140 -0.00010 0.00003 -0.00007 2.34498 A14 2.00510 -0.00079 0.00004 0.00001 0.00004 2.00515 A15 1.92779 -0.00108 -0.00001 0.00001 -0.00001 1.92778 A16 1.97352 -0.00032 -0.00014 -0.00006 -0.00020 1.97332 A17 1.86815 0.00122 0.00017 0.00004 0.00020 1.86835 A18 1.57197 -0.00114 0.00029 0.00011 0.00041 1.57237 A19 1.86054 -0.00290 0.00000 0.00006 0.00006 1.86060 A20 2.34368 0.00034 -0.00004 0.00011 0.00006 2.34375 A21 2.01262 -0.00212 0.00000 -0.00003 -0.00003 2.01259 A22 2.18359 -0.00002 0.00000 -0.00003 -0.00002 2.18357 A23 1.60505 -0.00027 -0.00003 -0.00007 -0.00010 1.60495 A24 1.76892 -0.00090 -0.00012 -0.00012 -0.00025 1.76867 A25 2.08695 0.00211 0.00000 0.00006 0.00005 2.08701 A26 2.27391 0.00224 0.00008 0.00014 0.00023 2.27414 A27 1.89724 0.00111 0.00013 0.00013 0.00025 1.89750 A28 1.90114 0.00024 -0.00006 0.00001 -0.00005 1.90109 A29 1.90898 0.00016 0.00001 0.00005 0.00005 1.90903 A30 1.93841 -0.00067 0.00002 0.00000 0.00003 1.93843 A31 1.87237 -0.00011 -0.00006 0.00004 -0.00002 1.87235 A32 1.91952 0.00079 0.00002 -0.00007 -0.00005 1.91947 A33 1.92211 -0.00039 0.00006 -0.00002 0.00004 1.92214 A34 1.93831 -0.00014 0.00002 0.00000 0.00003 1.93834 A35 1.90120 -0.00004 -0.00004 -0.00001 -0.00005 1.90115 A36 1.90905 0.00013 0.00000 0.00002 0.00002 1.90907 A37 1.91950 0.00064 0.00002 -0.00004 -0.00002 1.91947 A38 1.92215 -0.00055 0.00005 -0.00002 0.00004 1.92219 A39 1.87231 -0.00002 -0.00006 0.00004 -0.00001 1.87230 A40 1.93061 -0.00106 -0.00002 0.00000 -0.00001 1.93059 A41 2.33329 0.00054 0.00001 0.00002 0.00003 2.33332 A42 2.01927 0.00052 0.00000 -0.00002 -0.00002 2.01926 A43 1.92192 -0.00317 -0.00004 0.00005 0.00001 1.92193 A44 1.89911 0.00143 0.00000 0.00004 0.00004 1.89915 A45 2.52085 -0.00056 -0.00001 0.00010 0.00010 2.52095 A46 1.53574 -0.00139 0.00003 0.00012 0.00015 1.53589 A47 1.82854 0.00064 0.00004 -0.00002 0.00002 1.82856 A48 1.95462 -0.00164 0.00001 0.00004 0.00005 1.95466 A49 1.99707 -0.00314 -0.00016 -0.00004 -0.00020 1.99687 A50 1.89954 0.00221 0.00003 -0.00006 -0.00003 1.89951 A51 1.92181 -0.00350 0.00001 0.00013 0.00014 1.92195 A52 1.82843 -0.00040 -0.00003 0.00002 -0.00002 1.82841 A53 1.99672 -0.00289 -0.00005 -0.00004 -0.00009 1.99663 A54 1.95526 -0.00146 -0.00018 -0.00009 -0.00026 1.95500 A55 1.93065 -0.00057 0.00000 -0.00001 -0.00001 1.93064 A56 2.33323 0.00029 0.00003 0.00000 0.00004 2.33327 A57 2.01929 0.00027 -0.00003 0.00001 -0.00002 2.01927 A58 1.90653 0.00139 0.00001 0.00001 0.00002 1.90655 A59 1.13586 -0.00665 -0.00023 -0.00010 -0.00033 1.13553 D1 3.10008 0.00030 0.00030 0.00013 0.00042 3.10050 D2 -0.92653 -0.00104 0.00007 0.00006 0.00013 -0.92639 D3 1.06433 -0.00179 0.00002 0.00010 0.00012 1.06445 D4 -0.03515 0.00206 0.00024 0.00003 0.00027 -0.03488 D5 2.22142 0.00071 0.00002 -0.00004 -0.00002 2.22141 D6 -2.07090 -0.00003 -0.00003 0.00000 -0.00003 -2.07093 D7 0.00017 -0.00234 -0.00009 -0.00013 -0.00021 -0.00005 D8 -3.13492 0.00232 -0.00018 -0.00024 -0.00042 -3.13534 D9 -0.61143 0.00558 -0.00008 -0.00012 -0.00021 -0.61164 D10 -0.99252 0.00300 -0.00012 -0.00020 -0.00032 -0.99284 D11 3.13500 -0.00420 -0.00003 -0.00003 -0.00005 3.13494 D12 -0.00008 0.00047 -0.00013 -0.00014 -0.00026 -0.00035 D13 2.52340 0.00372 -0.00003 -0.00002 -0.00005 2.52335 D14 2.14232 0.00114 -0.00007 -0.00010 -0.00016 2.14215 D15 0.99361 -0.00519 -0.00011 -0.00014 -0.00025 0.99337 D16 -2.14147 -0.00052 -0.00021 -0.00025 -0.00045 -2.14192 D17 0.38202 0.00274 -0.00011 -0.00013 -0.00024 0.38178 D18 0.00093 0.00016 -0.00015 -0.00021 -0.00035 0.00058 D19 -1.19086 -0.00343 0.00003 0.00011 0.00014 -1.19072 D20 2.76399 -0.00353 -0.00009 0.00005 -0.00003 2.76395 D21 -1.23092 0.00242 0.00002 0.00020 0.00022 -1.23070 D22 3.01084 0.00233 0.00012 0.00012 0.00024 3.01107 D23 0.88574 0.00314 0.00003 0.00012 0.00014 0.88588 D24 1.04257 0.00044 -0.00009 0.00015 0.00006 1.04262 D25 -0.99886 0.00035 0.00001 0.00007 0.00008 -0.99878 D26 -3.12396 0.00116 -0.00009 0.00007 -0.00002 -3.12398 D27 3.09129 -0.00021 0.00009 0.00015 0.00024 3.09153 D28 1.04986 -0.00030 0.00019 0.00007 0.00026 1.05012 D29 -1.07524 0.00051 0.00009 0.00007 0.00016 -1.07507 D30 3.04582 -0.00184 0.00001 0.00008 0.00010 3.04592 D31 1.00439 -0.00192 0.00011 0.00000 0.00012 1.00451 D32 -1.12070 -0.00111 0.00002 0.00000 0.00002 -1.12068 D33 -0.98913 -0.00020 0.00011 0.00017 0.00028 -0.98885 D34 -2.98413 0.00093 0.00013 0.00011 0.00024 -2.98389 D35 -3.11790 -0.00048 -0.00003 0.00014 0.00011 -3.11779 D36 1.17028 0.00065 -0.00001 0.00008 0.00007 1.17035 D37 1.04864 0.00057 0.00004 0.00015 0.00020 1.04883 D38 -0.94637 0.00170 0.00006 0.00010 0.00016 -0.94621 D39 -3.09909 0.00182 -0.00016 0.00004 -0.00013 -3.09923 D40 0.03637 -0.00257 -0.00008 0.00014 0.00007 0.03644 D41 0.92644 0.00392 0.00002 0.00011 0.00012 0.92656 D42 -2.22127 -0.00047 0.00011 0.00021 0.00032 -2.22096 D43 -0.88605 -0.00323 0.00008 0.00005 0.00013 -0.88592 D44 1.23055 -0.00255 0.00009 0.00000 0.00009 1.23064 D45 -3.01119 -0.00253 0.00000 0.00005 0.00006 -3.01114 D46 3.12264 -0.00093 0.00016 0.00009 0.00025 3.12289 D47 -1.04394 -0.00024 0.00018 0.00003 0.00021 -1.04373 D48 0.99750 -0.00022 0.00008 0.00009 0.00017 0.99768 D49 1.07461 -0.00040 0.00004 0.00003 0.00008 1.07469 D50 -3.09197 0.00028 0.00005 -0.00002 0.00003 -3.09194 D51 -1.05053 0.00030 -0.00004 0.00004 0.00000 -1.05053 D52 1.12143 0.00106 -0.00010 -0.00013 -0.00023 1.12119 D53 -3.04515 0.00175 -0.00009 -0.00018 -0.00028 -3.04543 D54 -1.00372 0.00177 -0.00018 -0.00013 -0.00031 -1.00403 D55 -1.17204 -0.00015 0.00021 0.00024 0.00046 -1.17158 D56 3.11619 0.00001 0.00019 0.00021 0.00040 3.11660 D57 0.94456 -0.00143 0.00013 0.00023 0.00036 0.94492 D58 -1.05040 -0.00127 0.00011 0.00020 0.00031 -1.05009 D59 1.97042 -0.00064 0.00020 0.00039 0.00059 1.97101 D60 -0.00042 0.00061 0.00010 0.00018 0.00028 -0.00015 D61 -1.84174 0.00148 0.00026 0.00041 0.00067 -1.84108 D62 2.47059 0.00273 0.00016 0.00020 0.00035 2.47095 D63 0.78345 -0.00560 -0.00016 -0.00016 -0.00031 0.78314 D64 0.00022 -0.00015 -0.00011 -0.00015 -0.00026 -0.00004 D65 -2.10562 -0.00043 -0.00008 -0.00012 -0.00020 -2.10582 D66 2.11769 -0.00045 -0.00006 -0.00013 -0.00019 2.11750 D67 2.10605 0.00024 -0.00015 -0.00018 -0.00033 2.10572 D68 0.00022 -0.00004 -0.00013 -0.00015 -0.00027 -0.00006 D69 -2.05966 -0.00006 -0.00010 -0.00016 -0.00026 -2.05993 D70 -2.11720 0.00035 -0.00017 -0.00020 -0.00037 -2.11757 D71 2.06015 0.00007 -0.00015 -0.00016 -0.00031 2.05984 D72 0.00027 0.00004 -0.00012 -0.00018 -0.00030 -0.00003 D73 -2.04435 -0.00015 -0.00015 0.00021 0.00006 -2.04429 D74 -1.88705 0.00234 -0.00025 0.00000 -0.00026 -1.88731 D75 -0.00490 0.00033 -0.00015 0.00027 0.00012 -0.00478 D76 2.16950 -0.00409 -0.00032 0.00023 -0.00009 2.16941 D77 1.10310 0.00005 -0.00012 0.00014 0.00001 1.10312 D78 1.26040 0.00255 -0.00022 -0.00007 -0.00030 1.26010 D79 -3.14064 0.00054 -0.00012 0.00020 0.00008 -3.14056 D80 -0.96624 -0.00389 -0.00029 0.00015 -0.00013 -0.96636 D81 0.00680 -0.00078 0.00034 -0.00023 0.00011 0.00691 D82 -3.13949 -0.00094 0.00031 -0.00018 0.00014 -3.13935 D83 0.00123 0.00075 -0.00011 -0.00026 -0.00037 0.00086 D84 2.05633 -0.00246 -0.00010 -0.00013 -0.00023 2.05610 D85 -2.07913 -0.00633 -0.00038 -0.00026 -0.00063 -2.07976 D86 0.50058 0.00243 -0.00008 -0.00016 -0.00024 0.50033 D87 2.55568 -0.00078 -0.00007 -0.00004 -0.00011 2.55557 D88 -1.57978 -0.00465 -0.00034 -0.00016 -0.00050 -1.58028 D89 -2.05384 0.00341 -0.00009 -0.00032 -0.00042 -2.05425 D90 0.00126 0.00021 -0.00008 -0.00020 -0.00028 0.00098 D91 2.14899 -0.00367 -0.00036 -0.00032 -0.00067 2.14832 D92 2.08213 0.00694 -0.00003 -0.00033 -0.00037 2.08176 D93 -2.14595 0.00373 -0.00002 -0.00020 -0.00023 -2.14618 D94 0.00178 -0.00015 -0.00030 -0.00033 -0.00063 0.00115 D95 2.04257 0.00000 0.00032 0.00007 0.00038 2.04296 D96 -1.10470 -0.00072 0.00029 0.00001 0.00029 -1.10440 D97 0.00272 -0.00069 0.00029 0.00007 0.00036 0.00308 D98 3.13864 -0.00140 0.00026 0.00001 0.00027 3.13891 D99 -2.17155 0.00402 0.00048 0.00016 0.00064 -2.17092 D100 0.96436 0.00331 0.00046 0.00010 0.00055 0.96491 D101 1.54365 0.00166 0.00009 -0.00008 0.00000 1.54365 D102 -2.66194 -0.00202 -0.00012 -0.00016 -0.00028 -2.66222 D103 -0.00593 0.00092 -0.00040 0.00010 -0.00030 -0.00623 D104 3.14021 0.00149 -0.00037 0.00015 -0.00023 3.13999 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-5.948127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4864 -DE/DX = 0.0045 ! ! R2 R(1,4) 1.3457 -DE/DX = -0.0018 ! ! R3 R(1,7) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,21) 2.7711 -DE/DX = -0.0057 ! ! R5 R(2,8) 1.1108 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5188 -DE/DX = -0.0016 ! ! R7 R(2,17) 1.7 -DE/DX = -0.0349 ! ! R8 R(2,21) 2.2824 -DE/DX = -0.0144 ! ! R9 R(3,4) 1.4863 -DE/DX = 0.0059 ! ! R10 R(3,5) 1.1107 -DE/DX = 0.0 ! ! R11 R(3,12) 1.5187 -DE/DX = -0.0011 ! ! R12 R(3,16) 1.7014 -DE/DX = -0.0331 ! ! R13 R(3,20) 2.2841 -DE/DX = -0.0137 ! ! R14 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R15 R(4,16) 2.5149 -DE/DX = -0.015 ! ! R16 R(4,20) 2.7741 -DE/DX = -0.0007 ! ! R17 R(9,10) 1.1209 -DE/DX = 0.0 ! ! R18 R(9,11) 1.1219 -DE/DX = 0.0 ! ! R19 R(9,12) 1.5252 -DE/DX = -0.0038 ! ! R20 R(12,13) 1.1209 -DE/DX = 0.0 ! ! R21 R(12,14) 1.1219 -DE/DX = 0.0 ! ! R22 R(15,16) 1.5026 -DE/DX = -0.0006 ! ! R23 R(15,19) 1.4014 -DE/DX = 0.0013 ! ! R24 R(15,23) 1.2202 -DE/DX = 0.0 ! ! R25 R(16,17) 1.5193 -DE/DX = 0.0039 ! ! R26 R(16,20) 1.1113 -DE/DX = 0.0101 ! ! R27 R(17,18) 1.5027 -DE/DX = -0.0003 ! ! R28 R(17,21) 1.1113 -DE/DX = 0.0111 ! ! R29 R(18,19) 1.4014 -DE/DX = 0.0015 ! ! R30 R(18,22) 1.2202 -DE/DX = 0.0 ! ! A1 A(2,1,4) 115.3108 -DE/DX = -0.0017 ! ! A2 A(2,1,7) 119.5693 -DE/DX = 0.0025 ! ! A3 A(4,1,7) 125.1188 -DE/DX = -0.0008 ! ! A4 A(4,1,21) 101.3663 -DE/DX = 0.0017 ! ! A5 A(7,1,21) 108.6486 -DE/DX = -0.0001 ! ! A6 A(1,2,8) 114.8614 -DE/DX = -0.0014 ! ! A7 A(1,2,9) 110.4519 -DE/DX = 0.0002 ! ! A8 A(1,2,17) 103.9652 -DE/DX = 0.0031 ! ! A9 A(8,2,9) 113.0456 -DE/DX = -0.0002 ! ! A10 A(8,2,17) 107.058 -DE/DX = 0.0007 ! ! A11 A(8,2,21) 90.1155 -DE/DX = -0.002 ! ! A12 A(9,2,17) 106.6481 -DE/DX = -0.0021 ! ! A13 A(9,2,21) 134.3617 -DE/DX = 0.0014 ! ! A14 A(4,3,5) 114.8841 -DE/DX = -0.0008 ! ! A15 A(4,3,12) 110.4541 -DE/DX = -0.0011 ! ! A16 A(5,3,12) 113.0742 -DE/DX = -0.0003 ! ! A17 A(5,3,16) 107.037 -DE/DX = 0.0012 ! ! A18 A(5,3,20) 90.0671 -DE/DX = -0.0011 ! ! A19 A(12,3,16) 106.6012 -DE/DX = -0.0029 ! ! A20 A(12,3,20) 134.2832 -DE/DX = 0.0003 ! ! A21 A(1,4,3) 115.3147 -DE/DX = -0.0021 ! ! A22 A(1,4,6) 125.1107 -DE/DX = 0.0 ! ! A23 A(1,4,16) 91.9623 -DE/DX = -0.0003 ! ! A24 A(1,4,20) 101.3517 -DE/DX = -0.0009 ! ! A25 A(3,4,6) 119.5736 -DE/DX = 0.0021 ! ! A26 A(6,4,16) 130.2857 -DE/DX = 0.0022 ! ! A27 A(6,4,20) 108.704 -DE/DX = 0.0011 ! ! A28 A(2,9,10) 108.9272 -DE/DX = 0.0002 ! ! A29 A(2,9,11) 109.3764 -DE/DX = 0.0002 ! ! A30 A(2,9,12) 111.0625 -DE/DX = -0.0007 ! ! A31 A(10,9,11) 107.2789 -DE/DX = -0.0001 ! ! A32 A(10,9,12) 109.9806 -DE/DX = 0.0008 ! ! A33 A(11,9,12) 110.1285 -DE/DX = -0.0004 ! ! A34 A(3,12,9) 111.0572 -DE/DX = -0.0001 ! ! A35 A(3,12,13) 108.9307 -DE/DX = 0.0 ! ! A36 A(3,12,14) 109.3803 -DE/DX = 0.0001 ! ! A37 A(9,12,13) 109.9791 -DE/DX = 0.0006 ! ! A38 A(9,12,14) 110.1313 -DE/DX = -0.0006 ! ! A39 A(13,12,14) 107.2757 -DE/DX = 0.0 ! ! A40 A(16,15,19) 110.6158 -DE/DX = -0.0011 ! ! A41 A(16,15,23) 133.6877 -DE/DX = 0.0005 ! ! A42 A(19,15,23) 115.6958 -DE/DX = 0.0005 ! ! A43 A(3,16,15) 110.1177 -DE/DX = -0.0032 ! ! A44 A(3,16,17) 108.8107 -DE/DX = 0.0014 ! ! A45 A(4,16,15) 144.4341 -DE/DX = -0.0006 ! ! A46 A(4,16,17) 87.9915 -DE/DX = -0.0014 ! ! A47 A(15,16,17) 104.7676 -DE/DX = 0.0006 ! ! A48 A(15,16,20) 111.9913 -DE/DX = -0.0016 ! ! A49 A(17,16,20) 114.4235 -DE/DX = -0.0031 ! ! A50 A(2,17,16) 108.8359 -DE/DX = 0.0022 ! ! A51 A(2,17,18) 110.1118 -DE/DX = -0.0035 ! ! A52 A(16,17,18) 104.7611 -DE/DX = -0.0004 ! ! A53 A(16,17,21) 114.4034 -DE/DX = -0.0029 ! ! A54 A(18,17,21) 112.0281 -DE/DX = -0.0015 ! ! A55 A(17,18,19) 110.618 -DE/DX = -0.0006 ! ! A56 A(17,18,22) 133.6843 -DE/DX = 0.0003 ! ! A57 A(19,18,22) 115.697 -DE/DX = 0.0003 ! ! A58 A(15,19,18) 109.2362 -DE/DX = 0.0014 ! ! A59 A(1,21,17) 65.0798 -DE/DX = -0.0066 ! ! D1 D(4,1,2,8) 177.6216 -DE/DX = 0.0003 ! ! D2 D(4,1,2,9) -53.0861 -DE/DX = -0.001 ! ! D3 D(4,1,2,17) 60.9819 -DE/DX = -0.0018 ! ! D4 D(7,1,2,8) -2.0141 -DE/DX = 0.0021 ! ! D5 D(7,1,2,9) 127.2782 -DE/DX = 0.0007 ! ! D6 D(7,1,2,17) -118.6538 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0096 -DE/DX = -0.0023 ! ! D8 D(2,1,4,6) -179.6174 -DE/DX = 0.0023 ! ! D9 D(2,1,4,16) -35.0324 -DE/DX = 0.0056 ! ! D10 D(2,1,4,20) -56.867 -DE/DX = 0.003 ! ! D11 D(7,1,4,3) 179.6222 -DE/DX = -0.0042 ! ! D12 D(7,1,4,6) -0.0048 -DE/DX = 0.0005 ! ! D13 D(7,1,4,16) 144.5802 -DE/DX = 0.0037 ! ! D14 D(7,1,4,20) 122.7456 -DE/DX = 0.0011 ! ! D15 D(21,1,4,3) 56.9298 -DE/DX = -0.0052 ! ! D16 D(21,1,4,6) -122.6972 -DE/DX = -0.0005 ! ! D17 D(21,1,4,16) 21.8879 -DE/DX = 0.0027 ! ! D18 D(21,1,4,20) 0.0533 -DE/DX = 0.0002 ! ! D19 D(4,1,21,17) -68.2311 -DE/DX = -0.0034 ! ! D20 D(7,1,21,17) 158.3648 -DE/DX = -0.0035 ! ! D21 D(1,2,9,10) -70.5265 -DE/DX = 0.0024 ! ! D22 D(1,2,9,11) 172.5082 -DE/DX = 0.0023 ! ! D23 D(1,2,9,12) 50.7491 -DE/DX = 0.0031 ! ! D24 D(8,2,9,10) 59.7348 -DE/DX = 0.0004 ! ! D25 D(8,2,9,11) -57.2306 -DE/DX = 0.0004 ! ! D26 D(8,2,9,12) -178.9896 -DE/DX = 0.0012 ! ! D27 D(17,2,9,10) 177.1179 -DE/DX = -0.0002 ! ! D28 D(17,2,9,11) 60.1526 -DE/DX = -0.0003 ! ! D29 D(17,2,9,12) -61.6065 -DE/DX = 0.0005 ! ! D30 D(21,2,9,10) 174.5129 -DE/DX = -0.0018 ! ! D31 D(21,2,9,11) 57.5475 -DE/DX = -0.0019 ! ! D32 D(21,2,9,12) -64.2115 -DE/DX = -0.0011 ! ! D33 D(1,2,17,16) -56.6728 -DE/DX = -0.0002 ! ! D34 D(1,2,17,18) -170.9782 -DE/DX = 0.0009 ! ! D35 D(8,2,17,16) -178.6425 -DE/DX = -0.0005 ! ! D36 D(8,2,17,18) 67.052 -DE/DX = 0.0007 ! ! D37 D(9,2,17,16) 60.0825 -DE/DX = 0.0006 ! ! D38 D(9,2,17,18) -54.223 -DE/DX = 0.0017 ! ! D39 D(5,3,4,1) -177.5651 -DE/DX = 0.0018 ! ! D40 D(5,3,4,6) 2.0841 -DE/DX = -0.0026 ! ! D41 D(12,3,4,1) 53.0812 -DE/DX = 0.0039 ! ! D42 D(12,3,4,6) -127.2696 -DE/DX = -0.0005 ! ! D43 D(4,3,12,9) -50.767 -DE/DX = -0.0032 ! ! D44 D(4,3,12,13) 70.5056 -DE/DX = -0.0025 ! ! D45 D(4,3,12,14) -172.5287 -DE/DX = -0.0025 ! ! D46 D(5,3,12,9) 178.9143 -DE/DX = -0.0009 ! ! D47 D(5,3,12,13) -59.8131 -DE/DX = -0.0002 ! ! D48 D(5,3,12,14) 57.1526 -DE/DX = -0.0002 ! ! D49 D(16,3,12,9) 61.5706 -DE/DX = -0.0004 ! ! D50 D(16,3,12,13) -177.1567 -DE/DX = 0.0003 ! ! D51 D(16,3,12,14) -60.191 -DE/DX = 0.0003 ! ! D52 D(20,3,12,9) 64.253 -DE/DX = 0.0011 ! ! D53 D(20,3,12,13) -174.4744 -DE/DX = 0.0017 ! ! D54 D(20,3,12,14) -57.5087 -DE/DX = 0.0018 ! ! D55 D(5,3,16,15) -67.1529 -DE/DX = -0.0001 ! ! D56 D(5,3,16,17) 178.5447 -DE/DX = 0.0 ! ! D57 D(12,3,16,15) 54.1191 -DE/DX = -0.0014 ! ! D58 D(12,3,16,17) -60.1833 -DE/DX = -0.0013 ! ! D59 D(1,4,16,15) 112.897 -DE/DX = -0.0006 ! ! D60 D(1,4,16,17) -0.0243 -DE/DX = 0.0006 ! ! D61 D(6,4,16,15) -105.5242 -DE/DX = 0.0015 ! ! D62 D(6,4,16,17) 141.5546 -DE/DX = 0.0027 ! ! D63 D(16,4,20,3) 44.8883 -DE/DX = -0.0056 ! ! D64 D(2,9,12,3) 0.0124 -DE/DX = -0.0001 ! ! D65 D(2,9,12,13) -120.643 -DE/DX = -0.0004 ! ! D66 D(2,9,12,14) 121.3346 -DE/DX = -0.0005 ! ! D67 D(10,9,12,3) 120.6679 -DE/DX = 0.0002 ! ! D68 D(10,9,12,13) 0.0125 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) -118.0099 -DE/DX = -0.0001 ! ! D70 D(11,9,12,3) -121.3067 -DE/DX = 0.0004 ! ! D71 D(11,9,12,13) 118.0379 -DE/DX = 0.0001 ! ! D72 D(11,9,12,14) 0.0155 -DE/DX = 0.0 ! ! D73 D(19,15,16,3) -117.1326 -DE/DX = -0.0002 ! ! D74 D(19,15,16,4) -108.1202 -DE/DX = 0.0023 ! ! D75 D(19,15,16,17) -0.2809 -DE/DX = 0.0003 ! ! D76 D(19,15,16,20) 124.3031 -DE/DX = -0.0041 ! ! D77 D(23,15,16,3) 63.2031 -DE/DX = 0.0001 ! ! D78 D(23,15,16,4) 72.2155 -DE/DX = 0.0026 ! ! D79 D(23,15,16,17) -179.9452 -DE/DX = 0.0005 ! ! D80 D(23,15,16,20) -55.3612 -DE/DX = -0.0039 ! ! D81 D(16,15,19,18) 0.3897 -DE/DX = -0.0008 ! ! D82 D(23,15,19,18) -179.8797 -DE/DX = -0.0009 ! ! D83 D(3,16,17,2) 0.0705 -DE/DX = 0.0008 ! ! D84 D(3,16,17,18) 117.819 -DE/DX = -0.0025 ! ! D85 D(3,16,17,21) -119.1252 -DE/DX = -0.0063 ! ! D86 D(4,16,17,2) 28.6811 -DE/DX = 0.0024 ! ! D87 D(4,16,17,18) 146.4295 -DE/DX = -0.0008 ! ! D88 D(4,16,17,21) -90.5147 -DE/DX = -0.0047 ! ! D89 D(15,16,17,2) -117.6761 -DE/DX = 0.0034 ! ! D90 D(15,16,17,18) 0.0723 -DE/DX = 0.0002 ! ! D91 D(15,16,17,21) 123.1281 -DE/DX = -0.0037 ! ! D92 D(20,16,17,2) 119.2975 -DE/DX = 0.0069 ! ! D93 D(20,16,17,18) -122.9541 -DE/DX = 0.0037 ! ! D94 D(20,16,17,21) 0.1017 -DE/DX = -0.0001 ! ! D95 D(2,17,18,19) 117.0308 -DE/DX = 0.0 ! ! D96 D(2,17,18,22) -63.2945 -DE/DX = -0.0007 ! ! D97 D(16,17,18,19) 0.156 -DE/DX = -0.0007 ! ! D98 D(16,17,18,22) 179.8307 -DE/DX = -0.0014 ! ! D99 D(21,17,18,19) -124.4208 -DE/DX = 0.004 ! ! D100 D(21,17,18,22) 55.2539 -DE/DX = 0.0033 ! ! D101 D(16,17,21,1) 88.4447 -DE/DX = 0.0017 ! ! D102 D(18,17,21,1) -152.5179 -DE/DX = -0.002 ! ! D103 D(17,18,19,15) -0.34 -DE/DX = 0.0009 ! ! D104 D(22,18,19,15) 179.9211 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916243 -0.297877 0.185494 2 6 0 2.951639 0.345808 -1.153828 3 6 0 2.902139 -2.270408 -1.170815 4 6 0 2.890673 -1.643335 0.176700 5 1 0 2.838116 -3.379299 -1.170856 6 1 0 2.857184 -2.278399 1.067992 7 1 0 2.906616 0.326421 1.084918 8 1 0 2.930774 1.456333 -1.138956 9 6 0 4.093348 -0.216351 -1.982806 10 1 0 5.064732 0.145686 -1.556582 11 1 0 4.021723 0.177865 -3.030743 12 6 0 4.064603 -1.741272 -1.992564 13 1 0 5.021474 -2.145058 -1.571023 14 1 0 3.978709 -2.119128 -3.045451 15 6 0 1.465078 -2.061021 -3.362236 16 6 0 1.482405 -1.689088 -1.906472 17 6 0 1.511426 -0.170134 -1.895169 18 6 0 1.506893 0.223692 -3.345319 19 8 0 1.474882 -0.912442 -4.165123 20 1 0 0.629263 -2.136496 -1.352479 21 1 0 0.676684 0.300860 -1.332752 22 8 0 1.519876 1.295959 -3.927428 23 8 0 1.439768 -3.124311 -3.960201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486394 0.000000 3 C 2.393878 2.616739 0.000000 4 C 1.345730 2.393890 1.486320 0.000000 5 H 3.367633 3.726875 1.110738 2.198235 0.000000 6 H 2.169046 3.439748 2.239273 1.094911 2.494952 7 H 1.094899 2.239283 3.439749 2.169114 4.338844 8 H 2.198097 1.110821 3.726987 3.367566 4.836625 9 C 2.468552 1.518792 2.509473 2.854151 3.498444 10 H 2.801354 2.160422 3.265445 3.306266 4.187138 11 H 3.434035 2.167048 3.272131 3.857944 4.184915 12 C 2.854130 2.509595 1.518742 2.468483 2.205131 13 H 3.305969 3.265377 2.160430 2.801174 2.539790 14 H 3.858082 3.272464 2.167059 3.434014 2.530432 15 C 4.219117 3.588837 2.628938 3.838078 2.902625 16 C 2.892696 2.620291 1.701402 2.514939 2.288208 17 C 2.513760 1.699999 2.621054 2.892280 3.547320 18 C 3.837309 2.627705 3.591060 4.219627 4.413840 19 O 4.624185 3.582164 3.584273 4.624942 4.112107 20 H 3.313029 3.405102 2.284054 2.774089 2.540980 21 H 2.771134 2.282422 3.404452 3.310602 4.271015 22 O 4.626692 3.262758 4.714715 5.230908 5.585202 23 O 5.230249 4.712028 3.263182 4.627349 3.130630 6 7 8 9 10 6 H 0.000000 7 H 2.605344 0.000000 8 H 4.338694 2.494574 0.000000 9 C 3.884265 3.333747 2.204889 0.000000 10 H 4.199744 3.415795 2.538895 1.120859 0.000000 11 H 4.918233 4.266638 2.530516 1.121922 1.806116 12 C 3.333672 3.884223 3.498413 1.525223 2.179667 13 H 3.415602 4.199388 4.186614 2.179655 2.291199 14 H 4.266568 4.918337 4.185310 2.182411 2.919856 15 C 4.648885 5.249295 4.411692 3.494773 4.592108 16 C 3.329376 3.878025 3.546905 2.998634 4.040036 17 C 3.877651 3.327769 2.287314 2.583823 3.583346 18 C 5.249863 4.647234 2.900841 2.956320 3.982949 19 O 5.582302 5.581002 4.109551 3.478996 4.561924 20 H 3.292788 4.146469 4.272115 4.010506 4.992334 21 H 4.143758 3.289131 2.540393 3.516201 4.396492 22 O 6.286386 5.290242 3.129206 3.562498 4.417017 23 O 5.292199 6.285891 5.582547 4.405430 5.441565 11 12 13 14 15 11 H 0.000000 12 C 2.182370 0.000000 13 H 2.919976 1.120868 0.000000 14 H 2.297443 1.121928 1.806092 0.000000 15 C 3.414518 2.955634 3.982896 2.534181 0.000000 16 C 3.346287 2.584159 3.584055 2.777362 1.502625 17 C 2.777089 2.999445 4.040525 3.348017 2.393718 18 C 2.534843 3.497557 4.594713 3.418860 2.285159 19 O 2.993658 3.480463 4.563663 2.996483 1.401413 20 H 4.436397 3.516741 4.397653 3.753031 2.177935 21 H 3.753343 4.010442 4.991642 4.437685 3.212296 22 O 2.883300 4.409547 5.445589 4.299601 3.404667 23 O 4.293570 3.560077 4.415397 2.879824 1.220159 16 17 18 19 20 16 C 0.000000 17 C 1.519274 0.000000 18 C 2.393660 1.502682 0.000000 19 O 2.388459 2.388524 1.401394 0.000000 20 H 1.111276 2.222455 3.211251 3.181877 0.000000 21 H 2.222214 1.111279 2.178446 3.183009 2.437897 22 O 3.605020 2.505908 1.220154 2.221612 4.382385 23 O 2.505890 3.605087 3.404660 2.221618 2.903947 21 22 23 21 H 0.000000 22 O 2.904055 0.000000 23 O 4.383786 4.421117 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357352 -0.675687 -0.655574 2 6 0 1.187848 -1.308849 0.008303 3 6 0 1.191291 1.307885 0.005028 4 6 0 2.359016 0.670041 -0.657331 5 1 0 1.178455 2.417731 -0.037580 6 1 0 3.135869 1.298243 -1.105318 7 1 0 3.132523 -1.307097 -1.101932 8 1 0 1.173090 -2.418886 -0.030742 9 6 0 1.014863 -0.761030 1.414254 10 1 0 1.847807 -1.144427 2.058874 11 1 0 0.054065 -1.145203 1.847828 12 6 0 1.017046 0.764190 1.412369 13 1 0 1.851242 1.146767 2.055873 14 1 0 0.057482 1.152236 1.845244 15 6 0 -1.423563 1.143120 -0.211086 16 6 0 -0.142915 0.758940 -0.896817 17 6 0 -0.143514 -0.760333 -0.895357 18 6 0 -1.425416 -1.142037 -0.210461 19 8 0 -2.142360 0.001215 0.167521 20 1 0 -0.057199 1.217425 -1.905468 21 1 0 -0.056356 -1.220471 -1.903135 22 8 0 -1.947597 -2.209525 0.066259 23 8 0 -1.943671 2.211590 0.065768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785438 0.8883078 0.6689497 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57301 -1.47088 -1.45029 -1.37134 -1.21590 Alpha occ. eigenvalues -- -1.18733 -1.18416 -0.97537 -0.89142 -0.86907 Alpha occ. eigenvalues -- -0.84173 -0.79725 -0.68442 -0.67056 -0.66345 Alpha occ. eigenvalues -- -0.65945 -0.63096 -0.59488 -0.58482 -0.56379 Alpha occ. eigenvalues -- -0.55301 -0.54594 -0.53687 -0.51989 -0.51358 Alpha occ. eigenvalues -- -0.49855 -0.48179 -0.45792 -0.44750 -0.44461 Alpha occ. eigenvalues -- -0.43239 -0.42784 -0.41090 -0.38576 Alpha virt. eigenvalues -- 0.00137 0.02060 0.03129 0.05976 0.07608 Alpha virt. eigenvalues -- 0.08341 0.10029 0.10126 0.10750 0.11525 Alpha virt. eigenvalues -- 0.12269 0.12460 0.13004 0.13013 0.13483 Alpha virt. eigenvalues -- 0.13714 0.14554 0.15045 0.15634 0.15872 Alpha virt. eigenvalues -- 0.16037 0.16460 0.16640 0.17943 0.18988 Alpha virt. eigenvalues -- 0.19268 0.22208 0.22626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161812 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047585 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161865 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876457 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856128 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876480 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164197 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901274 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.899907 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164235 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.901277 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.899864 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.691994 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.161498 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.161222 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.692003 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.254266 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854132 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.854128 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257828 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257855 Mulliken atomic charges: 1 1 C -0.161812 2 C -0.047860 3 C -0.047585 4 C -0.161865 5 H 0.123543 6 H 0.143868 7 H 0.143872 8 H 0.123520 9 C -0.164197 10 H 0.098726 11 H 0.100093 12 C -0.164235 13 H 0.098723 14 H 0.100136 15 C 0.308006 16 C -0.161498 17 C -0.161222 18 C 0.307997 19 O -0.254266 20 H 0.145868 21 H 0.145872 22 O -0.257828 23 O -0.257855 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017940 2 C 0.075660 3 C 0.075958 4 C -0.017997 9 C 0.034621 12 C 0.034624 15 C 0.308006 16 C -0.015630 17 C -0.015350 18 C 0.307997 19 O -0.254266 22 O -0.257828 23 O -0.257855 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1656 Y= -0.0037 Z= -1.6866 Tot= 5.4339 N-N= 4.731939545788D+02 E-N=-8.483048025167D+02 KE=-4.728481175619D+01 1\1\GINC-CX1-7-36-2\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\02-Nov-2012\0\\ # opt=modredundant am1 geom=connectivity\\Title Card Required\\0,1\C,2 .9162434823,-0.2978767553,0.1854943173\C,2.9516385713,0.3458077389,-1. 1538278406\C,2.902139393,-2.2704076795,-1.1708150665\C,2.8906727549,-1 .6433351986,0.176699635\H,2.8381161673,-3.3792985911,-1.1708560122\H,2 .8571835067,-2.2783990186,1.0679924728\H,2.9066163013,0.3264211779,1.0 849184603\H,2.9307741071,1.456333401,-1.1389557357\C,4.093348242,-0.21 63511413,-1.9828061232\H,5.064732268,0.1456861786,-1.5565821551\H,4.02 17231367,0.1778646467,-3.0307432592\C,4.0646025335,-1.7412719027,-1.99 25639337\H,5.021474392,-2.1450584455,-1.5710230549\H,3.978709135,-2.11 91283831,-3.0454505164\C,1.4650775964,-2.0610211703,-3.3622355141\C,1. 4824050631,-1.6890884134,-1.9064724171\C,1.5114258308,-0.1701335705,-1 .8951691429\C,1.5068932057,0.2236921172,-3.3453187331\O,1.4748818331,- 0.9124421259,-4.1651228383\H,0.629262981,-2.1364959979,-1.3524793611\H ,0.6766844024,0.3008600578,-1.3327523282\O,1.5198759649,1.2959589847,- 3.9274275679\O,1.4397677417,-3.1243106593,-3.9602011552\\Version=EM64L -G09RevC.01\State=1-A\HF=-0.137487\RMSD=3.597e-09\RMSF=1.417e-02\Dipol e=0.3891509,-0.0230556,2.1020316\PG=C01 [X(C10H10O3)]\\@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 2 minutes 13.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 05:24:15 2012.