Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64981/Gau-23095.inp -scrdir=/home/scan-user-1/run/64981/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23096. 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 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851616.cx1b/rwf -------------------------------------------------------------- # opt=(calcfc,modredundant,noeigen) hf/3-21g geom=connectivity -------------------------------------------------------------- 1/10=4,11=1,18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=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; -------------------- MS_EXO_TS_FROZEN_OPT -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.27595 -0.93785 -0.84207 C -1.44116 0.06861 -1.47275 C -1.44116 0.06861 1.47275 C -2.27595 -0.93785 0.84207 C -1.3903 1.385 -0.863 H -0.57399 2.05132 -1.242 H -2.35638 1.76457 -1.28326 C -1.3903 1.385 0.863 H -0.57399 2.05132 1.242 H -2.35638 1.76457 1.28326 H -1.54136 0.14187 2.43485 H -1.54136 0.14187 -2.43485 C 0.50253 -0.53463 0.63717 C 0.50253 -0.53463 -0.63717 C 1.73883 -0.00585 1.19793 C 1.73883 -0.00585 -1.19793 O 2.58667 0.07102 0. O 2.06717 -0.00123 2.58971 O 2.06717 -0.00123 -2.58971 H 0.14952 -1.51586 0.87693 H 0.14952 -1.51586 -0.87693 H -2.85445 -1.63532 -1.41107 H -2.85445 -1.63532 1.41107 The following ModRedundant input section has been read: B 3 13 F B 2 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.6841 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4516 calculate D2E/DX2 analytically ! ! R5 R(2,12) 0.9701 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.4518 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4516 calculate D2E/DX2 analytically ! ! R9 R(3,11) 0.9701 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R11 R(4,23) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.726 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.2743 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4569 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.07 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.4569 calculate D2E/DX2 analytically ! ! R21 R(14,21) 1.07 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4696 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.43 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4696 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.7487 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 122.1256 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 122.1256 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.7975 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 115.0752 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 98.797 calculate D2E/DX2 analytically ! ! A7 A(5,2,12) 110.5928 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 93.3346 calculate D2E/DX2 analytically ! ! A9 A(12,2,14) 119.2524 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 117.7975 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 115.0752 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 98.797 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 110.5928 calculate D2E/DX2 analytically ! ! A14 A(8,3,13) 93.3346 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 119.2524 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.7487 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 122.1256 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 122.1256 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 115.022 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 96.8643 calculate D2E/DX2 analytically ! ! A21 A(2,5,8) 114.837 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 107.4686 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 109.7822 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 112.0423 calculate D2E/DX2 analytically ! ! A25 A(3,8,5) 114.837 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 115.022 calculate D2E/DX2 analytically ! ! A27 A(3,8,10) 96.8643 calculate D2E/DX2 analytically ! ! A28 A(5,8,9) 109.7822 calculate D2E/DX2 analytically ! ! A29 A(5,8,10) 112.0423 calculate D2E/DX2 analytically ! ! A30 A(9,8,10) 107.4686 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 112.3219 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 120.2659 calculate D2E/DX2 analytically ! ! A33 A(3,13,20) 82.8118 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 112.6378 calculate D2E/DX2 analytically ! ! A35 A(14,13,20) 102.9486 calculate D2E/DX2 analytically ! ! A36 A(15,13,20) 121.7728 calculate D2E/DX2 analytically ! ! A37 A(2,14,13) 112.3219 calculate D2E/DX2 analytically ! ! A38 A(2,14,16) 120.2659 calculate D2E/DX2 analytically ! ! A39 A(2,14,21) 82.8118 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 112.6378 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 102.9486 calculate D2E/DX2 analytically ! ! A42 A(16,14,21) 121.7728 calculate D2E/DX2 analytically ! ! A43 A(13,15,17) 101.2333 calculate D2E/DX2 analytically ! ! A44 A(13,15,18) 124.7949 calculate D2E/DX2 analytically ! ! A45 A(17,15,18) 131.3539 calculate D2E/DX2 analytically ! ! A46 A(14,16,17) 101.2333 calculate D2E/DX2 analytically ! ! A47 A(14,16,19) 124.7949 calculate D2E/DX2 analytically ! ! A48 A(17,16,19) 131.3539 calculate D2E/DX2 analytically ! ! A49 A(15,17,16) 109.2002 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -38.6068 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.8938 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 59.9113 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 141.3932 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,12) 8.1062 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -120.0887 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) 180.0 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,3) 180.0 calculate D2E/DX2 analytically ! ! D10 D(22,1,4,23) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 167.1391 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -79.9152 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 38.2649 calculate D2E/DX2 analytically ! ! D14 D(12,2,5,6) -57.6361 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,7) 55.3096 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,8) 173.4897 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 65.3743 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) 178.32 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,8) -63.4999 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,13) -57.4018 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) 166.4328 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,21) 43.6891 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,13) 61.3958 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,16) -74.7697 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,21) 162.4866 calculate D2E/DX2 analytically ! ! D26 D(12,2,14,13) 177.2734 calculate D2E/DX2 analytically ! ! D27 D(12,2,14,16) 41.108 calculate D2E/DX2 analytically ! ! D28 D(12,2,14,21) -81.6357 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 38.6068 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,23) -141.3932 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.8938 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,23) -8.1062 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -59.9113 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,23) 120.0887 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,5) -38.2649 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,9) -167.1391 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,10) 79.9152 calculate D2E/DX2 analytically ! ! D38 D(11,3,8,5) -173.4897 calculate D2E/DX2 analytically ! ! D39 D(11,3,8,9) 57.6361 calculate D2E/DX2 analytically ! ! D40 D(11,3,8,10) -55.3096 calculate D2E/DX2 analytically ! ! D41 D(13,3,8,5) 63.4999 calculate D2E/DX2 analytically ! ! D42 D(13,3,8,9) -65.3743 calculate D2E/DX2 analytically ! ! D43 D(13,3,8,10) -178.32 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 57.4018 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -166.4328 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,20) -43.6891 calculate D2E/DX2 analytically ! ! D47 D(8,3,13,14) -61.3958 calculate D2E/DX2 analytically ! ! D48 D(8,3,13,15) 74.7697 calculate D2E/DX2 analytically ! ! D49 D(8,3,13,20) -162.4866 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -177.2734 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) -41.108 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,20) 81.6357 calculate D2E/DX2 analytically ! ! D53 D(2,5,8,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,5,8,9) 131.4356 calculate D2E/DX2 analytically ! ! D55 D(2,5,8,10) -109.2376 calculate D2E/DX2 analytically ! ! D56 D(6,5,8,3) -131.4356 calculate D2E/DX2 analytically ! ! D57 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D58 D(6,5,8,10) 119.3268 calculate D2E/DX2 analytically ! ! D59 D(7,5,8,3) 109.2376 calculate D2E/DX2 analytically ! ! D60 D(7,5,8,9) -119.3268 calculate D2E/DX2 analytically ! ! D61 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,13,14,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,13,14,16) 139.6008 calculate D2E/DX2 analytically ! ! D64 D(3,13,14,21) -87.4556 calculate D2E/DX2 analytically ! ! D65 D(15,13,14,2) -139.6008 calculate D2E/DX2 analytically ! ! D66 D(15,13,14,16) 0.0 calculate D2E/DX2 analytically ! ! D67 D(15,13,14,21) 132.9436 calculate D2E/DX2 analytically ! ! D68 D(20,13,14,2) 87.4556 calculate D2E/DX2 analytically ! ! D69 D(20,13,14,16) -132.9436 calculate D2E/DX2 analytically ! ! D70 D(20,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,13,15,17) -146.5417 calculate D2E/DX2 analytically ! ! D72 D(3,13,15,18) 50.0647 calculate D2E/DX2 analytically ! ! D73 D(14,13,15,17) -10.502 calculate D2E/DX2 analytically ! ! D74 D(14,13,15,18) -173.8956 calculate D2E/DX2 analytically ! ! D75 D(20,13,15,17) 112.4459 calculate D2E/DX2 analytically ! ! D76 D(20,13,15,18) -50.9477 calculate D2E/DX2 analytically ! ! D77 D(2,14,16,17) 146.5417 calculate D2E/DX2 analytically ! ! D78 D(2,14,16,19) -50.0647 calculate D2E/DX2 analytically ! ! D79 D(13,14,16,17) 10.502 calculate D2E/DX2 analytically ! ! D80 D(13,14,16,19) 173.8956 calculate D2E/DX2 analytically ! ! D81 D(21,14,16,17) -112.4459 calculate D2E/DX2 analytically ! ! D82 D(21,14,16,19) 50.9477 calculate D2E/DX2 analytically ! ! D83 D(13,15,17,16) 16.8824 calculate D2E/DX2 analytically ! ! D84 D(18,15,17,16) 178.6628 calculate D2E/DX2 analytically ! ! D85 D(14,16,17,15) -16.8824 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,15) -178.6628 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275947 -0.937848 -0.842071 2 6 0 -1.441157 0.068610 -1.472748 3 6 0 -1.441157 0.068610 1.472748 4 6 0 -2.275947 -0.937848 0.842071 5 6 0 -1.390304 1.385000 -0.863004 6 1 0 -0.573987 2.051324 -1.242002 7 1 0 -2.356378 1.764571 -1.283261 8 6 0 -1.390304 1.385000 0.863004 9 1 0 -0.573987 2.051324 1.242002 10 1 0 -2.356378 1.764571 1.283261 11 1 0 -1.541365 0.141866 2.434852 12 1 0 -1.541365 0.141866 -2.434852 13 6 0 0.502526 -0.534630 0.637166 14 6 0 0.502526 -0.534630 -0.637166 15 6 0 1.738826 -0.005850 1.197925 16 6 0 1.738826 -0.005850 -1.197925 17 8 0 2.586666 0.071023 0.000000 18 8 0 2.067174 -0.001232 2.589710 19 8 0 2.067174 -0.001232 -2.589710 20 1 0 0.149522 -1.515855 0.876929 21 1 0 0.149522 -1.515855 -0.876929 22 1 0 -2.854454 -1.635320 -1.411073 23 1 0 -2.854454 -1.635320 1.411073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451753 0.000000 3 C 2.658612 2.945497 0.000000 4 C 1.684142 2.658612 1.451753 0.000000 5 C 2.486046 1.451639 2.681643 3.014510 0.000000 6 H 3.462913 2.176324 3.471745 4.021838 1.119822 7 H 2.739377 1.936445 3.362960 3.438979 1.119817 8 C 3.014510 2.681643 1.451639 2.486046 1.726009 9 H 4.021838 3.471745 2.176324 3.462913 2.354021 10 H 3.438979 3.362960 1.936445 2.739377 2.384078 11 H 3.527551 3.909572 0.970078 2.059695 3.527614 12 H 2.059695 0.970078 3.909572 3.527551 2.009703 13 C 3.173426 2.931474 2.200000 2.815045 3.085173 14 C 2.815045 2.200000 2.931474 3.173426 2.705326 15 C 4.598761 4.153352 3.192705 4.136865 3.996667 16 C 4.136865 3.192705 4.153352 4.598761 3.440652 17 O 5.037054 4.288631 4.288631 5.037054 4.276401 18 O 5.614007 5.368132 3.682509 4.774327 5.079078 19 O 4.774327 3.682509 5.368132 5.614007 4.105765 20 H 3.028523 3.249888 2.322884 2.493634 3.716637 21 H 2.493634 2.322884 3.249888 3.028523 3.284238 22 H 1.070000 2.214630 3.635548 2.428537 3.400948 23 H 2.428537 3.635548 2.214630 1.070000 4.054318 6 7 8 9 10 6 H 0.000000 7 H 1.805782 0.000000 8 C 2.354021 2.384078 0.000000 9 H 2.484004 3.104207 1.119822 0.000000 10 H 3.104207 2.566523 1.119817 1.805782 0.000000 11 H 4.254540 4.137848 2.009703 2.450457 2.150251 12 H 2.450457 2.150251 3.527614 4.254540 4.137848 13 C 3.373027 4.140978 2.705326 2.865635 3.725197 14 C 2.865635 3.725197 3.085173 3.373027 4.140978 15 C 3.941359 5.105034 3.440652 3.095644 4.462327 16 C 3.095644 4.462327 3.996667 3.941359 5.105034 17 O 3.931143 5.380386 4.276401 3.931143 5.380386 18 O 5.086329 6.138875 4.105765 3.606250 4.938895 19 O 3.606250 4.938895 5.079078 5.086329 6.138875 20 H 4.211663 4.659094 3.284238 3.658075 4.147992 21 H 3.658075 4.147992 3.716637 4.211663 4.659094 22 H 4.338255 3.438557 4.054318 5.082389 4.366552 23 H 5.082389 4.366552 3.400948 4.338255 3.438557 11 12 13 14 15 11 H 0.000000 12 H 4.869704 0.000000 13 C 2.804783 3.751324 0.000000 14 C 3.751324 2.804783 1.274332 0.000000 15 C 3.508769 4.896788 1.456879 2.274996 0.000000 16 C 4.896788 3.508769 2.274996 1.456879 2.395850 17 O 4.793137 4.793137 2.261954 2.261954 1.469615 18 O 3.614694 6.187751 2.558333 3.625654 1.430000 19 O 6.187751 3.614694 3.625654 2.558333 3.801843 20 H 2.834478 4.071244 1.070000 1.838449 2.215635 21 H 4.071244 2.834478 1.838449 1.070000 3.018447 22 H 4.435508 2.435306 4.083639 3.616595 5.528133 23 H 2.435306 4.435508 3.616595 4.083639 4.878403 16 17 18 19 20 16 C 0.000000 17 O 1.469615 0.000000 18 O 3.801843 2.642289 0.000000 19 O 1.430000 2.642289 5.179420 0.000000 20 H 3.018447 3.037574 2.984141 4.241351 0.000000 21 H 2.215635 3.037574 4.241351 2.984141 1.753857 22 H 4.878403 5.874395 6.549727 5.318068 3.777975 23 H 5.528133 5.874395 5.318068 6.549727 3.053433 21 22 23 21 H 0.000000 22 H 3.053433 0.000000 23 H 3.777975 2.822146 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985692 -2.317663 0.842071 2 6 0 0.030753 -1.495063 1.472748 3 6 0 0.030753 -1.495063 -1.472748 4 6 0 -0.985692 -2.317663 -0.842071 5 6 0 1.347661 -1.460078 0.863004 6 1 0 2.023774 -0.651851 1.242002 7 1 0 1.715561 -2.430657 1.283261 8 6 0 1.347661 -1.460078 -0.863004 9 1 0 2.023774 -0.651851 -1.242002 10 1 0 1.715561 -2.430657 -1.283261 11 1 0 0.102796 -1.596146 -2.434852 12 1 0 0.102796 -1.596146 2.434852 13 6 0 -0.549018 0.455749 -0.637166 14 6 0 -0.549018 0.455749 0.637166 15 6 0 -0.005377 1.685586 -1.197925 16 6 0 -0.005377 1.685586 1.197925 17 8 0 0.081709 2.532438 0.000000 18 8 0 0.003198 2.013856 -2.589710 19 8 0 0.003198 2.013856 2.589710 20 1 0 -1.534426 0.114596 -0.876929 21 1 0 -1.534426 0.114596 0.876929 22 1 0 -1.690086 -2.887721 1.411073 23 1 0 -1.690086 -2.887721 -1.411073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0785236 0.7523813 0.5362929 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.4168202764 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46075121. SCF Done: E(RHF) = -605.221039359 A.U. after 17 cycles Convg = 0.8957D-08 -V/T = 2.0045 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45486139. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 36 vectors produced by pass 0 Test12= 1.08D-10 2.56D-07 XBig12= 1.12D-01 9.75D-02. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.08D-10 2.56D-07 XBig12= 3.83D-02 5.35D-02. 36 vectors produced by pass 2 Test12= 1.08D-10 2.56D-07 XBig12= 1.13D-03 5.99D-03. 36 vectors produced by pass 3 Test12= 1.08D-10 2.56D-07 XBig12= 2.23D-05 7.76D-04. 36 vectors produced by pass 4 Test12= 1.08D-10 2.56D-07 XBig12= 3.64D-07 1.20D-04. 28 vectors produced by pass 5 Test12= 1.08D-10 2.56D-07 XBig12= 3.56D-09 5.95D-06. 3 vectors produced by pass 6 Test12= 1.08D-10 2.56D-07 XBig12= 3.03D-11 5.71D-07. Inverted reduced A of dimension 211 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.56321 -20.48627 -20.48590 -11.39523 -11.39459 Alpha occ. eigenvalues -- -11.23986 -11.23974 -11.22983 -11.22921 -11.21789 Alpha occ. eigenvalues -- -11.21776 -11.21529 -11.21472 -1.46342 -1.29977 Alpha occ. eigenvalues -- -1.28466 -1.18818 -1.13741 -1.08161 -0.99329 Alpha occ. eigenvalues -- -0.96859 -0.88594 -0.85081 -0.83693 -0.78905 Alpha occ. eigenvalues -- -0.72648 -0.71998 -0.69738 -0.67138 -0.63851 Alpha occ. eigenvalues -- -0.62720 -0.60525 -0.60353 -0.58619 -0.56926 Alpha occ. eigenvalues -- -0.56759 -0.55685 -0.54096 -0.52856 -0.48287 Alpha occ. eigenvalues -- -0.47773 -0.46500 -0.46177 -0.45283 -0.42537 Alpha occ. eigenvalues -- -0.34017 -0.31578 Alpha virt. eigenvalues -- 0.00688 0.05569 0.11047 0.14248 0.22564 Alpha virt. eigenvalues -- 0.24226 0.24773 0.26378 0.27334 0.27865 Alpha virt. eigenvalues -- 0.29247 0.29993 0.32540 0.34783 0.34852 Alpha virt. eigenvalues -- 0.36302 0.38217 0.40828 0.41364 0.42185 Alpha virt. eigenvalues -- 0.42511 0.42622 0.43431 0.50764 0.58003 Alpha virt. eigenvalues -- 0.59064 0.60677 0.67656 0.80272 0.81029 Alpha virt. eigenvalues -- 0.89565 0.89825 0.93647 0.96857 0.97078 Alpha virt. eigenvalues -- 0.97469 0.97630 1.00695 1.01324 1.01799 Alpha virt. eigenvalues -- 1.03478 1.03489 1.08006 1.09270 1.09626 Alpha virt. eigenvalues -- 1.13031 1.13789 1.14707 1.18789 1.21656 Alpha virt. eigenvalues -- 1.22800 1.24665 1.26961 1.27702 1.29842 Alpha virt. eigenvalues -- 1.30821 1.33764 1.34194 1.36371 1.37506 Alpha virt. eigenvalues -- 1.39096 1.42627 1.43346 1.48150 1.49248 Alpha virt. eigenvalues -- 1.50888 1.55308 1.55749 1.73253 1.73928 Alpha virt. eigenvalues -- 1.79195 1.82114 1.87243 1.90591 1.91994 Alpha virt. eigenvalues -- 1.92339 1.98304 1.99949 2.01032 2.04489 Alpha virt. eigenvalues -- 2.09439 2.14472 2.26033 2.36038 2.37899 Alpha virt. eigenvalues -- 2.67769 3.14108 3.21897 3.52005 3.54414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228345 0.440336 -0.066497 0.441597 -0.102547 0.003916 2 C 0.440336 5.516547 -0.012778 -0.066497 0.194804 -0.042903 3 C -0.066497 -0.012778 5.516547 0.440336 -0.044225 0.001162 4 C 0.441597 -0.066497 0.440336 5.228345 0.000734 -0.000045 5 C -0.102547 0.194804 -0.044225 0.000734 5.419534 0.380298 6 H 0.003916 -0.042903 0.001162 -0.000045 0.380298 0.489165 7 H -0.006254 -0.090581 0.002619 0.001017 0.396102 -0.025074 8 C 0.000734 -0.044225 0.194804 -0.102547 0.292130 -0.027097 9 H -0.000045 0.001162 -0.042903 0.003916 -0.027097 -0.000996 10 H 0.001017 0.002619 -0.090581 -0.006254 -0.023392 0.001048 11 H 0.001841 -0.000267 0.409338 -0.039794 0.002683 -0.000028 12 H -0.039794 0.409338 -0.000267 0.001841 -0.052393 -0.001639 13 C -0.006033 -0.009016 0.014079 -0.034584 -0.005885 0.001295 14 C -0.034584 0.014079 -0.009016 -0.006033 -0.041547 -0.004450 15 C -0.000038 0.000193 0.002007 -0.000132 0.000170 0.000022 16 C -0.000132 0.002007 0.000193 -0.000038 -0.001830 0.000819 17 O -0.000005 0.000059 0.000059 -0.000005 -0.000003 -0.000014 18 O 0.000000 0.000000 -0.000097 0.000009 0.000000 0.000000 19 O 0.000009 -0.000097 0.000000 0.000000 -0.000016 0.000151 20 H 0.000374 0.002446 -0.014266 -0.010974 -0.000090 -0.000010 21 H -0.010974 -0.014266 0.002446 0.000374 0.000122 0.000042 22 H 0.390149 -0.039572 0.000884 -0.019688 0.002082 -0.000030 23 H -0.019688 0.000884 -0.039572 0.390149 0.000052 0.000000 7 8 9 10 11 12 1 C -0.006254 0.000734 -0.000045 0.001017 0.001841 -0.039794 2 C -0.090581 -0.044225 0.001162 0.002619 -0.000267 0.409338 3 C 0.002619 0.194804 -0.042903 -0.090581 0.409338 -0.000267 4 C 0.001017 -0.102547 0.003916 -0.006254 -0.039794 0.001841 5 C 0.396102 0.292130 -0.027097 -0.023392 0.002683 -0.052393 6 H -0.025074 -0.027097 -0.000996 0.001048 -0.000028 -0.001639 7 H 0.513054 -0.023392 0.001048 -0.002969 -0.000030 -0.001930 8 C -0.023392 5.419534 0.380298 0.396102 -0.052393 0.002683 9 H 0.001048 0.380298 0.489165 -0.025074 -0.001639 -0.000028 10 H -0.002969 0.396102 -0.025074 0.513054 -0.001930 -0.000030 11 H -0.000030 -0.052393 -0.001639 -0.001930 0.414378 0.000004 12 H -0.001930 0.002683 -0.000028 -0.000030 0.000004 0.414378 13 C 0.000055 -0.041547 -0.004450 0.002875 -0.002529 0.000043 14 C 0.002875 -0.005885 0.001295 0.000055 0.000043 -0.002529 15 C 0.000001 -0.001830 0.000819 0.000037 0.000186 0.000000 16 C 0.000037 0.000170 0.000022 0.000001 0.000000 0.000186 17 O 0.000000 -0.000003 -0.000014 0.000000 0.000000 0.000000 18 O 0.000000 -0.000016 0.000151 -0.000001 0.000107 0.000000 19 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000107 20 H 0.000007 0.000122 0.000042 0.000005 -0.000207 -0.000009 21 H 0.000005 -0.000090 -0.000010 0.000007 -0.000009 -0.000207 22 H -0.000001 0.000052 0.000000 -0.000008 -0.000012 -0.000831 23 H -0.000008 0.002082 -0.000030 -0.000001 -0.000831 -0.000012 13 14 15 16 17 18 1 C -0.006033 -0.034584 -0.000038 -0.000132 -0.000005 0.000000 2 C -0.009016 0.014079 0.000193 0.002007 0.000059 0.000000 3 C 0.014079 -0.009016 0.002007 0.000193 0.000059 -0.000097 4 C -0.034584 -0.006033 -0.000132 -0.000038 -0.000005 0.000009 5 C -0.005885 -0.041547 0.000170 -0.001830 -0.000003 0.000000 6 H 0.001295 -0.004450 0.000022 0.000819 -0.000014 0.000000 7 H 0.000055 0.002875 0.000001 0.000037 0.000000 0.000000 8 C -0.041547 -0.005885 -0.001830 0.000170 -0.000003 -0.000016 9 H -0.004450 0.001295 0.000819 0.000022 -0.000014 0.000151 10 H 0.002875 0.000055 0.000037 0.000001 0.000000 -0.000001 11 H -0.002529 0.000043 0.000186 0.000000 0.000000 0.000107 12 H 0.000043 -0.002529 0.000000 0.000186 0.000000 0.000000 13 C 6.239936 -0.054199 0.134525 -0.076048 -0.106166 -0.055508 14 C -0.054199 6.239936 -0.076048 0.134525 -0.106166 0.002756 15 C 0.134525 -0.076048 4.692530 -0.079916 0.208580 0.427399 16 C -0.076048 0.134525 -0.079916 4.692530 0.208580 0.000069 17 O -0.106166 -0.106166 0.208580 0.208580 8.437154 -0.011976 18 O -0.055508 0.002756 0.427399 0.000069 -0.011976 8.129043 19 O 0.002756 -0.055508 0.000069 0.427399 -0.011976 0.000000 20 H 0.438364 -0.100105 -0.025855 0.007237 0.001168 -0.001403 21 H -0.100105 0.438364 0.007237 -0.025855 0.001168 -0.000017 22 H -0.000044 0.000614 0.000000 -0.000001 0.000000 0.000000 23 H 0.000614 -0.000044 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000009 0.000374 -0.010974 0.390149 -0.019688 2 C -0.000097 0.002446 -0.014266 -0.039572 0.000884 3 C 0.000000 -0.014266 0.002446 0.000884 -0.039572 4 C 0.000000 -0.010974 0.000374 -0.019688 0.390149 5 C -0.000016 -0.000090 0.000122 0.002082 0.000052 6 H 0.000151 -0.000010 0.000042 -0.000030 0.000000 7 H -0.000001 0.000007 0.000005 -0.000001 -0.000008 8 C 0.000000 0.000122 -0.000090 0.000052 0.002082 9 H 0.000000 0.000042 -0.000010 0.000000 -0.000030 10 H 0.000000 0.000005 0.000007 -0.000008 -0.000001 11 H 0.000000 -0.000207 -0.000009 -0.000012 -0.000831 12 H 0.000107 -0.000009 -0.000207 -0.000831 -0.000012 13 C 0.002756 0.438364 -0.100105 -0.000044 0.000614 14 C -0.055508 -0.100105 0.438364 0.000614 -0.000044 15 C 0.000069 -0.025855 0.007237 0.000000 -0.000001 16 C 0.427399 0.007237 -0.025855 -0.000001 0.000000 17 O -0.011976 0.001168 0.001168 0.000000 0.000000 18 O 0.000000 -0.001403 -0.000017 0.000000 0.000000 19 O 8.129043 -0.000017 -0.001403 0.000000 0.000000 20 H -0.000017 0.385855 -0.010208 0.000019 0.000017 21 H -0.001403 -0.010208 0.385855 0.000017 0.000019 22 H 0.000000 0.000019 0.000017 0.417577 0.000349 23 H 0.000000 0.000017 0.000019 0.000349 0.417577 Mulliken atomic charges: 1 1 C -0.221727 2 C -0.264274 3 C -0.264274 4 C -0.221727 5 C -0.389688 6 H 0.224366 7 H 0.233421 8 C -0.389688 9 H 0.224366 10 H 0.233421 11 H 0.271088 12 H 0.271088 13 C -0.338428 14 C -0.338428 15 C 0.710046 16 C 0.710046 17 O -0.620440 18 O -0.490517 19 O -0.490517 20 H 0.327488 21 H 0.327488 22 H 0.248444 23 H 0.248444 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026717 2 C 0.006814 3 C 0.006814 4 C 0.026717 5 C 0.068100 8 C 0.068100 13 C -0.010940 14 C -0.010940 15 C 0.710046 16 C 0.710046 17 O -0.620440 18 O -0.490517 19 O -0.490517 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.768717 2 C -0.600350 3 C -0.600350 4 C -0.768717 5 C -1.075072 6 H 0.405560 7 H 0.585674 8 C -1.075072 9 H 0.405560 10 H 0.585674 11 H 0.676195 12 H 0.676195 13 C -0.266910 14 C -0.266910 15 C 0.070332 16 C 0.070332 17 O -0.680345 18 O -0.001565 19 O -0.001565 20 H 0.518843 21 H 0.518843 22 H 0.796182 23 H 0.796182 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027465 2 C 0.075845 3 C 0.075845 4 C 0.027465 5 C -0.083838 6 H 0.000000 7 H 0.000000 8 C -0.083838 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.251933 14 C 0.251933 15 C 0.070332 16 C 0.070332 17 O -0.680345 18 O -0.001565 19 O -0.001565 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2194.2659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8696 Y= -7.2310 Z= 0.0000 Tot= 7.2831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.2063 YY= -88.1904 ZZ= -90.6667 XY= 1.0108 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1482 YY= -4.8359 ZZ= -7.3122 XY= 1.0108 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8554 YYY= -25.8439 ZZZ= 0.0000 XYY= -10.0015 XXY= 3.8748 XXZ= 0.0000 XZZ= -0.4533 YZZ= -52.7756 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.4518 YYYY= -1623.8447 ZZZZ= -1077.6328 XXXY= 13.4891 XXXZ= 0.0000 YYYX= 17.8029 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -288.0992 XXZZ= -207.3595 YYZZ= -467.2784 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6736 N-N= 7.744168202764D+02 E-N=-2.963863170168D+03 KE= 6.025270827445D+02 Symmetry A' KE= 3.397509185146D+02 Symmetry A" KE= 2.627761642298D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.084 20.303 118.449 0.000 0.000 155.875 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031453648 0.051596186 0.100765466 2 6 -0.039370432 -0.075848185 0.134680030 3 6 -0.039370432 -0.075848185 -0.134680030 4 6 0.031453648 0.051596186 -0.100765466 5 6 -0.012011228 0.056811472 0.050684786 6 1 -0.016989763 -0.018079253 0.009476377 7 1 0.017332048 0.015529225 0.024790011 8 6 -0.012011228 0.056811472 -0.050684786 9 1 -0.016989763 -0.018079253 -0.009476377 10 1 0.017332048 0.015529225 -0.024790011 11 1 0.010340878 -0.007412781 0.112377081 12 1 0.010340878 -0.007412781 -0.112377081 13 6 -0.020224221 -0.030677716 0.135580884 14 6 -0.020224221 -0.030677716 -0.135580884 15 6 0.043655799 -0.028231451 0.152791665 16 6 0.043655799 -0.028231451 -0.152791665 17 8 -0.007964302 0.038811666 0.000000000 18 8 -0.029271451 0.011532949 -0.209304291 19 8 -0.029271451 0.011532949 0.209304291 20 1 0.013896546 0.012269589 0.051159253 21 1 0.013896546 0.012269589 -0.051159253 22 1 0.005170327 -0.006895868 0.003997684 23 1 0.005170327 -0.006895868 -0.003997684 ------------------------------------------------------------------- Cartesian Forces: Max 0.209304291 RMS 0.066866551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.210394808 RMS 0.033506957 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02147 -0.00689 0.00014 0.00309 0.00928 Eigenvalues --- 0.00954 0.01319 0.01525 0.01767 0.01798 Eigenvalues --- 0.02072 0.02282 0.02883 0.03137 0.03444 Eigenvalues --- 0.03657 0.03668 0.04421 0.04575 0.04848 Eigenvalues --- 0.05015 0.05030 0.05356 0.05730 0.06179 Eigenvalues --- 0.06653 0.07015 0.07502 0.08442 0.08508 Eigenvalues --- 0.09438 0.10475 0.11324 0.12259 0.12439 Eigenvalues --- 0.12557 0.13761 0.14211 0.15313 0.16765 Eigenvalues --- 0.17069 0.17073 0.20342 0.28268 0.28939 Eigenvalues --- 0.29878 0.29905 0.30211 0.30296 0.30706 Eigenvalues --- 0.32626 0.37944 0.38879 0.39538 0.40510 Eigenvalues --- 0.40810 0.40872 0.42881 0.71845 0.71861 Eigenvalues --- 0.759081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.51706346D-01 EMin=-2.14707814D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.236 Iteration 1 RMS(Cart)= 0.03584074 RMS(Int)= 0.00077060 Iteration 2 RMS(Cart)= 0.00097609 RMS(Int)= 0.00019497 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00019497 Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 5.98D-06 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74341 -0.04505 0.00000 0.03798 0.03798 2.78139 R2 3.18257 -0.08866 0.00000 -0.20894 -0.20895 2.97362 R3 2.02201 -0.00043 0.00000 0.00048 0.00048 2.02248 R4 2.74320 0.05115 0.00000 0.01118 0.01121 2.75441 R5 1.83318 0.10983 0.00000 0.02322 0.02322 1.85640 R6 4.15740 -0.00881 0.00000 0.00000 0.00000 4.15740 R7 2.74341 -0.04505 0.00000 0.03798 0.03798 2.78139 R8 2.74320 0.05115 0.00000 0.01118 0.01121 2.75441 R9 1.83318 0.10983 0.00000 0.02322 0.02322 1.85640 R10 4.15740 -0.00881 0.00000 0.00000 0.00000 4.15740 R11 2.02201 -0.00043 0.00000 0.00048 0.00048 2.02248 R12 2.11616 -0.02635 0.00000 -0.00979 -0.00979 2.10637 R13 2.11615 -0.01899 0.00000 -0.00600 -0.00600 2.11015 R14 3.26168 -0.07936 0.00000 -0.03727 -0.03720 3.22448 R15 2.11616 -0.02635 0.00000 -0.00979 -0.00979 2.10637 R16 2.11615 -0.01899 0.00000 -0.00600 -0.00600 2.11015 R17 2.40814 0.10804 0.00000 0.04276 0.04275 2.45089 R18 2.75310 -0.00354 0.00000 0.00053 0.00055 2.75365 R19 2.02201 -0.00437 0.00000 0.00308 0.00308 2.02508 R20 2.75310 -0.00354 0.00000 0.00053 0.00055 2.75365 R21 2.02201 -0.00437 0.00000 0.00308 0.00308 2.02508 R22 2.77717 -0.01907 0.00000 -0.01140 -0.01144 2.76573 R23 2.70231 -0.21039 0.00000 -0.10365 -0.10365 2.59866 R24 2.77717 -0.01907 0.00000 -0.01139 -0.01144 2.76573 R25 2.70231 -0.21039 0.00000 -0.10365 -0.10365 2.59866 A1 2.02020 0.01588 0.00000 0.02004 0.01980 2.04000 A2 2.13149 -0.00344 0.00000 -0.01994 -0.01982 2.11168 A3 2.13149 -0.01244 0.00000 -0.00011 0.00001 2.13151 A4 2.05595 -0.01088 0.00000 -0.02560 -0.02561 2.03034 A5 2.00844 0.01908 0.00000 0.01103 0.01073 2.01917 A6 1.72433 -0.00827 0.00000 -0.01473 -0.01431 1.71002 A7 1.93021 -0.00527 0.00000 0.00151 0.00172 1.93192 A8 1.62900 0.02261 0.00000 0.05098 0.05120 1.68020 A9 2.08135 -0.02029 0.00000 -0.02131 -0.02171 2.05964 A10 2.05595 -0.01088 0.00000 -0.02560 -0.02561 2.03034 A11 2.00844 0.01908 0.00000 0.01103 0.01073 2.01917 A12 1.72433 -0.00827 0.00000 -0.01473 -0.01431 1.71002 A13 1.93021 -0.00527 0.00000 0.00151 0.00172 1.93192 A14 1.62900 0.02261 0.00000 0.05098 0.05120 1.68020 A15 2.08135 -0.02029 0.00000 -0.02131 -0.02171 2.05964 A16 2.02020 0.01588 0.00000 0.02004 0.01980 2.04000 A17 2.13149 -0.01244 0.00000 -0.00011 0.00001 2.13151 A18 2.13149 -0.00344 0.00000 -0.01994 -0.01982 2.11168 A19 2.00751 -0.00572 0.00000 -0.00431 -0.00433 2.00319 A20 1.69060 0.02330 0.00000 0.01608 0.01609 1.70669 A21 2.00428 -0.00260 0.00000 -0.00984 -0.00986 1.99442 A22 1.87568 -0.00197 0.00000 0.00039 0.00040 1.87608 A23 1.91606 0.00620 0.00000 0.00477 0.00482 1.92088 A24 1.95551 -0.01937 0.00000 -0.00595 -0.00601 1.94950 A25 2.00428 -0.00260 0.00000 -0.00984 -0.00986 1.99442 A26 2.00751 -0.00572 0.00000 -0.00431 -0.00433 2.00319 A27 1.69060 0.02330 0.00000 0.01608 0.01609 1.70669 A28 1.91606 0.00620 0.00000 0.00477 0.00482 1.92088 A29 1.95551 -0.01937 0.00000 -0.00595 -0.00601 1.94950 A30 1.87568 -0.00197 0.00000 0.00039 0.00040 1.87608 A31 1.96039 -0.01959 0.00000 -0.01556 -0.01555 1.94484 A32 2.09904 0.03797 0.00000 0.02232 0.02236 2.12139 A33 1.44534 -0.00804 0.00000 0.02801 0.02819 1.47353 A34 1.96590 -0.02371 0.00000 -0.01015 -0.01017 1.95573 A35 1.79679 0.02338 0.00000 0.00193 0.00195 1.79874 A36 2.12534 -0.00667 0.00000 -0.02218 -0.02270 2.10264 A37 1.96039 -0.01959 0.00000 -0.01556 -0.01555 1.94484 A38 2.09904 0.03797 0.00000 0.02232 0.02236 2.12139 A39 1.44534 -0.00804 0.00000 0.02801 0.02819 1.47353 A40 1.96590 -0.02371 0.00000 -0.01015 -0.01017 1.95573 A41 1.79679 0.02338 0.00000 0.00193 0.00195 1.79874 A42 2.12534 -0.00667 0.00000 -0.02218 -0.02270 2.10264 A43 1.76685 0.02094 0.00000 0.00944 0.00939 1.77624 A44 2.17808 0.01994 0.00000 0.01787 0.01787 2.19596 A45 2.29256 -0.03410 0.00000 -0.02247 -0.02259 2.26997 A46 1.76685 0.02094 0.00000 0.00944 0.00939 1.77624 A47 2.17808 0.01994 0.00000 0.01787 0.01787 2.19596 A48 2.29256 -0.03410 0.00000 -0.02247 -0.02259 2.26997 A49 1.90590 0.00990 0.00000 0.00633 0.00627 1.91217 D1 -0.67382 0.00266 0.00000 -0.02562 -0.02577 -0.69958 D2 -3.00011 0.00129 0.00000 -0.01173 -0.01196 -3.01207 D3 1.04565 0.02161 0.00000 0.01903 0.01913 1.06478 D4 2.46778 -0.00014 0.00000 -0.02591 -0.02599 2.44178 D5 0.14148 -0.00152 0.00000 -0.01203 -0.01218 0.12930 D6 -2.09594 0.01881 0.00000 0.01873 0.01890 -2.07704 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00280 0.00000 -0.00030 -0.00023 3.14137 D9 3.14159 0.00280 0.00000 0.00029 0.00023 -3.14137 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.91713 -0.00859 0.00000 0.00734 0.00713 2.92425 D12 -1.39478 0.00025 0.00000 0.01534 0.01513 -1.37966 D13 0.66785 -0.00962 0.00000 0.01409 0.01371 0.68155 D14 -1.00594 0.00352 0.00000 -0.00109 -0.00127 -1.00720 D15 0.96534 0.01236 0.00000 0.00692 0.00673 0.97207 D16 3.02797 0.00249 0.00000 0.00567 0.00532 3.03328 D17 1.14100 -0.00974 0.00000 0.00043 0.00076 1.14175 D18 3.11227 -0.00090 0.00000 0.00844 0.00876 3.12103 D19 -1.10828 -0.01077 0.00000 0.00718 0.00734 -1.10095 D20 -1.00185 0.00497 0.00000 0.00786 0.00806 -0.99379 D21 2.90480 0.02381 0.00000 0.01775 0.01814 2.92294 D22 0.76252 0.02805 0.00000 0.02172 0.02158 0.78409 D23 1.07156 -0.00269 0.00000 -0.00993 -0.00984 1.06172 D24 -1.30498 0.01615 0.00000 -0.00004 0.00024 -1.30473 D25 2.83593 0.02038 0.00000 0.00393 0.00368 2.83961 D26 3.09401 -0.00110 0.00000 0.01789 0.01767 3.11168 D27 0.71747 0.01774 0.00000 0.02777 0.02775 0.74522 D28 -1.42481 0.02198 0.00000 0.03175 0.03119 -1.39362 D29 0.67382 -0.00266 0.00000 0.02562 0.02577 0.69958 D30 -2.46778 0.00014 0.00000 0.02591 0.02599 -2.44178 D31 3.00011 -0.00129 0.00000 0.01173 0.01196 3.01207 D32 -0.14148 0.00152 0.00000 0.01203 0.01218 -0.12930 D33 -1.04565 -0.02161 0.00000 -0.01903 -0.01913 -1.06478 D34 2.09594 -0.01881 0.00000 -0.01873 -0.01890 2.07704 D35 -0.66785 0.00962 0.00000 -0.01409 -0.01371 -0.68155 D36 -2.91713 0.00859 0.00000 -0.00734 -0.00713 -2.92425 D37 1.39478 -0.00025 0.00000 -0.01534 -0.01513 1.37966 D38 -3.02797 -0.00249 0.00000 -0.00567 -0.00532 -3.03328 D39 1.00594 -0.00352 0.00000 0.00109 0.00127 1.00720 D40 -0.96534 -0.01236 0.00000 -0.00692 -0.00673 -0.97207 D41 1.10828 0.01077 0.00000 -0.00719 -0.00734 1.10095 D42 -1.14100 0.00974 0.00000 -0.00043 -0.00076 -1.14175 D43 -3.11227 0.00090 0.00000 -0.00844 -0.00876 -3.12103 D44 1.00185 -0.00497 0.00000 -0.00786 -0.00806 0.99379 D45 -2.90480 -0.02381 0.00000 -0.01775 -0.01814 -2.92294 D46 -0.76252 -0.02805 0.00000 -0.02172 -0.02158 -0.78409 D47 -1.07156 0.00269 0.00000 0.00993 0.00984 -1.06172 D48 1.30498 -0.01615 0.00000 0.00004 -0.00024 1.30473 D49 -2.83593 -0.02038 0.00000 -0.00393 -0.00368 -2.83961 D50 -3.09401 0.00110 0.00000 -0.01789 -0.01767 -3.11168 D51 -0.71747 -0.01774 0.00000 -0.02777 -0.02775 -0.74522 D52 1.42481 -0.02198 0.00000 -0.03175 -0.03119 1.39362 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.29398 -0.00461 0.00000 -0.01038 -0.01033 2.28366 D55 -1.90656 -0.01535 0.00000 -0.01053 -0.01049 -1.91704 D56 -2.29398 0.00461 0.00000 0.01038 0.01033 -2.28366 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.08265 -0.01074 0.00000 -0.00015 -0.00016 2.08249 D59 1.90656 0.01535 0.00000 0.01053 0.01049 1.91704 D60 -2.08265 0.01074 0.00000 0.00015 0.00016 -2.08249 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.43649 0.01057 0.00000 0.00592 0.00607 2.44256 D64 -1.52639 0.00364 0.00000 -0.02833 -0.02836 -1.55475 D65 -2.43649 -0.01057 0.00000 -0.00592 -0.00607 -2.44256 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.32030 -0.00693 0.00000 -0.03425 -0.03443 2.28587 D68 1.52639 -0.00364 0.00000 0.02833 0.02836 1.55475 D69 -2.32030 0.00693 0.00000 0.03425 0.03443 -2.28587 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.55764 0.02568 0.00000 0.02094 0.02090 -2.53674 D72 0.87379 0.01172 0.00000 0.01091 0.01072 0.88451 D73 -0.18330 0.00853 0.00000 0.00893 0.00874 -0.17456 D74 -3.03505 -0.00542 0.00000 -0.00110 -0.00144 -3.03649 D75 1.96255 0.01325 0.00000 -0.01838 -0.01796 1.94459 D76 -0.88920 -0.00071 0.00000 -0.02840 -0.02814 -0.91735 D77 2.55764 -0.02568 0.00000 -0.02094 -0.02090 2.53674 D78 -0.87379 -0.01172 0.00000 -0.01092 -0.01072 -0.88451 D79 0.18330 -0.00853 0.00000 -0.00893 -0.00874 0.17456 D80 3.03505 0.00542 0.00000 0.00109 0.00144 3.03649 D81 -1.96255 -0.01325 0.00000 0.01838 0.01796 -1.94459 D82 0.88920 0.00071 0.00000 0.02840 0.02814 0.91735 D83 0.29465 -0.00886 0.00000 -0.01199 -0.01180 0.28286 D84 3.11825 0.02098 0.00000 0.00968 0.00942 3.12768 D85 -0.29465 0.00886 0.00000 0.01199 0.01180 -0.28286 D86 -3.11825 -0.02098 0.00000 -0.00968 -0.00942 -3.12768 Item Value Threshold Converged? Maximum Force 0.210395 0.000450 NO RMS Force 0.033703 0.000300 NO Maximum Displacement 0.121149 0.001800 NO RMS Displacement 0.036294 0.001200 NO Predicted change in Energy=-9.189486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269322 -0.928126 -0.786785 2 6 0 -1.434460 0.084994 -1.452321 3 6 0 -1.434460 0.084994 1.452321 4 6 0 -2.269322 -0.928126 0.786785 5 6 0 -1.429492 1.413714 -0.853161 6 1 0 -0.634862 2.095506 -1.235453 7 1 0 -2.404119 1.769464 -1.265999 8 6 0 -1.429492 1.413714 0.853161 9 1 0 -0.634862 2.095506 1.235453 10 1 0 -2.404119 1.769464 1.265999 11 1 0 -1.533581 0.144505 2.427858 12 1 0 -1.533581 0.144505 -2.427858 13 6 0 0.513058 -0.548257 0.648477 14 6 0 0.513058 -0.548257 -0.648477 15 6 0 1.764909 -0.041477 1.195641 16 6 0 1.764909 -0.041477 -1.195641 17 8 0 2.605902 0.030527 0.000000 18 8 0 2.114216 -0.026269 2.525601 19 8 0 2.114216 -0.026269 -2.525601 20 1 0 0.174374 -1.535697 0.890641 21 1 0 0.174374 -1.535697 -0.890641 22 1 0 -2.845884 -1.627472 -1.355933 23 1 0 -2.845884 -1.627472 1.355933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471851 0.000000 3 C 2.595573 2.904642 0.000000 4 C 1.573570 2.595573 1.471851 0.000000 5 C 2.488762 1.457571 2.660972 2.979757 0.000000 6 H 3.466283 2.174523 3.450456 3.987889 1.114641 7 H 2.743138 1.952535 3.341697 3.392504 1.116643 8 C 2.979757 2.660972 1.457571 2.488762 1.706322 9 H 3.987889 3.450456 2.174523 3.466283 2.336362 10 H 3.392504 3.341697 1.952535 2.743138 2.359512 11 H 3.467821 3.881901 0.982364 2.094033 3.519491 12 H 2.094033 0.982364 3.881901 3.467821 2.025191 13 C 3.153714 2.933801 2.200000 2.811595 3.142889 14 C 2.811595 2.200000 2.933801 3.153714 2.768525 15 C 4.581613 4.154956 3.212140 4.150702 4.064403 16 C 4.150702 3.212140 4.154956 4.581613 3.526907 17 O 5.030492 4.293801 4.293801 5.030492 4.350344 18 O 5.567822 5.331917 3.709099 4.801274 5.103670 19 O 4.801274 3.709099 5.331917 5.567822 4.174742 20 H 3.025648 3.271766 2.351695 2.520233 3.783154 21 H 2.520233 2.351695 3.271766 3.025648 3.357501 22 H 1.070252 2.221249 3.579238 2.326531 3.392309 23 H 2.326531 3.579238 2.221249 1.070252 4.016849 6 7 8 9 10 6 H 0.000000 7 H 1.799308 0.000000 8 C 2.336362 2.359512 0.000000 9 H 2.470906 3.081208 1.114641 0.000000 10 H 3.081208 2.531998 1.116643 1.799308 0.000000 11 H 4.246640 4.128306 2.025191 2.456813 2.179046 12 H 2.456813 2.179046 3.519491 4.246640 4.128306 13 C 3.443312 4.188911 2.768525 2.941385 3.776650 14 C 2.941385 3.776650 3.142889 3.443312 4.188911 15 C 4.029369 5.169137 3.526907 3.213594 4.545905 16 C 3.213594 4.545905 4.064403 4.029369 5.169137 17 O 4.036463 5.452244 4.350344 4.036463 5.452244 18 O 5.119071 6.165731 4.174742 3.704570 5.022609 19 O 3.704570 5.022609 5.103670 5.119071 6.165731 20 H 4.284947 4.714213 3.357501 3.736227 4.208753 21 H 3.736227 4.208753 3.783154 4.284947 4.714213 22 H 4.331709 3.426721 4.016849 5.046233 4.313798 23 H 5.046233 4.313798 3.392309 4.331709 3.426721 11 12 13 14 15 11 H 0.000000 12 H 4.855716 0.000000 13 C 2.799080 3.759320 0.000000 14 C 3.759320 2.799080 1.296953 0.000000 15 C 3.526044 4.903506 1.457170 2.285766 0.000000 16 C 4.903506 3.526044 2.285766 1.457170 2.391281 17 O 4.800292 4.800292 2.266165 2.266165 1.463560 18 O 3.653100 6.154051 2.521859 3.593180 1.375151 19 O 6.154051 3.653100 3.593180 2.521859 3.737631 20 H 2.846616 4.092997 1.071629 1.859739 2.203525 21 H 4.092997 2.846616 1.859739 1.071629 3.019117 22 H 4.379397 2.451747 4.057691 3.598290 5.503211 23 H 2.451747 4.379397 3.598290 4.057691 4.878575 16 17 18 19 20 16 C 0.000000 17 O 1.463560 0.000000 18 O 3.737631 2.573643 0.000000 19 O 1.375151 2.573643 5.051201 0.000000 20 H 3.019117 3.026322 2.952025 4.208571 0.000000 21 H 2.203525 3.026322 4.208571 2.952025 1.781282 22 H 4.878575 5.857430 6.498673 5.341776 3.765299 23 H 5.503211 5.857430 5.341776 6.498673 3.057266 21 22 23 21 H 0.000000 22 H 3.057266 0.000000 23 H 3.765299 2.711866 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015852 -2.301049 0.786785 2 6 0 0.023425 -1.498983 1.452321 3 6 0 0.023425 -1.498983 -1.452321 4 6 0 -1.015852 -2.301049 -0.786785 5 6 0 1.351625 -1.536470 0.853161 6 1 0 2.058458 -0.764029 1.235453 7 1 0 1.676053 -2.521966 1.265999 8 6 0 1.351625 -1.536470 -0.853161 9 1 0 2.058458 -0.764029 -1.235453 10 1 0 1.676053 -2.521966 -1.265999 11 1 0 0.079738 -1.599955 -2.427858 12 1 0 0.079738 -1.599955 2.427858 13 6 0 -0.547279 0.467774 -0.648477 14 6 0 -0.547279 0.467774 0.648477 15 6 0 -0.000761 1.702794 -1.195641 16 6 0 -0.000761 1.702794 1.195641 17 8 0 0.098076 2.541056 0.000000 18 8 0 0.025600 2.051436 -2.525601 19 8 0 0.025600 2.051436 2.525601 20 1 0 -1.545036 0.160811 -0.890641 21 1 0 -1.545036 0.160811 0.890641 22 1 0 -1.733263 -2.854973 1.355933 23 1 0 -1.733263 -2.854973 -1.355933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1084161 0.7368730 0.5378172 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 776.3544102339 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46075121. SCF Done: E(RHF) = -605.312156257 A.U. after 17 cycles Convg = 0.3436D-08 -V/T = 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026072548 0.044899089 0.096936158 2 6 -0.013722301 -0.066742834 0.124928334 3 6 -0.013722301 -0.066742834 -0.124928334 4 6 0.026072548 0.044899089 -0.096936158 5 6 -0.014222182 0.049802721 0.045507898 6 1 -0.014354005 -0.016775263 0.008403732 7 1 0.015300460 0.014723978 0.022566313 8 6 -0.014222182 0.049802721 -0.045507898 9 1 -0.014354005 -0.016775263 -0.008403732 10 1 0.015300460 0.014723978 -0.022566313 11 1 0.010483957 -0.009809699 0.095222413 12 1 0.010483957 -0.009809699 -0.095222413 13 6 -0.040901976 -0.021980709 0.125385628 14 6 -0.040901976 -0.021980709 -0.125385628 15 6 0.045283679 -0.027808106 0.143090303 16 6 0.045283679 -0.027808106 -0.143090303 17 8 -0.006545760 0.037183650 0.000000000 18 8 -0.030390206 0.010933951 -0.194448202 19 8 -0.030390206 0.010933951 0.194448202 20 1 0.015009880 0.010348212 0.046983591 21 1 0.015009880 0.010348212 -0.046983591 22 1 0.004713025 -0.006183167 0.003214963 23 1 0.004713025 -0.006183167 -0.003214963 ------------------------------------------------------------------- Cartesian Forces: Max 0.194448202 RMS 0.061677168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.195656747 RMS 0.030683868 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= -9.11D-02 DEPred=-9.19D-02 R= 9.92D-01 SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9692D-01 Trust test= 9.92D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06189733 RMS(Int)= 0.01611758 Iteration 2 RMS(Cart)= 0.01906792 RMS(Int)= 0.00116898 Iteration 3 RMS(Cart)= 0.00013671 RMS(Int)= 0.00116615 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00116615 Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000296 ClnCor: largest displacement from symmetrization is 3.94D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78139 -0.03764 0.07596 0.00000 0.07599 2.85739 R2 2.97362 -0.08584 -0.41790 0.00000 -0.41783 2.55578 R3 2.02248 -0.00021 0.00095 0.00000 0.00095 2.02343 R4 2.75441 0.04438 0.02242 0.00000 0.02259 2.77700 R5 1.85640 0.09291 0.04644 0.00000 0.04644 1.90283 R6 4.15740 -0.02666 0.00000 0.00000 0.00000 4.15740 R7 2.78139 -0.03764 0.07596 0.00000 0.07599 2.85739 R8 2.75441 0.04438 0.02242 0.00000 0.02259 2.77700 R9 1.85640 0.09291 0.04644 0.00000 0.04644 1.90283 R10 4.15740 -0.02666 0.00000 0.00000 0.00000 4.15740 R11 2.02248 -0.00021 0.00095 0.00000 0.00095 2.02343 R12 2.10637 -0.02338 -0.01958 0.00000 -0.01958 2.08679 R13 2.11015 -0.01701 -0.01200 0.00000 -0.01200 2.09815 R14 3.22448 -0.07429 -0.07440 0.00000 -0.07396 3.15052 R15 2.10637 -0.02338 -0.01958 0.00000 -0.01958 2.08679 R16 2.11015 -0.01701 -0.01200 0.00000 -0.01200 2.09815 R17 2.45089 0.09573 0.08550 0.00000 0.08523 2.53611 R18 2.75365 -0.00085 0.00110 0.00000 0.00119 2.75484 R19 2.02508 -0.00366 0.00615 0.00000 0.00615 2.03124 R20 2.75365 -0.00085 0.00110 0.00000 0.00119 2.75484 R21 2.02508 -0.00366 0.00615 0.00000 0.00615 2.03124 R22 2.76573 -0.01805 -0.02288 0.00000 -0.02308 2.74265 R23 2.59866 -0.19566 -0.20730 0.00000 -0.20730 2.39136 R24 2.76573 -0.01805 -0.02288 0.00000 -0.02308 2.74265 R25 2.59866 -0.19566 -0.20730 0.00000 -0.20730 2.39136 A1 2.04000 0.01377 0.03961 0.00000 0.03818 2.07818 A2 2.11168 -0.00318 -0.03964 0.00000 -0.03892 2.07276 A3 2.13151 -0.01060 0.00003 0.00000 0.00074 2.13225 A4 2.03034 -0.00919 -0.05123 0.00000 -0.05115 1.97919 A5 2.01917 0.01670 0.02146 0.00000 0.01969 2.03886 A6 1.71002 -0.00762 -0.02862 0.00000 -0.02605 1.68397 A7 1.93192 -0.00437 0.00343 0.00000 0.00448 1.93641 A8 1.68020 0.02075 0.10240 0.00000 0.10347 1.78367 A9 2.05964 -0.01826 -0.04342 0.00000 -0.04574 2.01389 A10 2.03034 -0.00919 -0.05123 0.00000 -0.05115 1.97919 A11 2.01917 0.01670 0.02146 0.00000 0.01969 2.03886 A12 1.71002 -0.00762 -0.02862 0.00000 -0.02605 1.68397 A13 1.93192 -0.00437 0.00343 0.00000 0.00448 1.93641 A14 1.68020 0.02075 0.10240 0.00000 0.10347 1.78367 A15 2.05964 -0.01826 -0.04342 0.00000 -0.04574 2.01389 A16 2.04000 0.01377 0.03961 0.00000 0.03818 2.07818 A17 2.13151 -0.01060 0.00003 0.00000 0.00074 2.13225 A18 2.11168 -0.00318 -0.03964 0.00000 -0.03892 2.07276 A19 2.00319 -0.00545 -0.00865 0.00000 -0.00875 1.99443 A20 1.70669 0.02153 0.03217 0.00000 0.03221 1.73890 A21 1.99442 -0.00274 -0.01973 0.00000 -0.01987 1.97455 A22 1.87608 -0.00177 0.00079 0.00000 0.00084 1.87692 A23 1.92088 0.00541 0.00963 0.00000 0.01002 1.93090 A24 1.94950 -0.01694 -0.01202 0.00000 -0.01243 1.93706 A25 1.99442 -0.00274 -0.01973 0.00000 -0.01987 1.97455 A26 2.00319 -0.00545 -0.00865 0.00000 -0.00875 1.99443 A27 1.70669 0.02153 0.03217 0.00000 0.03221 1.73890 A28 1.92088 0.00541 0.00963 0.00000 0.01002 1.93090 A29 1.94950 -0.01694 -0.01202 0.00000 -0.01243 1.93706 A30 1.87608 -0.00177 0.00079 0.00000 0.00084 1.87692 A31 1.94484 -0.01651 -0.03109 0.00000 -0.03104 1.91380 A32 2.12139 0.03325 0.04471 0.00000 0.04489 2.16628 A33 1.47353 -0.00590 0.05638 0.00000 0.05732 1.53085 A34 1.95573 -0.02150 -0.02034 0.00000 -0.02041 1.93532 A35 1.79874 0.02140 0.00390 0.00000 0.00404 1.80278 A36 2.10264 -0.00728 -0.04540 0.00000 -0.04837 2.05427 A37 1.94484 -0.01651 -0.03109 0.00000 -0.03104 1.91380 A38 2.12139 0.03325 0.04471 0.00000 0.04489 2.16628 A39 1.47353 -0.00590 0.05638 0.00000 0.05732 1.53085 A40 1.95573 -0.02150 -0.02034 0.00000 -0.02041 1.93532 A41 1.79874 0.02140 0.00390 0.00000 0.00404 1.80278 A42 2.10264 -0.00728 -0.04540 0.00000 -0.04837 2.05427 A43 1.77624 0.01889 0.01878 0.00000 0.01844 1.79469 A44 2.19596 0.02105 0.03575 0.00000 0.03573 2.23169 A45 2.26997 -0.03372 -0.04517 0.00000 -0.04576 2.22421 A46 1.77624 0.01889 0.01878 0.00000 0.01844 1.79469 A47 2.19596 0.02105 0.03575 0.00000 0.03573 2.23169 A48 2.26997 -0.03372 -0.04517 0.00000 -0.04576 2.22421 A49 1.91217 0.00930 0.01253 0.00000 0.01218 1.92435 D1 -0.69958 0.00140 -0.05154 0.00000 -0.05239 -0.75198 D2 -3.01207 -0.00014 -0.02391 0.00000 -0.02522 -3.03729 D3 1.06478 0.01883 0.03825 0.00000 0.03874 1.10352 D4 2.44178 -0.00033 -0.05199 0.00000 -0.05243 2.38936 D5 0.12930 -0.00187 -0.02436 0.00000 -0.02526 0.10404 D6 -2.07704 0.01709 0.03780 0.00000 0.03871 -2.03833 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14137 -0.00175 -0.00046 0.00000 -0.00004 3.14133 D9 -3.14137 0.00175 0.00046 0.00000 0.00004 -3.14133 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.92425 -0.00791 0.01425 0.00000 0.01296 2.93721 D12 -1.37966 0.00025 0.03025 0.00000 0.02896 -1.35070 D13 0.68155 -0.00802 0.02741 0.00000 0.02502 0.70657 D14 -1.00720 0.00328 -0.00253 0.00000 -0.00368 -1.01088 D15 0.97207 0.01144 0.01347 0.00000 0.01232 0.98439 D16 3.03328 0.00317 0.01063 0.00000 0.00838 3.04166 D17 1.14175 -0.00823 0.00151 0.00000 0.00344 1.14519 D18 3.12103 -0.00007 0.01751 0.00000 0.01944 3.14046 D19 -1.10095 -0.00834 0.01467 0.00000 0.01550 -1.08545 D20 -0.99379 0.00466 0.01611 0.00000 0.01721 -0.97658 D21 2.92294 0.02217 0.03627 0.00000 0.03856 2.96149 D22 0.78409 0.02569 0.04315 0.00000 0.04225 0.82634 D23 1.06172 -0.00182 -0.01968 0.00000 -0.01915 1.04257 D24 -1.30473 0.01569 0.00049 0.00000 0.00220 -1.30253 D25 2.83961 0.01922 0.00736 0.00000 0.00589 2.84550 D26 3.11168 -0.00076 0.03534 0.00000 0.03392 -3.13759 D27 0.74522 0.01676 0.05550 0.00000 0.05527 0.80049 D28 -1.39362 0.02028 0.06238 0.00000 0.05896 -1.33467 D29 0.69958 -0.00140 0.05154 0.00000 0.05239 0.75198 D30 -2.44178 0.00033 0.05199 0.00000 0.05243 -2.38936 D31 3.01207 0.00014 0.02391 0.00000 0.02522 3.03729 D32 -0.12930 0.00187 0.02436 0.00000 0.02526 -0.10404 D33 -1.06478 -0.01883 -0.03825 0.00000 -0.03874 -1.10352 D34 2.07704 -0.01709 -0.03780 0.00000 -0.03871 2.03833 D35 -0.68155 0.00802 -0.02741 0.00000 -0.02502 -0.70657 D36 -2.92425 0.00791 -0.01425 0.00000 -0.01296 -2.93721 D37 1.37966 -0.00025 -0.03025 0.00000 -0.02896 1.35070 D38 -3.03328 -0.00317 -0.01063 0.00000 -0.00838 -3.04166 D39 1.00720 -0.00328 0.00253 0.00000 0.00368 1.01088 D40 -0.97207 -0.01144 -0.01347 0.00000 -0.01232 -0.98439 D41 1.10095 0.00834 -0.01467 0.00000 -0.01550 1.08545 D42 -1.14175 0.00823 -0.00151 0.00000 -0.00344 -1.14519 D43 -3.12103 0.00007 -0.01751 0.00000 -0.01944 -3.14046 D44 0.99379 -0.00466 -0.01611 0.00000 -0.01721 0.97658 D45 -2.92294 -0.02217 -0.03627 0.00000 -0.03856 -2.96149 D46 -0.78409 -0.02569 -0.04315 0.00000 -0.04225 -0.82634 D47 -1.06172 0.00182 0.01968 0.00000 0.01915 -1.04257 D48 1.30473 -0.01569 -0.00049 0.00000 -0.00220 1.30253 D49 -2.83961 -0.01922 -0.00736 0.00000 -0.00589 -2.84550 D50 -3.11168 0.00076 -0.03534 0.00000 -0.03392 3.13759 D51 -0.74522 -0.01676 -0.05550 0.00000 -0.05527 -0.80049 D52 1.39362 -0.02028 -0.06238 0.00000 -0.05896 1.33467 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.28366 -0.00509 -0.02066 0.00000 -0.02029 2.26337 D55 -1.91704 -0.01461 -0.02097 0.00000 -0.02067 -1.93771 D56 -2.28366 0.00509 0.02066 0.00000 0.02029 -2.26337 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.08249 -0.00952 -0.00032 0.00000 -0.00038 2.08211 D59 1.91704 0.01461 0.02097 0.00000 0.02067 1.93771 D60 -2.08249 0.00952 0.00032 0.00000 0.00038 -2.08211 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.44256 0.00946 0.01213 0.00000 0.01300 2.45556 D64 -1.55475 0.00188 -0.05673 0.00000 -0.05685 -1.61160 D65 -2.44256 -0.00946 -0.01213 0.00000 -0.01300 -2.45556 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.28587 -0.00758 -0.06886 0.00000 -0.06984 2.21603 D68 1.55475 -0.00188 0.05673 0.00000 0.05685 1.61160 D69 -2.28587 0.00758 0.06886 0.00000 0.06984 -2.21603 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.53674 0.02367 0.04179 0.00000 0.04157 -2.49517 D72 0.88451 0.00956 0.02143 0.00000 0.02034 0.90485 D73 -0.17456 0.00821 0.01748 0.00000 0.01630 -0.15825 D74 -3.03649 -0.00590 -0.00288 0.00000 -0.00493 -3.04142 D75 1.94459 0.01258 -0.03592 0.00000 -0.03336 1.91123 D76 -0.91735 -0.00153 -0.05628 0.00000 -0.05459 -0.97194 D77 2.53674 -0.02367 -0.04179 0.00000 -0.04157 2.49517 D78 -0.88451 -0.00956 -0.02143 0.00000 -0.02034 -0.90485 D79 0.17456 -0.00821 -0.01748 0.00000 -0.01630 0.15825 D80 3.03649 0.00590 0.00288 0.00000 0.00493 3.04142 D81 -1.94459 -0.01258 0.03592 0.00000 0.03336 -1.91123 D82 0.91735 0.00153 0.05628 0.00000 0.05459 0.97194 D83 0.28286 -0.00908 -0.02359 0.00000 -0.02239 0.26046 D84 3.12768 0.01925 0.01885 0.00000 0.01747 -3.13804 D85 -0.28286 0.00908 0.02359 0.00000 0.02239 -0.26046 D86 -3.12768 -0.01925 -0.01885 0.00000 -0.01747 3.13804 Item Value Threshold Converged? Maximum Force 0.195657 0.000450 NO RMS Force 0.030727 0.000300 NO Maximum Displacement 0.244254 0.001800 NO RMS Displacement 0.072254 0.001200 NO Predicted change in Energy=-1.634359D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.252872 -0.904985 -0.676231 2 6 0 -1.418458 0.119863 -1.410928 3 6 0 -1.418458 0.119863 1.410928 4 6 0 -2.252872 -0.904985 0.676231 5 6 0 -1.508640 1.468217 -0.833592 6 1 0 -0.759099 2.179702 -1.222710 7 1 0 -2.498949 1.774697 -1.231225 8 6 0 -1.508640 1.468217 0.833592 9 1 0 -0.759099 2.179702 1.222710 10 1 0 -2.498949 1.774697 1.231225 11 1 0 -1.514503 0.150076 2.412818 12 1 0 -1.514503 0.150076 -2.412818 13 6 0 0.534131 -0.572914 0.671027 14 6 0 0.534131 -0.572914 -0.671027 15 6 0 1.815843 -0.112169 1.190741 16 6 0 1.815843 -0.112169 -1.190741 17 8 0 2.643421 -0.051661 0.000000 18 8 0 2.199099 -0.080563 2.396347 19 8 0 2.199099 -0.080563 -2.396347 20 1 0 0.224849 -1.572241 0.918150 21 1 0 0.224849 -1.572241 -0.918150 22 1 0 -2.825325 -1.607703 -1.246320 23 1 0 -2.825325 -1.607703 1.246320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512064 0.000000 3 C 2.470383 2.821856 0.000000 4 C 1.352462 2.470383 1.512064 0.000000 5 C 2.492135 1.469527 2.619936 2.909560 0.000000 6 H 3.470633 2.170972 3.407894 3.918243 1.104280 7 H 2.747593 1.984498 3.299532 3.298430 1.110295 8 C 2.909560 2.619936 1.469527 2.492135 1.667184 9 H 3.918243 3.407894 2.170972 3.470633 2.301391 10 H 3.298430 3.299532 1.984498 2.747593 2.310436 11 H 3.346725 3.825072 1.006937 2.161961 3.503814 12 H 2.161961 1.006937 3.825072 3.346725 2.057058 13 C 3.113320 2.937189 2.200000 2.806722 3.256226 14 C 2.806722 2.200000 2.937189 3.113320 2.892328 15 C 4.546272 4.157310 3.250081 4.177047 4.200921 16 C 4.177047 3.250081 4.157310 4.546272 3.698292 17 O 5.015889 4.303371 4.303371 5.015889 4.499391 18 O 5.471787 5.255686 3.754723 4.843400 5.155440 19 O 4.843400 3.754723 5.255686 5.471787 4.311410 20 H 3.020990 3.314857 2.409669 2.577374 3.913818 21 H 2.577374 2.409669 3.314857 3.020990 3.500931 22 H 1.070755 2.234022 3.467668 2.125492 3.371245 23 H 2.125492 3.467668 2.234022 1.070755 3.939668 6 7 8 9 10 6 H 0.000000 7 H 1.786387 0.000000 8 C 2.301391 2.310436 0.000000 9 H 2.445419 3.035276 1.104280 0.000000 10 H 3.035276 2.462450 1.110295 1.786387 0.000000 11 H 4.231676 4.109450 2.057058 2.471108 2.237116 12 H 2.471108 2.237116 3.503814 4.231676 4.109450 13 C 3.582677 4.281287 2.892328 3.090905 3.876168 14 C 3.090905 3.876168 3.256226 3.582677 4.281287 15 C 4.208057 5.295622 3.698292 3.447321 4.709494 16 C 3.447321 4.709494 4.200921 4.208057 5.295622 17 O 4.248664 5.594236 4.499391 4.248664 5.594236 18 O 5.192043 6.218756 4.311410 3.903481 5.183740 19 O 3.903481 5.183740 5.155440 5.192043 6.218756 20 H 4.430407 4.820880 3.500931 3.890756 4.326556 21 H 3.890756 4.326556 3.913818 4.430407 4.820880 22 H 4.314427 3.398143 3.939668 4.970899 4.205399 23 H 4.970899 4.205399 3.371245 4.314427 3.398143 11 12 13 14 15 11 H 0.000000 12 H 4.825637 0.000000 13 C 2.784503 3.772230 0.000000 14 C 3.772230 2.784503 1.342053 0.000000 15 C 3.557170 4.913819 1.457798 2.306783 0.000000 16 C 4.913819 3.557170 2.306783 1.457798 2.381482 17 O 4.811520 4.811520 2.274002 2.274002 1.451348 18 O 3.720794 6.080470 2.447705 3.524672 1.265453 19 O 6.080470 3.720794 3.524672 2.447705 3.607643 20 H 2.868058 4.133651 1.074886 1.902575 2.176552 21 H 4.133651 2.868058 1.902575 1.074886 3.018359 22 H 4.265833 2.483698 4.004117 3.561980 5.451269 23 H 2.483698 4.265833 3.561980 4.004117 4.876490 16 17 18 19 20 16 C 0.000000 17 O 1.451348 0.000000 18 O 3.607643 2.437363 0.000000 19 O 1.265453 2.437363 4.792695 0.000000 20 H 3.018359 3.000776 2.882331 4.136261 0.000000 21 H 2.176552 3.000776 4.136261 2.882331 1.836300 22 H 4.876490 5.820805 6.391089 5.375831 3.740288 23 H 5.451269 5.820805 5.375831 6.391089 3.067983 21 22 23 21 H 0.000000 22 H 3.067983 0.000000 23 H 3.740288 2.492640 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070848 -2.263239 0.676231 2 6 0 0.011035 -1.504235 1.410928 3 6 0 0.011035 -1.504235 -1.410928 4 6 0 -1.070848 -2.263239 -0.676231 5 6 0 1.349491 -1.690589 0.833592 6 1 0 2.112745 -0.993836 1.222710 7 1 0 1.584382 -2.700276 1.231225 8 6 0 1.349491 -1.690589 -0.833592 9 1 0 2.112745 -0.993836 -1.222710 10 1 0 1.584382 -2.700276 -1.231225 11 1 0 0.034304 -1.602194 -2.412818 12 1 0 0.034304 -1.602194 2.412818 13 6 0 -0.540364 0.492889 -0.671027 14 6 0 -0.540364 0.492889 0.671027 15 6 0 0.010840 1.738379 -1.190741 16 6 0 0.010840 1.738379 1.190741 17 8 0 0.130363 2.559513 0.000000 18 8 0 0.069767 2.118395 -2.396347 19 8 0 0.069767 2.118395 2.396347 20 1 0 -1.559246 0.255848 -0.918150 21 1 0 -1.559246 0.255848 0.918150 22 1 0 -1.812696 -2.783985 1.246320 23 1 0 -1.812696 -2.783985 -1.246320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1730547 0.7087553 0.5402658 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.8579945109 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46075121. SCF Done: E(RHF) = -605.453648404 A.U. after 17 cycles Convg = 0.4911D-08 -V/T = 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018478340 0.031984634 -0.005271541 2 6 0.026394840 -0.053319313 0.100157696 3 6 0.026394840 -0.053319313 -0.100157696 4 6 0.018478340 0.031984634 0.005271541 5 6 -0.014466109 0.035807756 0.035230692 6 1 -0.009211653 -0.013165236 0.006317047 7 1 0.011594276 0.012188926 0.017396561 8 6 -0.014466109 0.035807756 -0.035230692 9 1 -0.009211653 -0.013165236 -0.006317047 10 1 0.011594276 0.012188926 -0.017396561 11 1 0.009121058 -0.012639642 0.064068278 12 1 0.009121058 -0.012639642 -0.064068278 13 6 -0.075293096 -0.006082529 0.103184149 14 6 -0.075293096 -0.006082529 -0.103184149 15 6 0.036612662 -0.025605751 0.082607160 16 6 0.036612662 -0.025605751 -0.082607160 17 8 -0.005387805 0.032573799 0.000000000 18 8 -0.018191258 0.011150729 -0.118154373 19 8 -0.018191258 0.011150729 0.118154373 20 1 0.014450597 0.007658397 0.038908884 21 1 0.014450597 0.007658397 -0.038908884 22 1 0.003204245 -0.004264872 -0.000027190 23 1 0.003204245 -0.004264872 0.000027190 ------------------------------------------------------------------- Cartesian Forces: Max 0.118154373 RMS 0.043362719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.117797477 RMS 0.020965254 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 --- -0.07139 -0.00755 0.00014 0.00310 0.00924 Eigenvalues --- 0.00959 0.01319 0.01509 0.01759 0.01797 Eigenvalues --- 0.02065 0.02270 0.02860 0.03127 0.03481 Eigenvalues --- 0.03559 0.03670 0.04397 0.04511 0.04812 Eigenvalues --- 0.05011 0.05076 0.05223 0.05712 0.06512 Eigenvalues --- 0.06988 0.07487 0.08355 0.08504 0.09423 Eigenvalues --- 0.10301 0.11193 0.11319 0.12265 0.12400 Eigenvalues --- 0.12704 0.14167 0.14971 0.15259 0.16231 Eigenvalues --- 0.17056 0.20169 0.23338 0.28277 0.28938 Eigenvalues --- 0.29112 0.29903 0.30229 0.30276 0.30909 Eigenvalues --- 0.32604 0.38319 0.38829 0.39528 0.40493 Eigenvalues --- 0.40808 0.40839 0.41821 0.54146 0.71861 Eigenvalues --- 0.746311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.13567117D-01 EMin=-7.13853255D-02 Quartic linear search produced a step of 0.45333. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.05551947 RMS(Int)= 0.00838551 Iteration 2 RMS(Cart)= 0.00863507 RMS(Int)= 0.00057691 Iteration 3 RMS(Cart)= 0.00004920 RMS(Int)= 0.00057570 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00057570 Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000103 ClnCor: largest displacement from symmetrization is 1.07D-05 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85739 -0.03114 0.03445 -0.13413 -0.09974 2.75765 R2 2.55578 0.00450 -0.18942 0.28276 0.09323 2.64901 R3 2.02343 0.00110 0.00043 0.00063 0.00107 2.02450 R4 2.77700 0.03506 0.01024 0.06321 0.07342 2.85042 R5 1.90283 0.06250 0.02105 0.08663 0.10769 2.01052 R6 4.15740 -0.05501 0.00000 0.00000 0.00000 4.15740 R7 2.85739 -0.03114 0.03445 -0.13414 -0.09974 2.75765 R8 2.77700 0.03506 0.01024 0.06321 0.07342 2.85042 R9 1.90283 0.06250 0.02105 0.08663 0.10769 2.01052 R10 4.15740 -0.05501 0.00000 0.00000 0.00000 4.15740 R11 2.02343 0.00110 0.00043 0.00063 0.00107 2.02450 R12 2.08679 -0.01696 -0.00888 -0.02903 -0.03791 2.04888 R13 2.09815 -0.01321 -0.00544 -0.02611 -0.03155 2.06661 R14 3.15052 -0.05293 -0.03353 -0.08906 -0.12267 3.02786 R15 2.08679 -0.01696 -0.00888 -0.02904 -0.03791 2.04888 R16 2.09815 -0.01321 -0.00544 -0.02611 -0.03155 2.06661 R17 2.53611 0.08197 0.03864 0.06531 0.10494 2.64105 R18 2.75484 0.00770 0.00054 0.01862 0.01941 2.77425 R19 2.03124 -0.00233 0.00279 -0.01159 -0.00880 2.02244 R20 2.75484 0.00770 0.00054 0.01862 0.01941 2.77425 R21 2.03124 -0.00233 0.00279 -0.01159 -0.00880 2.02244 R22 2.74265 -0.01459 -0.01046 -0.03816 -0.04929 2.69336 R23 2.39136 -0.11780 -0.09398 -0.17412 -0.26810 2.12326 R24 2.74265 -0.01459 -0.01046 -0.03816 -0.04929 2.69336 R25 2.39136 -0.11780 -0.09398 -0.17413 -0.26810 2.12326 A1 2.07818 0.00253 0.01731 -0.01900 -0.00209 2.07608 A2 2.07276 -0.00060 -0.01764 0.02992 0.01248 2.08523 A3 2.13225 -0.00194 0.00034 -0.01092 -0.01038 2.12187 A4 1.97919 -0.00367 -0.02319 0.02197 -0.00116 1.97803 A5 2.03886 0.00752 0.00892 0.00308 0.01142 2.05027 A6 1.68397 -0.00316 -0.01181 0.01240 0.00142 1.68539 A7 1.93641 0.00067 0.00203 0.00112 0.00334 1.93975 A8 1.78367 0.00904 0.04691 -0.04246 0.00483 1.78850 A9 2.01389 -0.01139 -0.02074 -0.00124 -0.02273 1.99117 A10 1.97919 -0.00367 -0.02319 0.02197 -0.00116 1.97803 A11 2.03886 0.00752 0.00892 0.00308 0.01142 2.05027 A12 1.68397 -0.00316 -0.01181 0.01240 0.00142 1.68539 A13 1.93641 0.00067 0.00203 0.00112 0.00334 1.93975 A14 1.78367 0.00904 0.04691 -0.04246 0.00483 1.78850 A15 2.01389 -0.01139 -0.02074 -0.00124 -0.02273 1.99117 A16 2.07818 0.00253 0.01731 -0.01900 -0.00209 2.07608 A17 2.13225 -0.00194 0.00034 -0.01092 -0.01038 2.12187 A18 2.07276 -0.00060 -0.01764 0.02992 0.01248 2.08523 A19 1.99443 -0.00612 -0.00397 -0.00982 -0.01370 1.98074 A20 1.73890 0.01561 0.01460 0.02093 0.03580 1.77470 A21 1.97455 0.00240 -0.00901 0.01897 0.00978 1.98433 A22 1.87692 -0.00062 0.00038 -0.00073 -0.00045 1.87647 A23 1.93090 0.00063 0.00454 -0.00585 -0.00112 1.92978 A24 1.93706 -0.01148 -0.00564 -0.02344 -0.02954 1.90753 A25 1.97455 0.00240 -0.00901 0.01897 0.00978 1.98433 A26 1.99443 -0.00612 -0.00397 -0.00982 -0.01370 1.98074 A27 1.73890 0.01561 0.01460 0.02093 0.03580 1.77470 A28 1.93090 0.00063 0.00454 -0.00585 -0.00112 1.92978 A29 1.93706 -0.01148 -0.00564 -0.02344 -0.02954 1.90753 A30 1.87692 -0.00062 0.00038 -0.00073 -0.00045 1.87647 A31 1.91380 -0.00742 -0.01407 -0.00100 -0.01512 1.89868 A32 2.16628 0.02095 0.02035 0.06058 0.08081 2.24709 A33 1.53085 -0.00242 0.02599 -0.05835 -0.03087 1.49998 A34 1.93532 -0.01853 -0.00925 -0.02699 -0.03636 1.89896 A35 1.80278 0.01955 0.00183 0.03739 0.03852 1.84130 A36 2.05427 -0.00740 -0.02193 -0.01619 -0.03794 2.01633 A37 1.91380 -0.00742 -0.01407 -0.00100 -0.01512 1.89868 A38 2.16628 0.02095 0.02035 0.06058 0.08081 2.24709 A39 1.53085 -0.00242 0.02599 -0.05835 -0.03087 1.49998 A40 1.93532 -0.01853 -0.00925 -0.02699 -0.03636 1.89896 A41 1.80278 0.01955 0.00183 0.03739 0.03852 1.84130 A42 2.05427 -0.00740 -0.02193 -0.01619 -0.03794 2.01633 A43 1.79469 0.01501 0.00836 0.02890 0.03710 1.83178 A44 2.23169 0.01939 0.01620 0.01796 0.03412 2.26581 A45 2.22421 -0.02941 -0.02075 -0.04230 -0.06383 2.16038 A46 1.79469 0.01501 0.00836 0.02890 0.03710 1.83178 A47 2.23169 0.01939 0.01620 0.01797 0.03412 2.26581 A48 2.22421 -0.02941 -0.02075 -0.04230 -0.06383 2.16038 A49 1.92435 0.01022 0.00552 0.00143 0.00645 1.93081 D1 -0.75198 0.00246 -0.02375 0.03656 0.01241 -0.73957 D2 -3.03729 -0.00234 -0.01143 0.00880 -0.00318 -3.04048 D3 1.10352 0.01013 0.01756 0.00052 0.01820 1.12172 D4 2.38936 0.00220 -0.02377 0.03517 0.01120 2.40056 D5 0.10404 -0.00260 -0.01145 0.00741 -0.00439 0.09965 D6 -2.03833 0.00987 0.01755 -0.00087 0.01700 -2.02133 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14133 -0.00027 -0.00002 -0.00143 -0.00123 3.14010 D9 -3.14133 0.00027 0.00002 0.00143 0.00123 -3.14010 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.93721 -0.00496 0.00588 -0.01733 -0.01182 2.92540 D12 -1.35070 0.00085 0.01313 -0.01005 0.00258 -1.34812 D13 0.70657 -0.00257 0.01134 -0.01743 -0.00681 0.69976 D14 -1.01088 0.00307 -0.00167 0.00896 0.00692 -1.00396 D15 0.98439 0.00889 0.00559 0.01624 0.02132 1.00571 D16 3.04166 0.00547 0.00380 0.00886 0.01193 3.05359 D17 1.14519 -0.00466 0.00156 -0.01752 -0.01544 1.12975 D18 3.14046 0.00116 0.00881 -0.01024 -0.00104 3.13942 D19 -1.08545 -0.00226 0.00702 -0.01762 -0.01043 -1.09588 D20 -0.97658 -0.00156 0.00780 -0.01550 -0.00726 -0.98384 D21 2.96149 0.01478 0.01748 -0.03936 -0.02177 2.93972 D22 0.82634 0.01803 0.01915 0.00334 0.02242 0.84877 D23 1.04257 -0.00425 -0.00868 0.00143 -0.00693 1.03565 D24 -1.30253 0.01208 0.00100 -0.02244 -0.02144 -1.32397 D25 2.84550 0.01534 0.00267 0.02026 0.02276 2.86826 D26 -3.13759 -0.00334 0.01538 -0.02665 -0.01155 3.13404 D27 0.80049 0.01300 0.02505 -0.05051 -0.02606 0.77442 D28 -1.33467 0.01625 0.02673 -0.00781 0.01813 -1.31653 D29 0.75198 -0.00246 0.02375 -0.03656 -0.01241 0.73957 D30 -2.38936 -0.00220 0.02377 -0.03517 -0.01120 -2.40056 D31 3.03729 0.00234 0.01143 -0.00880 0.00318 3.04048 D32 -0.10404 0.00260 0.01145 -0.00741 0.00439 -0.09965 D33 -1.10352 -0.01013 -0.01756 -0.00052 -0.01820 -1.12172 D34 2.03833 -0.00987 -0.01755 0.00087 -0.01700 2.02133 D35 -0.70657 0.00257 -0.01134 0.01743 0.00681 -0.69976 D36 -2.93721 0.00496 -0.00588 0.01733 0.01182 -2.92540 D37 1.35070 -0.00085 -0.01313 0.01005 -0.00258 1.34812 D38 -3.04166 -0.00547 -0.00380 -0.00886 -0.01193 -3.05359 D39 1.01088 -0.00307 0.00167 -0.00896 -0.00692 1.00396 D40 -0.98439 -0.00889 -0.00559 -0.01624 -0.02132 -1.00571 D41 1.08545 0.00226 -0.00702 0.01762 0.01043 1.09588 D42 -1.14519 0.00466 -0.00156 0.01752 0.01544 -1.12975 D43 -3.14046 -0.00116 -0.00881 0.01024 0.00104 -3.13942 D44 0.97658 0.00156 -0.00780 0.01550 0.00726 0.98384 D45 -2.96149 -0.01478 -0.01748 0.03936 0.02177 -2.93972 D46 -0.82634 -0.01803 -0.01915 -0.00334 -0.02242 -0.84877 D47 -1.04257 0.00425 0.00868 -0.00143 0.00693 -1.03565 D48 1.30253 -0.01208 -0.00100 0.02244 0.02144 1.32397 D49 -2.84550 -0.01534 -0.00267 -0.02026 -0.02276 -2.86826 D50 3.13759 0.00334 -0.01538 0.02665 0.01155 -3.13404 D51 -0.80049 -0.01300 -0.02505 0.05051 0.02606 -0.77442 D52 1.33467 -0.01625 -0.02673 0.00781 -0.01813 1.31653 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.26337 -0.00585 -0.00920 -0.00259 -0.01160 2.25177 D55 -1.93771 -0.01364 -0.00937 -0.02248 -0.03145 -1.96916 D56 -2.26337 0.00585 0.00920 0.00259 0.01160 -2.25177 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.08211 -0.00778 -0.00017 -0.01989 -0.01985 2.06225 D59 1.93771 0.01364 0.00937 0.02248 0.03145 1.96916 D60 -2.08211 0.00778 0.00017 0.01989 0.01985 -2.06225 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.45556 0.00433 0.00589 0.06115 0.06662 2.52218 D64 -1.61160 -0.00267 -0.02577 0.05019 0.02403 -1.58756 D65 -2.45556 -0.00433 -0.00589 -0.06115 -0.06662 -2.52218 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.21603 -0.00700 -0.03166 -0.01096 -0.04259 2.17344 D68 1.61160 0.00267 0.02577 -0.05019 -0.02403 1.58756 D69 -2.21603 0.00700 0.03166 0.01096 0.04259 -2.17344 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.49517 0.01906 0.01885 -0.02409 -0.00579 -2.50096 D72 0.90485 0.00487 0.00922 -0.03502 -0.02701 0.87784 D73 -0.15825 0.00705 0.00739 0.01051 0.01682 -0.14144 D74 -3.04142 -0.00714 -0.00223 -0.00043 -0.00440 -3.04582 D75 1.91123 0.01298 -0.01512 0.02719 0.01357 1.92479 D76 -0.97194 -0.00120 -0.02475 0.01626 -0.00765 -0.97959 D77 2.49517 -0.01906 -0.01885 0.02409 0.00579 2.50096 D78 -0.90485 -0.00487 -0.00922 0.03502 0.02701 -0.87784 D79 0.15825 -0.00705 -0.00739 -0.01051 -0.01682 0.14144 D80 3.04142 0.00714 0.00223 0.00042 0.00440 3.04582 D81 -1.91123 -0.01298 0.01512 -0.02719 -0.01357 -1.92479 D82 0.97194 0.00120 0.02475 -0.01626 0.00765 0.97959 D83 0.26046 -0.00793 -0.01015 -0.01453 -0.02377 0.23669 D84 -3.13804 0.01604 0.00792 0.00851 0.01425 -3.12379 D85 -0.26046 0.00793 0.01015 0.01453 0.02377 -0.23669 D86 3.13804 -0.01604 -0.00792 -0.00851 -0.01425 3.12379 Item Value Threshold Converged? Maximum Force 0.117797 0.000450 NO RMS Force 0.020145 0.000300 NO Maximum Displacement 0.338834 0.001800 NO RMS Displacement 0.058509 0.001200 NO Predicted change in Energy=-1.204629D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224461 -0.895556 -0.700899 2 6 0 -1.441724 0.113337 -1.407278 3 6 0 -1.441724 0.113337 1.407278 4 6 0 -2.224461 -0.895556 0.700899 5 6 0 -1.555194 1.489900 -0.801136 6 1 0 -0.821666 2.191592 -1.182049 7 1 0 -2.536231 1.810786 -1.162466 8 6 0 -1.555194 1.489900 0.801136 9 1 0 -0.821666 2.191592 1.182049 10 1 0 -2.536231 1.810786 1.162466 11 1 0 -1.532409 0.151894 2.466626 12 1 0 -1.532409 0.151894 -2.466626 13 6 0 0.530340 -0.556749 0.698792 14 6 0 0.530340 -0.556749 -0.698792 15 6 0 1.861294 -0.156872 1.171964 16 6 0 1.861294 -0.156872 -1.171964 17 8 0 2.671369 -0.116170 0.000000 18 8 0 2.272215 -0.119578 2.217044 19 8 0 2.272215 -0.119578 -2.217044 20 1 0 0.214962 -1.538655 0.984774 21 1 0 0.214962 -1.538655 -0.984774 22 1 0 -2.785024 -1.615859 -1.261842 23 1 0 -2.785024 -1.615859 1.261842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459285 0.000000 3 C 2.464741 2.814555 0.000000 4 C 1.401798 2.464741 1.459285 0.000000 5 C 2.479590 1.508379 2.604783 2.897314 0.000000 6 H 3.424883 2.180446 3.377607 3.878635 1.084218 7 H 2.763066 2.034506 3.268465 3.300548 1.093601 8 C 2.897314 2.604783 1.508379 2.479590 1.602272 9 H 3.878635 3.377607 2.180446 3.424883 2.227882 10 H 3.300548 3.268465 2.034506 2.763066 2.218364 11 H 3.407242 3.875157 1.063921 2.166536 3.531154 12 H 2.166536 1.063921 3.875157 3.407242 2.136501 13 C 3.108513 2.962023 2.200001 2.775558 3.284510 14 C 2.775558 2.200001 2.962023 3.108513 2.923815 15 C 4.554851 4.199456 3.322396 4.178630 4.275204 16 C 4.178630 3.322396 4.199456 4.554851 3.810742 17 O 5.006780 4.353233 4.353233 5.006780 4.591852 18 O 5.416330 5.194545 3.808322 4.808423 5.133117 19 O 4.808423 3.808322 5.194545 5.416330 4.386829 20 H 3.034115 3.345982 2.377434 2.538690 3.936378 21 H 2.538690 2.377434 3.345982 3.034115 3.512736 22 H 1.071319 2.194476 3.452357 2.164583 3.372013 23 H 2.164583 3.452357 2.194476 1.071319 3.926079 6 7 8 9 10 6 H 0.000000 7 H 1.756454 0.000000 8 C 2.227882 2.218364 0.000000 9 H 2.364098 2.929419 1.084218 0.000000 10 H 2.929419 2.324933 1.093601 1.756454 0.000000 11 H 4.240089 4.114595 2.136501 2.513098 2.336753 12 H 2.513098 2.336753 3.531154 4.240089 4.114595 13 C 3.594282 4.298065 2.923815 3.100780 3.901804 14 C 3.100780 3.901804 3.284510 3.594282 4.298065 15 C 4.272580 5.353454 3.810742 3.565622 4.817676 16 C 3.565622 4.817676 4.275204 4.272580 5.353454 17 O 4.350207 5.673058 4.591852 4.350207 5.673058 18 O 5.144652 6.186158 4.386829 3.998103 5.287684 19 O 3.998103 5.287684 5.133117 5.144652 6.186158 20 H 4.436718 4.837196 3.512736 3.876630 4.338133 21 H 3.876630 4.338133 3.936378 4.436718 4.837196 22 H 4.284603 3.437102 3.926079 4.931943 4.204886 23 H 4.931943 4.204886 3.372013 4.284603 3.437102 11 12 13 14 15 11 H 0.000000 12 H 4.933251 0.000000 13 C 2.807551 3.844083 0.000000 14 C 3.844083 2.807551 1.397584 0.000000 15 C 3.645367 4.985167 1.468071 2.330466 0.000000 16 C 4.985167 3.645367 2.330466 1.468071 2.343929 17 O 4.881378 4.881378 2.294869 2.294869 1.425264 18 O 3.822454 6.040333 2.351667 3.424522 1.123583 19 O 6.040333 3.822454 3.424522 2.351667 3.414033 20 H 2.847304 4.221779 1.070228 1.974335 2.157493 21 H 4.221779 2.847304 1.974335 1.070228 3.044873 22 H 4.312246 2.479012 3.994676 3.525674 5.444293 23 H 2.479012 4.312246 3.525674 3.994676 4.870831 16 17 18 19 20 16 C 0.000000 17 O 1.425264 0.000000 18 O 3.414033 2.252691 0.000000 19 O 1.123583 2.252691 4.434088 0.000000 20 H 3.044873 3.004526 2.786496 4.061737 0.000000 21 H 2.157493 3.004526 4.061737 2.786496 1.969548 22 H 4.870831 5.797718 6.318004 5.359752 3.748755 23 H 5.444293 5.797718 5.359752 6.318004 3.013743 21 22 23 21 H 0.000000 22 H 3.013743 0.000000 23 H 3.748755 2.523683 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094515 -2.227693 0.700899 2 6 0 -0.018156 -1.540675 1.407278 3 6 0 -0.018156 -1.540675 -1.407278 4 6 0 -1.094515 -2.227693 -0.700899 5 6 0 1.342223 -1.779777 0.801136 6 1 0 2.108164 -1.113618 1.182049 7 1 0 1.571885 -2.786086 1.162466 8 6 0 1.342223 -1.779777 -0.801136 9 1 0 2.108164 -1.113618 -1.182049 10 1 0 1.571885 -2.786086 -1.162466 11 1 0 0.011931 -1.634511 -2.466626 12 1 0 0.011931 -1.634511 2.466626 13 6 0 -0.504760 0.484484 -0.698792 14 6 0 -0.504760 0.484484 0.698792 15 6 0 0.015367 1.773208 -1.171964 16 6 0 0.015367 1.773208 1.171964 17 8 0 0.130110 2.576147 0.000000 18 8 0 0.090149 2.178984 -2.217044 19 8 0 0.090149 2.178984 2.217044 20 1 0 -1.511429 0.260387 -0.984774 21 1 0 -1.511429 0.260387 0.984774 22 1 0 -1.863143 -2.719911 1.261842 23 1 0 -1.863143 -2.719911 -1.261842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516585 0.6898570 0.5445618 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.0536187584 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46075121. SCF Done: E(RHF) = -605.497453099 A.U. after 15 cycles Convg = 0.5157D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005648104 0.018254247 0.039979232 2 6 0.026245066 -0.018213212 0.042544657 3 6 0.026245066 -0.018213212 -0.042544657 4 6 0.005648104 0.018254247 -0.039979232 5 6 -0.009673394 0.010386079 0.018272796 6 1 0.000186692 -0.005223809 0.000181342 7 1 0.004620399 0.008486919 0.007700633 8 6 -0.009673394 0.010386079 -0.018272796 9 1 0.000186692 -0.005223809 -0.000181342 10 1 0.004620399 0.008486919 -0.007700633 11 1 0.011497629 -0.010259514 0.009841222 12 1 0.011497629 -0.010259514 -0.009841222 13 6 -0.071903525 -0.008116401 0.030873398 14 6 -0.071903525 -0.008116401 -0.030873398 15 6 -0.045660490 -0.025595110 -0.136774540 16 6 -0.045660490 -0.025595110 0.136774540 17 8 -0.005617411 0.026796908 0.000000000 18 8 0.065439576 0.018338609 0.142737176 19 8 0.065439576 0.018338609 -0.142737176 20 1 0.012709873 0.003542455 0.027417359 21 1 0.012709873 0.003542455 -0.027417359 22 1 0.003698776 -0.004998718 0.001525363 23 1 0.003698776 -0.004998718 -0.001525363 ------------------------------------------------------------------- Cartesian Forces: Max 0.142737176 RMS 0.041638292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.157305829 RMS 0.019968289 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= -4.38D-02 DEPred=-1.20D-01 R= 3.64D-01 Trust test= 3.64D-01 RLast= 5.64D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.23097 -0.00801 0.00017 0.00311 0.00926 Eigenvalues --- 0.00959 0.01319 0.01529 0.01755 0.01798 Eigenvalues --- 0.02060 0.02269 0.02864 0.03127 0.03477 Eigenvalues --- 0.03662 0.03683 0.04403 0.04578 0.04799 Eigenvalues --- 0.05011 0.05101 0.05667 0.05704 0.06509 Eigenvalues --- 0.06960 0.07445 0.08187 0.08500 0.09418 Eigenvalues --- 0.09927 0.10641 0.11314 0.12361 0.12576 Eigenvalues --- 0.12764 0.14123 0.14702 0.15243 0.16738 Eigenvalues --- 0.17012 0.20164 0.22480 0.28938 0.28979 Eigenvalues --- 0.29903 0.29999 0.30240 0.30528 0.32571 Eigenvalues --- 0.37341 0.38804 0.39524 0.40482 0.40808 Eigenvalues --- 0.40817 0.41488 0.53068 0.71861 0.74466 Eigenvalues --- 0.922461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.33612053D-01 EMin=-2.30965690D-01 Mixed 2 eigenvectors in step. Raw Step.Grad= 2.14D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.56D-02. Quartic linear search produced a step of -0.26276. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03799398 RMS(Int)= 0.01721157 Iteration 2 RMS(Cart)= 0.01995375 RMS(Int)= 0.00069881 Iteration 3 RMS(Cart)= 0.00016746 RMS(Int)= 0.00069237 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00069237 Iteration 1 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000259 ClnCor: largest displacement from symmetrization is 1.10D-05 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75765 -0.01224 0.02621 0.12393 0.14955 2.90720 R2 2.64901 -0.03751 -0.02450 -0.40926 -0.43489 2.21412 R3 2.02450 0.00063 -0.00028 0.00211 0.00183 2.02633 R4 2.85042 0.01055 -0.01929 0.00011 -0.01895 2.83147 R5 2.01052 0.00845 -0.02830 0.01888 -0.00941 2.00111 R6 4.15740 -0.04833 0.00000 0.00000 0.00000 4.15740 R7 2.75765 -0.01224 0.02621 0.12393 0.14955 2.90720 R8 2.85042 0.01055 -0.01929 0.00011 -0.01895 2.83147 R9 2.01052 0.00845 -0.02830 0.01888 -0.00941 2.00111 R10 4.15740 -0.04833 0.00000 0.00000 0.00000 4.15740 R11 2.02450 0.00063 -0.00028 0.00212 0.00183 2.02633 R12 2.04888 -0.00332 0.00996 -0.00382 0.00614 2.05501 R13 2.06661 -0.00420 0.00829 0.00254 0.01083 2.07743 R14 3.02786 -0.03180 0.03223 -0.00818 0.02465 3.05251 R15 2.04888 -0.00332 0.00996 -0.00382 0.00614 2.05501 R16 2.06661 -0.00420 0.00829 0.00254 0.01083 2.07743 R17 2.64105 0.02860 -0.02757 0.07433 0.04843 2.68949 R18 2.77425 0.01750 -0.00510 -0.00647 -0.01120 2.76305 R19 2.02244 0.00033 0.00231 0.01084 0.01315 2.03559 R20 2.77425 0.01750 -0.00510 -0.00646 -0.01120 2.76305 R21 2.02244 0.00033 0.00231 0.01084 0.01315 2.03559 R22 2.69336 0.00257 0.01295 0.00974 0.02176 2.71512 R23 2.12326 0.15731 0.07045 -0.02809 0.04235 2.16562 R24 2.69336 0.00257 0.01295 0.00974 0.02176 2.71512 R25 2.12326 0.15731 0.07045 -0.02809 0.04235 2.16562 A1 2.07608 0.00288 0.00055 0.03759 0.03700 2.11308 A2 2.08523 0.00077 -0.00328 -0.05179 -0.05450 2.03073 A3 2.12187 -0.00365 0.00273 0.01420 0.01750 2.13937 A4 1.97803 0.00042 0.00030 -0.04976 -0.04916 1.92888 A5 2.05027 0.00498 -0.00300 0.01490 0.01081 2.06108 A6 1.68539 -0.00242 -0.00037 -0.02405 -0.02226 1.66314 A7 1.93975 -0.00072 -0.00088 0.00381 0.00274 1.94249 A8 1.78850 0.00572 -0.00127 0.09233 0.09101 1.87951 A9 1.99117 -0.00864 0.00597 -0.03043 -0.02601 1.96515 A10 1.97803 0.00042 0.00030 -0.04976 -0.04916 1.92888 A11 2.05027 0.00498 -0.00300 0.01490 0.01081 2.06108 A12 1.68539 -0.00242 -0.00037 -0.02405 -0.02226 1.66314 A13 1.93975 -0.00072 -0.00088 0.00381 0.00274 1.94249 A14 1.78850 0.00572 -0.00127 0.09233 0.09101 1.87951 A15 1.99117 -0.00864 0.00597 -0.03043 -0.02601 1.96515 A16 2.07608 0.00288 0.00055 0.03759 0.03700 2.11308 A17 2.12187 -0.00365 0.00273 0.01420 0.01750 2.13937 A18 2.08523 0.00077 -0.00328 -0.05179 -0.05450 2.03073 A19 1.98074 -0.00424 0.00360 -0.00395 -0.00039 1.98035 A20 1.77470 0.01048 -0.00941 0.01230 0.00295 1.77764 A21 1.98433 -0.00232 -0.00257 -0.01911 -0.02174 1.96260 A22 1.87647 -0.00110 0.00012 0.00023 0.00029 1.87676 A23 1.92978 0.00308 0.00029 0.00885 0.00964 1.93943 A24 1.90753 -0.00563 0.00776 0.00313 0.01030 1.91783 A25 1.98433 -0.00232 -0.00257 -0.01911 -0.02174 1.96260 A26 1.98074 -0.00424 0.00360 -0.00395 -0.00039 1.98035 A27 1.77470 0.01048 -0.00941 0.01230 0.00295 1.77764 A28 1.92978 0.00308 0.00029 0.00885 0.00964 1.93943 A29 1.90753 -0.00563 0.00776 0.00313 0.01030 1.91783 A30 1.87647 -0.00110 0.00012 0.00023 0.00029 1.87676 A31 1.89868 -0.00418 0.00397 -0.02315 -0.01928 1.87940 A32 2.24709 0.00343 -0.02123 -0.01295 -0.03627 2.21082 A33 1.49998 0.00312 0.00811 0.07403 0.08264 1.58262 A34 1.89896 -0.00337 0.00955 -0.00535 0.00338 1.90235 A35 1.84130 0.01003 -0.01012 -0.00582 -0.01529 1.82601 A36 2.01633 -0.00578 0.00997 -0.01341 -0.00318 2.01314 A37 1.89868 -0.00418 0.00397 -0.02315 -0.01928 1.87940 A38 2.24709 0.00343 -0.02123 -0.01296 -0.03627 2.21082 A39 1.49998 0.00312 0.00811 0.07403 0.08264 1.58262 A40 1.89896 -0.00337 0.00955 -0.00535 0.00338 1.90235 A41 1.84130 0.01003 -0.01012 -0.00582 -0.01529 1.82601 A42 2.01633 -0.00578 0.00997 -0.01341 -0.00318 2.01314 A43 1.83178 -0.00137 -0.00975 -0.00231 -0.01104 1.82075 A44 2.26581 0.01425 -0.00897 0.02774 0.01822 2.28403 A45 2.16038 -0.00952 0.01677 -0.01961 -0.00331 2.15707 A46 1.83178 -0.00137 -0.00975 -0.00231 -0.01104 1.82075 A47 2.26581 0.01425 -0.00897 0.02774 0.01822 2.28403 A48 2.16038 -0.00952 0.01677 -0.01961 -0.00331 2.15707 A49 1.93081 0.01173 -0.00170 0.01698 0.01504 1.94585 D1 -0.73957 0.00022 -0.00326 -0.04984 -0.05374 -0.79331 D2 -3.04048 -0.00434 0.00084 -0.01732 -0.01724 -3.05771 D3 1.12172 0.00554 -0.00478 0.02926 0.02452 1.14624 D4 2.40056 0.00248 -0.00294 -0.04878 -0.05206 2.34850 D5 0.09965 -0.00208 0.00115 -0.01626 -0.01555 0.08410 D6 -2.02133 0.00780 -0.00447 0.03032 0.02621 -1.99513 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14010 0.00231 0.00032 0.00102 0.00173 -3.14135 D9 -3.14010 -0.00231 -0.00032 -0.00102 -0.00173 3.14135 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.92540 -0.00389 0.00310 0.01344 0.01586 2.94125 D12 -1.34812 -0.00096 -0.00068 0.01910 0.01773 -1.33039 D13 0.69976 -0.00240 0.00179 0.02142 0.02170 0.72146 D14 -1.00396 0.00309 -0.00182 -0.00950 -0.01190 -1.01586 D15 1.00571 0.00602 -0.00560 -0.00384 -0.01003 0.99568 D16 3.05359 0.00458 -0.00313 -0.00152 -0.00606 3.04754 D17 1.12975 -0.00410 0.00406 0.01145 0.01614 1.14589 D18 3.13942 -0.00117 0.00027 0.01712 0.01802 -3.12575 D19 -1.09588 -0.00261 0.00274 0.01944 0.02198 -1.07390 D20 -0.98384 0.00053 0.00191 0.02190 0.02385 -0.95999 D21 2.93972 0.00842 0.00572 0.08265 0.08743 3.02715 D22 0.84877 0.01208 -0.00589 0.04001 0.03414 0.88290 D23 1.03565 0.00158 0.00182 -0.01599 -0.01444 1.02120 D24 -1.32397 0.00948 0.00563 0.04476 0.04914 -1.27484 D25 2.86826 0.01314 -0.00598 0.00212 -0.00415 2.86410 D26 3.13404 -0.00005 0.00304 0.03257 0.03509 -3.11405 D27 0.77442 0.00784 0.00685 0.09332 0.09867 0.87310 D28 -1.31653 0.01151 -0.00476 0.05068 0.04538 -1.27115 D29 0.73957 -0.00022 0.00326 0.04984 0.05374 0.79331 D30 -2.40056 -0.00248 0.00294 0.04878 0.05206 -2.34850 D31 3.04048 0.00434 -0.00084 0.01732 0.01724 3.05771 D32 -0.09965 0.00208 -0.00115 0.01626 0.01555 -0.08410 D33 -1.12172 -0.00554 0.00478 -0.02926 -0.02452 -1.14624 D34 2.02133 -0.00780 0.00447 -0.03032 -0.02621 1.99513 D35 -0.69976 0.00240 -0.00179 -0.02142 -0.02170 -0.72146 D36 -2.92540 0.00389 -0.00310 -0.01344 -0.01586 -2.94125 D37 1.34812 0.00096 0.00068 -0.01910 -0.01773 1.33039 D38 -3.05359 -0.00458 0.00313 0.00152 0.00606 -3.04754 D39 1.00396 -0.00309 0.00182 0.00950 0.01190 1.01586 D40 -1.00571 -0.00602 0.00560 0.00384 0.01003 -0.99568 D41 1.09588 0.00261 -0.00274 -0.01944 -0.02198 1.07390 D42 -1.12975 0.00410 -0.00406 -0.01145 -0.01614 -1.14589 D43 -3.13942 0.00117 -0.00027 -0.01712 -0.01802 3.12575 D44 0.98384 -0.00053 -0.00191 -0.02190 -0.02385 0.95999 D45 -2.93972 -0.00842 -0.00572 -0.08265 -0.08743 -3.02715 D46 -0.84877 -0.01208 0.00589 -0.04000 -0.03414 -0.88290 D47 -1.03565 -0.00158 -0.00182 0.01599 0.01444 -1.02120 D48 1.32397 -0.00948 -0.00563 -0.04476 -0.04914 1.27484 D49 -2.86826 -0.01314 0.00598 -0.00212 0.00415 -2.86410 D50 -3.13404 0.00005 -0.00304 -0.03257 -0.03509 3.11405 D51 -0.77442 -0.00784 -0.00685 -0.09332 -0.09867 -0.87310 D52 1.31653 -0.01151 0.00476 -0.05068 -0.04538 1.27115 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.25177 -0.00511 0.00305 -0.01378 -0.01035 2.24142 D55 -1.96916 -0.00806 0.00826 -0.00629 0.00236 -1.96679 D56 -2.25177 0.00511 -0.00305 0.01378 0.01035 -2.24142 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06225 -0.00295 0.00522 0.00749 0.01272 2.07497 D59 1.96916 0.00806 -0.00826 0.00629 -0.00236 1.96679 D60 -2.06225 0.00295 -0.00522 -0.00749 -0.01272 -2.07497 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.52218 -0.00289 -0.01751 -0.04973 -0.06833 2.45385 D64 -1.58756 -0.00569 -0.00632 -0.07240 -0.07938 -1.66694 D65 -2.52218 0.00289 0.01751 0.04973 0.06833 -2.45385 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.17344 -0.00280 0.01119 -0.02267 -0.01104 2.16240 D68 1.58756 0.00569 0.00632 0.07240 0.07938 1.66694 D69 -2.17344 0.00280 -0.01119 0.02267 0.01104 -2.16240 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.50096 0.01374 0.00152 0.07138 0.07248 -2.42848 D72 0.87784 0.00015 0.00710 0.04842 0.05518 0.93302 D73 -0.14144 0.00557 -0.00442 0.00461 0.00034 -0.14109 D74 -3.04582 -0.00802 0.00116 -0.01835 -0.01696 -3.06278 D75 1.92479 0.01226 -0.00356 -0.01539 -0.01880 1.90599 D76 -0.97959 -0.00133 0.00201 -0.03836 -0.03610 -1.01569 D77 2.50096 -0.01374 -0.00152 -0.07138 -0.07248 2.42848 D78 -0.87784 -0.00015 -0.00710 -0.04842 -0.05518 -0.93302 D79 0.14144 -0.00557 0.00442 -0.00461 -0.00034 0.14109 D80 3.04582 0.00802 -0.00116 0.01836 0.01696 3.06278 D81 -1.92479 -0.01226 0.00356 0.01540 0.01880 -1.90599 D82 0.97959 0.00133 -0.00201 0.03836 0.03610 1.01569 D83 0.23669 -0.00712 0.00625 -0.00441 0.00179 0.23848 D84 -3.12379 0.00944 -0.00374 0.02478 0.02132 -3.10247 D85 -0.23669 0.00712 -0.00625 0.00441 -0.00179 -0.23848 D86 3.12379 -0.00944 0.00374 -0.02478 -0.02132 3.10247 Item Value Threshold Converged? Maximum Force 0.157306 0.000450 NO RMS Force 0.019327 0.000300 NO Maximum Displacement 0.217446 0.001800 NO RMS Displacement 0.049115 0.001200 NO Predicted change in Energy=-6.560272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234449 -0.880086 -0.585831 2 6 0 -1.406555 0.145068 -1.379807 3 6 0 -1.406555 0.145068 1.379807 4 6 0 -2.234449 -0.880086 0.585831 5 6 0 -1.582828 1.518612 -0.807658 6 1 0 -0.874815 2.245076 -1.199514 7 1 0 -2.579619 1.792725 -1.181554 8 6 0 -1.582828 1.518612 0.807658 9 1 0 -0.874815 2.245076 1.199514 10 1 0 -2.579619 1.792725 1.181554 11 1 0 -1.500962 0.152739 2.434503 12 1 0 -1.500962 0.152739 -2.434503 13 6 0 0.548177 -0.611590 0.711607 14 6 0 0.548177 -0.611590 -0.711607 15 6 0 1.861196 -0.178773 1.187549 16 6 0 1.861196 -0.178773 -1.187549 17 8 0 2.667728 -0.119045 0.000000 18 8 0 2.288799 -0.109667 2.248531 19 8 0 2.288799 -0.109667 -2.248531 20 1 0 0.266968 -1.615233 0.983544 21 1 0 0.266968 -1.615233 -0.983544 22 1 0 -2.801991 -1.583199 -1.163182 23 1 0 -2.801991 -1.583199 1.163182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538424 0.000000 3 C 2.366450 2.759615 0.000000 4 C 1.171663 2.366450 1.538424 0.000000 5 C 2.495510 1.498349 2.588957 2.849592 0.000000 6 H 3.462925 2.173772 3.368335 3.847428 1.087466 7 H 2.760062 2.032279 3.263652 3.222842 1.099331 8 C 2.849592 2.588957 1.498349 2.495510 1.615317 9 H 3.847428 3.368335 2.173772 3.462925 2.248949 10 H 3.222842 3.263652 2.032279 2.760062 2.241807 11 H 3.275233 3.815487 1.058941 2.241053 3.519080 12 H 2.241053 1.058941 3.815487 3.275233 2.125779 13 C 3.081955 2.961000 2.200000 2.798378 3.374479 14 C 2.798378 2.200000 2.961000 3.081955 3.014658 15 C 4.517856 4.168259 3.289382 4.198597 4.327039 16 C 4.198597 3.289382 4.168259 4.517856 3.858333 17 O 4.995370 4.309687 4.309687 4.995370 4.626171 18 O 5.393230 5.185110 3.804630 4.880358 5.194331 19 O 4.880358 3.804630 5.185110 5.393230 4.440372 20 H 3.043102 3.388919 2.460968 2.637368 4.056000 21 H 2.637368 2.460968 3.388919 3.043102 3.643304 22 H 1.072290 2.231832 3.376528 1.968634 3.351714 23 H 1.968634 3.376528 2.231832 1.072290 3.871925 6 7 8 9 10 6 H 0.000000 7 H 1.763888 0.000000 8 C 2.248949 2.241807 0.000000 9 H 2.399028 2.963185 1.087466 0.000000 10 H 2.963185 2.363109 1.099331 1.763888 0.000000 11 H 4.239813 4.114478 2.125779 2.509011 2.328720 12 H 2.509011 2.328720 3.519080 4.239813 4.114478 13 C 3.719923 4.375831 3.014658 3.228544 3.972995 14 C 3.228544 3.972995 3.374479 3.719923 4.375831 15 C 4.365647 5.405580 3.858333 3.655263 4.858773 16 C 3.655263 4.858773 4.327039 4.365647 5.405580 17 O 4.424649 5.708378 4.626171 4.424649 5.708378 18 O 5.238538 6.251886 4.440372 4.080895 5.334700 19 O 4.080895 5.334700 5.194331 5.238538 6.251886 20 H 4.579454 4.940130 3.643304 4.031414 4.444822 21 H 4.031414 4.444822 4.056000 4.579454 4.940130 22 H 4.286142 3.383289 3.871925 4.894081 4.116321 23 H 4.894081 4.116321 3.351714 4.286142 3.383289 11 12 13 14 15 11 H 0.000000 12 H 4.869007 0.000000 13 C 2.784159 3.831603 0.000000 14 C 3.831603 2.784159 1.423214 0.000000 15 C 3.601237 4.953107 1.462145 2.349072 0.000000 16 C 4.953107 3.601237 2.349072 1.462145 2.375098 17 O 4.835148 4.835148 2.289428 2.289428 1.436779 18 O 3.803385 6.030088 2.375674 3.470462 1.145994 19 O 6.030088 3.803385 3.470462 2.375674 3.463273 20 H 2.890777 4.234897 1.077185 1.989954 2.155597 21 H 4.234897 2.890777 1.989954 1.077185 3.052642 22 H 4.201130 2.514441 3.960112 3.517324 5.407741 23 H 2.514441 4.201130 3.517324 3.960112 4.870146 16 17 18 19 20 16 C 0.000000 17 O 1.436779 0.000000 18 O 3.463273 2.280256 0.000000 19 O 1.145994 2.280256 4.497062 0.000000 20 H 3.052642 2.994926 2.820412 4.098882 0.000000 21 H 2.155597 2.994926 4.098882 2.820412 1.967087 22 H 4.870146 5.780533 6.302954 5.409753 3.745393 23 H 5.407741 5.780533 5.409753 6.302954 3.074379 21 22 23 21 H 0.000000 22 H 3.074379 0.000000 23 H 3.745393 2.326364 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107958 -2.229828 0.585831 2 6 0 -0.002718 -1.512335 1.379807 3 6 0 -0.002718 -1.512335 -1.379807 4 6 0 -1.107958 -2.229828 -0.585831 5 6 0 1.345247 -1.829643 0.807658 6 1 0 2.141005 -1.200516 1.199514 7 1 0 1.514856 -2.849429 1.181554 8 6 0 1.345247 -1.829643 -0.807658 9 1 0 2.141005 -1.200516 -1.199514 10 1 0 1.514856 -2.849429 -1.181554 11 1 0 -0.004847 -1.607030 -2.434503 12 1 0 -0.004847 -1.607030 2.434503 13 6 0 -0.553268 0.510139 -0.711607 14 6 0 -0.553268 0.510139 0.711607 15 6 0 0.012953 1.771386 -1.187549 16 6 0 0.012953 1.771386 1.187549 17 8 0 0.155729 2.567423 0.000000 18 8 0 0.125889 2.189555 -2.248531 19 8 0 0.125889 2.189555 2.248531 20 1 0 -1.580603 0.334180 -0.983544 21 1 0 -1.580603 0.334180 0.983544 22 1 0 -1.865970 -2.721651 1.163182 23 1 0 -1.865970 -2.721651 -1.163182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2427060 0.6827780 0.5417735 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.3728766079 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46075121. SCF Done: E(RHF) = -605.466403117 A.U. after 15 cycles Convg = 0.5822D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014518578 0.022204125 -0.333034846 2 6 0.041533189 -0.038281927 0.053285665 3 6 0.041533189 -0.038281927 -0.053285665 4 6 0.014518578 0.022204125 0.333034846 5 6 -0.008465485 0.013162173 0.019932237 6 1 -0.001381759 -0.005594551 0.002320447 7 1 0.006655568 0.007716316 0.009374975 8 6 -0.008465485 0.013162173 -0.019932237 9 1 -0.001381759 -0.005594551 -0.002320447 10 1 0.006655568 0.007716316 -0.009374975 11 1 0.008068159 -0.012394397 0.012651870 12 1 0.008068159 -0.012394397 -0.012651870 13 6 -0.093002089 0.004758152 0.039123815 14 6 -0.093002089 0.004758152 -0.039123815 15 6 -0.018449816 -0.025232376 -0.092946181 16 6 -0.018449816 -0.025232376 0.092946181 17 8 -0.008363119 0.025023301 0.000000000 18 8 0.041491256 0.017715390 0.083471174 19 8 0.041491256 0.017715390 -0.083471174 20 1 0.011108216 0.005984807 0.026304901 21 1 0.011108216 0.005984807 -0.026304901 22 1 0.002105744 -0.002549361 -0.003559346 23 1 0.002105744 -0.002549361 0.003559346 ------------------------------------------------------------------- Cartesian Forces: Max 0.333034846 RMS 0.065705001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.282790139 RMS 0.028547346 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 3 5 4 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00875 0.00013 0.00310 0.00918 0.00954 Eigenvalues --- 0.01318 0.01513 0.01745 0.01790 0.02050 Eigenvalues --- 0.02253 0.02848 0.03111 0.03498 0.03547 Eigenvalues --- 0.03661 0.04162 0.04391 0.04768 0.04940 Eigenvalues --- 0.05002 0.05191 0.05677 0.06461 0.06932 Eigenvalues --- 0.07402 0.08193 0.08499 0.09402 0.09913 Eigenvalues --- 0.10642 0.11309 0.12279 0.12337 0.12648 Eigenvalues --- 0.14095 0.14482 0.15174 0.16463 0.17007 Eigenvalues --- 0.19921 0.22489 0.28551 0.28935 0.29835 Eigenvalues --- 0.29900 0.30132 0.30344 0.32572 0.37366 Eigenvalues --- 0.38724 0.39518 0.40321 0.40510 0.40803 Eigenvalues --- 0.40866 0.51158 0.65041 0.71861 0.83060 Eigenvalues --- 1.245931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09439917D-01 EMin=-8.74685830D-03 Quartic linear search produced a step of -0.64331. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.08999720 RMS(Int)= 0.01316466 Iteration 2 RMS(Cart)= 0.01783183 RMS(Int)= 0.00341406 Iteration 3 RMS(Cart)= 0.00014514 RMS(Int)= 0.00341294 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00341294 Iteration 1 RMS(Cart)= 0.00034507 RMS(Int)= 0.00002847 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00002873 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002874 ClnCor: largest displacement from symmetrization is 4.84D-05 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90720 -0.04981 -0.09621 -0.08302 -0.18164 2.72556 R2 2.21412 0.28279 0.27977 0.07660 0.35138 2.56550 R3 2.02633 0.00247 -0.00118 0.00201 0.00083 2.02716 R4 2.83147 0.02402 0.01219 0.05751 0.06914 2.90061 R5 2.00111 0.01179 0.00605 0.07652 0.08258 2.08368 R6 4.15740 -0.06509 0.00000 0.00000 0.00000 4.15739 R7 2.90720 -0.04981 -0.09621 -0.08302 -0.18164 2.72556 R8 2.83147 0.02402 0.01219 0.05752 0.06914 2.90061 R9 2.00111 0.01179 0.00605 0.07652 0.08258 2.08368 R10 4.15740 -0.06509 0.00000 0.00000 0.00000 4.15739 R11 2.02633 0.00247 -0.00118 0.00200 0.00083 2.02716 R12 2.05501 -0.00547 -0.00395 -0.03163 -0.03558 2.01943 R13 2.07743 -0.00730 -0.00697 -0.03255 -0.03952 2.03792 R14 3.05251 -0.00639 -0.01586 -0.17364 -0.19091 2.86160 R15 2.05501 -0.00547 -0.00395 -0.03164 -0.03558 2.01943 R16 2.07743 -0.00730 -0.00697 -0.03255 -0.03952 2.03792 R17 2.68949 0.05580 -0.03116 0.09459 0.07766 2.76715 R18 2.76305 0.01921 0.00720 0.01675 0.02616 2.78922 R19 2.03559 -0.00184 -0.00846 0.00114 -0.00732 2.02827 R20 2.76305 0.01921 0.00720 0.01675 0.02616 2.78922 R21 2.03559 -0.00184 -0.00846 0.00114 -0.00732 2.02827 R22 2.71512 -0.01168 -0.01400 -0.06817 -0.08862 2.62649 R23 2.16562 0.09383 -0.02725 0.14177 0.11453 2.28014 R24 2.71512 -0.01168 -0.01400 -0.06819 -0.08862 2.62649 R25 2.16562 0.09383 -0.02725 0.14179 0.11453 2.28014 A1 2.11308 -0.02661 -0.02380 -0.01494 -0.03871 2.07438 A2 2.03073 0.01063 0.03506 0.00901 0.04401 2.07475 A3 2.13937 0.01599 -0.01126 0.00593 -0.00539 2.13398 A4 1.92888 0.01041 0.03162 0.00363 0.03572 1.96460 A5 2.06108 -0.01341 -0.00696 0.01276 0.00349 2.06457 A6 1.66314 0.00668 0.01432 -0.01662 -0.00174 1.66140 A7 1.94249 0.01145 -0.00176 0.01932 0.01664 1.95913 A8 1.87951 -0.02071 -0.05855 0.04494 -0.01301 1.86650 A9 1.96515 0.00285 0.01673 -0.06719 -0.05085 1.91431 A10 1.92888 0.01041 0.03162 0.00363 0.03572 1.96460 A11 2.06108 -0.01341 -0.00696 0.01276 0.00349 2.06457 A12 1.66314 0.00668 0.01432 -0.01662 -0.00174 1.66140 A13 1.94249 0.01145 -0.00176 0.01932 0.01664 1.95913 A14 1.87951 -0.02071 -0.05855 0.04494 -0.01301 1.86650 A15 1.96515 0.00285 0.01673 -0.06719 -0.05085 1.91431 A16 2.11308 -0.02661 -0.02380 -0.01494 -0.03871 2.07438 A17 2.13937 0.01599 -0.01126 0.00593 -0.00539 2.13398 A18 2.03073 0.01063 0.03506 0.00901 0.04401 2.07475 A19 1.98035 -0.00898 0.00025 -0.03404 -0.03344 1.94691 A20 1.77764 0.00506 -0.00190 0.05084 0.04935 1.82699 A21 1.96260 0.01660 0.01398 0.00883 0.02234 1.98494 A22 1.87676 0.00189 -0.00019 -0.00217 -0.00217 1.87459 A23 1.93943 -0.01122 -0.00620 0.00278 -0.00263 1.93680 A24 1.91783 -0.00238 -0.00663 -0.02373 -0.03186 1.88597 A25 1.96260 0.01660 0.01398 0.00883 0.02234 1.98494 A26 1.98035 -0.00898 0.00025 -0.03404 -0.03344 1.94691 A27 1.77764 0.00506 -0.00190 0.05084 0.04935 1.82699 A28 1.93943 -0.01122 -0.00620 0.00278 -0.00263 1.93680 A29 1.91783 -0.00238 -0.00663 -0.02373 -0.03186 1.88597 A30 1.87676 0.00189 -0.00019 -0.00217 -0.00217 1.87459 A31 1.87940 0.01042 0.01240 -0.02248 -0.01216 1.86723 A32 2.21082 -0.00504 0.02333 -0.12520 -0.11529 2.09554 A33 1.58262 0.00292 -0.05316 0.11800 0.06659 1.64921 A34 1.90235 -0.01462 -0.00218 -0.03809 -0.04453 1.85782 A35 1.82601 0.01951 0.00984 0.08905 0.09736 1.92337 A36 2.01314 -0.00476 0.00205 0.03956 0.04496 2.05811 A37 1.87940 0.01042 0.01240 -0.02248 -0.01216 1.86723 A38 2.21082 -0.00504 0.02333 -0.12521 -0.11529 2.09554 A39 1.58262 0.00292 -0.05316 0.11800 0.06659 1.64921 A40 1.90235 -0.01462 -0.00218 -0.03809 -0.04453 1.85782 A41 1.82601 0.01951 0.00984 0.08906 0.09736 1.92337 A42 2.01314 -0.00476 0.00205 0.03956 0.04496 2.05811 A43 1.82075 0.01183 0.00710 0.03655 0.04761 1.86835 A44 2.28403 0.00611 -0.01172 0.03345 0.01759 2.30162 A45 2.15707 -0.01497 0.00213 -0.04664 -0.04983 2.10724 A46 1.82075 0.01183 0.00710 0.03655 0.04761 1.86835 A47 2.28403 0.00611 -0.01172 0.03343 0.01759 2.30162 A48 2.15707 -0.01497 0.00213 -0.04663 -0.04983 2.10724 A49 1.94585 0.00734 -0.00968 0.01255 0.00312 1.94897 D1 -0.79331 0.00970 0.03457 0.00199 0.03566 -0.75766 D2 -3.05771 -0.00507 0.01109 -0.04188 -0.03126 -3.08897 D3 1.14624 -0.00752 -0.01577 0.04483 0.02940 1.17564 D4 2.34850 0.01183 0.03349 0.01559 0.04852 2.39703 D5 0.08410 -0.00295 0.01000 -0.02828 -0.01839 0.06571 D6 -1.99513 -0.00540 -0.01686 0.05842 0.04227 -1.95286 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14135 0.00226 -0.00112 0.01446 0.01332 -3.12803 D9 3.14135 -0.00226 0.00112 -0.01446 -0.01332 3.12803 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.94125 0.00287 -0.01020 -0.00803 -0.01707 2.92419 D12 -1.33039 0.00410 -0.01141 0.00398 -0.00675 -1.33714 D13 0.72146 0.01174 -0.01396 0.00941 -0.00398 0.71749 D14 -1.01586 0.00358 0.00766 0.02994 0.03799 -0.97787 D15 0.99568 0.00481 0.00645 0.04195 0.04830 1.04399 D16 3.04754 0.01244 0.00390 0.04738 0.05108 3.09861 D17 1.14589 0.00039 -0.01038 -0.01103 -0.02356 1.12234 D18 -3.12575 0.00163 -0.01159 0.00098 -0.01324 -3.13899 D19 -1.07390 0.00926 -0.01414 0.00641 -0.01047 -1.08436 D20 -0.95999 -0.02280 -0.01534 -0.03156 -0.04700 -1.00700 D21 3.02715 -0.00646 -0.05625 0.19610 0.13275 -3.12328 D22 0.88290 -0.00019 -0.02196 0.09951 0.07737 0.96028 D23 1.02120 -0.01397 0.00929 -0.02333 -0.01242 1.00878 D24 -1.27484 0.00237 -0.03161 0.20434 0.16733 -1.10751 D25 2.86410 0.00864 0.00267 0.10775 0.11195 2.97605 D26 -3.11405 -0.01222 -0.02258 -0.01103 -0.03173 3.13741 D27 0.87310 0.00412 -0.06348 0.21664 0.14802 1.02112 D28 -1.27115 0.01038 -0.02919 0.12004 0.09265 -1.17850 D29 0.79331 -0.00970 -0.03457 -0.00199 -0.03566 0.75766 D30 -2.34850 -0.01183 -0.03349 -0.01559 -0.04852 -2.39703 D31 3.05771 0.00507 -0.01109 0.04188 0.03126 3.08897 D32 -0.08410 0.00295 -0.01000 0.02827 0.01839 -0.06571 D33 -1.14624 0.00752 0.01577 -0.04483 -0.02940 -1.17564 D34 1.99513 0.00540 0.01686 -0.05843 -0.04227 1.95286 D35 -0.72146 -0.01174 0.01396 -0.00941 0.00398 -0.71749 D36 -2.94125 -0.00287 0.01020 0.00803 0.01707 -2.92419 D37 1.33039 -0.00410 0.01141 -0.00398 0.00675 1.33714 D38 -3.04754 -0.01244 -0.00390 -0.04738 -0.05108 -3.09861 D39 1.01586 -0.00358 -0.00766 -0.02994 -0.03799 0.97787 D40 -0.99568 -0.00481 -0.00645 -0.04195 -0.04830 -1.04399 D41 1.07390 -0.00926 0.01414 -0.00641 0.01047 1.08436 D42 -1.14589 -0.00039 0.01038 0.01103 0.02356 -1.12234 D43 3.12575 -0.00163 0.01159 -0.00098 0.01324 3.13899 D44 0.95999 0.02280 0.01534 0.03156 0.04700 1.00700 D45 -3.02715 0.00646 0.05625 -0.19610 -0.13275 3.12328 D46 -0.88290 0.00019 0.02196 -0.09951 -0.07737 -0.96028 D47 -1.02120 0.01397 -0.00929 0.02333 0.01242 -1.00878 D48 1.27484 -0.00237 0.03161 -0.20434 -0.16733 1.10751 D49 -2.86410 -0.00864 -0.00267 -0.10774 -0.11195 -2.97605 D50 3.11405 0.01222 0.02258 0.01103 0.03173 -3.13741 D51 -0.87310 -0.00412 0.06348 -0.21663 -0.14802 -1.02112 D52 1.27115 -0.01038 0.02919 -0.12004 -0.09265 1.17850 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.24142 -0.00793 0.00666 -0.03666 -0.02942 2.21200 D55 -1.96679 -0.01413 -0.00152 -0.05282 -0.05344 -2.02023 D56 -2.24142 0.00793 -0.00666 0.03666 0.02942 -2.21200 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.07497 -0.00620 -0.00818 -0.01616 -0.02401 2.05096 D59 1.96679 0.01413 0.00152 0.05282 0.05344 2.02023 D60 -2.07497 0.00620 0.00818 0.01616 0.02401 -2.05096 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.45385 -0.01085 0.04396 -0.23161 -0.19331 2.26054 D64 -1.66694 -0.01298 0.05106 -0.15276 -0.10486 -1.77180 D65 -2.45385 0.01085 -0.04396 0.23161 0.19331 -2.26054 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.16240 -0.00213 0.00711 0.07884 0.08845 2.25084 D68 1.66694 0.01298 -0.05106 0.15276 0.10486 1.77180 D69 -2.16240 0.00213 -0.00711 -0.07885 -0.08845 -2.25084 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.42848 0.01130 -0.04663 0.24596 0.18813 -2.24035 D72 0.93302 -0.00193 -0.03550 0.13375 0.08830 1.02133 D73 -0.14109 0.00427 -0.00022 0.02111 0.02167 -0.11943 D74 -3.06278 -0.00897 0.01091 -0.09110 -0.07816 -3.14094 D75 1.90599 0.01573 0.01210 0.13251 0.14447 2.05046 D76 -1.01569 0.00249 0.02322 0.02030 0.04464 -0.97105 D77 2.42848 -0.01130 0.04663 -0.24595 -0.18813 2.24035 D78 -0.93302 0.00193 0.03550 -0.13374 -0.08830 -1.02133 D79 0.14109 -0.00427 0.00022 -0.02110 -0.02167 0.11943 D80 3.06278 0.00897 -0.01091 0.09111 0.07816 3.14094 D81 -1.90599 -0.01573 -0.01210 -0.13250 -0.14447 -2.05046 D82 1.01569 -0.00249 -0.02322 -0.02029 -0.04464 0.97105 D83 0.23848 -0.00478 -0.00115 -0.03070 -0.03357 0.20491 D84 -3.10247 0.01027 -0.01371 0.08283 0.06182 -3.04065 D85 -0.23848 0.00478 0.00115 0.03070 0.03357 -0.20491 D86 3.10247 -0.01027 0.01371 -0.08283 -0.06182 3.04065 Item Value Threshold Converged? Maximum Force 0.285310 0.000450 NO RMS Force 0.027759 0.000300 NO Maximum Displacement 0.395204 0.001800 NO RMS Displacement 0.101428 0.001200 NO Predicted change in Energy=-1.086389D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240105 -0.867991 -0.678801 2 6 0 -1.426219 0.098139 -1.374809 3 6 0 -1.426219 0.098139 1.374809 4 6 0 -2.240105 -0.867991 0.678801 5 6 0 -1.518719 1.500267 -0.757146 6 1 0 -0.760086 2.148488 -1.139597 7 1 0 -2.469519 1.883957 -1.091434 8 6 0 -1.518719 1.500267 0.757146 9 1 0 -0.760086 2.148488 1.139597 10 1 0 -2.469519 1.883957 1.091434 11 1 0 -1.471822 0.123269 2.476216 12 1 0 -1.471822 0.123269 -2.476216 13 6 0 0.494844 -0.760059 0.732155 14 6 0 0.494844 -0.760059 -0.732155 15 6 0 1.762724 -0.130435 1.150005 16 6 0 1.762724 -0.130435 -1.150005 17 8 0 2.517703 0.067716 0.000000 18 8 0 2.227004 0.099466 2.239717 19 8 0 2.227004 0.099466 -2.239717 20 1 0 0.275881 -1.743263 1.102781 21 1 0 0.275881 -1.743263 -1.102781 22 1 0 -2.815039 -1.569559 -1.251510 23 1 0 -2.815039 -1.569559 1.251510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442305 0.000000 3 C 2.411044 2.749617 0.000000 4 C 1.357603 2.411044 1.442305 0.000000 5 C 2.476929 1.534935 2.553380 2.861990 0.000000 6 H 3.391450 2.168638 3.312084 3.820494 1.068637 7 H 2.792152 2.087564 3.218692 3.280180 1.078419 8 C 2.861990 2.553380 1.534935 2.476929 1.514292 9 H 3.820494 3.312084 2.168638 3.391450 2.143210 10 H 3.280180 3.218692 2.087564 2.792152 2.113880 11 H 3.395142 3.851377 1.102638 2.191702 3.514677 12 H 2.191702 1.102638 3.851377 3.395142 2.203072 13 C 3.079349 2.977630 2.199997 2.737597 3.373651 14 C 2.737597 2.199997 2.977630 3.079349 3.027231 15 C 4.462193 4.073854 3.205018 4.097397 4.130894 16 C 4.097397 3.205018 4.073854 4.462193 3.685294 17 O 4.896229 4.176786 4.176786 4.896229 4.349503 18 O 5.422987 5.139147 3.754211 4.829854 4.997386 19 O 4.829854 3.754211 5.139147 5.422987 4.265055 20 H 3.204734 3.525103 2.522281 2.697414 4.147336 21 H 2.697414 2.522281 3.525103 3.204734 3.722974 22 H 1.072726 2.173762 3.406991 2.132803 3.368779 23 H 2.132803 3.406991 2.173762 1.072726 3.890883 6 7 8 9 10 6 H 0.000000 7 H 1.730450 0.000000 8 C 2.143210 2.113880 0.000000 9 H 2.279194 2.823055 1.068637 0.000000 10 H 2.823055 2.182869 1.078419 1.730450 0.000000 11 H 4.205019 4.101653 2.203072 2.528761 2.452151 12 H 2.528761 2.452151 3.514677 4.205019 4.101653 13 C 3.679396 4.370783 3.027231 3.193823 3.988402 14 C 3.193823 3.988402 3.373651 3.679396 4.370783 15 C 4.098822 5.195547 3.685294 3.399731 4.687546 16 C 3.399731 4.687546 4.130894 4.098822 5.195547 17 O 4.046257 5.418703 4.349503 4.046257 5.418703 18 O 4.953883 6.028126 4.265055 3.785692 5.153667 19 O 3.785692 5.153667 4.997386 4.953883 6.028126 20 H 4.609470 5.050597 3.722974 4.027445 4.549074 21 H 4.027445 4.549074 4.147336 4.609470 5.050597 22 H 4.249615 3.474447 3.890883 4.874844 4.187547 23 H 4.874844 4.187547 3.368779 4.249615 3.474447 11 12 13 14 15 11 H 0.000000 12 H 4.952432 0.000000 13 C 2.773047 3.865448 0.000000 14 C 3.865448 2.773047 1.464310 0.000000 15 C 3.505066 4.865813 1.475990 2.355096 0.000000 16 C 4.865813 3.505066 2.355096 1.475990 2.300010 17 O 4.695854 4.695854 2.305043 2.305043 1.389881 18 O 3.706455 5.993488 2.451919 3.545587 1.206600 19 O 5.993488 3.706455 3.545587 2.451919 3.429085 20 H 2.902538 4.398594 1.073312 2.093233 2.194117 21 H 4.398594 2.902538 2.093233 1.073312 3.144354 22 H 4.308810 2.483909 3.942783 3.446787 5.366029 23 H 2.483909 4.308810 3.446787 3.942783 4.799718 16 17 18 19 20 16 C 0.000000 17 O 1.389881 0.000000 18 O 3.429085 2.258727 0.000000 19 O 1.206600 2.258727 4.479435 0.000000 20 H 3.144354 3.085699 2.914645 4.286587 0.000000 21 H 2.194117 3.085699 4.286587 2.914645 2.205562 22 H 4.799718 5.717087 6.355824 5.402258 3.889299 23 H 5.366029 5.717087 5.402258 6.355824 3.099367 21 22 23 21 H 0.000000 22 H 3.099367 0.000000 23 H 3.889299 2.503020 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010898 -2.254563 0.678801 2 6 0 -0.002394 -1.493814 1.374809 3 6 0 -0.002394 -1.493814 -1.374809 4 6 0 -1.010898 -2.254563 -0.678801 5 6 0 1.392729 -1.661587 0.757146 6 1 0 2.080812 -0.938914 1.139597 7 1 0 1.724730 -2.631647 1.091434 8 6 0 1.392729 -1.661587 -0.757146 9 1 0 2.080812 -0.938914 -1.139597 10 1 0 1.724730 -2.631647 -1.091434 11 1 0 0.020246 -1.540702 -2.476216 12 1 0 0.020246 -1.540702 2.476216 13 6 0 -0.756035 0.470623 -0.732155 14 6 0 -0.756035 0.470623 0.732155 15 6 0 -0.059134 1.702807 -1.150005 16 6 0 -0.059134 1.702807 1.150005 17 8 0 0.179334 2.446037 0.000000 18 8 0 0.195404 2.154050 -2.239717 19 8 0 0.195404 2.154050 2.239717 20 1 0 -1.749592 0.304854 -1.102781 21 1 0 -1.749592 0.304854 1.102781 22 1 0 -1.742371 -2.790934 1.251510 23 1 0 -1.742371 -2.790934 -1.251510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2271538 0.7121924 0.5651328 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.4710763957 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46075121. SCF Done: E(RHF) = -605.556714004 A.U. after 16 cycles Convg = 0.8104D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003866377 0.004780108 0.006351459 2 6 0.033020545 -0.009828405 0.006528729 3 6 0.033020545 -0.009828405 -0.006528729 4 6 -0.003866377 0.004780108 -0.006351459 5 6 0.003374186 -0.008439317 -0.016210188 6 1 0.007705010 0.003366372 -0.005439970 7 1 -0.002742752 0.003379918 -0.004870054 8 6 0.003374186 -0.008439317 0.016210188 9 1 0.007705010 0.003366372 0.005439970 10 1 -0.002742752 0.003379918 0.004870054 11 1 0.008150306 -0.007994663 -0.019488900 12 1 0.008150306 -0.007994663 0.019488900 13 6 -0.059532782 0.008031178 -0.005068664 14 6 -0.059532782 0.008031178 0.005068664 15 6 0.022026195 -0.003554380 0.035314050 16 6 0.022026195 -0.003554380 -0.035314050 17 8 -0.004782845 0.020288732 0.000000000 18 8 -0.014600809 -0.002388094 -0.024216688 19 8 -0.014600809 -0.002388094 0.024216688 20 1 0.005870007 0.007122806 0.016592770 21 1 0.005870007 0.007122806 -0.016592770 22 1 0.002987895 -0.004619889 0.002661469 23 1 0.002987895 -0.004619889 -0.002661469 ------------------------------------------------------------------- Cartesian Forces: Max 0.059532782 RMS 0.016246184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055099532 RMS 0.008383226 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 4 6 DE= -5.93D-02 DEPred=-1.09D-01 R= 5.45D-01 SS= 1.41D+00 RLast= 1.09D+00 DXNew= 8.4853D-01 3.2775D+00 Trust test= 5.45D-01 RLast= 1.09D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01489 -0.00004 0.00311 0.00888 0.00949 Eigenvalues --- 0.01318 0.01523 0.01715 0.01793 0.02045 Eigenvalues --- 0.02258 0.02840 0.03103 0.03503 0.03523 Eigenvalues --- 0.03658 0.04121 0.04368 0.04773 0.04889 Eigenvalues --- 0.04998 0.05032 0.05632 0.06328 0.06879 Eigenvalues --- 0.07446 0.08448 0.08489 0.09399 0.10288 Eigenvalues --- 0.11302 0.11879 0.12326 0.12439 0.13175 Eigenvalues --- 0.13935 0.14382 0.15117 0.16911 0.19318 Eigenvalues --- 0.20024 0.26528 0.28664 0.28936 0.29862 Eigenvalues --- 0.29900 0.30190 0.30679 0.32530 0.35988 Eigenvalues --- 0.38680 0.39132 0.39517 0.40503 0.40806 Eigenvalues --- 0.40849 0.47901 0.60661 0.71861 0.81918 Eigenvalues --- 1.184871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.04417308D-02 EMin=-1.48946316D-02 Quartic linear search produced a step of 0.05806. Iteration 1 RMS(Cart)= 0.14946390 RMS(Int)= 0.02140682 Iteration 2 RMS(Cart)= 0.04616337 RMS(Int)= 0.00781496 Iteration 3 RMS(Cart)= 0.00140482 RMS(Int)= 0.00774836 Iteration 4 RMS(Cart)= 0.00001908 RMS(Int)= 0.00774835 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00774835 Iteration 1 RMS(Cart)= 0.00052859 RMS(Int)= 0.00004316 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00004355 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004356 ClnCor: largest displacement from symmetrization is 7.99D-05 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72556 0.00111 -0.00186 -0.04931 -0.05702 2.66854 R2 2.56550 -0.00751 -0.00485 0.04620 0.02909 2.59458 R3 2.02716 0.00000 0.00015 -0.00119 -0.00104 2.02612 R4 2.90061 -0.00612 0.00291 -0.02735 -0.02364 2.87697 R5 2.08368 -0.01999 0.00425 -0.03473 -0.03048 2.05320 R6 4.15739 -0.05510 0.00000 0.00000 0.00000 4.15739 R7 2.72556 0.00111 -0.00186 -0.04932 -0.05702 2.66854 R8 2.90061 -0.00612 0.00291 -0.02734 -0.02364 2.87697 R9 2.08368 -0.01999 0.00425 -0.03473 -0.03048 2.05320 R10 4.15739 -0.05510 0.00000 0.00000 0.00000 4.15739 R11 2.02716 0.00000 0.00015 -0.00119 -0.00104 2.02612 R12 2.01943 0.00946 -0.00171 0.02730 0.02559 2.04502 R13 2.03792 0.00513 -0.00167 0.01356 0.01189 2.04981 R14 2.86160 0.01641 -0.00965 0.08942 0.08185 2.94345 R15 2.01943 0.00946 -0.00171 0.02729 0.02559 2.04502 R16 2.03792 0.00513 -0.00167 0.01356 0.01189 2.04981 R17 2.76715 -0.00219 0.00732 -0.02473 0.01081 2.77796 R18 2.78922 0.00716 0.00087 0.01458 0.02036 2.80958 R19 2.02827 -0.00199 0.00034 -0.00035 -0.00001 2.02825 R20 2.78922 0.00716 0.00087 0.01459 0.02036 2.80958 R21 2.02827 -0.00199 0.00034 -0.00035 -0.00001 2.02825 R22 2.62649 0.00627 -0.00388 0.00351 -0.01523 2.61127 R23 2.28014 -0.02794 0.00911 -0.08163 -0.07253 2.20762 R24 2.62649 0.00627 -0.00388 0.00349 -0.01523 2.61127 R25 2.28014 -0.02794 0.00911 -0.08160 -0.07253 2.20762 A1 2.07438 -0.00076 -0.00010 -0.00858 -0.00723 2.06715 A2 2.07475 0.00351 -0.00061 0.02355 0.02157 2.09631 A3 2.13398 -0.00281 0.00070 -0.01558 -0.01620 2.11778 A4 1.96460 0.00615 -0.00078 0.05803 0.05758 2.02217 A5 2.06457 -0.00047 0.00083 0.00407 -0.00256 2.06202 A6 1.66140 0.00064 -0.00139 0.00425 0.00973 1.67113 A7 1.95913 -0.00011 0.00113 0.01955 0.02027 1.97940 A8 1.86650 -0.00515 0.00453 -0.03761 -0.03523 1.83127 A9 1.91431 -0.00228 -0.00446 -0.06745 -0.07503 1.83928 A10 1.96460 0.00615 -0.00078 0.05803 0.05758 2.02217 A11 2.06457 -0.00047 0.00083 0.00407 -0.00256 2.06202 A12 1.66140 0.00064 -0.00139 0.00425 0.00973 1.67113 A13 1.95913 -0.00011 0.00113 0.01955 0.02027 1.97940 A14 1.86650 -0.00515 0.00453 -0.03761 -0.03523 1.83127 A15 1.91431 -0.00228 -0.00446 -0.06745 -0.07503 1.83928 A16 2.07438 -0.00076 -0.00010 -0.00858 -0.00723 2.06715 A17 2.13398 -0.00281 0.00070 -0.01559 -0.01620 2.11778 A18 2.07475 0.00351 -0.00061 0.02355 0.02157 2.09631 A19 1.94691 -0.00151 -0.00196 -0.00963 -0.01074 1.93617 A20 1.82699 0.00133 0.00304 0.00375 0.00768 1.83467 A21 1.98494 -0.00405 0.00004 -0.02067 -0.02317 1.96177 A22 1.87459 -0.00136 -0.00011 -0.00625 -0.00686 1.86773 A23 1.93680 0.00304 0.00041 0.01726 0.01997 1.95677 A24 1.88597 0.00272 -0.00125 0.01633 0.01381 1.89978 A25 1.98494 -0.00405 0.00004 -0.02067 -0.02317 1.96177 A26 1.94691 -0.00151 -0.00196 -0.00963 -0.01074 1.93617 A27 1.82699 0.00133 0.00304 0.00375 0.00768 1.83467 A28 1.93680 0.00304 0.00041 0.01726 0.01997 1.95677 A29 1.88597 0.00272 -0.00125 0.01633 0.01381 1.89978 A30 1.87459 -0.00136 -0.00011 -0.00625 -0.00686 1.86773 A31 1.86723 0.00306 -0.00183 -0.00222 -0.00887 1.85836 A32 2.09554 -0.00784 -0.00880 -0.26347 -0.29021 1.80533 A33 1.64921 0.00174 0.00866 0.10681 0.12201 1.77121 A34 1.85782 0.00186 -0.00239 0.00207 -0.01122 1.84660 A35 1.92337 0.00396 0.00476 0.06268 0.05757 1.98094 A36 2.05811 -0.00189 0.00243 0.10620 0.11120 2.16930 A37 1.86723 0.00306 -0.00183 -0.00221 -0.00887 1.85836 A38 2.09554 -0.00784 -0.00880 -0.26348 -0.29021 1.80533 A39 1.64921 0.00174 0.00866 0.10681 0.12201 1.77121 A40 1.85782 0.00186 -0.00239 0.00207 -0.01122 1.84660 A41 1.92337 0.00396 0.00476 0.06268 0.05757 1.98094 A42 2.05811 -0.00189 0.00243 0.10620 0.11120 2.16930 A43 1.86835 -0.00163 0.00212 0.00621 0.02042 1.88877 A44 2.30162 -0.00153 0.00208 -0.01239 -0.01916 2.28246 A45 2.10724 0.00391 -0.00309 0.01671 0.00467 2.11191 A46 1.86835 -0.00163 0.00212 0.00621 0.02042 1.88877 A47 2.30162 -0.00153 0.00208 -0.01242 -0.01916 2.28246 A48 2.10724 0.00391 -0.00309 0.01674 0.00467 2.11191 A49 1.94897 0.00098 0.00105 -0.00758 -0.00884 1.94013 D1 -0.75766 0.00006 -0.00105 0.02777 0.02613 -0.73153 D2 -3.08897 -0.00626 -0.00282 -0.07341 -0.07679 3.11742 D3 1.17564 -0.00380 0.00313 0.00275 0.00677 1.18241 D4 2.39703 0.00482 -0.00021 0.07952 0.07907 2.47610 D5 0.06571 -0.00150 -0.00197 -0.02166 -0.02385 0.04186 D6 -1.95286 0.00097 0.00398 0.05450 0.05971 -1.89315 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12803 0.00488 0.00087 0.05329 0.05333 -3.07471 D9 3.12803 -0.00488 -0.00087 -0.05328 -0.05333 3.07471 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.92419 -0.00167 -0.00007 -0.03082 -0.02935 2.89483 D12 -1.33714 -0.00325 0.00064 -0.04071 -0.03829 -1.37543 D13 0.71749 -0.00124 0.00103 -0.02942 -0.02904 0.68845 D14 -0.97787 0.00385 0.00151 0.05524 0.05676 -0.92111 D15 1.04399 0.00228 0.00222 0.04535 0.04782 1.09181 D16 3.09861 0.00428 0.00261 0.05664 0.05708 -3.12749 D17 1.12234 -0.00238 -0.00043 -0.04083 -0.04520 1.07714 D18 -3.13899 -0.00395 0.00028 -0.05072 -0.05414 3.09006 D19 -1.08436 -0.00195 0.00067 -0.03943 -0.04488 -1.12925 D20 -1.00700 0.00037 -0.00134 -0.00822 -0.00650 -1.01350 D21 -3.12328 0.00076 0.01278 0.17758 0.16789 -2.95540 D22 0.96028 0.00588 0.00647 0.09707 0.10269 1.06297 D23 1.00878 0.00595 -0.00156 0.04646 0.04980 1.05858 D24 -1.10751 0.00635 0.01257 0.23227 0.22419 -0.88332 D25 2.97605 0.01146 0.00626 0.15176 0.15899 3.13504 D26 3.13741 0.00134 0.00020 0.00786 0.01534 -3.13044 D27 1.02112 0.00174 0.01432 0.19366 0.18973 1.21085 D28 -1.17850 0.00685 0.00801 0.11315 0.12453 -1.05397 D29 0.75766 -0.00006 0.00105 -0.02778 -0.02613 0.73153 D30 -2.39703 -0.00482 0.00021 -0.07953 -0.07907 -2.47610 D31 3.08897 0.00626 0.00282 0.07340 0.07679 -3.11742 D32 -0.06571 0.00150 0.00197 0.02165 0.02385 -0.04186 D33 -1.17564 0.00380 -0.00313 -0.00276 -0.00677 -1.18241 D34 1.95286 -0.00097 -0.00398 -0.05451 -0.05971 1.89315 D35 -0.71749 0.00124 -0.00103 0.02943 0.02904 -0.68845 D36 -2.92419 0.00167 0.00007 0.03082 0.02935 -2.89483 D37 1.33714 0.00325 -0.00064 0.04071 0.03829 1.37543 D38 -3.09861 -0.00428 -0.00261 -0.05663 -0.05708 3.12749 D39 0.97787 -0.00385 -0.00151 -0.05524 -0.05676 0.92111 D40 -1.04399 -0.00228 -0.00222 -0.04535 -0.04782 -1.09181 D41 1.08436 0.00195 -0.00067 0.03943 0.04488 1.12925 D42 -1.12234 0.00238 0.00043 0.04083 0.04520 -1.07714 D43 3.13899 0.00395 -0.00028 0.05072 0.05414 -3.09006 D44 1.00700 -0.00037 0.00134 0.00822 0.00650 1.01350 D45 3.12328 -0.00076 -0.01278 -0.17758 -0.16789 2.95540 D46 -0.96028 -0.00588 -0.00647 -0.09707 -0.10269 -1.06297 D47 -1.00878 -0.00595 0.00156 -0.04646 -0.04980 -1.05858 D48 1.10751 -0.00635 -0.01257 -0.23227 -0.22419 0.88332 D49 -2.97605 -0.01146 -0.00626 -0.15175 -0.15899 -3.13504 D50 -3.13741 -0.00134 -0.00020 -0.00786 -0.01534 3.13044 D51 -1.02112 -0.00174 -0.01432 -0.19366 -0.18973 -1.21085 D52 1.17850 -0.00685 -0.00801 -0.11315 -0.12453 1.05397 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.21200 -0.00278 -0.00231 -0.01534 -0.01676 2.19524 D55 -2.02023 -0.00107 -0.00296 -0.00330 -0.00485 -2.02508 D56 -2.21200 0.00278 0.00231 0.01534 0.01676 -2.19524 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.05096 0.00171 -0.00066 0.01204 0.01191 2.06287 D59 2.02023 0.00107 0.00296 0.00330 0.00485 2.02508 D60 -2.05096 -0.00171 0.00066 -0.01204 -0.01191 -2.06287 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.26054 -0.00646 -0.01519 -0.32234 -0.34754 1.91300 D64 -1.77180 -0.00484 -0.01070 -0.14434 -0.16189 -1.93369 D65 -2.26054 0.00646 0.01519 0.32234 0.34754 -1.91300 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.25084 0.00162 0.00449 0.17800 0.18565 2.43650 D68 1.77180 0.00484 0.01070 0.14434 0.16189 1.93369 D69 -2.25084 -0.00162 -0.00449 -0.17800 -0.18565 -2.43650 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.24035 0.00347 0.01513 0.20820 0.19731 -2.04305 D72 1.02133 -0.00433 0.00833 0.10132 0.08760 1.10892 D73 -0.11943 0.00370 0.00128 0.02221 0.02692 -0.09251 D74 -3.14094 -0.00409 -0.00552 -0.08466 -0.08279 3.05946 D75 2.05046 0.00922 0.00730 0.18439 0.19568 2.24614 D76 -0.97105 0.00142 0.00050 0.07751 0.08597 -0.88507 D77 2.24035 -0.00347 -0.01513 -0.20818 -0.19731 2.04305 D78 -1.02133 0.00433 -0.00833 -0.10130 -0.08760 -1.10892 D79 0.11943 -0.00370 -0.00128 -0.02220 -0.02692 0.09251 D80 3.14094 0.00409 0.00552 0.08468 0.08279 -3.05946 D81 -2.05046 -0.00922 -0.00730 -0.18439 -0.19568 -2.24614 D82 0.97105 -0.00142 -0.00050 -0.07750 -0.08597 0.88507 D83 0.20491 -0.00637 -0.00185 -0.03975 -0.04700 0.15791 D84 -3.04065 -0.00002 0.00483 0.05047 0.04780 -2.99285 D85 -0.20491 0.00637 0.00185 0.03975 0.04700 -0.15791 D86 3.04065 0.00002 -0.00483 -0.05048 -0.04780 2.99285 Item Value Threshold Converged? Maximum Force 0.027944 0.000450 NO RMS Force 0.005656 0.000300 NO Maximum Displacement 0.746487 0.001800 NO RMS Displacement 0.189869 0.001200 NO Predicted change in Energy=-4.362185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269237 -0.848056 -0.686497 2 6 0 -1.403295 0.041903 -1.358982 3 6 0 -1.403295 0.041903 1.358982 4 6 0 -2.269237 -0.848056 0.686497 5 6 0 -1.313390 1.446569 -0.778802 6 1 0 -0.464242 1.979564 -1.186203 7 1 0 -2.205159 1.955033 -1.129253 8 6 0 -1.313390 1.446569 0.778802 9 1 0 -0.464242 1.979564 1.186203 10 1 0 -2.205159 1.955033 1.129253 11 1 0 -1.390492 0.021855 2.445229 12 1 0 -1.390492 0.021855 -2.445229 13 6 0 0.459114 -0.949099 0.735016 14 6 0 0.459114 -0.949099 -0.735016 15 6 0 1.515943 0.015085 1.139896 16 6 0 1.515943 0.015085 -1.139896 17 8 0 2.167682 0.445561 0.000000 18 8 0 1.831980 0.401662 2.196029 19 8 0 1.831980 0.401662 -2.196029 20 1 0 0.335312 -1.925573 1.162987 21 1 0 0.335312 -1.925573 -1.162987 22 1 0 -2.862554 -1.545594 -1.244153 23 1 0 -2.862554 -1.545594 1.244153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412133 0.000000 3 C 2.392879 2.717964 0.000000 4 C 1.372995 2.392879 1.412133 0.000000 5 C 2.487462 1.522425 2.559549 2.885490 0.000000 6 H 3.391629 2.160140 3.333814 3.841933 1.082179 7 H 2.838564 2.087062 3.239501 3.340413 1.084713 8 C 2.885490 2.559549 1.522425 2.487462 1.557605 9 H 3.841933 3.333814 2.160140 3.391629 2.205988 10 H 3.340413 3.239501 2.087062 2.838564 2.166671 11 H 3.366994 3.804286 1.086508 2.149901 3.525640 12 H 2.149901 1.086508 3.804286 3.366994 2.193795 13 C 3.078117 2.972454 2.199996 2.730652 3.342551 14 C 2.730652 2.199996 2.972454 3.078117 2.980422 15 C 4.290490 3.842793 2.927570 3.908729 3.706167 16 C 3.908729 2.927570 3.842793 4.290490 3.191342 17 O 4.672362 3.842089 3.842089 4.672362 3.704917 18 O 5.166307 4.820221 3.361112 4.545378 4.453628 19 O 4.545378 3.361112 4.820221 5.166307 3.604680 20 H 3.371247 3.640610 2.632894 2.858629 4.226122 21 H 2.858629 2.632894 3.640610 3.371247 3.773216 22 H 1.072178 2.159345 3.380222 2.136819 3.401397 23 H 2.136819 3.380222 2.159345 1.072178 3.930051 6 7 8 9 10 6 H 0.000000 7 H 1.742021 0.000000 8 C 2.205988 2.166671 0.000000 9 H 2.372406 2.897021 1.082179 0.000000 10 H 2.897021 2.258506 1.084713 1.742021 0.000000 11 H 4.228223 4.144609 2.193795 2.505137 2.476420 12 H 2.505137 2.476420 3.525640 4.228223 4.144609 13 C 3.622256 4.359797 2.980422 3.103744 3.960777 14 C 3.103744 3.960777 3.342551 3.622256 4.359797 15 C 3.631948 4.770643 3.191342 2.789705 4.196440 16 C 2.789705 4.196440 3.706167 3.631948 4.770643 17 O 3.269138 4.761875 3.704917 3.269138 4.761875 18 O 4.381998 5.456093 3.604680 2.963470 4.455273 19 O 2.963470 4.455273 4.453628 4.381998 5.456093 20 H 4.626886 5.173728 3.773216 3.986216 4.638344 21 H 3.986216 4.638344 4.226122 4.626886 5.173728 22 H 4.264036 3.563672 3.930051 4.907675 4.280142 23 H 4.907675 4.280142 3.401397 4.264036 3.563672 11 12 13 14 15 11 H 0.000000 12 H 4.890459 0.000000 13 C 2.699745 3.804965 0.000000 14 C 3.804965 2.699745 1.470033 0.000000 15 C 3.186111 4.615250 1.486764 2.358354 0.000000 16 C 4.615250 3.186111 2.358354 1.486764 2.279791 17 O 4.338119 4.338119 2.324765 2.324765 1.381823 18 O 3.254332 5.663026 2.417411 3.507185 1.168221 19 O 5.663026 3.254332 3.507185 2.417411 3.373087 20 H 2.900866 4.448606 1.073306 2.138047 2.271690 21 H 4.448606 2.900866 2.138047 1.073306 3.234704 22 H 4.270294 2.463016 3.912339 3.412990 5.224045 23 H 2.463016 4.270294 3.412990 3.912339 4.649497 16 17 18 19 20 16 C 0.000000 17 O 1.381823 0.000000 18 O 3.373087 2.221974 0.000000 19 O 1.168221 2.221974 4.392058 0.000000 20 H 3.234704 3.214404 2.953509 4.351899 0.000000 21 H 2.271690 3.214404 4.351899 2.953509 2.325973 22 H 4.649497 5.551206 6.137207 5.170737 4.020579 23 H 5.224045 5.551206 5.170737 6.137207 3.221385 21 22 23 21 H 0.000000 22 H 3.221385 0.000000 23 H 4.020579 2.488307 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786272 -2.294268 0.686497 2 6 0 0.048210 -1.374746 1.358982 3 6 0 0.048210 -1.374746 -1.358982 4 6 0 -0.786272 -2.294268 -0.686497 5 6 0 1.444586 -1.197810 0.778802 6 1 0 1.923835 -0.317210 1.186203 7 1 0 2.007431 -2.056292 1.129253 8 6 0 1.444586 -1.197810 -0.778802 9 1 0 1.923835 -0.317210 -1.186203 10 1 0 2.007431 -2.056292 -1.129253 11 1 0 0.027406 -1.363212 -2.445229 12 1 0 0.027406 -1.363212 2.445229 13 6 0 -1.056503 0.422546 -0.735016 14 6 0 -1.056503 0.422546 0.735016 15 6 0 -0.159789 1.537196 -1.139896 16 6 0 -0.159789 1.537196 1.139896 17 8 0 0.229396 2.214402 0.000000 18 8 0 0.206423 1.876623 -2.196029 19 8 0 0.206423 1.876623 2.196029 20 1 0 -2.023407 0.238362 -1.162987 21 1 0 -2.023407 0.238362 1.162987 22 1 0 -1.445631 -2.929746 1.244153 23 1 0 -1.445631 -2.929746 -1.244153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191486 0.8287446 0.6486563 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.1517204044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46075121. SCF Done: E(RHF) = -605.581638974 A.U. after 17 cycles Convg = 0.3455D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009518643 0.000921004 0.018955665 2 6 0.029260701 -0.016499229 0.000452342 3 6 0.029260701 -0.016499229 -0.000452342 4 6 -0.009518643 0.000921004 -0.018955665 5 6 0.005985408 -0.000775008 0.001201742 6 1 0.000703259 -0.000997742 0.001062673 7 1 0.000957449 0.001551555 -0.000100634 8 6 0.005985408 -0.000775008 -0.001201742 9 1 0.000703259 -0.000997742 -0.001062673 10 1 0.000957449 0.001551555 0.000100634 11 1 0.004950447 -0.004242912 -0.008827826 12 1 0.004950447 -0.004242912 0.008827826 13 6 -0.038695726 0.016315105 -0.032844959 14 6 -0.038695726 0.016315105 0.032844959 15 6 -0.007340348 -0.026257489 -0.022251731 16 6 -0.007340348 -0.026257489 0.022251731 17 8 -0.008495654 0.012160614 0.000000000 18 8 0.011996262 0.016505272 0.047703218 19 8 0.011996262 0.016505272 -0.047703218 20 1 0.002823938 0.011150209 0.016035493 21 1 0.002823938 0.011150209 -0.016035493 22 1 0.003125080 -0.003751071 0.000906092 23 1 0.003125080 -0.003751071 -0.000906092 ------------------------------------------------------------------- Cartesian Forces: Max 0.047703218 RMS 0.016187772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051833354 RMS 0.008576180 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= -2.49D-02 DEPred=-4.36D-02 R= 5.71D-01 SS= 1.41D+00 RLast= 1.13D+00 DXNew= 1.4270D+00 3.3875D+00 Trust test= 5.71D-01 RLast= 1.13D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00028 0.00309 0.00834 0.00916 0.01318 Eigenvalues --- 0.01539 0.01672 0.01775 0.02028 0.02054 Eigenvalues --- 0.02258 0.03064 0.03117 0.03498 0.03544 Eigenvalues --- 0.03658 0.04134 0.04551 0.04780 0.04918 Eigenvalues --- 0.04990 0.05581 0.05601 0.06799 0.07443 Eigenvalues --- 0.07880 0.08491 0.09396 0.10019 0.11085 Eigenvalues --- 0.11255 0.12013 0.12234 0.12631 0.13585 Eigenvalues --- 0.13890 0.14958 0.14995 0.16722 0.19830 Eigenvalues --- 0.19928 0.28203 0.28934 0.29661 0.29901 Eigenvalues --- 0.30202 0.30251 0.32470 0.35614 0.37671 Eigenvalues --- 0.38691 0.39513 0.40637 0.40806 0.40856 Eigenvalues --- 0.45351 0.50614 0.71861 0.80285 0.84223 Eigenvalues --- 3.254261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89270700D-02 EMin=-2.81640414D-04 Quartic linear search produced a step of 0.07262. Iteration 1 RMS(Cart)= 0.12582214 RMS(Int)= 0.01329856 Iteration 2 RMS(Cart)= 0.01873885 RMS(Int)= 0.00308827 Iteration 3 RMS(Cart)= 0.00023784 RMS(Int)= 0.00308106 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00308106 Iteration 1 RMS(Cart)= 0.00030634 RMS(Int)= 0.00011810 Iteration 2 RMS(Cart)= 0.00008179 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00002207 RMS(Int)= 0.00013555 Iteration 4 RMS(Cart)= 0.00000595 RMS(Int)= 0.00013746 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00013799 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.00013814 ClnCor: largest displacement from symmetrization is 1.03D+00 for atom 19. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66854 0.00725 -0.00414 0.00150 -0.00498 2.66357 R2 2.59458 -0.01661 0.00211 -0.03086 -0.03014 2.56444 R3 2.02612 0.00024 -0.00008 0.00002 -0.00006 2.02606 R4 2.87697 -0.00101 -0.00172 0.00708 0.00536 2.88233 R5 2.05320 -0.00869 -0.00221 0.00109 -0.00113 2.05207 R6 4.15739 -0.04336 0.00000 0.00000 0.00001 4.15740 R7 2.66854 0.00725 -0.00414 0.01797 0.01482 2.68336 R8 2.87697 -0.00101 -0.00172 0.00500 0.00310 2.88007 R9 2.05320 -0.00869 -0.00221 0.00061 -0.00160 2.05160 R10 4.15739 -0.04336 0.00000 0.00000 0.00001 4.15740 R11 2.02612 0.00024 -0.00008 0.00250 0.00243 2.02855 R12 2.04502 -0.00034 0.00186 -0.01218 -0.01032 2.03470 R13 2.04981 -0.00003 0.00086 -0.00321 -0.00235 2.04746 R14 2.94345 -0.00547 0.00594 -0.00177 0.00422 2.94767 R15 2.04502 -0.00034 0.00186 -0.00818 -0.00632 2.03870 R16 2.04981 -0.00003 0.00086 -0.00591 -0.00504 2.04477 R17 2.77796 -0.01242 0.00079 -0.01297 -0.00747 2.77049 R18 2.80958 0.00162 0.00148 0.01465 0.01868 2.82825 R19 2.02825 -0.00408 0.00000 -0.00795 -0.00796 2.02030 R20 2.80958 0.00162 0.00148 -0.03165 -0.03116 2.77842 R21 2.02825 -0.00408 0.00000 -0.00110 -0.00110 2.02716 R22 2.61127 0.00965 -0.00111 0.00980 0.00753 2.61880 R23 2.20762 0.05183 -0.00527 0.05323 0.04796 2.25558 R24 2.61127 0.00965 -0.00111 0.04084 0.03635 2.64761 R25 2.20762 0.05183 -0.00527 0.04022 0.03495 2.24257 A1 2.06715 -0.00105 -0.00053 -0.01126 -0.01496 2.05219 A2 2.09631 0.00146 0.00157 -0.00779 -0.00474 2.09158 A3 2.11778 -0.00066 -0.00118 0.01821 0.01830 2.13608 A4 2.02217 0.00374 0.00418 0.00655 0.01435 2.03652 A5 2.06202 -0.00140 -0.00019 -0.00943 -0.01000 2.05202 A6 1.67113 0.00413 0.00071 0.07645 0.07404 1.74517 A7 1.97940 0.00109 0.00147 0.03789 0.03513 2.01453 A8 1.83127 -0.00854 -0.00256 -0.08523 -0.09232 1.73895 A9 1.83928 -0.00073 -0.00545 -0.04560 -0.04470 1.79458 A10 2.02217 0.00374 0.00418 0.00496 0.01075 2.03292 A11 2.06202 -0.00140 -0.00019 -0.00997 -0.01277 2.04925 A12 1.67113 0.00413 0.00071 -0.00798 -0.00836 1.66277 A13 1.97940 0.00109 0.00147 0.03496 0.03619 2.01559 A14 1.83127 -0.00854 -0.00256 0.00028 -0.00587 1.82540 A15 1.83928 -0.00073 -0.00545 -0.03808 -0.03992 1.79936 A16 2.06715 -0.00105 -0.00053 0.01552 0.01300 2.08015 A17 2.11778 -0.00066 -0.00118 0.00809 0.00515 2.12294 A18 2.09631 0.00146 0.00157 -0.02924 -0.02872 2.06759 A19 1.93617 0.00001 -0.00078 0.00040 0.00187 1.93804 A20 1.83467 0.00171 0.00056 0.00263 0.00320 1.83787 A21 1.96177 -0.00158 -0.00168 0.00028 -0.00508 1.95669 A22 1.86773 -0.00029 -0.00050 0.00723 0.00620 1.87393 A23 1.95677 0.00027 0.00145 -0.01481 -0.01499 1.94179 A24 1.89978 0.00003 0.00100 0.00608 0.01085 1.91063 A25 1.96177 -0.00158 -0.00168 -0.00570 -0.01010 1.95167 A26 1.93617 0.00001 -0.00078 -0.00322 -0.00397 1.93220 A27 1.83467 0.00171 0.00056 0.02309 0.02538 1.86006 A28 1.95677 0.00027 0.00145 0.00068 0.00186 1.95863 A29 1.89978 0.00003 0.00100 -0.01445 -0.01150 1.88828 A30 1.86773 -0.00029 -0.00050 0.00099 -0.00003 1.86771 A31 1.85836 0.00281 -0.00064 -0.01586 -0.03420 1.82416 A32 1.80533 -0.00418 -0.02107 -0.18192 -0.20301 1.60232 A33 1.77121 -0.00164 0.00886 0.06461 0.07668 1.84790 A34 1.84660 0.00592 -0.00081 -0.03451 -0.04308 1.80353 A35 1.98094 0.00339 0.00418 0.08311 0.08575 2.06669 A36 2.16930 -0.00648 0.00807 0.05006 0.05591 2.22521 A37 1.85836 0.00281 -0.00064 0.01620 0.00163 1.86000 A38 1.80533 -0.00418 -0.02107 0.07825 0.05576 1.86109 A39 1.77121 -0.00164 0.00886 -0.06036 -0.04551 1.72570 A40 1.84660 0.00592 -0.00081 0.06015 0.06190 1.90850 A41 1.98094 0.00339 0.00418 0.03397 0.03905 2.01999 A42 2.16930 -0.00648 0.00807 -0.11449 -0.10842 2.06088 A43 1.88877 -0.00704 0.00148 0.01139 0.01671 1.90549 A44 2.28246 0.00117 -0.00139 -0.01634 -0.02024 2.26221 A45 2.11191 0.00591 0.00034 0.00528 0.00304 2.11495 A46 1.88877 -0.00704 0.00148 -0.03259 -0.03312 1.85566 A47 2.28246 0.00117 -0.00139 0.02024 0.01924 2.30170 A48 2.11191 0.00591 0.00034 0.01270 0.01330 2.12520 A49 1.94013 0.00309 -0.00064 0.00675 0.00366 1.94379 D1 -0.73153 0.00089 0.00190 0.03844 0.03935 -0.69218 D2 3.11742 -0.00434 -0.00558 -0.02517 -0.03201 3.08541 D3 1.18241 -0.00556 0.00049 -0.01530 -0.02131 1.16110 D4 2.47610 0.00527 0.00574 0.05192 0.05891 2.53501 D5 0.04186 0.00004 -0.00173 -0.01169 -0.01245 0.02941 D6 -1.89315 -0.00119 0.00434 -0.00182 -0.00176 -1.89490 D7 0.00000 0.00000 0.00000 -0.07813 -0.07825 -0.07825 D8 -3.07471 0.00435 0.00387 0.01995 0.02678 -3.04792 D9 3.07471 -0.00435 -0.00387 -0.09283 -0.09930 2.97541 D10 0.00000 0.00000 0.00000 0.00525 0.00574 0.00574 D11 2.89483 -0.00175 -0.00213 0.04017 0.03581 2.93064 D12 -1.37543 -0.00114 -0.00278 0.05031 0.04578 -1.32965 D13 0.68845 -0.00089 -0.00211 0.05939 0.05811 0.74656 D14 -0.92111 0.00216 0.00412 0.08250 0.08778 -0.83333 D15 1.09181 0.00277 0.00347 0.09263 0.09775 1.18956 D16 -3.12749 0.00303 0.00415 0.10172 0.11008 -3.01741 D17 1.07714 -0.00328 -0.00328 -0.00431 -0.00345 1.07369 D18 3.09006 -0.00267 -0.00393 0.00582 0.00652 3.09658 D19 -1.12925 -0.00241 -0.00326 0.01491 0.01885 -1.11040 D20 -1.01350 0.00141 -0.00047 0.24386 0.24542 -0.76807 D21 -2.95540 -0.00448 0.01219 0.13914 0.15015 -2.80525 D22 1.06297 0.00556 0.00746 0.26097 0.26915 1.33211 D23 1.05858 0.00466 0.00362 0.25607 0.25901 1.31758 D24 -0.88332 -0.00123 0.01628 0.15135 0.16373 -0.71959 D25 3.13504 0.00881 0.01155 0.27318 0.28273 -2.86541 D26 -3.13044 0.00154 0.00111 0.23771 0.24225 -2.88819 D27 1.21085 -0.00435 0.01378 0.13299 0.14698 1.35782 D28 -1.05397 0.00569 0.00904 0.25482 0.26598 -0.78800 D29 0.73153 -0.00089 -0.00190 0.02672 0.02560 0.75713 D30 -2.47610 -0.00527 -0.00574 -0.06867 -0.07482 -2.55092 D31 -3.11742 0.00434 0.00558 0.08217 0.08918 -3.02824 D32 -0.04186 -0.00004 0.00173 -0.01322 -0.01124 -0.05310 D33 -1.18241 0.00556 -0.00049 0.02940 0.03402 -1.14839 D34 1.89315 0.00119 -0.00434 -0.06599 -0.06640 1.82675 D35 -0.68845 0.00089 0.00211 0.07386 0.07505 -0.61340 D36 -2.89483 0.00175 0.00213 0.07996 0.08345 -2.81139 D37 1.37543 0.00114 0.00278 0.06762 0.07128 1.44671 D38 3.12749 -0.00303 -0.00415 0.03838 0.03207 -3.12362 D39 0.92111 -0.00216 -0.00412 0.04447 0.04046 0.96157 D40 -1.09181 -0.00277 -0.00347 0.03213 0.02829 -1.06352 D41 1.12925 0.00241 0.00326 0.06658 0.06604 1.19529 D42 -1.07714 0.00328 0.00328 0.07267 0.07443 -1.00270 D43 -3.09006 0.00267 0.00393 0.06033 0.06226 -3.02779 D44 1.01350 -0.00141 0.00047 0.21098 0.20806 1.22156 D45 2.95540 0.00448 -0.01219 0.09224 0.08605 3.04144 D46 -1.06297 -0.00556 -0.00746 0.09544 0.08928 -0.97369 D47 -1.05858 -0.00466 -0.00362 0.20847 0.20108 -0.85750 D48 0.88332 0.00123 -0.01628 0.08973 0.07906 0.96239 D49 -3.13504 -0.00881 -0.01155 0.09293 0.08230 -3.05275 D50 3.13044 -0.00154 -0.00111 0.18635 0.18109 -2.97166 D51 -1.21085 0.00435 -0.01378 0.06761 0.05907 -1.15177 D52 1.05397 -0.00569 -0.00904 0.07081 0.06231 1.11628 D53 0.00000 0.00000 0.00000 -0.09695 -0.09521 -0.09521 D54 2.19524 -0.00103 -0.00122 -0.10528 -0.10702 2.08822 D55 -2.02508 -0.00121 -0.00035 -0.11295 -0.11330 -2.13838 D56 -2.19524 0.00103 0.00122 -0.08585 -0.08199 -2.27722 D57 0.00000 0.00000 0.00000 -0.09417 -0.09379 -0.09379 D58 2.06287 -0.00018 0.00087 -0.10184 -0.10008 1.96279 D59 2.02508 0.00121 0.00035 -0.08975 -0.08746 1.93762 D60 -2.06287 0.00018 -0.00087 -0.09808 -0.09926 -2.16213 D61 0.00000 0.00000 0.00000 -0.10575 -0.10555 -0.10555 D62 0.00000 0.00000 0.00000 -0.26913 -0.26541 -0.26541 D63 1.91300 -0.00108 -0.02524 -0.15004 -0.17307 1.73993 D64 -1.93369 -0.00129 -0.01176 -0.22289 -0.23050 -2.16419 D65 -1.91300 0.00108 0.02524 -0.04481 -0.01817 -1.93117 D66 0.00000 0.00000 0.00000 0.07428 0.07416 0.07416 D67 2.43650 -0.00021 0.01348 0.00143 0.01674 2.45323 D68 1.93369 0.00129 0.01176 -0.16126 -0.14876 1.78493 D69 -2.43650 0.00021 -0.01348 -0.04217 -0.05642 -2.49292 D70 0.00000 0.00000 0.00000 -0.11502 -0.11385 -0.11385 D71 -2.04305 -0.00066 0.01433 0.07656 0.08900 -1.95404 D72 1.10892 -0.00509 0.00636 0.03915 0.04308 1.15200 D73 -0.09251 0.00295 0.00195 -0.02649 -0.02232 -0.11483 D74 3.05946 -0.00148 -0.00601 -0.06390 -0.06824 2.99122 D75 2.24614 0.00880 0.01421 0.11730 0.13410 2.38024 D76 -0.88507 0.00437 0.00624 0.07989 0.08817 -0.79690 D77 2.04305 0.00066 -0.01433 -0.02966 -0.04837 1.99468 D78 -1.10892 0.00509 -0.00636 0.01095 0.00066 -1.10827 D79 0.09251 -0.00295 -0.00195 -0.10111 -0.10247 -0.00996 D80 -3.05946 0.00148 0.00601 -0.06051 -0.05344 -3.11290 D81 -2.24614 -0.00880 -0.01421 -0.10861 -0.12266 -2.36880 D82 0.88507 -0.00437 -0.00624 -0.06801 -0.07363 0.81145 D83 0.15791 -0.00498 -0.00341 -0.03750 -0.04099 0.11692 D84 -2.99285 -0.00108 0.00347 -0.00461 0.00019 -2.99267 D85 -0.15791 0.00498 0.00341 0.09016 0.09115 -0.06676 D86 2.99285 0.00108 -0.00347 0.05420 0.04814 3.04099 Item Value Threshold Converged? Maximum Force 0.051833 0.000450 NO RMS Force 0.007088 0.000300 NO Maximum Displacement 0.517769 0.001800 NO RMS Displacement 0.140977 0.001200 NO Predicted change in Energy=-1.198495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326208 -0.883884 -0.620644 2 6 0 -1.470981 -0.039990 -1.357606 3 6 0 -1.336052 0.070170 1.340606 4 6 0 -2.288523 -0.789752 0.732606 5 6 0 -1.311427 1.388342 -0.846888 6 1 0 -0.492830 1.885599 -1.338775 7 1 0 -2.221685 1.899212 -1.137317 8 6 0 -1.156584 1.443359 0.704270 9 1 0 -0.218842 1.883685 1.005325 10 1 0 -1.943148 2.072171 1.100162 11 1 0 -1.257354 0.043042 2.423071 12 1 0 -1.462112 -0.152638 -2.437622 13 6 0 0.421512 -1.078727 0.684096 14 6 0 0.481182 -0.863198 -0.764825 15 6 0 1.358573 -0.045036 1.225715 16 6 0 1.482245 0.171660 -1.062564 17 8 0 2.004338 0.581044 0.171448 18 8 0 1.557988 0.284121 2.355571 19 8 0 1.830655 0.666412 -2.083410 20 1 0 0.271675 -2.073992 1.044601 21 1 0 0.476944 -1.750095 -1.368262 22 1 0 -2.915807 -1.621173 -1.128854 23 1 0 -2.847918 -1.458079 1.359294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409498 0.000000 3 C 2.395231 2.703829 0.000000 4 C 1.357043 2.366327 1.419975 0.000000 5 C 2.498796 1.525262 2.554078 2.862449 0.000000 6 H 3.398091 2.159867 3.344531 3.830487 1.076716 7 H 2.832579 2.091074 3.204660 3.275913 1.083470 8 C 2.922239 2.559395 1.524067 2.503772 1.559838 9 H 3.839819 3.294211 2.156249 3.391935 2.206763 10 H 3.441827 3.274873 2.105799 2.906026 2.158171 11 H 3.356463 3.787618 1.085661 2.148145 3.536296 12 H 2.140746 1.085911 3.786891 3.337547 2.219856 13 C 3.047996 2.971372 2.200000 2.725830 3.381334 14 C 2.811166 2.200000 2.933659 3.149438 2.879169 15 C 4.205987 3.831442 2.699533 3.754873 3.671397 16 C 3.976654 2.975464 3.705176 4.285515 3.054739 17 O 4.639726 3.847275 3.575770 4.541215 3.561324 18 O 5.030812 4.802851 3.074313 4.310785 4.439435 19 O 4.671468 3.453490 4.701853 5.197883 3.452948 20 H 3.307324 3.597861 2.696263 2.881185 4.251082 21 H 3.027691 2.592100 3.733401 3.603292 3.649642 22 H 1.072147 2.154063 3.384449 2.133021 3.422093 23 H 2.126508 3.359834 2.149799 1.073463 3.915375 6 7 8 9 10 6 H 0.000000 7 H 1.740607 0.000000 8 C 2.193212 2.175704 0.000000 9 H 2.360059 2.933008 1.078833 0.000000 10 H 2.843703 2.261374 1.082044 1.737168 0.000000 11 H 4.258050 4.129366 2.219306 2.544892 2.517492 12 H 2.510255 2.545159 3.537237 4.188821 4.206791 13 C 3.703411 4.378602 2.975182 3.047807 3.961425 14 C 2.972205 3.882673 3.187589 3.341980 4.239333 15 C 3.705624 4.709806 2.968710 2.501354 3.924244 16 C 2.629600 4.087679 3.420868 3.178190 4.474667 17 O 3.196636 4.616243 3.319475 2.708275 4.320719 18 O 4.518713 5.393951 3.382237 2.745704 4.126878 19 O 2.727541 4.340087 4.159135 3.901599 5.133506 20 H 4.684368 5.173389 3.811496 3.988152 4.700978 21 H 3.762924 4.544599 4.142698 4.395724 5.153608 22 H 4.267591 3.588173 3.980775 4.910435 4.422146 23 H 4.899612 4.230442 3.421698 4.266700 3.653550 11 12 13 14 15 11 H 0.000000 12 H 4.868938 0.000000 13 C 2.664768 3.761756 0.000000 14 C 3.742520 2.660740 1.466078 0.000000 15 C 2.878279 4.624704 1.496647 2.324103 0.000000 16 C 4.435267 3.265760 2.395714 1.470275 2.301841 17 O 3.999735 4.400205 2.350103 2.298358 1.385809 18 O 2.826451 5.682117 2.437777 3.494671 1.193601 19 O 5.498432 3.411543 3.562342 2.428879 3.417503 20 H 2.952954 4.338605 1.069096 2.187221 2.308856 21 H 4.538428 2.730446 2.160088 1.072725 3.226951 22 H 4.258667 2.445956 3.836500 3.499510 5.128209 23 H 2.432053 4.247495 3.359907 3.993579 4.439494 16 17 18 19 20 16 C 0.000000 17 O 1.401057 0.000000 18 O 3.420823 2.248952 0.000000 19 O 1.186716 2.263147 4.463747 0.000000 20 H 3.308863 3.288424 2.988970 4.441248 0.000000 21 H 2.190257 3.183999 4.378769 2.860678 2.443143 22 H 4.749895 5.545121 5.982157 5.354729 3.884455 23 H 5.222237 5.395683 4.841471 6.185040 3.195347 21 22 23 21 H 0.000000 22 H 3.403629 0.000000 23 H 4.310399 2.494412 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(O1),X(C10H10O2)] New FWG=C01 [X(C10H10O3)] 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 -2.378329 -0.501690 0.766530 2 6 0 -1.459646 -1.336938 0.099397 3 6 0 -1.215243 1.334329 -0.240146 4 6 0 -2.281084 0.835119 0.554274 5 6 0 -1.119648 -0.968311 -1.341068 6 1 0 -0.268017 -1.525839 -1.692072 7 1 0 -1.975561 -1.282658 -1.926307 8 6 0 -0.903375 0.566180 -1.518999 9 1 0 0.088805 0.800128 -1.872168 10 1 0 -1.598125 0.920491 -2.269068 11 1 0 -1.100945 2.412127 -0.302956 12 1 0 -1.502876 -2.401263 0.310460 13 6 0 0.374686 0.745314 1.161706 14 6 0 0.405977 -0.718569 1.087865 15 6 0 1.442659 1.162364 0.199700 16 6 0 1.507179 -1.138555 0.208846 17 8 0 2.117011 0.037348 -0.247575 18 8 0 1.719199 2.250439 -0.205643 19 8 0 1.872537 -2.210281 -0.146416 20 1 0 0.125377 1.202344 2.095481 21 1 0 0.278627 -1.234805 2.019542 22 1 0 -3.066290 -0.922465 1.473040 23 1 0 -2.890020 1.536437 1.092486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2085350 0.8738285 0.6709865 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.1054114026 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.588822008 A.U. after 16 cycles Convg = 0.8920D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003883946 0.006745143 0.000448039 2 6 0.033720773 -0.010488893 -0.003677609 3 6 0.014241335 -0.023419068 -0.004089655 4 6 0.000066797 -0.004314811 0.005100959 5 6 0.000643918 -0.003409194 -0.000119888 6 1 0.002022549 0.000172348 -0.002001467 7 1 -0.000022666 0.002710418 0.001125533 8 6 0.004030476 -0.004980537 -0.003570548 9 1 0.000915826 0.001482506 -0.000991495 10 1 -0.000191617 0.000281501 0.002642119 11 1 0.004213448 -0.000445952 -0.009011623 12 1 0.003435695 0.000984892 0.008575342 13 6 -0.019103908 0.054449579 -0.038133798 14 6 -0.043517365 -0.022170748 0.015621189 15 6 0.008696413 -0.017554471 0.018991443 16 6 -0.003272925 -0.000338065 0.014026159 17 8 -0.008963836 0.006857448 -0.003785611 18 8 0.002548285 0.000589941 0.001293799 19 8 0.003988750 0.002093222 -0.007661893 20 1 0.000765749 0.008235955 0.013140691 21 1 -0.002564885 0.007332341 -0.008115111 22 1 0.001420829 -0.002331901 0.002199829 23 1 0.000810306 -0.002481653 -0.002006405 ------------------------------------------------------------------- Cartesian Forces: Max 0.054449579 RMS 0.012852634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038117298 RMS 0.005591351 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= -7.18D-03 DEPred=-1.20D-02 R= 5.99D-01 SS= 1.41D+00 RLast= 1.11D+00 DXNew= 2.4000D+00 3.3386D+00 Trust test= 5.99D-01 RLast= 1.11D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00107 0.00304 0.00617 0.00921 0.01316 Eigenvalues --- 0.01431 0.01540 0.01825 0.02007 0.02211 Eigenvalues --- 0.02525 0.03097 0.03297 0.03485 0.03611 Eigenvalues --- 0.03683 0.04153 0.04518 0.04769 0.04915 Eigenvalues --- 0.04989 0.05524 0.05556 0.06722 0.07338 Eigenvalues --- 0.07921 0.08089 0.08510 0.09495 0.10168 Eigenvalues --- 0.11226 0.11770 0.12270 0.12917 0.13505 Eigenvalues --- 0.13722 0.14198 0.15033 0.16917 0.19798 Eigenvalues --- 0.20246 0.27090 0.28932 0.29270 0.29789 Eigenvalues --- 0.29921 0.30175 0.32487 0.35208 0.37518 Eigenvalues --- 0.38639 0.39585 0.40296 0.40804 0.40837 Eigenvalues --- 0.44465 0.50937 0.64354 0.71861 0.83425 Eigenvalues --- 3.219791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.77444802D-02 EMin=-1.07352357D-03 Quartic linear search produced a step of -0.20991. Iteration 1 RMS(Cart)= 0.11440628 RMS(Int)= 0.01567683 Iteration 2 RMS(Cart)= 0.02311511 RMS(Int)= 0.00379270 Iteration 3 RMS(Cart)= 0.00035879 RMS(Int)= 0.00377746 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00377746 Iteration 1 RMS(Cart)= 0.00025238 RMS(Int)= 0.00004475 Iteration 2 RMS(Cart)= 0.00002872 RMS(Int)= 0.00004829 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00005033 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00005095 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00005113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66357 0.00269 0.00105 0.04563 0.04832 2.71188 R2 2.56444 -0.00121 0.00633 -0.04182 -0.03686 2.52758 R3 2.02606 -0.00022 0.00001 0.00380 0.00381 2.02988 R4 2.88233 -0.00314 -0.00113 0.00467 0.00252 2.88484 R5 2.05207 -0.00860 0.00024 -0.00368 -0.00344 2.04863 R6 4.15740 -0.03812 0.00000 0.00000 0.00000 4.15740 R7 2.68336 -0.00106 -0.00311 -0.00306 -0.00921 2.67415 R8 2.88007 -0.00062 -0.00065 0.02083 0.01888 2.89895 R9 2.05160 -0.00867 0.00034 -0.00307 -0.00273 2.04887 R10 4.15740 -0.03651 0.00000 0.00000 0.00000 4.15740 R11 2.02855 -0.00005 -0.00051 -0.00012 -0.00063 2.02792 R12 2.03470 0.00253 0.00217 -0.01605 -0.01388 2.02082 R13 2.04746 0.00100 0.00049 -0.01077 -0.01027 2.03719 R14 2.94767 -0.00236 -0.00089 -0.03141 -0.03540 2.91227 R15 2.03870 0.00112 0.00133 -0.02345 -0.02212 2.01658 R16 2.04477 0.00127 0.00106 -0.00484 -0.00378 2.04098 R17 2.77049 -0.01829 0.00157 -0.07191 -0.06374 2.70675 R18 2.82825 -0.00008 -0.00392 -0.06671 -0.07049 2.75777 R19 2.02030 -0.00334 0.00167 -0.01044 -0.00877 2.01153 R20 2.77842 0.00250 0.00654 0.02896 0.03694 2.81535 R21 2.02716 -0.00149 0.00023 -0.01676 -0.01653 2.01063 R22 2.61880 -0.00125 -0.00158 0.09690 0.09300 2.71180 R23 2.25558 0.00181 -0.01007 0.02777 0.01771 2.27328 R24 2.64761 -0.00184 -0.00763 -0.01377 -0.02282 2.62480 R25 2.24257 0.00863 -0.00734 0.16816 0.16083 2.40339 A1 2.05219 0.00139 0.00314 0.04451 0.04507 2.09725 A2 2.09158 0.00141 0.00099 -0.04710 -0.04762 2.04396 A3 2.13608 -0.00307 -0.00384 -0.00733 -0.01399 2.12209 A4 2.03652 0.00260 -0.00301 -0.00743 -0.00722 2.02930 A5 2.05202 0.00020 0.00210 -0.01173 -0.01296 2.03906 A6 1.74517 -0.00237 -0.01554 0.01644 -0.00085 1.74432 A7 2.01453 -0.00107 -0.00737 0.06725 0.05899 2.07351 A8 1.73895 -0.00229 0.01938 -0.02245 -0.00709 1.73185 A9 1.79458 0.00190 0.00938 -0.07212 -0.05800 1.73658 A10 2.03292 0.00349 -0.00226 0.01896 0.02187 2.05479 A11 2.04925 -0.00072 0.00268 0.00989 0.01354 2.06279 A12 1.66277 0.00251 0.00175 0.10075 0.09805 1.76082 A13 2.01559 -0.00024 -0.00760 0.04189 0.02337 2.03896 A14 1.82540 -0.00658 0.00123 -0.14495 -0.14473 1.68067 A15 1.79936 0.00016 0.00838 -0.06795 -0.05623 1.74313 A16 2.08015 -0.00461 -0.00273 -0.02848 -0.03588 2.04427 A17 2.12294 -0.00013 -0.00108 0.02214 0.02354 2.14648 A18 2.06759 0.00452 0.00603 0.00073 0.00930 2.07689 A19 1.93804 0.00025 -0.00039 -0.00443 -0.00476 1.93327 A20 1.83787 0.00255 -0.00067 0.04012 0.04072 1.87859 A21 1.95669 -0.00319 0.00107 -0.01536 -0.01653 1.94016 A22 1.87393 -0.00069 -0.00130 0.00286 0.00101 1.87494 A23 1.94179 0.00090 0.00315 0.00499 0.00727 1.94905 A24 1.91063 0.00038 -0.00228 -0.02628 -0.02610 1.88453 A25 1.95167 0.00155 0.00212 0.02879 0.02883 1.98050 A26 1.93220 0.00022 0.00083 -0.00068 0.00195 1.93415 A27 1.86006 -0.00113 -0.00533 -0.00194 -0.00768 1.85238 A28 1.95863 -0.00225 -0.00039 -0.03098 -0.03310 1.92553 A29 1.88828 0.00178 0.00241 0.00181 0.00714 1.89541 A30 1.86771 -0.00014 0.00001 0.00347 0.00311 1.87082 A31 1.82416 0.00281 0.00718 0.06112 0.05248 1.87664 A32 1.60232 0.00237 0.04261 0.08182 0.11563 1.71795 A33 1.84790 -0.00430 -0.01610 -0.12225 -0.13429 1.71361 A34 1.80353 0.01154 0.00904 0.13626 0.14163 1.94515 A35 2.06669 -0.00031 -0.01800 0.07275 0.06144 2.12813 A36 2.22521 -0.01071 -0.01174 -0.20597 -0.21755 2.00766 A37 1.86000 0.00647 -0.00034 0.01000 -0.00901 1.85099 A38 1.86109 -0.00283 -0.01170 -0.19735 -0.21511 1.64597 A39 1.72570 -0.00418 0.00955 0.02972 0.03743 1.76314 A40 1.90850 -0.00659 -0.01299 -0.06524 -0.08605 1.82245 A41 2.01999 0.00664 -0.00820 0.17139 0.16072 2.18071 A42 2.06088 0.00091 0.02276 0.01942 0.04017 2.10105 A43 1.90549 -0.00696 -0.00351 -0.08702 -0.09502 1.81047 A44 2.26221 0.00530 0.00425 0.08371 0.08763 2.34985 A45 2.11495 0.00153 -0.00064 -0.00040 -0.00089 2.11406 A46 1.85566 0.00371 0.00695 0.02160 0.02769 1.88334 A47 2.30170 -0.00195 -0.00404 -0.03863 -0.04223 2.25946 A48 2.12520 -0.00171 -0.00279 0.01642 0.01409 2.13930 A49 1.94379 -0.00096 -0.00077 0.02070 0.01339 1.95718 D1 -0.69218 -0.00118 -0.00826 -0.02362 -0.03297 -0.72515 D2 3.08541 -0.00349 0.00672 -0.12292 -0.11751 2.96789 D3 1.16110 -0.00436 0.00447 -0.04281 -0.04405 1.11705 D4 2.53501 0.00250 -0.01237 0.10359 0.09095 2.62596 D5 0.02941 0.00019 0.00261 0.00429 0.00642 0.03582 D6 -1.89490 -0.00067 0.00037 0.08440 0.07987 -1.81503 D7 -0.07825 0.00168 0.01643 0.07829 0.09382 0.01557 D8 -3.04792 0.00275 -0.00562 0.11659 0.11264 -2.93529 D9 2.97541 -0.00186 0.02084 -0.05439 -0.03733 2.93807 D10 0.00574 -0.00079 -0.00120 -0.01609 -0.01852 -0.01278 D11 2.93064 -0.00167 -0.00752 -0.06099 -0.06969 2.86096 D12 -1.32965 -0.00093 -0.00961 -0.03730 -0.04756 -1.37721 D13 0.74656 -0.00063 -0.01220 -0.05254 -0.06333 0.68324 D14 -0.83333 0.00102 -0.01843 0.00818 -0.01008 -0.84341 D15 1.18956 0.00176 -0.02052 0.03187 0.01204 1.20160 D16 -3.01741 0.00206 -0.02311 0.01662 -0.00372 -3.02113 D17 1.07369 0.00156 0.00072 -0.06485 -0.06238 1.01131 D18 3.09658 0.00230 -0.00137 -0.04116 -0.04026 3.05632 D19 -1.11040 0.00260 -0.00396 -0.05641 -0.05602 -1.16642 D20 -0.76807 -0.00504 -0.05152 -0.16339 -0.21299 -0.98107 D21 -2.80525 0.00078 -0.03152 0.00223 -0.03199 -2.83724 D22 1.33211 0.00275 -0.05650 0.04200 -0.01720 1.31492 D23 1.31758 -0.00367 -0.05437 -0.17310 -0.22295 1.09463 D24 -0.71959 0.00215 -0.03437 -0.00748 -0.04194 -0.76153 D25 -2.86541 0.00412 -0.05935 0.03229 -0.02715 -2.89257 D26 -2.88819 -0.00503 -0.05085 -0.13191 -0.18026 -3.06845 D27 1.35782 0.00080 -0.03085 0.03371 0.00074 1.35857 D28 -0.78800 0.00277 -0.05583 0.07348 0.01553 -0.77246 D29 0.75713 -0.00237 -0.00537 -0.07767 -0.08063 0.67649 D30 -2.55092 -0.00383 0.01571 -0.11251 -0.09702 -2.64794 D31 -3.02824 0.00140 -0.01872 0.04563 0.02791 -3.00033 D32 -0.05310 -0.00006 0.00236 0.01080 0.01153 -0.04157 D33 -1.14839 0.00284 -0.00714 0.02745 0.02482 -1.12357 D34 1.82675 0.00138 0.01394 -0.00738 0.00843 1.83518 D35 -0.61340 -0.00046 -0.01575 -0.00247 -0.01858 -0.63198 D36 -2.81139 0.00117 -0.01752 0.01704 0.00180 -2.80959 D37 1.44671 0.00186 -0.01496 0.01438 0.00145 1.44816 D38 -3.12362 -0.00395 -0.00673 -0.11177 -0.12202 3.03755 D39 0.96157 -0.00233 -0.00849 -0.09226 -0.10164 0.85993 D40 -1.06352 -0.00164 -0.00594 -0.09492 -0.10198 -1.16550 D41 1.19529 0.00008 -0.01386 0.04063 0.01971 1.21499 D42 -1.00270 0.00171 -0.01562 0.06015 0.04008 -0.96262 D43 -3.02779 0.00240 -0.01307 0.05748 0.03974 -2.98805 D44 1.22156 -0.00423 -0.04367 -0.21363 -0.26155 0.96001 D45 3.04144 0.00866 -0.01806 -0.04371 -0.06120 2.98024 D46 -0.97369 -0.00313 -0.01874 -0.26709 -0.28784 -1.26153 D47 -0.85750 -0.00717 -0.04221 -0.23266 -0.27451 -1.13202 D48 0.96239 0.00573 -0.01660 -0.06275 -0.07417 0.88822 D49 -3.05275 -0.00607 -0.01728 -0.28612 -0.30080 2.92964 D50 -2.97166 -0.00415 -0.03801 -0.18714 -0.23182 3.07971 D51 -1.15177 0.00875 -0.01240 -0.01723 -0.03147 -1.18324 D52 1.11628 -0.00304 -0.01308 -0.24060 -0.25811 0.85817 D53 -0.09521 -0.00011 0.01999 0.03493 0.05354 -0.04167 D54 2.08822 -0.00036 0.02246 0.03245 0.05236 2.14058 D55 -2.13838 -0.00071 0.02378 0.01967 0.04139 -2.09699 D56 -2.27722 0.00130 0.01721 0.04861 0.06674 -2.21048 D57 -0.09379 0.00105 0.01969 0.04613 0.06556 -0.02823 D58 1.96279 0.00069 0.02101 0.03335 0.05459 2.01738 D59 1.93762 0.00136 0.01836 0.05869 0.07756 2.01518 D60 -2.16213 0.00111 0.02084 0.05621 0.07638 -2.08575 D61 -0.10555 0.00075 0.02216 0.04343 0.06541 -0.04014 D62 -0.26541 0.00573 0.05571 0.23978 0.29696 0.03156 D63 1.73993 0.00258 0.03633 -0.01752 0.01772 1.75765 D64 -2.16419 0.00366 0.04838 0.11578 0.16516 -1.99902 D65 -1.93117 -0.00079 0.00381 0.09800 0.09849 -1.83268 D66 0.07416 -0.00394 -0.01557 -0.15930 -0.18075 -0.10658 D67 2.45323 -0.00287 -0.00351 -0.02600 -0.03331 2.41992 D68 1.78493 0.00217 0.03123 0.17132 0.19930 1.98422 D69 -2.49292 -0.00098 0.01184 -0.08598 -0.07994 -2.57286 D70 -0.11385 0.00010 0.02390 0.04732 0.06750 -0.04636 D71 -1.95404 0.00066 -0.01868 0.10770 0.08561 -1.86843 D72 1.15200 -0.00366 -0.00904 -0.01571 -0.02650 1.12550 D73 -0.11483 0.00529 0.00468 0.20496 0.21269 0.09786 D74 2.99122 0.00097 0.01432 0.08155 0.10058 3.09179 D75 2.38024 0.00791 -0.02815 0.26845 0.23368 2.61392 D76 -0.79690 0.00359 -0.01851 0.14504 0.12157 -0.67533 D77 1.99468 0.00433 0.01015 -0.05378 -0.03992 1.95475 D78 -1.10827 0.00293 -0.00014 -0.03558 -0.02874 -1.13700 D79 -0.00996 0.00150 0.02151 0.07032 0.08324 0.07328 D80 -3.11290 0.00011 0.01122 0.08852 0.09442 -3.01848 D81 -2.36880 -0.00232 0.02575 -0.14035 -0.11921 -2.48801 D82 0.81145 -0.00371 0.01546 -0.12216 -0.10803 0.70342 D83 0.11692 -0.00566 0.00860 -0.18130 -0.16551 -0.04859 D84 -2.99267 -0.00188 -0.00004 -0.07243 -0.07491 -3.06758 D85 -0.06676 0.00212 -0.01913 0.06717 0.05178 -0.01498 D86 3.04099 0.00332 -0.01010 0.04972 0.03997 3.08096 Item Value Threshold Converged? Maximum Force 0.020643 0.000450 NO RMS Force 0.003693 0.000300 NO Maximum Displacement 0.541528 0.001800 NO RMS Displacement 0.133084 0.001200 NO Predicted change in Energy=-3.097976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368768 -0.821136 -0.653338 2 6 0 -1.416072 -0.012452 -1.358901 3 6 0 -1.432318 -0.016712 1.345063 4 6 0 -2.377548 -0.836563 0.684080 5 6 0 -1.165772 1.383854 -0.794838 6 1 0 -0.266881 1.800049 -1.197738 7 1 0 -1.982241 2.014022 -1.108564 8 6 0 -1.143832 1.365762 0.746005 9 1 0 -0.216419 1.749958 1.108027 10 1 0 -1.923508 2.018913 1.109309 11 1 0 -1.332585 -0.114516 2.420243 12 1 0 -1.343773 -0.163811 -2.429936 13 6 0 0.451604 -0.955083 0.704520 14 6 0 0.451911 -0.988110 -0.727447 15 6 0 1.376534 0.051552 1.215290 16 6 0 1.316689 0.158128 -1.124767 17 8 0 1.838480 0.720868 0.032959 18 8 0 1.667939 0.453063 2.311196 19 8 0 1.544091 0.636256 -2.281146 20 1 0 0.384809 -1.842769 1.288148 21 1 0 0.428046 -1.873746 -1.316629 22 1 0 -2.919162 -1.542734 -1.227962 23 1 0 -2.935582 -1.552537 1.256427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435068 0.000000 3 C 2.348966 2.704016 0.000000 4 C 1.337536 2.403615 1.415102 0.000000 5 C 2.515791 1.526594 2.571344 2.930162 0.000000 6 H 3.403661 2.152156 3.335371 3.866248 1.069369 7 H 2.897371 2.118918 3.232117 3.390527 1.078034 8 C 2.870741 2.530656 1.534057 2.525099 1.541106 9 H 3.787551 3.260520 2.157712 3.397101 2.157823 10 H 3.372101 3.236665 2.107277 2.922450 2.145517 11 H 3.319622 3.781444 1.084216 2.151177 3.551012 12 H 2.153832 1.084091 3.778902 3.349386 2.258428 13 C 3.133085 2.938447 2.199999 2.831707 3.214748 14 C 2.826589 2.200001 2.964664 3.165630 2.871873 15 C 4.275587 3.798580 2.812677 3.894106 3.504135 16 C 3.842369 2.748072 3.699684 4.231869 2.788166 17 O 4.533180 3.614850 3.600523 4.541414 3.185958 18 O 5.167887 4.816373 3.281113 4.547154 4.306244 19 O 4.481542 3.167637 4.736535 5.132349 3.179838 20 H 3.520695 3.687832 2.576757 3.001328 4.141767 21 H 3.061064 2.620491 3.740873 3.598603 3.663943 22 H 1.074165 2.148996 3.340644 2.109011 3.439025 23 H 2.122128 3.394218 2.150911 1.073127 3.995286 6 7 8 9 10 6 H 0.000000 7 H 1.730952 0.000000 8 C 2.176185 2.136024 0.000000 9 H 2.306861 2.846249 1.067128 0.000000 10 H 2.848645 2.218657 1.080042 1.728147 0.000000 11 H 4.229783 4.171955 2.242749 2.538504 2.572792 12 H 2.556317 2.626142 3.530747 4.177394 4.198409 13 C 3.424260 4.245758 2.816640 2.815372 3.827488 14 C 2.917476 3.883702 3.202838 3.363428 4.249527 15 C 3.403051 4.531331 2.880907 2.331006 3.843439 16 C 2.282306 3.785174 3.318483 3.141609 4.353446 17 O 2.666794 4.192043 3.133450 2.537204 4.122621 18 O 4.227353 5.239768 3.344981 2.584639 4.098160 19 O 2.409939 3.963358 4.113484 3.978218 5.042933 20 H 4.458077 5.120742 3.595182 3.647136 4.502544 21 H 3.740832 4.579029 4.149659 4.407439 5.154394 22 H 4.267283 3.680026 3.937981 4.858342 4.374871 23 H 4.938089 4.384334 3.462278 4.280461 3.714996 11 12 13 14 15 11 H 0.000000 12 H 4.850443 0.000000 13 C 2.614113 3.697879 0.000000 14 C 3.722304 2.608145 1.432348 0.000000 15 C 2.969649 4.553474 1.459348 2.389572 0.000000 16 C 4.433968 2.980800 2.309524 1.489820 2.343246 17 O 4.056186 4.120102 2.276672 2.328390 1.435021 18 O 3.055680 5.650600 2.458405 3.576179 1.202971 19 O 5.562551 3.000334 3.555290 2.499080 3.548945 20 H 2.686622 4.430694 1.064457 2.190336 2.139457 21 H 4.489869 2.702346 2.220257 1.063981 3.319189 22 H 4.226871 2.414129 3.929616 3.452862 5.192710 23 H 2.447851 4.248728 3.483472 3.966036 4.600994 16 17 18 19 20 16 C 0.000000 17 O 1.388982 0.000000 18 O 3.466439 2.300254 0.000000 19 O 1.271822 2.334288 4.597662 0.000000 20 H 3.270190 3.203263 2.822037 4.497706 0.000000 21 H 2.225985 3.246958 4.484695 2.911350 2.605320 22 H 4.565743 5.417469 6.127834 5.077186 4.163780 23 H 5.165100 5.427422 5.131021 6.113322 3.333203 21 22 23 21 H 0.000000 22 H 3.364704 0.000000 23 H 4.247091 2.484463 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 -2.420231 -0.505817 0.584303 2 6 0 -1.386383 -1.298738 -0.017240 3 6 0 -1.264148 1.398747 -0.159842 4 6 0 -2.362668 0.829241 0.526765 5 6 0 -0.884004 -0.831898 -1.381119 6 1 0 0.048637 -1.296787 -1.621137 7 1 0 -1.602325 -1.148956 -2.119798 8 6 0 -0.786151 0.704900 -1.441803 9 1 0 0.208703 1.003589 -1.686366 10 1 0 -1.429697 1.060070 -2.233126 11 1 0 -1.126510 2.472760 -0.104360 12 1 0 -1.394753 -2.360634 0.200842 13 6 0 0.406944 0.738178 1.109447 14 6 0 0.328306 -0.687859 1.218345 15 6 0 1.508077 1.147341 0.243543 16 6 0 1.346176 -1.190285 0.253423 17 8 0 2.011215 -0.091952 -0.276350 18 8 0 1.916737 2.203523 -0.162183 19 8 0 1.588484 -2.382196 -0.118283 20 1 0 0.226958 1.377156 1.941542 21 1 0 0.130693 -1.220397 2.118015 22 1 0 -3.109291 -1.011758 1.234725 23 1 0 -2.999410 1.467100 1.109256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1914615 0.9084518 0.6783163 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.0694343944 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.583067961 A.U. after 16 cycles Convg = 0.9808D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012031832 -0.001223563 -0.039313092 2 6 0.013691340 -0.023018199 0.012939091 3 6 0.029347419 -0.009708262 -0.004031641 4 6 0.011297137 0.006725715 0.025775374 5 6 -0.005467418 -0.009086774 -0.004292996 6 1 0.001573631 0.004580356 -0.003997126 7 1 -0.003208007 0.000977293 -0.004622754 8 6 -0.007443115 -0.004593547 0.009679287 9 1 0.003923393 0.004409632 0.005864387 10 1 -0.001670848 0.002548451 0.001921328 11 1 0.000981427 0.003695371 -0.007632221 12 1 0.001417812 0.006341648 0.007644332 13 6 -0.033687521 -0.018483324 0.010974475 14 6 -0.021567119 0.039191010 0.011515282 15 6 0.003023957 0.027417293 -0.010675173 16 6 0.027625887 0.028340526 -0.088463636 17 8 -0.001862467 0.002948838 -0.000053279 18 8 -0.002150489 -0.015364494 -0.024504788 19 8 -0.015888553 -0.040526408 0.102307243 20 1 -0.005692127 -0.004006636 0.001496424 21 1 -0.003425911 -0.000477979 -0.001815650 22 1 -0.001740477 -0.000341843 0.002517507 23 1 -0.001109781 -0.000345107 -0.003232374 ------------------------------------------------------------------- Cartesian Forces: Max 0.102307243 RMS 0.021640728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.111097210 RMS 0.010885968 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 9 8 DE= 5.75D-03 DEPred=-3.10D-02 R=-1.86D-01 Trust test=-1.86D-01 RLast= 1.22D+00 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01060 0.00306 0.00701 0.00920 0.01142 Eigenvalues --- 0.01320 0.01540 0.01806 0.01966 0.02206 Eigenvalues --- 0.02474 0.03115 0.03350 0.03462 0.03629 Eigenvalues --- 0.03941 0.04453 0.04557 0.04819 0.04898 Eigenvalues --- 0.05122 0.05455 0.05561 0.06471 0.07292 Eigenvalues --- 0.07511 0.08484 0.08895 0.09455 0.10089 Eigenvalues --- 0.10930 0.11604 0.11801 0.12498 0.13370 Eigenvalues --- 0.13934 0.14760 0.15478 0.18518 0.19683 Eigenvalues --- 0.20208 0.27811 0.28931 0.29276 0.29848 Eigenvalues --- 0.29921 0.30238 0.32040 0.34871 0.38425 Eigenvalues --- 0.38689 0.39492 0.40618 0.40803 0.40888 Eigenvalues --- 0.44670 0.47531 0.65181 0.71862 0.83513 Eigenvalues --- 3.284451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85162800D-02 EMin=-1.06015580D-02 Quartic linear search produced a step of -0.57360. Iteration 1 RMS(Cart)= 0.18371264 RMS(Int)= 0.03643225 Iteration 2 RMS(Cart)= 0.06545838 RMS(Int)= 0.00530004 Iteration 3 RMS(Cart)= 0.00286597 RMS(Int)= 0.00496460 Iteration 4 RMS(Cart)= 0.00001424 RMS(Int)= 0.00496460 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00496460 Iteration 1 RMS(Cart)= 0.00070080 RMS(Int)= 0.00026470 Iteration 2 RMS(Cart)= 0.00018724 RMS(Int)= 0.00028966 Iteration 3 RMS(Cart)= 0.00005102 RMS(Int)= 0.00030408 Iteration 4 RMS(Cart)= 0.00001389 RMS(Int)= 0.00030846 Iteration 5 RMS(Cart)= 0.00000378 RMS(Int)= 0.00030969 Iteration 6 RMS(Cart)= 0.00000103 RMS(Int)= 0.00031002 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00031012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71188 -0.01832 -0.02772 0.02744 -0.00078 2.71111 R2 2.52758 0.01948 0.02114 0.06327 0.08032 2.60789 R3 2.02988 -0.00023 -0.00219 -0.00071 -0.00290 2.02698 R4 2.88484 -0.00174 -0.00144 -0.00828 -0.01014 2.87471 R5 2.04863 -0.00834 0.00197 -0.01185 -0.00988 2.03876 R6 4.15740 -0.02626 0.00000 0.00000 0.00000 4.15740 R7 2.67415 -0.00791 0.00528 -0.02015 -0.01837 2.65578 R8 2.89895 -0.00364 -0.01083 0.01950 0.01062 2.90957 R9 2.04887 -0.00781 0.00157 -0.01265 -0.01109 2.03779 R10 4.15740 -0.02976 0.00000 0.00000 0.00000 4.15740 R11 2.02792 -0.00092 0.00036 -0.00389 -0.00353 2.02439 R12 2.02082 0.00461 0.00796 -0.00354 0.00443 2.02524 R13 2.03719 0.00435 0.00589 -0.00282 0.00307 2.04026 R14 2.91227 0.01248 0.02031 -0.12504 -0.10364 2.80863 R15 2.01658 0.00699 0.01269 -0.01467 -0.00198 2.01460 R16 2.04098 0.00339 0.00217 0.00157 0.00374 2.04472 R17 2.70675 -0.00936 0.03656 -0.18492 -0.14002 2.56673 R18 2.75777 0.00354 0.04043 -0.05533 -0.01598 2.74179 R19 2.01153 0.00452 0.00503 -0.02077 -0.01574 1.99580 R20 2.81535 -0.00117 -0.02119 0.02089 0.00515 2.82050 R21 2.01063 0.00148 0.00948 -0.02090 -0.01143 1.99921 R22 2.71180 -0.01393 -0.05334 -0.11075 -0.17164 2.54016 R23 2.27328 -0.02797 -0.01016 0.26500 0.25485 2.52813 R24 2.62480 -0.01458 0.01309 0.03030 0.04000 2.66480 R25 2.40339 -0.11110 -0.09225 -0.16619 -0.25844 2.14495 A1 2.09725 -0.00492 -0.02585 0.04343 0.01982 2.11707 A2 2.04396 0.00546 0.02731 0.02847 0.05472 2.09869 A3 2.12209 -0.00038 0.00803 -0.06867 -0.06167 2.06042 A4 2.02930 0.00253 0.00414 -0.03252 -0.02884 2.00046 A5 2.03906 0.00008 0.00744 0.04784 0.05450 2.09356 A6 1.74432 -0.00745 0.00049 -0.07080 -0.06821 1.67611 A7 2.07351 -0.00325 -0.03384 -0.01832 -0.05126 2.02226 A8 1.73185 0.00699 0.00407 0.01277 0.01708 1.74894 A9 1.73658 0.00146 0.03327 0.06151 0.09305 1.82962 A10 2.05479 0.00014 -0.01255 -0.00655 -0.01726 2.03753 A11 2.06279 0.00260 -0.00776 0.07277 0.06350 2.12628 A12 1.76082 -0.01256 -0.05624 -0.04048 -0.09465 1.66617 A13 2.03896 -0.00317 -0.01340 -0.04488 -0.05463 1.98433 A14 1.68067 0.01182 0.08301 -0.00131 0.07555 1.75621 A15 1.74313 0.00175 0.03225 -0.00162 0.03758 1.78071 A16 2.04427 0.00283 0.02058 -0.04595 -0.02700 2.01728 A17 2.14648 -0.00476 -0.01350 -0.03210 -0.04597 2.10051 A18 2.07689 0.00192 -0.00533 0.08537 0.08077 2.15766 A19 1.93327 0.00059 0.00273 0.00904 0.01115 1.94442 A20 1.87859 -0.00328 -0.02336 0.01713 -0.00370 1.87489 A21 1.94016 0.00166 0.00948 -0.00970 -0.00346 1.93670 A22 1.87494 -0.00109 -0.00058 -0.01303 -0.01393 1.86101 A23 1.94905 -0.00262 -0.00417 0.01525 0.01403 1.96308 A24 1.88453 0.00472 0.01497 -0.01952 -0.00585 1.87868 A25 1.98050 -0.00486 -0.01654 0.07644 0.05833 2.03884 A26 1.93415 0.00124 -0.00112 0.01604 0.01608 1.95023 A27 1.85238 0.00095 0.00440 -0.05084 -0.04743 1.80495 A28 1.92553 0.00114 0.01899 -0.03580 -0.01900 1.90653 A29 1.89541 0.00382 -0.00409 0.00681 0.00518 1.90059 A30 1.87082 -0.00210 -0.00178 -0.01829 -0.02028 1.85054 A31 1.87664 0.00409 -0.03010 -0.01305 -0.04418 1.83246 A32 1.71795 0.00258 -0.06633 0.16949 0.10179 1.81974 A33 1.71361 -0.00390 0.07703 -0.13675 -0.05567 1.65794 A34 1.94515 -0.01299 -0.08124 0.14295 0.07514 2.02030 A35 2.12813 0.00482 -0.03524 0.02253 -0.02104 2.10710 A36 2.00766 0.00671 0.12478 -0.17538 -0.05357 1.95409 A37 1.85099 0.00296 0.00517 0.07561 0.08106 1.93204 A38 1.64597 0.00792 0.12339 0.21722 0.34188 1.98785 A39 1.76314 -0.00607 -0.02147 -0.20136 -0.21428 1.54886 A40 1.82245 0.00162 0.04936 -0.08981 -0.05598 1.76646 A41 2.18071 0.00041 -0.09219 0.10120 0.00467 2.18537 A42 2.10105 -0.00410 -0.02304 -0.04773 -0.05671 2.04435 A43 1.81047 0.01400 0.05450 -0.06982 -0.01343 1.79703 A44 2.34985 -0.00853 -0.05027 -0.00605 -0.05751 2.29233 A45 2.11406 -0.00482 0.00051 0.07802 0.07786 2.19192 A46 1.88334 0.00780 -0.01588 0.00216 -0.00241 1.88093 A47 2.25946 0.00055 0.02423 0.11116 0.12640 2.38586 A48 2.13930 -0.00835 -0.00808 -0.10861 -0.12453 2.01476 A49 1.95718 -0.01003 -0.00768 0.00681 0.00062 1.95780 D1 -0.72515 -0.00144 0.01891 -0.00500 0.01263 -0.71252 D2 2.96789 0.00073 0.06740 0.00639 0.07419 3.04209 D3 1.11705 0.00330 0.02527 -0.04029 -0.01183 1.10522 D4 2.62596 -0.00225 -0.05217 -0.01323 -0.06743 2.55854 D5 0.03582 -0.00008 -0.00368 -0.00185 -0.00586 0.02996 D6 -1.81503 0.00249 -0.04582 -0.04853 -0.09189 -1.90691 D7 0.01557 -0.00080 -0.05382 0.01750 -0.03330 -0.01773 D8 -2.93529 -0.00102 -0.06461 -0.03623 -0.09539 -3.03068 D9 2.93807 0.00072 0.02142 0.03877 0.05908 2.99715 D10 -0.01278 0.00050 0.01062 -0.01496 -0.00302 -0.01580 D11 2.86096 0.00188 0.03997 0.04001 0.07978 2.94074 D12 -1.37721 -0.00103 0.02728 0.03941 0.06693 -1.31028 D13 0.68324 0.00364 0.03632 0.02067 0.05570 0.73894 D14 -0.84341 0.00081 0.00578 0.04995 0.05539 -0.78802 D15 1.20160 -0.00211 -0.00691 0.04936 0.04255 1.24415 D16 -3.02113 0.00257 0.00213 0.03061 0.03132 -2.98982 D17 1.01131 0.00581 0.03578 0.12490 0.15729 1.16860 D18 3.05632 0.00289 0.02309 0.12430 0.14444 -3.08242 D19 -1.16642 0.00756 0.03213 0.10556 0.13322 -1.03320 D20 -0.98107 -0.00208 0.12217 0.05127 0.17918 -0.80189 D21 -2.83724 -0.00681 0.01835 0.06359 0.05879 -2.77844 D22 1.31492 -0.00345 0.00986 0.09555 0.10785 1.42277 D23 1.09463 0.00051 0.12788 0.00070 0.13506 1.22969 D24 -0.76153 -0.00423 0.02406 0.01303 0.01467 -0.74686 D25 -2.89257 -0.00087 0.01557 0.04498 0.06373 -2.82883 D26 -3.06845 -0.00042 0.10340 0.00315 0.11657 -2.95187 D27 1.35857 -0.00516 -0.00043 0.01548 -0.00381 1.35476 D28 -0.77246 -0.00180 -0.00891 0.04744 0.04525 -0.72721 D29 0.67649 0.00345 0.04625 -0.07012 -0.02456 0.65193 D30 -2.64794 0.00290 0.05565 -0.03126 0.02493 -2.62301 D31 -3.00033 0.00163 -0.01601 -0.04268 -0.05850 -3.05883 D32 -0.04157 0.00108 -0.00661 -0.00382 -0.00901 -0.05059 D33 -1.12357 -0.00314 -0.01423 -0.04282 -0.05374 -1.17731 D34 1.83518 -0.00369 -0.00484 -0.00396 -0.00425 1.83093 D35 -0.63198 -0.00099 0.01066 0.06248 0.07257 -0.55940 D36 -2.80959 0.00023 -0.00103 0.03901 0.03714 -2.77246 D37 1.44816 0.00155 -0.00083 0.08123 0.07949 1.52765 D38 3.03755 -0.00095 0.06999 -0.00048 0.06830 3.10585 D39 0.85993 0.00027 0.05830 -0.02396 0.03287 0.89280 D40 -1.16550 0.00159 0.05850 0.01826 0.07522 -1.09028 D41 1.21499 -0.00869 -0.01130 0.01304 0.00083 1.21582 D42 -0.96262 -0.00748 -0.02299 -0.01044 -0.03461 -0.99723 D43 -2.98805 -0.00615 -0.02280 0.03179 0.00774 -2.98031 D44 0.96001 0.00724 0.15002 0.08411 0.23412 1.19413 D45 2.98024 -0.00460 0.03510 0.30811 0.34590 -2.95704 D46 -1.26153 0.00204 0.16510 0.13339 0.29725 -0.96428 D47 -1.13202 0.00671 0.15746 0.10095 0.25714 -0.87488 D48 0.88822 -0.00514 0.04254 0.32495 0.36891 1.25713 D49 2.92964 0.00150 0.17254 0.15023 0.32026 -3.03329 D50 3.07971 0.00655 0.13297 0.14827 0.28207 -2.92141 D51 -1.18324 -0.00529 0.01805 0.37226 0.39384 -0.78940 D52 0.85817 0.00135 0.14805 0.19754 0.34519 1.20336 D53 -0.04167 0.00059 -0.03071 -0.06587 -0.09873 -0.14040 D54 2.14058 -0.00054 -0.03003 -0.01501 -0.04658 2.09400 D55 -2.09699 -0.00019 -0.02374 -0.05347 -0.07853 -2.17552 D56 -2.21048 0.00052 -0.03828 -0.08173 -0.12131 -2.33180 D57 -0.02823 -0.00061 -0.03761 -0.03087 -0.06916 -0.09740 D58 2.01738 -0.00026 -0.03131 -0.06932 -0.10111 1.91627 D59 2.01518 0.00043 -0.04449 -0.06249 -0.10868 1.90651 D60 -2.08575 -0.00070 -0.04381 -0.01163 -0.05653 -2.14228 D61 -0.04014 -0.00035 -0.03752 -0.05009 -0.08847 -0.12861 D62 0.03156 -0.00614 -0.17034 -0.03690 -0.21443 -0.18287 D63 1.75765 0.00388 -0.01017 0.19197 0.17282 1.93048 D64 -1.99902 -0.00070 -0.09474 0.10584 0.00509 -1.99393 D65 -1.83268 -0.00540 -0.05649 -0.29176 -0.34607 -2.17875 D66 -0.10658 0.00463 0.10368 -0.06288 0.04119 -0.06540 D67 2.41992 0.00004 0.01911 -0.14901 -0.12655 2.29338 D68 1.98422 -0.00516 -0.11432 -0.21426 -0.32913 1.65510 D69 -2.57286 0.00486 0.04585 0.01462 0.05813 -2.51474 D70 -0.04636 0.00028 -0.03872 -0.07151 -0.10961 -0.15596 D71 -1.86843 -0.00369 -0.04911 -0.03109 -0.07558 -1.94401 D72 1.12550 0.00194 0.01520 -0.00783 0.00711 1.13261 D73 0.09786 -0.00205 -0.12200 0.08332 -0.03874 0.05913 D74 3.09179 0.00358 -0.05769 0.10658 0.04396 3.13575 D75 2.61392 -0.00235 -0.13404 0.08273 -0.04623 2.56769 D76 -0.67533 0.00328 -0.06973 0.10599 0.03646 -0.63887 D77 1.95475 0.00210 0.02290 0.14252 0.16583 2.12058 D78 -1.13700 0.00240 0.01648 0.03817 0.04885 -1.08815 D79 0.07328 -0.00358 -0.04774 0.01411 -0.02632 0.04695 D80 -3.01848 -0.00328 -0.05416 -0.09024 -0.14330 3.12141 D81 -2.48801 -0.00109 0.06838 0.02933 0.09764 -2.39037 D82 0.70342 -0.00079 0.06196 -0.07503 -0.01934 0.68408 D83 -0.04859 -0.00091 0.09494 -0.06161 0.02581 -0.02278 D84 -3.06758 -0.00489 0.04297 -0.07433 -0.03682 -3.10439 D85 -0.01498 0.00300 -0.02970 0.03199 0.00039 -0.01459 D86 3.08096 0.00299 -0.02292 0.13493 0.09702 -3.10521 Item Value Threshold Converged? Maximum Force 0.111097 0.000450 NO RMS Force 0.010479 0.000300 NO Maximum Displacement 1.086232 0.001800 NO RMS Displacement 0.240480 0.001200 NO Predicted change in Energy=-2.777733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319899 -0.893149 -0.593772 2 6 0 -1.527478 -0.019902 -1.410929 3 6 0 -1.363070 0.107000 1.313762 4 6 0 -2.259362 -0.836864 0.783788 5 6 0 -1.439759 1.412862 -0.907309 6 1 0 -0.687417 1.966714 -1.432471 7 1 0 -2.383305 1.890375 -1.124942 8 6 0 -1.246509 1.447801 0.565920 9 1 0 -0.330397 1.945620 0.788284 10 1 0 -2.028955 2.050553 1.007772 11 1 0 -1.179756 0.184578 2.373580 12 1 0 -1.521517 -0.143289 -2.482698 13 6 0 0.454927 -0.910788 0.607369 14 6 0 0.423776 -0.787382 -0.744908 15 6 0 1.537318 -0.216253 1.279038 16 6 0 1.555947 0.157264 -0.976247 17 8 0 2.155017 0.424910 0.271954 18 8 0 1.857268 -0.121746 2.574604 19 8 0 2.057218 0.642390 -1.871647 20 1 0 0.229842 -1.832919 1.070424 21 1 0 0.315996 -1.587841 -1.428189 22 1 0 -2.885755 -1.686607 -1.041841 23 1 0 -2.778488 -1.561071 1.378456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434656 0.000000 3 C 2.356799 2.732594 0.000000 4 C 1.380038 2.453541 1.405379 0.000000 5 C 2.488100 1.521230 2.577657 2.931352 0.000000 6 H 3.398121 2.157037 3.384795 3.904210 1.071711 7 H 2.834460 2.112672 3.188822 3.331132 1.079658 8 C 2.824376 2.478109 1.539676 2.508591 1.486261 9 H 3.731864 3.183208 2.173261 3.385726 2.095126 10 H 3.363773 3.223100 2.077120 2.905241 2.102697 11 H 3.356576 3.805947 1.078349 2.176311 3.512908 12 H 2.183517 1.078864 3.807999 3.419852 2.215884 13 C 3.023691 2.965996 2.200000 2.721021 3.359083 14 C 2.749869 2.200000 2.868947 3.088460 2.887943 15 C 4.340937 4.082579 2.918553 3.878815 4.036969 16 C 4.033837 3.118950 3.710436 4.317708 3.248929 17 O 4.744643 4.073171 3.682848 4.619609 3.910131 18 O 5.299282 5.229852 3.465924 4.545883 5.034792 19 O 4.811445 3.674362 4.704449 5.279431 3.708426 20 H 3.186518 3.540101 2.521878 2.696372 4.151397 21 H 2.850754 2.420151 3.634563 3.476965 3.515426 22 H 1.072630 2.181524 3.329333 2.108875 3.422822 23 H 2.132160 3.423579 2.188619 1.071260 3.982612 6 7 8 9 10 6 H 0.000000 7 H 1.725235 0.000000 8 C 2.139023 2.084992 0.000000 9 H 2.249369 2.806763 1.066082 0.000000 10 H 2.785954 2.167877 1.082019 1.715892 0.000000 11 H 4.231363 4.074056 2.206315 2.517110 2.463419 12 H 2.500162 2.592675 3.449821 4.059757 4.153771 13 C 3.707548 4.347755 2.908530 2.967917 3.885812 14 C 3.048366 3.898013 3.082882 3.223159 4.140247 15 C 4.131232 5.058487 3.320739 2.898775 4.234418 16 C 2.918036 4.306216 3.449279 3.141669 4.513579 17 O 3.655360 4.969434 3.564141 2.959128 4.548600 18 O 5.185918 5.976432 4.016432 3.500117 4.719807 19 O 3.078917 4.672609 4.183901 3.804517 5.193340 20 H 4.641450 5.050850 3.632804 3.830252 4.493044 21 H 3.693470 4.413182 3.953861 4.220892 4.966952 22 H 4.281592 3.613054 3.885426 4.803362 4.347572 23 H 4.971836 4.282015 3.472821 4.317214 3.707159 11 12 13 14 15 11 H 0.000000 12 H 4.879317 0.000000 13 C 2.644148 3.747519 0.000000 14 C 3.638817 2.686807 1.358253 0.000000 15 C 2.956548 4.848964 1.450893 2.379606 0.000000 16 C 4.325062 3.439551 2.204727 1.492544 2.286083 17 O 3.949088 4.629024 2.187898 2.345391 1.344195 18 O 3.059045 6.082183 2.541489 3.676565 1.337831 19 O 5.358129 3.714569 3.335448 2.445797 3.306717 20 H 2.784866 4.306598 1.056129 2.103851 2.089647 21 H 4.453336 2.564211 2.149697 1.057934 3.271386 22 H 4.251690 2.513770 3.805514 3.442349 5.206918 23 H 2.567783 4.300999 3.387096 3.919409 4.521571 16 17 18 19 20 16 C 0.000000 17 O 1.410151 0.000000 18 O 3.574519 2.385306 0.000000 19 O 1.135059 2.156823 4.515864 0.000000 20 H 3.147737 3.072726 2.799854 4.257023 0.000000 21 H 2.187950 3.213044 4.532914 2.863990 2.512082 22 H 4.809665 5.620849 6.166338 5.526824 3.766963 23 H 5.223470 5.432121 4.999266 6.229162 3.036254 21 22 23 21 H 0.000000 22 H 3.226489 0.000000 23 H 4.177776 2.425923 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 -2.405653 -0.084891 0.918736 2 6 0 -1.733527 -1.177834 0.276895 3 6 0 -1.117817 1.402470 -0.378855 4 6 0 -2.116858 1.224809 0.593485 5 6 0 -1.521479 -1.000750 -1.219038 6 1 0 -0.850109 -1.739453 -1.609096 7 1 0 -2.473451 -1.162753 -1.701910 8 6 0 -1.086687 0.385125 -1.534122 9 1 0 -0.132102 0.354626 -2.007798 10 1 0 -1.767246 0.809273 -2.260553 11 1 0 -0.759816 2.381729 -0.654035 12 1 0 -1.908264 -2.188631 0.611119 13 6 0 0.527654 0.647326 0.871018 14 6 0 0.277323 -0.679615 1.017342 15 6 0 1.726171 0.984381 0.126007 16 6 0 1.383224 -1.274253 0.210450 17 8 0 2.187820 -0.216938 -0.262028 18 8 0 2.258297 2.166621 -0.204055 19 8 0 1.743915 -2.317358 -0.054492 20 1 0 0.354912 1.320023 1.666662 21 1 0 0.034555 -1.157662 1.929351 22 1 0 -3.060963 -0.265893 1.748399 23 1 0 -2.551884 2.029536 1.150947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259047 0.8033116 0.6207687 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.2160600556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.538942761 A.U. after 17 cycles Convg = 0.5304D-08 -V/T = 2.0020 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 0.001362934 0.004353796 -0.008553292 2 6 0.005260767 -0.015446368 0.026984682 3 6 0.020942301 -0.005515496 -0.007381916 4 6 0.006616843 0.015434161 -0.019148895 5 6 -0.010012046 -0.010894870 -0.027873001 6 1 0.007054166 0.001662634 -0.003042952 7 1 -0.003645310 -0.000404746 -0.007489388 8 6 0.002640135 0.001302551 0.040002165 9 1 0.012246820 0.000587278 0.009728788 10 1 -0.000414263 0.003750235 0.002069853 11 1 0.000485299 -0.004759029 -0.003667374 12 1 0.001081152 -0.004340735 0.004967852 13 6 -0.057641284 -0.042855775 0.075884274 14 6 0.000063795 0.029711275 -0.038420105 15 6 0.027812596 0.025464378 0.135787686 16 6 -0.029998864 -0.033550848 0.070750135 17 8 0.016526188 0.018721529 0.023169693 18 8 -0.037450653 -0.013427810 -0.161181366 19 8 0.038655870 0.046928263 -0.113923714 20 1 -0.010724015 -0.007990424 0.005747250 21 1 0.001774735 -0.006788355 -0.002736733 22 1 0.003339767 -0.001579928 -0.003951994 23 1 0.004023067 -0.000361715 0.002278352 ------------------------------------------------------------------- Cartesian Forces: Max 0.161181366 RMS 0.036360962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165994445 RMS 0.018858124 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.17503013 RMS(Int)= 0.03619421 Iteration 2 RMS(Cart)= 0.07232210 RMS(Int)= 0.00199937 Iteration 3 RMS(Cart)= 0.00263104 RMS(Int)= 0.00000264 Iteration 4 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Update second derivatives using D2CorX and points 9 8 DE= 5.75D-03 DEPred=-2.78D-02 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.22D+00 DXMaxT set to 6.00D-01 ITU= -1 -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.57360. Iteration 1 RMS(Cart)= 0.07420779 RMS(Int)= 0.00537264 Iteration 2 RMS(Cart)= 0.00440004 RMS(Int)= 0.00446249 Iteration 3 RMS(Cart)= 0.00001182 RMS(Int)= 0.00446248 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00446248 Iteration 1 RMS(Cart)= 0.00107039 RMS(Int)= 0.00041337 Iteration 2 RMS(Cart)= 0.00028869 RMS(Int)= 0.00045224 Iteration 3 RMS(Cart)= 0.00007791 RMS(Int)= 0.00047447 Iteration 4 RMS(Cart)= 0.00002102 RMS(Int)= 0.00048117 Iteration 5 RMS(Cart)= 0.00000567 RMS(Int)= 0.00048302 Iteration 6 RMS(Cart)= 0.00000153 RMS(Int)= 0.00048352 Iteration 7 RMS(Cart)= 0.00000041 RMS(Int)= 0.00048366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71188 -0.01832 -0.02772 0.00000 -0.02671 2.68518 R2 2.52758 0.01948 0.02114 0.00000 0.10037 2.62795 R3 2.02988 -0.00023 -0.00219 0.00000 -0.00509 2.02479 R4 2.88484 -0.00174 -0.00144 0.00000 -0.00956 2.87528 R5 2.04863 -0.00834 0.00197 0.00000 -0.00790 2.04073 R6 4.15740 -0.02626 0.00000 0.00000 0.00000 4.15740 R7 2.67415 -0.00791 0.00528 0.00000 -0.01616 2.65800 R8 2.89895 -0.00364 -0.01083 0.00000 -0.00193 2.89701 R9 2.04887 -0.00781 0.00157 0.00000 -0.00952 2.03935 R10 4.15740 -0.02976 0.00000 0.00000 0.00000 4.15740 R11 2.02792 -0.00092 0.00036 0.00000 -0.00316 2.02475 R12 2.02082 0.00461 0.00796 0.00000 0.01239 2.03320 R13 2.03719 0.00435 0.00589 0.00000 0.00896 2.04615 R14 2.91227 0.01248 0.02031 0.00000 -0.08433 2.82794 R15 2.01658 0.00699 0.01269 0.00000 0.01071 2.02729 R16 2.04098 0.00339 0.00217 0.00000 0.00591 2.04689 R17 2.70675 -0.00936 0.03656 0.00000 -0.10179 2.60496 R18 2.75777 0.00354 0.04043 0.00000 0.02022 2.77799 R19 2.01153 0.00452 0.00503 0.00000 -0.01071 2.00082 R20 2.81535 -0.00117 -0.02119 0.00000 -0.01113 2.80422 R21 2.01063 0.00148 0.00948 0.00000 -0.00195 2.00869 R22 2.71180 -0.01393 -0.05334 0.00000 -0.22857 2.48323 R23 2.27328 -0.02797 -0.01016 0.00000 0.24469 2.51798 R24 2.62480 -0.01458 0.01309 0.00000 0.05510 2.67989 R25 2.40339 -0.11110 -0.09225 0.00000 -0.35069 2.05270 A1 2.09725 -0.00492 -0.02585 0.00000 -0.00603 2.09122 A2 2.04396 0.00546 0.02731 0.00000 0.08017 2.12413 A3 2.12209 -0.00038 0.00803 0.00000 -0.05564 2.06645 A4 2.02930 0.00253 0.00414 0.00000 -0.02409 2.00521 A5 2.03906 0.00008 0.00744 0.00000 0.06021 2.09927 A6 1.74432 -0.00745 0.00049 0.00000 -0.06705 1.67727 A7 2.07351 -0.00325 -0.03384 0.00000 -0.08593 1.98759 A8 1.73185 0.00699 0.00407 0.00000 0.02239 1.75424 A9 1.73658 0.00146 0.03327 0.00000 0.12641 1.86299 A10 2.05479 0.00014 -0.01255 0.00000 -0.02396 2.03084 A11 2.06279 0.00260 -0.00776 0.00000 0.05554 2.11832 A12 1.76082 -0.01256 -0.05624 0.00000 -0.15401 1.60681 A13 2.03896 -0.00317 -0.01340 0.00000 -0.07087 1.96809 A14 1.68067 0.01182 0.08301 0.00000 0.14965 1.83032 A15 1.74313 0.00175 0.03225 0.00000 0.08078 1.82391 A16 2.04427 0.00283 0.02058 0.00000 -0.01064 2.03363 A17 2.14648 -0.00476 -0.01350 0.00000 -0.05807 2.08841 A18 2.07689 0.00192 -0.00533 0.00000 0.07752 2.15441 A19 1.93327 0.00059 0.00273 0.00000 0.01262 1.94589 A20 1.87859 -0.00328 -0.02336 0.00000 -0.02460 1.85399 A21 1.94016 0.00166 0.00948 0.00000 0.00435 1.94451 A22 1.87494 -0.00109 -0.00058 0.00000 -0.01476 1.86018 A23 1.94905 -0.00262 -0.00417 0.00000 0.01001 1.95906 A24 1.88453 0.00472 0.01497 0.00000 0.00981 1.89434 A25 1.98050 -0.00486 -0.01654 0.00000 0.03801 2.01851 A26 1.93415 0.00124 -0.00112 0.00000 0.01772 1.95187 A27 1.85238 0.00095 0.00440 0.00000 -0.04354 1.80884 A28 1.92553 0.00114 0.01899 0.00000 -0.00249 1.92303 A29 1.89541 0.00382 -0.00409 0.00000 0.00606 1.90148 A30 1.87082 -0.00210 -0.00178 0.00000 -0.02247 1.84835 A31 1.87664 0.00409 -0.03010 0.00000 -0.07525 1.80139 A32 1.71795 0.00258 -0.06633 0.00000 0.04313 1.76108 A33 1.71361 -0.00390 0.07703 0.00000 0.02043 1.73404 A34 1.94515 -0.01299 -0.08124 0.00000 0.00419 1.94934 A35 2.12813 0.00482 -0.03524 0.00000 -0.05782 2.07031 A36 2.00766 0.00671 0.12478 0.00000 0.06549 2.07316 A37 1.85099 0.00296 0.00517 0.00000 0.06369 1.91468 A38 1.64597 0.00792 0.12339 0.00000 0.46530 2.11127 A39 1.76314 -0.00607 -0.02147 0.00000 -0.22818 1.53496 A40 1.82245 0.00162 0.04936 0.00000 -0.02091 1.80154 A41 2.18071 0.00041 -0.09219 0.00000 -0.09007 2.09064 A42 2.10105 -0.00410 -0.02304 0.00000 -0.07983 2.02123 A43 1.81047 0.01400 0.05450 0.00000 0.03558 1.84605 A44 2.34985 -0.00853 -0.05027 0.00000 -0.10649 2.24336 A45 2.11406 -0.00482 0.00051 0.00000 0.07969 2.19375 A46 1.88334 0.00780 -0.01588 0.00000 -0.00972 1.87362 A47 2.25946 0.00055 0.02423 0.00000 0.14580 2.40526 A48 2.13930 -0.00835 -0.00808 0.00000 -0.13714 2.00215 A49 1.95718 -0.01003 -0.00768 0.00000 -0.00585 1.95133 D1 -0.72515 -0.00144 0.01891 0.00000 0.03059 -0.69456 D2 2.96789 0.00073 0.06740 0.00000 0.14290 3.11079 D3 1.11705 0.00330 0.02527 0.00000 0.01376 1.13081 D4 2.62596 -0.00225 -0.05217 0.00000 -0.12139 2.50457 D5 0.03582 -0.00008 -0.00368 0.00000 -0.00909 0.02674 D6 -1.81503 0.00249 -0.04582 0.00000 -0.13822 -1.95325 D7 0.01557 -0.00080 -0.05382 0.00000 -0.08503 -0.06946 D8 -2.93529 -0.00102 -0.06461 0.00000 -0.15556 -3.09085 D9 2.93807 0.00072 0.02142 0.00000 0.07841 3.01648 D10 -0.01278 0.00050 0.01062 0.00000 0.00787 -0.00491 D11 2.86096 0.00188 0.03997 0.00000 0.11964 2.98059 D12 -1.37721 -0.00103 0.02728 0.00000 0.09433 -1.28288 D13 0.68324 0.00364 0.03632 0.00000 0.09372 0.77696 D14 -0.84341 0.00081 0.00578 0.00000 0.06142 -0.78200 D15 1.20160 -0.00211 -0.00691 0.00000 0.03612 1.23772 D16 -3.02113 0.00257 0.00213 0.00000 0.03550 -2.98563 D17 1.01131 0.00581 0.03578 0.00000 0.19179 1.20309 D18 -3.22687 0.00289 0.02309 0.00000 0.16648 -3.06038 D19 -1.16642 0.00756 0.03213 0.00000 0.16587 -1.00054 D20 -0.98107 -0.00208 0.12217 0.00000 0.30416 -0.67691 D21 -2.83724 -0.00681 0.01835 0.00000 0.06802 -2.76922 D22 1.31492 -0.00345 0.00986 0.00000 0.12013 1.43505 D23 1.09463 0.00051 0.12788 0.00000 0.26639 1.36103 D24 -0.76153 -0.00423 0.02406 0.00000 0.03025 -0.73128 D25 -2.89257 -0.00087 0.01557 0.00000 0.08237 -2.81020 D26 -3.06845 -0.00042 0.10340 0.00000 0.22433 -2.84412 D27 1.35857 -0.00516 -0.00043 0.00000 -0.01181 1.34676 D28 -0.77246 -0.00180 -0.00891 0.00000 0.04031 -0.73216 D29 0.67649 0.00345 0.04625 0.00000 0.02081 0.69730 D30 -2.64794 0.00290 0.05565 0.00000 0.07844 -2.56949 D31 -3.00033 0.00163 -0.01601 0.00000 -0.07424 -3.07457 D32 -0.04157 0.00108 -0.00661 0.00000 -0.01661 -0.05818 D33 -1.12357 -0.00314 -0.01423 0.00000 -0.05926 -1.18284 D34 1.83518 -0.00369 -0.00484 0.00000 -0.00163 1.83355 D35 -0.63198 -0.00099 0.01066 0.00000 0.08177 -0.55021 D36 -2.80959 0.00023 -0.00103 0.00000 0.03919 -2.77040 D37 1.44816 0.00155 -0.00083 0.00000 0.08126 1.52943 D38 3.03755 -0.00095 0.06999 0.00000 0.13108 -3.11455 D39 0.85993 0.00027 0.05830 0.00000 0.08850 0.94844 D40 -1.16550 0.00159 0.05850 0.00000 0.13058 -1.03492 D41 1.21499 -0.00869 -0.01130 0.00000 -0.02039 1.19460 D42 -0.96262 -0.00748 -0.02299 0.00000 -0.06297 -1.02559 D43 -2.98805 -0.00615 -0.02280 0.00000 -0.02090 -3.00895 D44 0.96001 0.00724 0.15002 0.00000 0.38024 1.34025 D45 -3.30294 -0.00460 0.03510 0.00000 0.37730 -2.92564 D46 -1.26153 0.00204 0.16510 0.00000 0.46372 -0.79780 D47 -1.13202 0.00671 0.15746 0.00000 0.41305 -0.71897 D48 0.88822 -0.00514 0.04254 0.00000 0.41011 1.29833 D49 -3.35355 0.00150 0.17254 0.00000 0.49653 -2.85702 D50 -3.20348 0.00655 0.13297 0.00000 0.41057 -2.79291 D51 -1.18324 -0.00529 0.01805 0.00000 0.40763 -0.77561 D52 0.85817 0.00135 0.14805 0.00000 0.49405 1.35222 D53 -0.04167 0.00059 -0.03071 0.00000 -0.13239 -0.17406 D54 2.14058 -0.00054 -0.03003 0.00000 -0.08008 2.06050 D55 -2.09699 -0.00019 -0.02374 0.00000 -0.10505 -2.20204 D56 -2.21048 0.00052 -0.03828 0.00000 -0.15995 -2.37044 D57 -0.02823 -0.00061 -0.03761 0.00000 -0.10764 -0.13587 D58 2.01738 -0.00026 -0.03131 0.00000 -0.13261 1.88477 D59 2.01518 0.00043 -0.04449 0.00000 -0.15386 1.86132 D60 -2.08575 -0.00070 -0.04381 0.00000 -0.10155 -2.18730 D61 -0.04014 -0.00035 -0.03752 0.00000 -0.12652 -0.16666 D62 0.03156 -0.00614 -0.17034 0.00000 -0.38542 -0.35386 D63 1.75765 0.00388 -0.01017 0.00000 0.16103 1.91868 D64 -1.99902 -0.00070 -0.09474 0.00000 -0.08745 -2.08647 D65 -1.83268 -0.00540 -0.05649 0.00000 -0.39924 -2.23192 D66 -0.10658 0.00463 0.10368 0.00000 0.14721 0.04062 D67 2.41992 0.00004 0.01911 0.00000 -0.10127 2.31865 D68 1.98422 -0.00516 -0.11432 0.00000 -0.44338 1.54085 D69 -2.57286 0.00486 0.04585 0.00000 0.10307 -2.46980 D70 -0.04636 0.00028 -0.03872 0.00000 -0.14541 -0.19176 D71 -1.86843 -0.00369 -0.04911 0.00000 -0.10658 -1.97501 D72 1.12550 0.00194 0.01520 0.00000 0.03444 1.15994 D73 0.09786 -0.00205 -0.12200 0.00000 -0.16885 -0.07098 D74 3.09179 0.00358 -0.05769 0.00000 -0.02783 3.06396 D75 2.61392 -0.00235 -0.13404 0.00000 -0.17563 2.43829 D76 -0.67533 0.00328 -0.06973 0.00000 -0.03461 -0.70995 D77 1.95475 0.00210 0.02290 0.00000 0.19355 2.14831 D78 -1.13700 0.00240 0.01648 0.00000 0.06568 -1.07132 D79 0.07328 -0.00358 -0.04774 0.00000 -0.07200 0.00128 D80 3.26471 -0.00328 -0.05416 0.00000 -0.19987 3.06484 D81 -2.48801 -0.00109 0.06838 0.00000 0.17018 -2.31783 D82 0.70342 -0.00079 0.06196 0.00000 0.04231 0.74573 D83 -0.04859 -0.00091 0.09494 0.00000 0.11892 0.07033 D84 -3.06758 -0.00489 0.04297 0.00000 0.00272 -3.06486 D85 -0.01498 0.00300 -0.02970 0.00000 -0.03280 -0.04778 D86 -3.20223 0.00299 -0.02292 0.00000 0.07052 -3.13171 Item Value Threshold Converged? Maximum Force 0.165994 0.000450 NO RMS Force 0.018667 0.000300 NO Maximum Displacement 0.290957 0.001800 NO RMS Displacement 0.072806 0.001200 NO Predicted change in Energy=-1.576814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281326 -0.924254 -0.576506 2 6 0 -1.547499 -0.033128 -1.405028 3 6 0 -1.309300 0.160420 1.304350 4 6 0 -2.201649 -0.806320 0.806843 5 6 0 -1.518416 1.410390 -0.924955 6 1 0 -0.824183 2.001752 -1.495872 7 1 0 -2.503447 1.814594 -1.121776 8 6 0 -1.255991 1.491730 0.546089 9 1 0 -0.340166 2.019284 0.730051 10 1 0 -2.036744 2.081626 1.010523 11 1 0 -1.139971 0.276258 2.363848 12 1 0 -1.581464 -0.135912 -2.479498 13 6 0 0.437836 -0.968032 0.587334 14 6 0 0.446476 -0.708665 -0.766502 15 6 0 1.526584 -0.265798 1.281987 16 6 0 1.637902 0.159135 -0.938197 17 8 0 2.225039 0.329395 0.341411 18 8 0 1.779735 -0.213567 2.589132 19 8 0 2.183336 0.625187 -1.753808 20 1 0 0.164105 -1.936426 0.916457 21 1 0 0.354369 -1.510402 -1.458310 22 1 0 -2.860910 -1.726510 -0.987019 23 1 0 -2.718677 -1.508503 1.429445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420935 0.000000 3 C 2.378859 2.726706 0.000000 4 C 1.390651 2.432717 1.406551 0.000000 5 C 2.480728 1.521532 2.564363 2.894778 0.000000 6 H 3.395587 2.161522 3.386309 3.883964 1.075925 7 H 2.801418 2.099558 3.169916 3.268003 1.082776 8 C 2.854560 2.493396 1.533033 2.498659 1.496480 9 H 3.760267 3.198220 2.173572 3.384532 2.120866 10 H 3.407902 3.247527 2.075222 2.899813 2.113125 11 H 3.374848 3.803448 1.079178 2.173338 3.499386 12 H 2.175470 1.079909 3.805179 3.410882 2.193542 13 C 2.958088 2.963968 2.200000 2.653529 3.430865 14 C 2.742896 2.200000 2.850699 3.081804 2.894184 15 C 4.288093 4.089520 2.867821 3.797057 4.117308 16 C 4.082267 3.225163 3.703379 4.326594 3.395314 17 O 4.766711 4.172950 3.667063 4.593695 4.097034 18 O 5.197938 5.201573 3.366403 4.402196 5.085651 19 O 4.870320 3.804492 4.665495 5.275817 3.873824 20 H 3.038678 3.455636 2.591938 2.624109 4.174069 21 H 2.840429 2.408792 3.632042 3.487101 3.510387 22 H 1.071472 2.183419 3.349384 2.121160 3.412665 23 H 2.134587 3.403325 2.187989 1.071453 3.937482 6 7 8 9 10 6 H 0.000000 7 H 1.730579 0.000000 8 C 2.148531 2.107643 0.000000 9 H 2.278007 2.854987 1.072796 0.000000 10 H 2.785445 2.199049 1.083167 1.720735 0.000000 11 H 4.239633 4.046618 2.189767 2.519349 2.427971 12 H 2.471963 2.549104 3.450989 4.060406 4.159928 13 C 3.840840 4.394907 2.986835 3.090261 3.950070 14 C 3.081058 3.898089 3.076204 3.209390 4.136414 15 C 4.287702 5.132958 3.372414 3.001831 4.275675 16 C 3.125396 4.463745 3.514759 3.186842 4.582194 17 O 3.933210 5.167718 3.675661 3.096295 4.656266 18 O 5.326846 6.019130 4.037041 3.596635 4.724979 19 O 3.317624 4.876483 4.227221 3.805407 5.250887 20 H 4.722847 5.033922 3.729089 3.992076 4.582284 21 H 3.704810 4.397267 3.952679 4.210699 4.971441 22 H 4.278682 3.561650 3.909380 4.830471 4.378507 23 H 4.946562 4.195000 3.452704 4.311815 3.678254 11 12 13 14 15 11 H 0.000000 12 H 4.880860 0.000000 13 C 2.682114 3.765030 0.000000 14 C 3.644993 2.715684 1.378483 0.000000 15 C 2.928269 4.881147 1.470050 2.357769 0.000000 16 C 4.316688 3.581476 2.244528 1.483932 2.263223 17 O 3.926368 4.760619 2.222136 2.338445 1.314069 18 O 2.969068 6.082326 2.525293 3.644582 1.332457 19 O 5.302943 3.908915 3.326569 2.402212 3.231290 20 H 2.948139 4.221536 1.058790 2.102255 2.186540 21 H 4.475946 2.584471 2.117969 1.062951 3.229916 22 H 4.266265 2.528730 3.733042 3.467482 5.150939 23 H 2.559452 4.296172 3.311319 3.934478 4.425867 16 17 18 19 20 16 C 0.000000 17 O 1.418138 0.000000 18 O 3.549799 2.354857 0.000000 19 O 1.086243 2.116406 4.441568 0.000000 20 H 3.162782 3.116419 2.894191 4.215385 0.000000 21 H 2.169177 3.181706 4.482771 2.827222 2.420168 22 H 4.878252 5.644320 6.050904 5.618084 3.580224 23 H 5.231302 5.385352 4.822597 6.222176 2.959174 21 22 23 21 H 0.000000 22 H 3.256813 0.000000 23 H 4.216959 2.430444 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 -2.357708 -0.056982 1.001133 2 6 0 -1.767453 -1.167801 0.340275 3 6 0 -1.086377 1.358614 -0.426725 4 6 0 -2.051280 1.235440 0.589236 5 6 0 -1.655501 -1.028542 -1.170730 6 1 0 -1.062835 -1.819109 -1.596602 7 1 0 -2.658274 -1.149629 -1.560844 8 6 0 -1.154502 0.327133 -1.558801 9 1 0 -0.219318 0.241612 -2.077461 10 1 0 -1.846483 0.768795 -2.265447 11 1 0 -0.744780 2.325548 -0.762844 12 1 0 -1.977952 -2.173644 0.672201 13 6 0 0.515680 0.638180 0.897807 14 6 0 0.302348 -0.723081 0.938731 15 6 0 1.705934 0.977962 0.104781 16 6 0 1.451912 -1.269830 0.176090 17 8 0 2.241986 -0.169830 -0.244503 18 8 0 2.170746 2.183819 -0.219718 19 8 0 1.857191 -2.244474 -0.080310 20 1 0 0.296901 1.211973 1.760324 21 1 0 0.095332 -1.197418 1.867177 22 1 0 -2.999306 -0.182652 1.850021 23 1 0 -2.460985 2.071849 1.118928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2391694 0.7914238 0.6188298 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.4058350907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.521876982 A.U. after 15 cycles Convg = 0.5476D-08 -V/T = 2.0015 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 -0.006592734 0.009932762 0.009930003 2 6 0.010155900 -0.007843123 0.017848779 3 6 0.015083806 -0.011646407 -0.004340511 4 6 -0.000027792 0.007902843 -0.028692864 5 6 -0.007646970 -0.007180843 -0.022314929 6 1 0.004781873 0.000195765 -0.001621772 7 1 -0.001841248 0.000151104 -0.004084315 8 6 0.007739629 0.002329305 0.028920838 9 1 0.008881242 -0.000916601 0.005965075 10 1 0.000167964 0.002803497 0.001742139 11 1 0.002340317 -0.007532404 -0.003842072 12 1 0.003799389 -0.007222573 0.005315753 13 6 -0.045999008 -0.004901053 0.040297456 14 6 -0.009474434 0.002883395 -0.025347509 15 6 0.012819503 -0.010237247 0.163749670 16 6 -0.109218036 -0.092685411 0.175095254 17 8 0.014863871 0.022860347 0.020281614 18 8 -0.027877959 -0.005129323 -0.154622335 19 8 0.120038734 0.112674425 -0.229869166 20 1 -0.004927553 -0.001214308 0.013067457 21 1 0.002877959 -0.001390149 -0.006048947 22 1 0.004789970 -0.002696674 -0.004421912 23 1 0.005265577 -0.001137327 0.002992294 ------------------------------------------------------------------- Cartesian Forces: Max 0.229869166 RMS 0.052853677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.281216201 RMS 0.026875028 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 8 ITU= 0 -1 -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.90073. Iteration 1 RMS(Cart)= 0.14755421 RMS(Int)= 0.01742217 Iteration 2 RMS(Cart)= 0.03108994 RMS(Int)= 0.00062285 Iteration 3 RMS(Cart)= 0.00062472 RMS(Int)= 0.00037750 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00037750 Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000931 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68518 -0.00847 -0.01947 0.00000 -0.01932 2.66585 R2 2.62795 -0.01058 -0.05721 0.00000 -0.05681 2.57114 R3 2.02479 0.00112 0.00115 0.00000 0.00115 2.02594 R4 2.87528 -0.00280 0.00635 0.00000 0.00654 2.88182 R5 2.04073 -0.00472 0.01022 0.00000 0.01022 2.05095 R6 4.15740 -0.02261 0.00000 0.00000 0.00000 4.15740 R7 2.65800 -0.00065 0.02285 0.00000 0.02307 2.68107 R8 2.89701 -0.00561 -0.01526 0.00000 -0.01547 2.88154 R9 2.03935 -0.00421 0.01103 0.00000 0.01103 2.05039 R10 4.15740 -0.03471 0.00000 0.00000 0.00000 4.15740 R11 2.02475 -0.00006 0.00342 0.00000 0.00342 2.02817 R12 2.03320 0.00405 0.00135 0.00000 0.00135 2.03455 R13 2.04615 0.00247 0.00118 0.00000 0.00118 2.04733 R14 2.82794 0.02656 0.10784 0.00000 0.10782 2.93576 R15 2.02729 0.00815 0.01028 0.00000 0.01028 2.03757 R16 2.04689 0.00215 -0.00191 0.00000 -0.00191 2.04498 R17 2.60496 0.02932 0.14910 0.00000 0.14812 2.75307 R18 2.77799 0.00032 0.04527 0.00000 0.04519 2.82319 R19 2.00082 0.00645 0.01754 0.00000 0.01754 2.01837 R20 2.80422 0.01796 -0.02325 0.00000 -0.02352 2.78071 R21 2.00869 0.00474 0.01664 0.00000 0.01664 2.02532 R22 2.48323 0.03720 0.12211 0.00000 0.12268 2.60591 R23 2.51798 -0.15718 -0.23635 0.00000 -0.23635 2.28163 R24 2.67989 0.03741 -0.02907 0.00000 -0.02855 2.65134 R25 2.05270 0.28122 0.17102 0.00000 0.17102 2.22372 A1 2.09122 0.00086 -0.03516 0.00000 -0.03520 2.05602 A2 2.12413 -0.00511 -0.02932 0.00000 -0.02928 2.09485 A3 2.06645 0.00405 0.06272 0.00000 0.06278 2.12923 A4 2.00521 0.00192 0.02820 0.00000 0.02810 2.03331 A5 2.09927 -0.00318 -0.04256 0.00000 -0.04243 2.05684 A6 1.67727 0.00729 0.06116 0.00000 0.06116 1.73843 A7 1.98759 0.00285 0.02426 0.00000 0.02421 2.01180 A8 1.75424 -0.00462 -0.01377 0.00000 -0.01348 1.74076 A9 1.86299 -0.00520 -0.06162 0.00000 -0.06176 1.80124 A10 2.03084 0.00181 0.00188 0.00000 0.00189 2.03273 A11 2.11832 0.00280 -0.06221 0.00000 -0.06215 2.05618 A12 1.60681 -0.00021 0.05040 0.00000 0.05015 1.65696 A13 1.96809 -0.00194 0.04279 0.00000 0.04279 2.01088 A14 1.83032 -0.00198 -0.00444 0.00000 -0.00435 1.82597 A15 1.82391 -0.00198 -0.02212 0.00000 -0.02211 1.80181 A16 2.03363 0.00578 0.04190 0.00000 0.04197 2.07560 A17 2.08841 0.00099 0.03110 0.00000 0.03114 2.11955 A18 2.15441 -0.00713 -0.07820 0.00000 -0.07822 2.07619 A19 1.94589 -0.00175 -0.00707 0.00000 -0.00718 1.93871 A20 1.85399 0.00018 -0.01452 0.00000 -0.01462 1.83937 A21 1.94451 -0.00116 0.01097 0.00000 0.01133 1.95584 A22 1.86018 0.00002 0.01239 0.00000 0.01244 1.87262 A23 1.95906 0.00194 -0.01556 0.00000 -0.01576 1.94331 A24 1.89434 0.00082 0.01468 0.00000 0.01466 1.90900 A25 2.01851 -0.00745 -0.06021 0.00000 -0.06022 1.95829 A26 1.95187 -0.00262 -0.01772 0.00000 -0.01771 1.93416 A27 1.80884 0.00299 0.04613 0.00000 0.04618 1.85502 A28 1.92303 0.00791 0.03207 0.00000 0.03213 1.95516 A29 1.90148 0.00061 -0.01189 0.00000 -0.01187 1.88960 A30 1.84835 -0.00130 0.01744 0.00000 0.01743 1.86578 A31 1.80139 0.00684 0.02051 0.00000 0.02150 1.82289 A32 1.76108 -0.00622 -0.14300 0.00000 -0.14224 1.61883 A33 1.73404 -0.00064 0.10256 0.00000 0.10202 1.83605 A34 1.94934 -0.00753 -0.13134 0.00000 -0.13182 1.81752 A35 2.07031 0.00165 -0.00326 0.00000 -0.00288 2.06743 A36 2.07316 0.00595 0.13696 0.00000 0.13698 2.21013 A37 1.91468 -0.01086 -0.04925 0.00000 -0.04957 1.86511 A38 2.11127 -0.00981 -0.22535 0.00000 -0.22535 1.88592 A39 1.53496 0.00607 0.17181 0.00000 0.17150 1.70646 A40 1.80154 0.01806 0.09634 0.00000 0.09727 1.89881 A41 2.09064 -0.00367 -0.06363 0.00000 -0.06327 2.02737 A42 2.02123 -0.00473 0.03571 0.00000 0.03471 2.05594 A43 1.84605 0.00599 0.05354 0.00000 0.05323 1.89928 A44 2.24336 -0.00017 0.01698 0.00000 0.01716 2.26052 A45 2.19375 -0.00585 -0.07098 0.00000 -0.07083 2.12293 A46 1.87362 -0.01696 -0.01618 0.00000 -0.01657 1.85705 A47 2.40526 -0.02126 -0.09328 0.00000 -0.09287 2.31239 A48 2.00215 0.03833 0.11083 0.00000 0.11128 2.11344 A49 1.95133 0.00084 -0.00679 0.00000 -0.00649 1.94484 D1 -0.69456 -0.00074 0.00215 0.00000 0.00228 -0.69228 D2 3.11079 -0.00433 -0.02286 0.00000 -0.02272 3.08808 D3 1.13081 -0.00180 0.02728 0.00000 0.02741 1.15822 D4 2.50457 0.00333 0.02742 0.00000 0.02747 2.53204 D5 0.02674 -0.00026 0.00241 0.00000 0.00247 0.02921 D6 -1.95325 0.00227 0.05255 0.00000 0.05260 -1.90065 D7 -0.06946 0.00043 -0.00792 0.00000 -0.00800 -0.07747 D8 -3.09085 0.00410 0.03867 0.00000 0.03838 -3.05247 D9 3.01648 -0.00380 -0.03700 0.00000 -0.03681 2.97967 D10 -0.00491 -0.00013 0.00959 0.00000 0.00957 0.00466 D11 2.98059 0.00002 -0.04499 0.00000 -0.04489 2.93570 D12 -1.28288 -0.00074 -0.04213 0.00000 -0.04208 -1.32496 D13 0.77696 -0.00028 -0.02738 0.00000 -0.02722 0.74974 D14 -0.78200 0.00107 -0.04624 0.00000 -0.04622 -0.82821 D15 1.23772 0.00030 -0.04338 0.00000 -0.04341 1.19430 D16 -2.98563 0.00076 -0.02863 0.00000 -0.02854 -3.01417 D17 1.20309 -0.00647 -0.11656 0.00000 -0.11650 1.08659 D18 -3.06038 -0.00723 -0.11370 0.00000 -0.11369 3.10911 D19 -1.00054 -0.00677 -0.09895 0.00000 -0.09882 -1.09937 D20 -0.67691 0.00353 -0.08212 0.00000 -0.08248 -0.75938 D21 -2.76922 -0.00440 -0.03245 0.00000 -0.03096 -2.80017 D22 1.43505 0.00011 -0.09272 0.00000 -0.09272 1.34234 D23 1.36103 0.00645 -0.03913 0.00000 -0.03959 1.32144 D24 -0.73128 -0.00148 0.01053 0.00000 0.01194 -0.71935 D25 -2.81020 0.00303 -0.04973 0.00000 -0.04982 -2.86002 D26 -2.84412 0.00557 -0.03970 0.00000 -0.04035 -2.88446 D27 1.34676 -0.00236 0.00997 0.00000 0.01118 1.35793 D28 -0.73216 0.00215 -0.05030 0.00000 -0.05059 -0.78274 D29 0.69730 -0.00005 0.05388 0.00000 0.05378 0.75108 D30 -2.56949 -0.00321 0.01673 0.00000 0.01659 -2.55291 D31 -3.07457 0.00378 0.04173 0.00000 0.04163 -3.03294 D32 -0.05818 0.00062 0.00458 0.00000 0.00444 -0.05375 D33 -1.18284 0.00195 0.03103 0.00000 0.03104 -1.15180 D34 1.83355 -0.00120 -0.00613 0.00000 -0.00616 1.82739 D35 -0.55021 0.00436 -0.05691 0.00000 -0.05696 -0.60718 D36 -2.77040 0.00206 -0.03692 0.00000 -0.03674 -2.80715 D37 1.52943 0.00309 -0.07450 0.00000 -0.07435 1.45507 D38 -3.11455 -0.00070 -0.00817 0.00000 -0.00840 -3.12296 D39 0.94844 -0.00300 0.01183 0.00000 0.01182 0.96026 D40 -1.03492 -0.00197 -0.02576 0.00000 -0.02579 -1.06071 D41 1.19460 0.00367 0.00062 0.00000 0.00030 1.19490 D42 -1.02559 0.00137 0.02062 0.00000 0.02052 -1.00507 D43 -3.00895 0.00240 -0.01697 0.00000 -0.01709 -3.02604 D44 1.34025 -0.00346 -0.10691 0.00000 -0.10693 1.23333 D45 -2.92564 -0.01153 -0.28472 0.00000 -0.28536 3.07219 D46 -0.79780 -0.00736 -0.15843 0.00000 -0.15819 -0.95599 D47 -0.71897 -0.00493 -0.12478 0.00000 -0.12469 -0.84365 D48 1.29833 -0.01301 -0.30259 0.00000 -0.30312 0.99521 D49 -2.85702 -0.00883 -0.17630 0.00000 -0.17595 -3.03296 D50 -2.79291 -0.00099 -0.16101 0.00000 -0.16096 -2.95387 D51 -0.77561 -0.00907 -0.33882 0.00000 -0.33939 -1.11501 D52 1.35222 -0.00489 -0.21252 0.00000 -0.21222 1.14000 D53 -0.17406 -0.00060 0.07103 0.00000 0.07100 -0.10306 D54 2.06050 -0.00342 0.02497 0.00000 0.02496 2.08546 D55 -2.20204 -0.00021 0.05734 0.00000 0.05734 -2.14471 D56 -2.37044 0.00114 0.08396 0.00000 0.08394 -2.28649 D57 -0.13587 -0.00168 0.03790 0.00000 0.03790 -0.09798 D58 1.88477 0.00153 0.07028 0.00000 0.07028 1.95505 D59 1.86132 -0.00055 0.06873 0.00000 0.06876 1.93008 D60 -2.18730 -0.00338 0.02267 0.00000 0.02271 -2.16458 D61 -0.16666 -0.00017 0.05505 0.00000 0.05510 -0.11156 D62 -0.35386 -0.00440 0.07967 0.00000 0.07995 -0.27391 D63 1.91868 -0.01099 -0.16101 0.00000 -0.16034 1.75834 D64 -2.08647 -0.00332 -0.07000 0.00000 -0.06958 -2.15605 D65 -2.23192 0.00213 0.27089 0.00000 0.27094 -1.96098 D66 0.04062 -0.00446 0.03021 0.00000 0.03065 0.07127 D67 2.31865 0.00320 0.12122 0.00000 0.12142 2.44007 D68 1.54085 0.00000 0.21985 0.00000 0.22001 1.76086 D69 -2.46980 -0.00659 -0.02083 0.00000 -0.02028 -2.49008 D70 -0.19176 0.00108 0.07018 0.00000 0.07048 -0.12128 D71 -1.97501 0.00384 0.01888 0.00000 0.02008 -1.95493 D72 1.15994 -0.00104 -0.00715 0.00000 -0.00605 1.15389 D73 -0.07098 0.00596 -0.03949 0.00000 -0.04014 -0.11113 D74 3.06396 0.00107 -0.06552 0.00000 -0.06627 2.99769 D75 2.43829 0.00636 -0.05229 0.00000 -0.05211 2.38619 D76 -0.70995 0.00147 -0.07832 0.00000 -0.07823 -0.78818 D77 2.14831 -0.00349 -0.13838 0.00000 -0.13841 2.00990 D78 -1.07132 0.00042 -0.03328 0.00000 -0.03308 -1.10440 D79 0.00128 0.00200 -0.01012 0.00000 -0.01025 -0.00897 D80 3.06484 0.00592 0.09498 0.00000 0.09508 -3.12327 D81 -2.31783 -0.00526 -0.04591 0.00000 -0.04555 -2.36338 D82 0.74573 -0.00135 0.05920 0.00000 0.05978 0.80551 D83 0.07033 -0.00384 0.04196 0.00000 0.04223 0.11256 D84 -3.06486 0.00084 0.06503 0.00000 0.06552 -2.99934 D85 -0.04778 0.00195 -0.01709 0.00000 -0.01734 -0.06512 D86 -3.13171 0.00143 -0.09952 0.00000 -0.09850 3.05298 Item Value Threshold Converged? Maximum Force 0.281216 0.000450 NO RMS Force 0.026835 0.000300 NO Maximum Displacement 0.858450 0.001800 NO RMS Displacement 0.172739 0.001200 NO Predicted change in Energy=-1.121104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322328 -0.891069 -0.616002 2 6 0 -1.480287 -0.040013 -1.362172 3 6 0 -1.333181 0.076217 1.337761 4 6 0 -2.279821 -0.795628 0.740568 5 6 0 -1.335271 1.390343 -0.853579 6 1 0 -0.529171 1.899352 -1.353838 7 1 0 -2.254852 1.889807 -1.134050 8 6 0 -1.168153 1.446697 0.689916 9 1 0 -0.232121 1.897061 0.979060 10 1 0 -1.955207 2.070003 1.093765 11 1 0 -1.243770 0.062270 2.418998 12 1 0 -1.476042 -0.150455 -2.441845 13 6 0 0.424121 -1.067866 0.672207 14 6 0 0.477866 -0.846972 -0.766809 15 6 0 1.379110 -0.064216 1.231326 16 6 0 1.497899 0.174579 -1.051832 17 8 0 2.029194 0.560646 0.187995 18 8 0 1.587544 0.240705 2.380830 19 8 0 1.867012 0.671756 -2.052478 20 1 0 0.262759 -2.061621 1.028850 21 1 0 0.465253 -1.725534 -1.380510 22 1 0 -2.910962 -1.635341 -1.114925 23 1 0 -2.833952 -1.468467 1.366764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410709 0.000000 3 C 2.394002 2.706435 0.000000 4 C 1.360587 2.373125 1.418760 0.000000 5 C 2.497111 1.524996 2.555172 2.865649 0.000000 6 H 3.397980 2.160052 3.348875 3.835913 1.076637 7 H 2.829522 2.091936 3.201319 3.275115 1.083401 8 C 2.915937 2.553193 1.524846 2.503276 1.553538 9 H 3.832344 3.285048 2.157887 3.391243 2.198242 10 H 3.438899 3.272513 2.102769 2.905506 2.153696 11 H 3.359073 3.789941 1.085017 2.150935 3.532975 12 H 2.144391 1.085315 3.789091 3.345155 2.217309 13 C 3.038704 2.970176 2.200000 2.718471 3.386189 14 C 2.804599 2.200000 2.925984 3.143192 2.881071 15 C 4.218644 3.860436 2.718009 3.763453 3.718929 16 C 3.989949 3.001991 3.706056 4.292455 3.089375 17 O 4.657213 3.883331 3.586391 4.551090 3.618410 18 O 5.054604 4.847726 3.105750 4.326772 4.508427 19 O 4.696430 3.491067 4.699960 5.210618 3.494044 20 H 3.280001 3.583587 2.685666 2.854918 4.244207 21 H 3.008557 2.574188 3.724201 3.591535 3.637063 22 H 1.072080 2.157089 3.381493 2.132208 3.421383 23 H 2.127559 3.364518 2.153881 1.073264 3.917749 6 7 8 9 10 6 H 0.000000 7 H 1.739648 0.000000 8 C 2.188635 2.168897 0.000000 9 H 2.351735 2.925189 1.078234 0.000000 10 H 2.837863 2.255087 1.082155 1.735538 0.000000 11 H 4.256738 4.121448 2.216322 2.542305 2.508661 12 H 2.506398 2.545494 3.528967 4.176392 4.202448 13 C 3.717258 4.380330 2.976353 3.052148 3.960447 14 C 2.983458 3.884916 3.176844 3.328942 4.229696 15 C 3.765662 4.755933 3.010736 2.550747 3.961248 16 C 2.678630 4.126974 3.429257 3.175600 4.485551 17 O 3.273318 4.676272 3.355598 2.743234 4.355919 18 O 4.602101 5.462411 3.450721 2.831900 4.189744 19 O 2.781507 4.395102 4.163350 3.885609 5.144249 20 H 4.689740 5.160454 3.804034 3.989806 4.689766 21 H 3.758907 4.531049 4.125254 4.379166 5.136805 22 H 4.268965 3.585737 3.974140 4.902941 4.418298 23 H 4.904681 4.226988 3.425082 4.271606 3.656158 11 12 13 14 15 11 H 0.000000 12 H 4.871037 0.000000 13 C 2.666524 3.761593 0.000000 14 C 3.733647 2.666203 1.456863 0.000000 15 C 2.882024 4.653119 1.493965 2.327551 0.000000 16 C 4.424481 3.298804 2.380962 1.471487 2.298684 17 O 3.992249 4.439414 2.337257 2.302098 1.378986 18 O 2.837188 5.726845 2.446488 3.510279 1.207386 19 O 5.481108 3.464628 3.540075 2.426769 3.400452 20 H 2.951789 4.326859 1.068073 2.178539 2.297142 21 H 4.533571 2.715867 2.155891 1.071755 3.227507 22 H 4.260285 2.454506 3.826049 3.496693 5.135956 23 H 2.445206 4.252831 3.355284 3.988299 4.442989 16 17 18 19 20 16 C 0.000000 17 O 1.403030 0.000000 18 O 3.434470 2.259634 0.000000 19 O 1.176742 2.249081 4.462973 0.000000 20 H 3.294754 3.271638 2.980539 4.420357 0.000000 21 H 2.187422 3.183196 4.390138 2.857178 2.441101 22 H 4.766324 5.561034 5.998034 5.388018 3.853569 23 H 5.226293 5.399720 4.847600 6.194419 3.171062 21 22 23 21 H 0.000000 22 H 3.387846 0.000000 23 H 4.300971 2.488485 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 -2.384058 -0.451507 0.793246 2 6 0 -1.497227 -1.319934 0.122823 3 6 0 -1.198219 1.342817 -0.258149 4 6 0 -2.261115 0.883594 0.561757 5 6 0 -1.176303 -0.977427 -1.328145 6 1 0 -0.348318 -1.562692 -1.690158 7 1 0 -2.051625 -1.273451 -1.893777 8 6 0 -0.923980 0.542553 -1.526820 9 1 0 0.068008 0.742449 -1.899095 10 1 0 -1.619008 0.907225 -2.271811 11 1 0 -1.054548 2.414556 -0.347566 12 1 0 -1.560888 -2.380285 0.345338 13 6 0 0.391952 0.735988 1.135806 14 6 0 0.393565 -0.719556 1.073852 15 6 0 1.475016 1.142617 0.190524 16 6 0 1.499116 -1.155887 0.206301 17 8 0 2.131944 0.011624 -0.246401 18 8 0 1.773975 2.242394 -0.208090 19 8 0 1.865813 -2.219112 -0.139830 20 1 0 0.145794 1.205615 2.062972 21 1 0 0.256674 -1.232277 2.005000 22 1 0 -3.072886 -0.841615 1.516216 23 1 0 -2.849537 1.601676 1.100285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2105940 0.8642657 0.6650324 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.8279914594 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.589621726 A.U. after 16 cycles Convg = 0.6654D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004114142 0.007120009 0.001975194 2 6 0.031748318 -0.010170021 -0.001509883 3 6 0.014706541 -0.022374666 -0.004246557 4 6 0.000319300 -0.003097611 0.001184275 5 6 0.000119577 -0.003743299 -0.002081356 6 1 0.002506621 0.000100361 -0.001926957 7 1 -0.000166904 0.002500556 0.000635240 8 6 0.004228459 -0.004522581 -0.000734715 9 1 0.001909195 0.001069133 -0.000335581 10 1 -0.000108540 0.000550435 0.002541231 11 1 0.003951417 -0.001180602 -0.008614829 12 1 0.003330598 0.000149150 0.008278289 13 6 -0.020870436 0.049542717 -0.030874727 14 6 -0.040832774 -0.019855040 0.012202459 15 6 0.010296326 -0.011435975 0.039205468 16 6 -0.007561326 -0.006175858 0.027146164 17 8 -0.007583488 0.008462948 -0.001342305 18 8 -0.001688830 -0.005348224 -0.021743340 19 8 0.008458443 0.009405458 -0.025243630 20 1 0.000338961 0.007267069 0.013164196 21 1 -0.002060767 0.006441784 -0.007758227 22 1 0.001792677 -0.002344381 0.001581020 23 1 0.001280774 -0.002361362 -0.001501428 ------------------------------------------------------------------- Cartesian Forces: Max 0.049542717 RMS 0.013530841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037467620 RMS 0.005984902 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 12 ITU= 0 0 -1 -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.36089 0.00308 0.00684 0.00771 0.01318 Eigenvalues --- 0.01512 0.01628 0.01754 0.02017 0.02187 Eigenvalues --- 0.02232 0.03110 0.03415 0.03487 0.03618 Eigenvalues --- 0.04020 0.04410 0.04567 0.04603 0.04914 Eigenvalues --- 0.05043 0.05521 0.05585 0.06552 0.07245 Eigenvalues --- 0.07568 0.08500 0.08773 0.09438 0.09734 Eigenvalues --- 0.10233 0.11241 0.11914 0.12462 0.13530 Eigenvalues --- 0.13784 0.14837 0.16021 0.17536 0.19781 Eigenvalues --- 0.20958 0.28566 0.28932 0.29554 0.29865 Eigenvalues --- 0.30051 0.30488 0.31176 0.35029 0.38626 Eigenvalues --- 0.39376 0.39869 0.40803 0.40816 0.43830 Eigenvalues --- 0.44690 0.54628 0.65498 0.71862 0.82061 Eigenvalues --- 2.396021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.36112612D+00 EMin=-1.36088554D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.09D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.08D-02. Quartic linear search produced a step of -0.03610. Iteration 1 RMS(Cart)= 0.06061348 RMS(Int)= 0.01610663 Iteration 2 RMS(Cart)= 0.01539537 RMS(Int)= 0.00055288 Iteration 3 RMS(Cart)= 0.00023649 RMS(Int)= 0.00049525 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00049525 Iteration 1 RMS(Cart)= 0.00014016 RMS(Int)= 0.00005243 Iteration 2 RMS(Cart)= 0.00003652 RMS(Int)= 0.00005732 Iteration 3 RMS(Cart)= 0.00000974 RMS(Int)= 0.00006008 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00006090 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00006112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66585 0.00157 -0.00008 0.12795 0.12766 2.79351 R2 2.57114 -0.00258 -0.00024 -0.15377 -0.15500 2.41614 R3 2.02594 -0.00009 0.00000 0.00314 0.00315 2.02908 R4 2.88182 -0.00336 0.00002 0.00634 0.00652 2.88835 R5 2.05095 -0.00824 0.00004 0.02969 0.02973 2.08068 R6 4.15740 -0.03747 0.00000 0.00000 0.00000 4.15740 R7 2.68107 -0.00092 0.00008 0.06908 0.06845 2.74951 R8 2.88154 -0.00125 -0.00005 0.01863 0.01873 2.90027 R9 2.05039 -0.00824 0.00004 0.02732 0.02737 2.07775 R10 4.15740 -0.03698 0.00000 0.00000 0.00000 4.15740 R11 2.02817 -0.00006 0.00001 0.00553 0.00554 2.03371 R12 2.03455 0.00282 0.00001 -0.01297 -0.01297 2.02158 R13 2.04733 0.00113 0.00000 -0.01616 -0.01615 2.03118 R14 2.93576 -0.00014 0.00043 -0.04973 -0.04875 2.88701 R15 2.03757 0.00201 0.00004 -0.02406 -0.02402 2.01355 R16 2.04498 0.00134 -0.00001 -0.00917 -0.00918 2.03580 R17 2.75307 -0.01485 0.00063 0.12307 0.12469 2.87777 R18 2.82319 -0.00033 0.00018 -0.02598 -0.02596 2.79722 R19 2.01837 -0.00242 0.00007 -0.02093 -0.02086 1.99751 R20 2.78071 0.00358 -0.00008 0.02192 0.02232 2.80302 R21 2.02532 -0.00081 0.00007 -0.01457 -0.01450 2.01082 R22 2.60591 0.00098 0.00047 0.09973 0.09961 2.70552 R23 2.28163 -0.02234 -0.00094 0.06922 0.06828 2.34991 R24 2.65134 0.00097 -0.00013 0.14215 0.14166 2.79300 R25 2.22372 0.02809 0.00068 0.40267 0.40335 2.62707 A1 2.05602 0.00123 -0.00014 0.03211 0.03175 2.08776 A2 2.09485 0.00083 -0.00012 -0.02555 -0.02551 2.06934 A3 2.12923 -0.00234 0.00025 -0.00635 -0.00605 2.12317 A4 2.03331 0.00278 0.00012 -0.02333 -0.02190 2.01141 A5 2.05684 -0.00016 -0.00017 0.00337 0.00228 2.05911 A6 1.73843 -0.00135 0.00024 0.04772 0.04756 1.78600 A7 2.01180 -0.00077 0.00010 0.01965 0.01974 2.03154 A8 1.74076 -0.00310 -0.00007 -0.04364 -0.04481 1.69595 A9 1.80124 0.00150 -0.00024 -0.00562 -0.00492 1.79632 A10 2.03273 0.00342 0.00001 -0.00400 -0.00339 2.02934 A11 2.05618 -0.00037 -0.00025 -0.00110 -0.00173 2.05444 A12 1.65696 0.00254 0.00021 0.05588 0.05619 1.71315 A13 2.01088 -0.00042 0.00017 0.00926 0.00917 2.02005 A14 1.82597 -0.00655 -0.00002 -0.05834 -0.05814 1.76783 A15 1.80181 -0.00007 -0.00009 -0.00439 -0.00510 1.79671 A16 2.07560 -0.00362 0.00016 -0.00651 -0.00719 2.06841 A17 2.11955 0.00003 0.00012 0.02398 0.02453 2.14408 A18 2.07619 0.00335 -0.00031 -0.01668 -0.01665 2.05954 A19 1.93871 0.00007 -0.00002 -0.00801 -0.00765 1.93107 A20 1.83937 0.00237 -0.00005 0.01758 0.01727 1.85663 A21 1.95584 -0.00310 0.00003 -0.00980 -0.01022 1.94563 A22 1.87262 -0.00059 0.00005 0.00376 0.00386 1.87648 A23 1.94331 0.00101 -0.00005 0.02118 0.02109 1.96440 A24 1.90900 0.00042 0.00006 -0.02509 -0.02461 1.88439 A25 1.95829 0.00080 -0.00024 0.02377 0.02307 1.98136 A26 1.93416 -0.00017 -0.00007 -0.00989 -0.01017 1.92400 A27 1.85502 -0.00068 0.00018 -0.00525 -0.00460 1.85042 A28 1.95516 -0.00127 0.00013 0.00416 0.00466 1.95982 A29 1.88960 0.00153 -0.00005 -0.02019 -0.02030 1.86930 A30 1.86578 -0.00017 0.00007 0.00558 0.00555 1.87133 A31 1.82289 0.00281 0.00005 -0.01038 -0.01076 1.81213 A32 1.61883 0.00096 -0.00060 0.01491 0.01465 1.63348 A33 1.83605 -0.00356 0.00043 0.00609 0.00626 1.84232 A34 1.81752 0.00978 -0.00051 0.06576 0.06518 1.88270 A35 2.06743 -0.00017 -0.00003 -0.02748 -0.02691 2.04052 A36 2.21013 -0.00892 0.00054 -0.04174 -0.04157 2.16856 A37 1.86511 0.00550 -0.00018 -0.02042 -0.02077 1.84434 A38 1.88592 -0.00384 -0.00090 0.01863 0.01704 1.90296 A39 1.70646 -0.00323 0.00069 0.01499 0.01596 1.72241 A40 1.89881 -0.00464 0.00035 0.00479 0.00558 1.90439 A41 2.02737 0.00552 -0.00027 -0.00541 -0.00558 2.02178 A42 2.05594 0.00084 0.00018 -0.01084 -0.01081 2.04512 A43 1.89928 -0.00537 0.00022 -0.07596 -0.07631 1.82297 A44 2.26052 0.00467 0.00006 0.02365 0.02375 2.28427 A45 2.12293 0.00058 -0.00029 0.05136 0.05112 2.17405 A46 1.85705 0.00205 -0.00005 -0.06872 -0.06813 1.78892 A47 2.31239 -0.00362 -0.00039 0.01983 0.01911 2.33150 A48 2.11344 0.00159 0.00042 0.04911 0.04918 2.16262 A49 1.94484 -0.00112 -0.00004 0.07553 0.07485 2.01969 D1 -0.69228 -0.00100 0.00000 0.00624 0.00636 -0.68592 D2 3.08808 -0.00360 -0.00010 -0.00031 -0.00084 3.08723 D3 1.15822 -0.00448 0.00010 -0.02485 -0.02651 1.13171 D4 2.53204 0.00276 0.00011 0.00363 0.00418 2.53623 D5 0.02921 0.00015 0.00001 -0.00292 -0.00302 0.02620 D6 -1.90065 -0.00072 0.00021 -0.02745 -0.02868 -1.92933 D7 -0.07747 0.00154 -0.00003 0.00204 0.00157 -0.07590 D8 -3.05247 0.00290 0.00016 -0.00179 -0.00169 -3.05416 D9 2.97967 -0.00213 -0.00015 0.00379 0.00291 2.98258 D10 0.00466 -0.00077 0.00004 -0.00004 -0.00034 0.00432 D11 2.93570 -0.00169 -0.00018 0.00423 0.00415 2.93985 D12 -1.32496 -0.00103 -0.00017 0.01460 0.01461 -1.31035 D13 0.74974 -0.00073 -0.00011 -0.01011 -0.01003 0.73971 D14 -0.82821 0.00103 -0.00018 0.00518 0.00516 -0.82305 D15 1.19430 0.00169 -0.00017 0.01555 0.01562 1.20993 D16 -3.01417 0.00199 -0.00012 -0.00916 -0.00901 -3.02319 D17 1.08659 0.00075 -0.00047 -0.01899 -0.01938 1.06722 D18 3.10911 0.00142 -0.00045 -0.00862 -0.00892 3.10020 D19 -1.09937 0.00172 -0.00040 -0.03334 -0.03355 -1.13292 D20 -0.75938 -0.00402 -0.00031 0.05174 0.05092 -0.70846 D21 -2.80017 0.00048 -0.00018 0.04734 0.04682 -2.75335 D22 1.34234 0.00249 -0.00037 0.04541 0.04453 1.38687 D23 1.32144 -0.00238 -0.00014 0.02837 0.02736 1.34880 D24 -0.71935 0.00212 -0.00001 0.02398 0.02326 -0.69609 D25 -2.86002 0.00413 -0.00019 0.02204 0.02097 -2.83906 D26 -2.88446 -0.00385 -0.00013 0.03186 0.03139 -2.85308 D27 1.35793 0.00065 0.00000 0.02746 0.02729 1.38522 D28 -0.78274 0.00266 -0.00019 0.02553 0.02500 -0.75775 D29 0.75108 -0.00231 0.00022 -0.01947 -0.01883 0.73226 D30 -2.55291 -0.00393 0.00007 -0.01183 -0.01178 -2.56468 D31 -3.03294 0.00161 0.00017 -0.00969 -0.00921 -3.04216 D32 -0.05375 -0.00002 0.00002 -0.00204 -0.00216 -0.05591 D33 -1.15180 0.00290 0.00012 0.01744 0.01768 -1.13412 D34 1.82739 0.00127 -0.00002 0.02508 0.02473 1.85213 D35 -0.60718 0.00017 -0.00022 0.02012 0.02002 -0.58715 D36 -2.80715 0.00137 -0.00015 0.00410 0.00400 -2.80314 D37 1.45507 0.00204 -0.00030 0.00547 0.00511 1.46018 D38 -3.12296 -0.00362 -0.00002 0.01424 0.01450 -3.10846 D39 0.96026 -0.00241 0.00005 -0.00178 -0.00153 0.95873 D40 -1.06071 -0.00174 -0.00010 -0.00041 -0.00042 -1.06113 D41 1.19490 0.00073 0.00001 0.05119 0.05164 1.24654 D42 -1.00507 0.00193 0.00009 0.03516 0.03562 -0.96945 D43 -3.02604 0.00260 -0.00006 0.03653 0.03673 -2.98931 D44 1.23333 -0.00423 -0.00042 -0.01113 -0.01139 1.22193 D45 3.07219 0.00654 -0.00111 0.06017 0.05906 3.13125 D46 -0.95599 -0.00367 -0.00064 0.02286 0.02189 -0.93410 D47 -0.84365 -0.00715 -0.00050 -0.01203 -0.01112 -0.85477 D48 0.99521 0.00363 -0.00119 0.05927 0.05934 1.05455 D49 -3.03296 -0.00659 -0.00071 0.02197 0.02216 -3.01081 D50 -2.95387 -0.00382 -0.00064 0.00466 0.00437 -2.94950 D51 -1.11501 0.00695 -0.00133 0.07596 0.07482 -1.04018 D52 1.14000 -0.00327 -0.00086 0.03865 0.03765 1.17765 D53 -0.10306 -0.00010 0.00028 -0.01960 -0.01917 -0.12223 D54 2.08546 -0.00070 0.00010 -0.01085 -0.01059 2.07487 D55 -2.14471 -0.00069 0.00023 -0.01427 -0.01384 -2.15854 D56 -2.28649 0.00139 0.00033 -0.01785 -0.01740 -2.30389 D57 -0.09798 0.00079 0.00015 -0.00910 -0.00882 -0.10679 D58 1.95505 0.00081 0.00028 -0.01253 -0.01206 1.94298 D59 1.93008 0.00124 0.00027 -0.01953 -0.01910 1.91099 D60 -2.16458 0.00064 0.00009 -0.01077 -0.01051 -2.17510 D61 -0.11156 0.00066 0.00022 -0.01420 -0.01376 -0.12532 D62 -0.27391 0.00465 0.00031 0.00133 0.00143 -0.27248 D63 1.75834 0.00071 -0.00066 0.01475 0.01311 1.77144 D64 -2.15605 0.00255 -0.00029 -0.00173 -0.00260 -2.15865 D65 -1.96098 0.00000 0.00108 -0.03068 -0.02998 -1.99095 D66 0.07127 -0.00394 0.00010 -0.01725 -0.01830 0.05297 D67 2.44007 -0.00209 0.00048 -0.03374 -0.03401 2.40606 D68 1.76086 0.00210 0.00087 -0.01395 -0.01285 1.74801 D69 -2.49008 -0.00184 -0.00010 -0.00052 -0.00117 -2.49125 D70 -0.12128 0.00001 0.00027 -0.01701 -0.01688 -0.13816 D71 -1.95493 0.00098 0.00003 0.01663 0.01528 -1.93965 D72 1.15389 -0.00346 -0.00007 -0.01657 -0.01730 1.13658 D73 -0.11113 0.00533 -0.00013 0.01787 0.01759 -0.09354 D74 2.99769 0.00089 -0.00023 -0.01533 -0.01500 2.98269 D75 2.38619 0.00783 -0.00021 0.01083 0.00988 2.39606 D76 -0.78818 0.00340 -0.00031 -0.02238 -0.02271 -0.81089 D77 2.00990 0.00346 -0.00055 0.00804 0.00643 2.01633 D78 -1.10440 0.00264 -0.00014 -0.00205 -0.00241 -1.10681 D79 -0.00897 0.00146 -0.00004 0.01967 0.01888 0.00991 D80 -3.12327 0.00064 0.00037 0.00958 0.01003 -3.11323 D81 -2.36338 -0.00272 -0.00020 0.03356 0.03205 -2.33133 D82 0.80551 -0.00354 0.00021 0.02347 0.02320 0.82871 D83 0.11256 -0.00551 0.00016 -0.00385 -0.00361 0.10895 D84 -2.99934 -0.00159 0.00024 0.02659 0.02670 -2.97264 D85 -0.06512 0.00222 -0.00006 -0.01056 -0.01067 -0.07579 D86 3.05298 0.00282 -0.00043 -0.00213 -0.00327 3.04970 Item Value Threshold Converged? Maximum Force 0.028093 0.000450 NO RMS Force 0.004282 0.000300 NO Maximum Displacement 0.415156 0.001800 NO RMS Displacement 0.069407 0.001200 NO Predicted change in Energy=-2.580841D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388748 -0.905526 -0.543590 2 6 0 -1.493542 -0.062822 -1.364394 3 6 0 -1.351414 0.055448 1.334735 4 6 0 -2.350158 -0.813501 0.731075 5 6 0 -1.306015 1.369086 -0.863773 6 1 0 -0.503046 1.848184 -1.383506 7 1 0 -2.210038 1.896521 -1.108442 8 6 0 -1.130768 1.412790 0.653253 9 1 0 -0.188805 1.820219 0.939689 10 1 0 -1.892882 2.067790 1.041485 11 1 0 -1.266157 0.052031 2.430918 12 1 0 -1.511763 -0.201136 -2.456567 13 6 0 0.444687 -1.043520 0.697323 14 6 0 0.498489 -0.811773 -0.806826 15 6 0 1.372456 -0.084526 1.338142 16 6 0 1.508294 0.234049 -1.101300 17 8 0 2.022576 0.569646 0.243079 18 8 0 1.550150 0.199530 2.535671 19 8 0 1.940817 0.846093 -2.272169 20 1 0 0.298840 -2.038429 1.023222 21 1 0 0.515680 -1.687721 -1.410721 22 1 0 -3.002829 -1.634846 -1.037477 23 1 0 -2.920181 -1.455328 1.380173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478263 0.000000 3 C 2.351093 2.705455 0.000000 4 C 1.278566 2.385016 1.454980 0.000000 5 C 2.539427 1.528447 2.561473 2.897837 0.000000 6 H 3.441548 2.152532 3.364887 3.868830 1.069774 7 H 2.863995 2.101881 3.177405 3.278365 1.074853 8 C 2.896469 2.525853 1.534757 2.539555 1.527739 9 H 3.803887 3.249152 2.149916 3.413422 2.168906 10 H 3.405724 3.238400 2.104449 2.933819 2.112488 11 H 3.320365 3.803852 1.099499 2.194008 3.548409 12 H 2.219177 1.101047 3.803356 3.352456 2.246091 13 C 3.096330 2.994859 2.200001 2.804497 3.364913 14 C 2.900727 2.199999 2.959814 3.237272 2.831187 15 C 4.285045 3.939304 2.727467 3.841587 3.759736 16 C 4.098367 3.027933 3.760864 4.398024 3.043857 17 O 4.717495 3.917534 3.583284 4.612162 3.597741 18 O 5.120343 4.954130 3.143578 4.415337 4.591487 19 O 4.980089 3.666743 4.947087 5.494197 3.577571 20 H 3.310815 3.579995 2.684157 2.933085 4.212773 21 H 3.130407 2.584456 3.749961 3.683012 3.600249 22 H 1.073744 2.203652 3.348381 2.056298 3.454412 23 H 2.070161 3.392199 2.178425 1.076195 3.951979 6 7 8 9 10 6 H 0.000000 7 H 1.729687 0.000000 8 C 2.175313 2.121883 0.000000 9 H 2.344518 2.878550 1.065523 0.000000 10 H 2.803649 2.179932 1.077296 1.724974 0.000000 11 H 4.284663 4.101234 2.242786 2.551654 2.527171 12 H 2.523625 2.589440 3.524329 4.167811 4.186842 13 C 3.686462 4.353412 2.918468 2.942967 3.906780 14 C 2.900173 3.842128 3.120094 3.232656 4.174541 15 C 3.828870 4.769128 2.996191 2.494865 3.922105 16 C 2.594333 4.073066 3.381204 3.092203 4.418386 17 O 3.264844 4.637049 3.289789 2.634275 4.267634 18 O 4.721612 5.504394 3.493253 2.863172 4.192548 19 O 2.786822 4.437032 4.279471 3.974952 5.212494 20 H 4.641241 5.130525 3.753873 3.890236 4.654569 21 H 3.679833 4.513059 4.072339 4.280931 5.091007 22 H 4.301181 3.619960 3.956168 4.874976 4.389029 23 H 4.938993 4.234666 3.457819 4.287616 3.685433 11 12 13 14 15 11 H 0.000000 12 H 4.900196 0.000000 13 C 2.670687 3.805828 0.000000 14 C 3.787231 2.671260 1.522848 0.000000 15 C 2.859211 4.767822 1.480228 2.427672 0.000000 16 C 4.495250 3.338694 2.449181 1.483295 2.463903 17 O 3.983758 4.513728 2.301820 2.309428 1.431698 18 O 2.822112 5.870118 2.479263 3.647055 1.243519 19 O 5.747543 3.612616 3.824517 2.641223 3.771397 20 H 2.966622 4.331611 1.057036 2.212153 2.251569 21 H 4.578195 2.722912 2.205422 1.064082 3.295534 22 H 4.229816 2.508510 3.904429 3.604147 5.214420 23 H 2.472244 4.275185 3.458064 4.109067 4.506395 16 17 18 19 20 16 C 0.000000 17 O 1.477994 0.000000 18 O 3.637376 2.369842 0.000000 19 O 1.390183 2.531715 4.866826 0.000000 20 H 3.337743 3.222102 2.976867 4.677195 0.000000 21 H 2.185000 3.178285 4.495092 3.032050 2.468621 22 H 4.883347 5.635096 6.071403 5.667377 3.912847 23 H 5.350056 5.461167 4.904854 6.501188 3.290823 21 22 23 21 H 0.000000 22 H 3.538645 0.000000 23 H 4.432633 2.425713 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 -2.446304 -0.472484 0.754735 2 6 0 -1.447287 -1.390471 0.167769 3 6 0 -1.279242 1.266486 -0.313717 4 6 0 -2.390240 0.776691 0.488001 5 6 0 -1.062991 -1.095124 -1.281795 6 1 0 -0.204004 -1.664990 -1.567824 7 1 0 -1.887075 -1.426161 -1.887278 8 6 0 -0.877205 0.402911 -1.517081 9 1 0 0.112920 0.643296 -1.828860 10 1 0 -1.540632 0.682419 -2.318523 11 1 0 -1.190780 2.353266 -0.455067 12 1 0 -1.488780 -2.452139 0.456635 13 6 0 0.346437 0.819402 1.099537 14 6 0 0.425384 -0.701389 1.094196 15 6 0 1.399642 1.332100 0.194565 16 6 0 1.567940 -1.125453 0.248678 17 8 0 2.128900 0.165583 -0.201894 18 8 0 1.619529 2.479860 -0.230449 19 8 0 2.075570 -2.364412 -0.125353 20 1 0 0.066775 1.280794 2.008509 21 1 0 0.319739 -1.174612 2.041386 22 1 0 -3.156672 -0.867444 1.456384 23 1 0 -3.040289 1.501301 0.946883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1286871 0.8519132 0.6261636 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.2872677604 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.511741442 A.U. after 18 cycles Convg = 0.6774D-08 -V/T = 2.0044 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 0.007954246 0.006098997 -0.107467315 2 6 0.034226983 -0.023689970 0.008949699 3 6 0.032494371 -0.027838481 -0.004243372 4 6 0.017279418 0.010947379 0.094312224 5 6 -0.007880887 -0.012394598 -0.011236884 6 1 0.006169694 0.002243331 -0.003723560 7 1 -0.005814232 0.004444246 -0.004525380 8 6 -0.006039131 -0.008543232 0.014022804 9 1 0.009228906 0.004624356 0.002190584 10 1 -0.001633149 0.003868589 0.006258034 11 1 0.002462565 -0.000063511 -0.018788719 12 1 0.001668244 0.001477907 0.019915594 13 6 -0.041264158 0.052636814 -0.033816063 14 6 -0.045035584 0.000891486 0.021303030 15 6 0.012661670 0.002485059 0.033289620 16 6 0.054040404 0.067023575 -0.077910896 17 8 -0.006231538 0.017992256 -0.025082179 18 8 -0.003012734 -0.013356793 -0.085894647 19 8 -0.060428439 -0.084676961 0.172717293 20 1 -0.001782343 -0.004306238 0.012684340 21 1 -0.000926876 -0.001277129 -0.008683522 22 1 0.001343241 0.000670445 -0.001653897 23 1 0.000519329 0.000742473 -0.002616787 ------------------------------------------------------------------- Cartesian Forces: Max 0.172717293 RMS 0.037815877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.201550501 RMS 0.021669972 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 13 12 ITU= 0 0 0 -1 -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00687 0.00771 0.01318 0.01509 Eigenvalues --- 0.01617 0.01755 0.01944 0.02174 0.02213 Eigenvalues --- 0.03119 0.03391 0.03507 0.03621 0.04021 Eigenvalues --- 0.04412 0.04576 0.04619 0.04910 0.05060 Eigenvalues --- 0.05537 0.05577 0.06530 0.07220 0.07545 Eigenvalues --- 0.08495 0.08753 0.09437 0.09770 0.10225 Eigenvalues --- 0.11250 0.11859 0.12455 0.13532 0.13660 Eigenvalues --- 0.14837 0.15812 0.17044 0.19674 0.20585 Eigenvalues --- 0.28044 0.28932 0.29548 0.29860 0.29922 Eigenvalues --- 0.30332 0.31051 0.34960 0.38531 0.39025 Eigenvalues --- 0.39676 0.40666 0.40816 0.40820 0.44358 Eigenvalues --- 0.45471 0.61987 0.68892 0.71862 0.82471 Eigenvalues --- 2.426601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.71440273D-02 EMin= 3.06557370D-03 Quartic linear search produced a step of -0.95288. Iteration 1 RMS(Cart)= 0.08137088 RMS(Int)= 0.01147874 Iteration 2 RMS(Cart)= 0.01167185 RMS(Int)= 0.00108706 Iteration 3 RMS(Cart)= 0.00003557 RMS(Int)= 0.00108632 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108632 Iteration 1 RMS(Cart)= 0.00022607 RMS(Int)= 0.00008753 Iteration 2 RMS(Cart)= 0.00006138 RMS(Int)= 0.00009582 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00010061 Iteration 4 RMS(Cart)= 0.00000457 RMS(Int)= 0.00010208 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00010249 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00010260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79351 -0.03151 -0.12164 -0.02916 -0.15089 2.64262 R2 2.41614 0.08153 0.14770 0.04849 0.19517 2.61131 R3 2.02908 -0.00046 -0.00300 -0.00027 -0.00327 2.02581 R4 2.88835 -0.00502 -0.00621 -0.00177 -0.00832 2.88003 R5 2.08068 -0.01997 -0.02833 -0.00612 -0.03444 2.04623 R6 4.15740 -0.04776 0.00000 0.00000 0.00000 4.15740 R7 2.74951 -0.01631 -0.06522 -0.03629 -0.10245 2.64706 R8 2.90027 -0.00567 -0.01785 0.00676 -0.01017 2.89010 R9 2.07775 -0.01854 -0.02608 -0.00570 -0.03178 2.04597 R10 4.15740 -0.04872 0.00000 0.00000 0.00000 4.15740 R11 2.03371 -0.00230 -0.00528 -0.00245 -0.00773 2.02598 R12 2.02158 0.00744 0.01236 -0.00325 0.00911 2.03069 R13 2.03118 0.00810 0.01539 -0.00135 0.01404 2.04522 R14 2.88701 0.01558 0.04646 -0.04262 0.00446 2.89146 R15 2.01355 0.01052 0.02289 -0.00475 0.01814 2.03169 R16 2.03580 0.00576 0.00875 -0.00046 0.00829 2.04408 R17 2.87777 -0.04232 -0.11882 -0.09441 -0.21266 2.66510 R18 2.79722 -0.00484 0.02474 -0.02768 -0.00365 2.79358 R19 1.99751 0.00821 0.01988 -0.00721 0.01267 2.01018 R20 2.80302 -0.01620 -0.02126 0.00892 -0.01139 2.79163 R21 2.01082 0.00596 0.01382 -0.01189 0.00193 2.01275 R22 2.70552 -0.02922 -0.09492 0.00407 -0.09166 2.61386 R23 2.34991 -0.08620 -0.06506 -0.05008 -0.11515 2.23476 R24 2.79300 -0.05708 -0.13499 -0.07607 -0.21085 2.58216 R25 2.62707 -0.20155 -0.38434 0.05514 -0.32920 2.29787 A1 2.08776 -0.00893 -0.03025 0.01340 -0.01666 2.07110 A2 2.06934 0.00231 0.02431 0.01376 0.03742 2.10676 A3 2.12317 0.00637 0.00577 -0.03022 -0.02496 2.09821 A4 2.01141 0.00808 0.02087 0.00166 0.02247 2.03388 A5 2.05911 -0.00397 -0.00217 0.02302 0.01938 2.07850 A6 1.78600 -0.00784 -0.04532 -0.03801 -0.08140 1.70459 A7 2.03154 -0.00285 -0.01881 -0.00129 -0.01946 2.01208 A8 1.69595 -0.00023 0.04270 0.00374 0.04535 1.74130 A9 1.79632 0.00631 0.00468 -0.00390 0.00096 1.79728 A10 2.02934 0.00470 0.00323 0.00950 0.01324 2.04258 A11 2.05444 0.00090 0.00165 0.02873 0.02902 2.08347 A12 1.71315 -0.00554 -0.05354 0.00106 -0.05414 1.65900 A13 2.02005 -0.00388 -0.00874 -0.00237 -0.01121 2.00885 A14 1.76783 -0.00046 0.05540 -0.02751 0.02714 1.79497 A15 1.79671 0.00338 0.00486 -0.03125 -0.02369 1.77303 A16 2.06841 -0.00857 0.00685 -0.01430 -0.00800 2.06041 A17 2.14408 0.00250 -0.02337 -0.01988 -0.04319 2.10088 A18 2.05954 0.00584 0.01586 0.03327 0.04943 2.10897 A19 1.93107 -0.00031 0.00729 0.00286 0.01018 1.94124 A20 1.85663 -0.00136 -0.01645 0.01131 -0.00445 1.85218 A21 1.94563 0.00139 0.00973 -0.00065 0.00802 1.95365 A22 1.87648 -0.00033 -0.00368 -0.00662 -0.01052 1.86596 A23 1.96440 -0.00585 -0.02010 0.00174 -0.01786 1.94654 A24 1.88439 0.00688 0.02345 -0.00867 0.01476 1.89915 A25 1.98136 0.00023 -0.02198 0.02023 -0.00145 1.97992 A26 1.92400 0.00016 0.00969 0.01008 0.02016 1.94416 A27 1.85042 -0.00089 0.00438 -0.01507 -0.01129 1.83913 A28 1.95982 -0.00489 -0.00444 -0.01638 -0.02132 1.93850 A29 1.86930 0.00696 0.01934 0.00743 0.02716 1.89646 A30 1.87133 -0.00115 -0.00529 -0.00807 -0.01311 1.85823 A31 1.81213 0.00693 0.01026 0.00128 0.01122 1.82335 A32 1.63348 0.00063 -0.01396 0.06242 0.04810 1.68159 A33 1.84232 -0.00391 -0.00597 -0.07906 -0.08379 1.75853 A34 1.88270 -0.00705 -0.06211 0.05960 -0.00372 1.87898 A35 2.04052 0.00444 0.02564 0.04668 0.07266 2.11318 A36 2.16856 0.00031 0.03961 -0.09086 -0.05109 2.11747 A37 1.84434 0.01443 0.01979 0.03863 0.05717 1.90151 A38 1.90296 -0.00152 -0.01624 -0.02321 -0.03720 1.86576 A39 1.72241 -0.00837 -0.01520 -0.07407 -0.09070 1.63171 A40 1.90439 -0.01798 -0.00532 -0.04600 -0.05155 1.85284 A41 2.02178 0.00894 0.00532 0.08265 0.08974 2.11152 A42 2.04512 0.00682 0.01030 0.01659 0.02283 2.06795 A43 1.82297 0.01929 0.07271 -0.03150 0.03945 1.86242 A44 2.28427 0.00355 -0.02263 0.04768 0.02613 2.31040 A45 2.17405 -0.02295 -0.04871 -0.01659 -0.06448 2.10956 A46 1.78892 0.03563 0.06492 0.03360 0.09899 1.88792 A47 2.33150 -0.01094 -0.01821 -0.03386 -0.05260 2.27890 A48 2.16262 -0.02469 -0.04686 0.00099 -0.04641 2.11621 A49 2.01969 -0.02911 -0.07132 -0.00451 -0.07727 1.94242 D1 -0.68592 -0.00299 -0.00606 0.00044 -0.00590 -0.69182 D2 3.08723 -0.00400 0.00080 -0.03476 -0.03520 3.05204 D3 1.13171 -0.00472 0.02526 -0.01524 0.00881 1.14052 D4 2.53623 0.00011 -0.00399 0.04421 0.04115 2.57738 D5 0.02620 -0.00090 0.00287 0.00901 0.01185 0.03805 D6 -1.92933 -0.00162 0.02733 0.02853 0.05586 -1.87347 D7 -0.07590 0.00114 -0.00150 0.02840 0.02662 -0.04928 D8 -3.05416 0.00229 0.00161 0.03192 0.03389 -3.02027 D9 2.98258 -0.00228 -0.00278 -0.01460 -0.01722 2.96536 D10 0.00432 -0.00113 0.00033 -0.01108 -0.00995 -0.00563 D11 2.93985 -0.00027 -0.00395 -0.01097 -0.01456 2.92529 D12 -1.31035 -0.00158 -0.01392 -0.01093 -0.02437 -1.33472 D13 0.73971 0.00661 0.00956 -0.01495 -0.00493 0.73478 D14 -0.82305 0.00023 -0.00492 0.03269 0.02738 -0.79567 D15 1.20993 -0.00109 -0.01489 0.03273 0.01757 1.22750 D16 -3.02319 0.00710 0.00859 0.02871 0.03701 -2.98618 D17 1.06722 0.00654 0.01847 0.02991 0.04773 1.11495 D18 3.10020 0.00522 0.00850 0.02995 0.03792 3.13812 D19 -1.13292 0.01341 0.03197 0.02594 0.05736 -1.07556 D20 -0.70846 -0.01355 -0.04852 -0.05084 -0.09956 -0.80802 D21 -2.75335 0.00050 -0.04462 -0.00628 -0.04996 -2.80331 D22 1.38687 -0.00235 -0.04243 0.02199 -0.02220 1.36467 D23 1.34880 -0.00712 -0.02607 -0.05772 -0.08475 1.26405 D24 -0.69609 0.00694 -0.02216 -0.01316 -0.03516 -0.73124 D25 -2.83906 0.00409 -0.01998 0.01511 -0.00739 -2.84645 D26 -2.85308 -0.00850 -0.02991 -0.05891 -0.08957 -2.94264 D27 1.38522 0.00555 -0.02600 -0.01435 -0.03997 1.34525 D28 -0.75775 0.00270 -0.02382 0.01392 -0.01221 -0.76995 D29 0.73226 0.00037 0.01794 -0.04854 -0.03027 0.70198 D30 -2.56468 -0.00095 0.01122 -0.05666 -0.04636 -2.61104 D31 -3.04216 0.00167 0.00878 0.00631 0.01740 -3.02476 D32 -0.05591 0.00035 0.00206 -0.00181 0.00131 -0.05460 D33 -1.13412 0.00259 -0.01685 -0.02022 -0.03484 -1.16896 D34 1.85213 0.00127 -0.02357 -0.02834 -0.05092 1.80121 D35 -0.58715 -0.00482 -0.01908 0.02293 0.00403 -0.58312 D36 -2.80314 0.00146 -0.00381 0.02073 0.01736 -2.78578 D37 1.46018 0.00323 -0.00487 0.03346 0.02915 1.48933 D38 -3.10846 -0.00775 -0.01381 -0.04209 -0.05588 3.11885 D39 0.95873 -0.00147 0.00145 -0.04429 -0.04255 0.91619 D40 -1.06113 0.00030 0.00040 -0.03156 -0.03076 -1.09189 D41 1.24654 -0.00994 -0.04921 0.01186 -0.03934 1.20720 D42 -0.96945 -0.00366 -0.03394 0.00966 -0.02601 -0.99546 D43 -2.98931 -0.00189 -0.03500 0.02239 -0.01422 -3.00353 D44 1.22193 0.00317 0.01086 -0.04111 -0.02964 1.19229 D45 3.13125 -0.00293 -0.05628 0.03881 -0.01709 3.11416 D46 -0.93410 -0.00348 -0.02085 -0.05720 -0.07751 -1.01161 D47 -0.85477 0.00004 0.01060 -0.04392 -0.03367 -0.88844 D48 1.05455 -0.00606 -0.05654 0.03599 -0.02112 1.03343 D49 -3.01081 -0.00661 -0.02111 -0.06001 -0.08154 -3.09235 D50 -2.94950 0.00320 -0.00416 -0.01951 -0.02281 -2.97231 D51 -1.04018 -0.00289 -0.07130 0.06040 -0.01026 -1.05044 D52 1.17765 -0.00345 -0.03587 -0.03561 -0.07068 1.10697 D53 -0.12223 0.00057 0.01827 -0.00369 0.01414 -0.10809 D54 2.07487 -0.00311 0.01009 0.01302 0.02270 2.09756 D55 -2.15854 -0.00293 0.01318 -0.00135 0.01131 -2.14724 D56 -2.30389 0.00441 0.01658 -0.00833 0.00821 -2.29568 D57 -0.10679 0.00073 0.00840 0.00838 0.01676 -0.09003 D58 1.94298 0.00092 0.01149 -0.00599 0.00537 1.94835 D59 1.91099 0.00383 0.01820 0.00443 0.02236 1.93335 D60 -2.17510 0.00015 0.01002 0.02114 0.03091 -2.14419 D61 -0.12532 0.00034 0.01311 0.00678 0.01952 -0.10580 D62 -0.27248 -0.00059 -0.00137 0.05968 0.05939 -0.21309 D63 1.77144 -0.00353 -0.01249 0.03051 0.01915 1.79059 D64 -2.15865 -0.00327 0.00248 0.08790 0.08970 -2.06895 D65 -1.99095 -0.00169 0.02857 -0.02662 0.00369 -1.98727 D66 0.05297 -0.00463 0.01744 -0.05579 -0.03655 0.01642 D67 2.40606 -0.00437 0.03241 0.00159 0.03400 2.44006 D68 1.74801 0.00161 0.01224 -0.01292 0.00012 1.74813 D69 -2.49125 -0.00133 0.00112 -0.04209 -0.04012 -2.53138 D70 -0.13816 -0.00107 0.01608 0.01529 0.03043 -0.10773 D71 -1.93965 -0.00116 -0.01456 0.05582 0.04548 -1.89416 D72 1.13658 -0.00400 0.01649 0.04736 0.06667 1.20325 D73 -0.09354 0.00533 -0.01676 0.08851 0.07409 -0.01944 D74 2.98269 0.00248 0.01429 0.08005 0.09528 3.07797 D75 2.39606 0.00318 -0.00941 0.13844 0.13053 2.52659 D76 -0.81089 0.00034 0.02164 0.12998 0.15171 -0.65918 D77 2.01633 0.00708 -0.00613 0.00931 0.00376 2.02009 D78 -1.10681 0.00707 0.00230 -0.03718 -0.03414 -1.14095 D79 0.00991 0.00049 -0.01799 0.00090 -0.01775 -0.00785 D80 -3.11323 0.00047 -0.00956 -0.04559 -0.05565 3.11430 D81 -2.33133 -0.00063 -0.03054 -0.09032 -0.12144 -2.45277 D82 0.82871 -0.00065 -0.02211 -0.13682 -0.15933 0.66938 D83 0.10895 -0.00758 0.00344 -0.09982 -0.09416 0.01479 D84 -2.97264 -0.00610 -0.02545 -0.09522 -0.11615 -3.08879 D85 -0.07579 0.00473 0.01017 0.06149 0.07110 -0.00469 D86 3.04970 0.00485 0.00312 0.10153 0.10448 -3.12901 Item Value Threshold Converged? Maximum Force 0.201551 0.000450 NO RMS Force 0.021106 0.000300 NO Maximum Displacement 0.407477 0.001800 NO RMS Displacement 0.086732 0.001200 NO Predicted change in Energy=-2.686592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310990 -0.879887 -0.638026 2 6 0 -1.484062 -0.026677 -1.375448 3 6 0 -1.361004 0.073367 1.332021 4 6 0 -2.273451 -0.810342 0.741558 5 6 0 -1.339686 1.398631 -0.855486 6 1 0 -0.533947 1.912332 -1.347065 7 1 0 -2.252849 1.911803 -1.127741 8 6 0 -1.185866 1.439075 0.666322 9 1 0 -0.254724 1.896417 0.948636 10 1 0 -1.969873 2.060938 1.076995 11 1 0 -1.235657 0.067194 2.407403 12 1 0 -1.445308 -0.132224 -2.452415 13 6 0 0.427320 -1.025168 0.672386 14 6 0 0.447238 -0.857730 -0.727809 15 6 0 1.415881 -0.089990 1.249925 16 6 0 1.471529 0.170193 -1.004444 17 8 0 2.001629 0.575243 0.188044 18 8 0 1.711063 0.169058 2.365393 19 8 0 1.865500 0.630466 -2.058741 20 1 0 0.247052 -1.978325 1.108891 21 1 0 0.379475 -1.696093 -1.381258 22 1 0 -2.873584 -1.652099 -1.124223 23 1 0 -2.810045 -1.523925 1.335082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398416 0.000000 3 C 2.385844 2.712110 0.000000 4 C 1.381846 2.391439 1.400766 0.000000 5 C 2.486435 1.524044 2.557726 2.881324 0.000000 6 H 3.384835 2.159464 3.353106 3.847230 1.074596 7 H 2.834913 2.100023 3.197759 3.302238 1.082282 8 C 2.888739 2.531043 1.529374 2.499675 1.530097 9 H 3.801788 3.257443 2.166645 3.382999 2.163282 10 H 3.421420 3.257090 2.094326 2.906704 2.137819 11 H 3.365701 3.792161 1.082681 2.149913 3.525619 12 H 2.144857 1.082820 3.790954 3.368550 2.214691 13 C 3.039182 2.973884 2.200000 2.710184 3.366230 14 C 2.759777 2.200000 2.894750 3.092480 2.881069 15 C 4.251807 3.912322 2.782897 3.793220 3.773844 16 C 3.942636 2.985283 3.673103 4.246745 3.071511 17 O 4.625849 3.867410 3.587181 4.527972 3.596013 18 O 5.128131 4.923519 3.242625 4.412757 4.603584 19 O 4.662903 3.481133 4.713592 5.200819 3.508720 20 H 3.286619 3.602447 2.616308 2.802152 4.216675 21 H 2.908125 2.501950 3.677246 3.511257 3.579004 22 H 1.072013 2.153109 3.361289 2.133039 3.425203 23 H 2.134713 3.368525 2.156634 1.072103 3.937242 6 7 8 9 10 6 H 0.000000 7 H 1.732838 0.000000 8 C 2.168571 2.140231 0.000000 9 H 2.312674 2.881681 1.075123 0.000000 10 H 2.821354 2.227819 1.081681 1.727796 0.000000 11 H 4.241811 4.115155 2.217182 2.536983 2.506805 12 H 2.496516 2.566112 3.501830 4.135218 4.188302 13 C 3.692035 4.364580 2.945318 3.012832 3.928651 14 C 3.003239 3.888537 3.144191 3.299779 4.197424 15 C 3.815165 4.808332 3.073714 2.612950 4.014938 16 C 2.678502 4.113319 3.385745 3.126391 4.444160 17 O 3.251694 4.649545 3.336927 2.723074 4.332477 18 O 4.675620 5.563429 3.590541 2.975783 4.334567 19 O 2.811940 4.412412 4.170210 3.891311 5.156470 20 H 4.666786 5.136645 3.731989 3.910382 4.607757 21 H 3.722398 4.473289 4.058590 4.328596 5.067320 22 H 4.269512 3.617557 3.950924 4.873103 4.410068 23 H 4.917561 4.263823 3.444497 4.286927 3.691035 11 12 13 14 15 11 H 0.000000 12 H 4.868424 0.000000 13 C 2.639893 3.750795 0.000000 14 C 3.676571 2.661269 1.410311 0.000000 15 C 2.897433 4.679264 1.478297 2.332194 0.000000 16 C 4.356623 3.270476 2.308900 1.477269 2.270016 17 O 3.957738 4.399308 2.296595 2.303981 1.383195 18 O 2.948780 5.767559 2.437304 3.495633 1.182585 19 O 5.466342 3.420252 3.502647 2.448994 3.415917 20 H 2.840547 4.353742 1.063740 2.160851 2.225278 21 H 4.480155 2.631140 2.160991 1.065101 3.252204 22 H 4.255721 2.472667 3.810093 3.437444 5.145510 23 H 2.481981 4.259633 3.341925 3.912701 4.463393 16 17 18 19 20 16 C 0.000000 17 O 1.366419 0.000000 18 O 3.378341 2.233890 0.000000 19 O 1.215980 2.251583 4.450811 0.000000 20 H 3.252946 3.232215 2.886760 4.411242 0.000000 21 H 2.194901 3.202040 4.391960 2.842557 2.509588 22 H 4.713289 5.518224 6.042601 5.342503 3.851180 23 H 5.164813 5.373492 4.936411 6.166049 3.098949 21 22 23 21 H 0.000000 22 H 3.263495 0.000000 23 H 4.192993 2.463463 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 -2.386363 -0.360677 0.809134 2 6 0 -1.556804 -1.269270 0.144410 3 6 0 -1.175883 1.381894 -0.281935 4 6 0 -2.215529 0.989732 0.570995 5 6 0 -1.235973 -0.958189 -1.312644 6 1 0 -0.435635 -1.576754 -1.675403 7 1 0 -2.119857 -1.223200 -1.878199 8 6 0 -0.939364 0.527348 -1.528047 9 1 0 0.051591 0.670786 -1.919611 10 1 0 -1.622282 0.912067 -2.273465 11 1 0 -0.952937 2.434978 -0.398154 12 1 0 -1.627345 -2.322009 0.387851 13 6 0 0.436538 0.735192 1.067833 14 6 0 0.342339 -0.671912 1.080583 15 6 0 1.555148 1.101632 0.173520 16 6 0 1.426010 -1.164479 0.205735 17 8 0 2.098520 -0.083059 -0.289603 18 8 0 1.974330 2.145244 -0.192088 19 8 0 1.761271 -2.298941 -0.075697 20 1 0 0.211328 1.308462 1.935118 21 1 0 0.138571 -1.199613 1.983052 22 1 0 -3.059341 -0.692644 1.574713 23 1 0 -2.757774 1.714358 1.145706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216949 0.8593565 0.6624301 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.5129861070 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.597131547 A.U. after 17 cycles Convg = 0.5405D-08 -V/T = 2.0022 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 -0.005243818 0.002004937 0.012486074 2 6 0.021430897 -0.005103708 0.001514056 3 6 0.015640648 -0.011718162 -0.001176556 4 6 -0.001432498 -0.000510937 -0.013908622 5 6 -0.002120677 -0.004853072 -0.009515134 6 1 0.004241892 0.000171606 -0.002848520 7 1 -0.001242072 0.001025480 -0.001898583 8 6 0.003731910 -0.003108144 0.012119822 9 1 0.004585500 0.000232005 0.002539667 10 1 -0.000584579 0.001539774 0.002170092 11 1 0.001129778 -0.001349864 -0.006616212 12 1 0.002099300 -0.001344912 0.006930878 13 6 -0.026296327 0.015720079 -0.001240125 14 6 -0.019888172 -0.000614649 -0.001323290 15 6 -0.001544916 -0.005031263 -0.004539033 16 6 0.013668359 0.013542702 -0.053180704 17 8 0.001768942 0.013622286 0.004152515 18 8 0.003317804 -0.000688079 0.019524858 19 8 -0.014999762 -0.014069823 0.031180431 20 1 -0.002271948 0.002338257 0.008517371 21 1 -0.000289554 0.001670944 -0.005017397 22 1 0.002138205 -0.001921390 -0.000403936 23 1 0.002161088 -0.001554068 0.000532350 ------------------------------------------------------------------- Cartesian Forces: Max 0.053180704 RMS 0.011044699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037220085 RMS 0.005470412 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 12 14 DE= -7.51D-03 DEPred=-2.69D-03 R= 2.80D+00 SS= 1.41D+00 RLast= 5.26D-01 DXNew= 1.0091D+00 1.5778D+00 Trust test= 2.80D+00 RLast= 5.26D-01 DXMaxT set to 1.01D+00 ITU= 1 0 0 0 -1 -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00565 0.00885 0.01308 0.01416 Eigenvalues --- 0.01549 0.01773 0.02066 0.02202 0.02269 Eigenvalues --- 0.03110 0.03434 0.03462 0.03622 0.04026 Eigenvalues --- 0.04499 0.04575 0.04658 0.04887 0.05033 Eigenvalues --- 0.05515 0.05596 0.06646 0.07091 0.07493 Eigenvalues --- 0.08493 0.09013 0.09442 0.10125 0.10405 Eigenvalues --- 0.11204 0.11984 0.12613 0.13668 0.13720 Eigenvalues --- 0.14957 0.16139 0.18060 0.20067 0.21890 Eigenvalues --- 0.28025 0.28932 0.29365 0.29883 0.29911 Eigenvalues --- 0.30440 0.31290 0.34852 0.38529 0.38925 Eigenvalues --- 0.39682 0.40799 0.40814 0.41554 0.43729 Eigenvalues --- 0.46276 0.67655 0.71858 0.72069 0.83846 Eigenvalues --- 2.442641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61546149D-02 EMin= 3.05873478D-03 Quartic linear search produced a step of -0.12497. Iteration 1 RMS(Cart)= 0.09361510 RMS(Int)= 0.00478581 Iteration 2 RMS(Cart)= 0.00603079 RMS(Int)= 0.00165471 Iteration 3 RMS(Cart)= 0.00003308 RMS(Int)= 0.00165455 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00165455 Iteration 1 RMS(Cart)= 0.00028331 RMS(Int)= 0.00010702 Iteration 2 RMS(Cart)= 0.00007583 RMS(Int)= 0.00011721 Iteration 3 RMS(Cart)= 0.00002100 RMS(Int)= 0.00012319 Iteration 4 RMS(Cart)= 0.00000581 RMS(Int)= 0.00012505 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00012557 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00012572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64262 0.00368 0.00290 -0.01157 -0.00789 2.63473 R2 2.61131 -0.00932 -0.00502 -0.00499 -0.01086 2.60045 R3 2.02581 0.00045 0.00002 0.00251 0.00253 2.02834 R4 2.88003 -0.00352 0.00022 0.00001 0.00000 2.88002 R5 2.04623 -0.00669 0.00059 -0.00227 -0.00168 2.04455 R6 4.15740 -0.02706 0.00000 0.00000 0.00000 4.15740 R7 2.64706 0.00214 0.00425 -0.03185 -0.02923 2.61784 R8 2.89010 -0.00332 -0.00107 0.00689 0.00577 2.89587 R9 2.04597 -0.00643 0.00055 -0.00177 -0.00122 2.04475 R10 4.15740 -0.02875 0.00000 0.00000 0.00000 4.15740 R11 2.02598 0.00025 0.00027 -0.00015 0.00013 2.02611 R12 2.03069 0.00457 0.00048 -0.00267 -0.00219 2.02850 R13 2.04522 0.00201 0.00026 -0.00489 -0.00463 2.04059 R14 2.89146 0.01170 0.00554 0.02476 0.02971 2.92117 R15 2.03169 0.00474 0.00073 -0.00393 -0.00319 2.02850 R16 2.04408 0.00213 0.00011 -0.00114 -0.00103 2.04305 R17 2.66510 0.00317 0.01099 -0.03622 -0.02249 2.64261 R18 2.79358 0.00420 0.00370 -0.03112 -0.02888 2.76469 R19 2.01018 0.00178 0.00102 -0.00067 0.00035 2.01053 R20 2.79163 0.00457 -0.00137 0.01808 0.01899 2.81063 R21 2.01275 0.00178 0.00157 0.00066 0.00223 2.01498 R22 2.61386 0.01325 -0.00099 0.02221 0.01893 2.63279 R23 2.23476 0.01909 0.00586 0.07536 0.08121 2.31598 R24 2.58216 0.01618 0.00865 0.05595 0.06447 2.64663 R25 2.29787 -0.03722 -0.00927 -0.05505 -0.06432 2.23355 A1 2.07110 0.00070 -0.00189 0.01773 0.01602 2.08712 A2 2.10676 -0.00097 -0.00149 -0.02846 -0.03098 2.07578 A3 2.09821 -0.00001 0.00388 0.00210 0.00468 2.10289 A4 2.03388 0.00207 -0.00007 0.00706 0.00727 2.04115 A5 2.07850 -0.00062 -0.00271 -0.01159 -0.01524 2.06325 A6 1.70459 0.00156 0.00423 0.01816 0.02362 1.72821 A7 2.01208 0.00000 -0.00004 0.03133 0.03087 2.04295 A8 1.74130 -0.00330 -0.00007 -0.01909 -0.01969 1.72161 A9 1.79728 -0.00077 0.00049 -0.04530 -0.04466 1.75262 A10 2.04258 0.00320 -0.00123 0.03088 0.03090 2.07349 A11 2.08347 0.00024 -0.00341 0.01536 0.01155 2.09502 A12 1.65900 0.00068 -0.00026 0.03763 0.03669 1.69569 A13 2.00885 -0.00163 0.00025 0.00344 -0.00033 2.00851 A14 1.79497 -0.00425 0.00387 -0.09443 -0.09182 1.70315 A15 1.77303 0.00045 0.00360 -0.03144 -0.02684 1.74619 A16 2.06041 0.00072 0.00190 -0.00597 -0.00579 2.05462 A17 2.10088 0.00018 0.00233 0.01357 0.01638 2.11726 A18 2.10897 -0.00117 -0.00410 -0.01226 -0.01566 2.09331 A19 1.94124 -0.00126 -0.00032 -0.00484 -0.00532 1.93593 A20 1.85218 0.00080 -0.00160 0.02138 0.02047 1.87265 A21 1.95365 -0.00191 0.00027 -0.00914 -0.00983 1.94382 A22 1.86596 -0.00023 0.00083 0.00458 0.00525 1.87121 A23 1.94654 0.00202 -0.00040 0.00108 0.00091 1.94745 A24 1.89915 0.00064 0.00123 -0.01164 -0.01006 1.88908 A25 1.97992 -0.00275 -0.00270 -0.00198 -0.00512 1.97480 A26 1.94416 -0.00079 -0.00125 -0.00182 -0.00248 1.94167 A27 1.83913 0.00071 0.00199 0.00575 0.00743 1.84656 A28 1.93850 0.00250 0.00208 -0.00159 -0.00027 1.93824 A29 1.89646 0.00099 -0.00086 -0.00031 -0.00012 1.89634 A30 1.85823 -0.00058 0.00094 0.00056 0.00144 1.85966 A31 1.82335 0.00345 -0.00006 0.04884 0.04911 1.87246 A32 1.68159 -0.00314 -0.00784 -0.02627 -0.03717 1.64442 A33 1.75853 -0.00155 0.00969 -0.07838 -0.06996 1.68858 A34 1.87898 0.00263 -0.00768 0.05239 0.04614 1.92511 A35 2.11318 -0.00021 -0.00572 0.04853 0.04315 2.15633 A36 2.11747 -0.00160 0.01158 -0.06473 -0.05698 2.06049 A37 1.90151 -0.00081 -0.00455 -0.02200 -0.03241 1.86910 A38 1.86576 -0.00480 0.00252 -0.17864 -0.17872 1.68705 A39 1.63171 0.00067 0.00934 0.04654 0.05682 1.68854 A40 1.85284 0.00422 0.00574 -0.02036 -0.02286 1.82999 A41 2.11152 0.00040 -0.01052 0.09416 0.08208 2.19360 A42 2.06795 -0.00148 -0.00150 0.03290 0.02984 2.09779 A43 1.86242 -0.00224 0.00461 -0.01318 -0.01156 1.85085 A44 2.31040 -0.00419 -0.00623 -0.01618 -0.02102 2.28939 A45 2.10956 0.00635 0.00167 0.02815 0.03093 2.14049 A46 1.88792 -0.00431 -0.00386 0.00000 -0.00113 1.88679 A47 2.27890 -0.00058 0.00419 -0.00053 0.00194 2.28084 A48 2.11621 0.00493 -0.00035 0.00115 -0.00090 2.11531 A49 1.94242 -0.00023 0.00030 -0.01579 -0.01742 1.92500 D1 -0.69182 0.00006 -0.00006 -0.00565 -0.00605 -0.69787 D2 3.05204 -0.00244 0.00450 -0.06207 -0.05693 2.99511 D3 1.14052 -0.00231 0.00221 -0.01564 -0.01351 1.12701 D4 2.57738 0.00259 -0.00567 0.07117 0.06466 2.64204 D5 0.03805 0.00009 -0.00110 0.01475 0.01378 0.05183 D6 -1.87347 0.00022 -0.00340 0.06118 0.05720 -1.81627 D7 -0.04928 0.00068 -0.00352 0.04017 0.03667 -0.01260 D8 -3.02027 0.00251 -0.00402 0.07194 0.06894 -2.95132 D9 2.96536 -0.00192 0.00179 -0.03857 -0.03782 2.92754 D10 -0.00563 -0.00008 0.00129 -0.00680 -0.00555 -0.01118 D11 2.92529 -0.00101 0.00130 -0.02620 -0.02470 2.90059 D12 -1.33472 -0.00147 0.00122 -0.01099 -0.00939 -1.34411 D13 0.73478 -0.00125 0.00187 -0.01690 -0.01448 0.72031 D14 -0.79567 0.00115 -0.00407 0.01360 0.00978 -0.78590 D15 1.22750 0.00069 -0.00415 0.02881 0.02509 1.25259 D16 -2.98618 0.00091 -0.00350 0.02290 0.02000 -2.96618 D17 1.11495 -0.00160 -0.00354 -0.03871 -0.04315 1.07180 D18 3.13812 -0.00206 -0.00363 -0.02350 -0.02784 3.11028 D19 -1.07556 -0.00184 -0.00298 -0.02942 -0.03293 -1.10849 D20 -0.80802 0.00061 0.00608 -0.07541 -0.06697 -0.87499 D21 -2.80331 -0.00144 0.00039 0.05089 0.04668 -2.75663 D22 1.36467 0.00111 -0.00279 0.04285 0.03990 1.40457 D23 1.26405 0.00238 0.00717 -0.06787 -0.05814 1.20591 D24 -0.73124 0.00032 0.00149 0.05844 0.05551 -0.67574 D25 -2.84645 0.00287 -0.00170 0.05040 0.04873 -2.79772 D26 -2.94264 0.00095 0.00727 -0.05569 -0.04522 -2.98786 D27 1.34525 -0.00111 0.00159 0.07061 0.06843 1.41368 D28 -0.76995 0.00144 -0.00160 0.06257 0.06165 -0.70831 D29 0.70198 -0.00112 0.00614 -0.05752 -0.05146 0.65053 D30 -2.61104 -0.00283 0.00726 -0.08680 -0.08000 -2.69104 D31 -3.02476 0.00158 -0.00102 0.03222 0.03171 -2.99305 D32 -0.05460 -0.00013 0.00011 0.00294 0.00316 -0.05144 D33 -1.16896 0.00259 0.00214 0.02224 0.02605 -1.14291 D34 1.80121 0.00088 0.00327 -0.00704 -0.00250 1.79871 D35 -0.58312 0.00191 -0.00301 0.03939 0.03665 -0.54647 D36 -2.78578 0.00139 -0.00267 0.04463 0.04310 -2.74268 D37 1.48933 0.00206 -0.00428 0.04163 0.03845 1.52778 D38 3.11885 -0.00120 0.00517 -0.05001 -0.04582 3.07302 D39 0.91619 -0.00173 0.00551 -0.04477 -0.03937 0.87682 D40 -1.09189 -0.00105 0.00390 -0.04777 -0.04402 -1.13591 D41 1.20720 0.00139 -0.00154 0.04016 0.03546 1.24266 D42 -0.99546 0.00086 -0.00120 0.04541 0.04191 -0.95354 D43 -3.00353 0.00154 -0.00281 0.04241 0.03726 -2.96628 D44 1.19229 -0.00232 0.00513 -0.09996 -0.09566 1.09663 D45 3.11416 0.00019 -0.00524 -0.04260 -0.04904 3.06512 D46 -1.01161 -0.00284 0.00695 -0.13890 -0.13083 -1.14245 D47 -0.88844 -0.00492 0.00560 -0.12248 -0.11692 -1.00536 D48 1.03343 -0.00241 -0.00478 -0.06512 -0.07030 0.96313 D49 -3.09235 -0.00544 0.00742 -0.16143 -0.15209 3.03875 D50 -2.97231 -0.00177 0.00230 -0.08001 -0.07944 -3.05175 D51 -1.05044 0.00074 -0.00807 -0.02265 -0.03282 -1.08326 D52 1.10697 -0.00229 0.00413 -0.11895 -0.11461 0.99236 D53 -0.10809 -0.00039 0.00063 -0.01105 -0.01111 -0.11919 D54 2.09756 -0.00159 -0.00151 -0.01640 -0.01871 2.07885 D55 -2.14724 -0.00028 0.00032 -0.01682 -0.01719 -2.16443 D56 -2.29568 0.00119 0.00115 0.00156 0.00267 -2.29301 D57 -0.09003 -0.00002 -0.00099 -0.00379 -0.00494 -0.09497 D58 1.94835 0.00130 0.00084 -0.00421 -0.00342 1.94493 D59 1.93335 -0.00013 -0.00041 0.00255 0.00197 1.93532 D60 -2.14419 -0.00134 -0.00255 -0.00280 -0.00564 -2.14983 D61 -0.10580 -0.00002 -0.00072 -0.00321 -0.00412 -0.10992 D62 -0.21309 0.00019 -0.00760 0.10943 0.10099 -0.11210 D63 1.79059 -0.00360 -0.00403 -0.11879 -0.12332 1.66728 D64 -2.06895 -0.00030 -0.01089 0.01546 0.00476 -2.06419 D65 -1.98727 0.00147 0.00329 0.10261 0.10583 -1.88144 D66 0.01642 -0.00232 0.00686 -0.12561 -0.11848 -0.10206 D67 2.44006 0.00098 0.00000 0.00864 0.00960 2.44966 D68 1.74813 0.00071 0.00159 0.07161 0.07241 1.82054 D69 -2.53138 -0.00308 0.00516 -0.15660 -0.15190 -2.68327 D70 -0.10773 0.00022 -0.00169 -0.02236 -0.02382 -0.13155 D71 -1.89416 0.00039 -0.00759 0.09099 0.08640 -1.80777 D72 1.20325 -0.00160 -0.00617 0.05847 0.05501 1.25826 D73 -0.01944 0.00350 -0.01146 0.14498 0.13464 0.11520 D74 3.07797 0.00151 -0.01003 0.11246 0.10325 -3.10196 D75 2.52659 0.00484 -0.01755 0.22260 0.20433 2.73092 D76 -0.65918 0.00285 -0.01612 0.19009 0.17294 -0.48623 D77 2.02009 -0.00070 -0.00127 -0.05522 -0.05247 1.96762 D78 -1.14095 0.00166 0.00457 -0.01737 -0.00880 -1.14975 D79 -0.00785 0.00046 -0.00014 0.06420 0.06085 0.05300 D80 3.11430 0.00282 0.00570 0.10205 0.10451 -3.06437 D81 -2.45277 -0.00357 0.01117 -0.09675 -0.08577 -2.53853 D82 0.66938 -0.00121 0.01701 -0.05890 -0.04210 0.62728 D83 0.01479 -0.00331 0.01222 -0.10728 -0.09356 -0.07878 D84 -3.08879 -0.00131 0.01118 -0.07811 -0.06404 3.13035 D85 -0.00469 0.00184 -0.00755 0.02950 0.02265 0.01796 D86 -3.12901 -0.00020 -0.01265 -0.00411 -0.01609 3.13809 Item Value Threshold Converged? Maximum Force 0.037220 0.000450 NO RMS Force 0.004496 0.000300 NO Maximum Displacement 0.551503 0.001800 NO RMS Displacement 0.096249 0.001200 NO Predicted change in Energy=-1.265094D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329220 -0.852548 -0.645291 2 6 0 -1.454794 -0.046220 -1.372696 3 6 0 -1.389112 0.032809 1.334241 4 6 0 -2.306302 -0.811415 0.730001 5 6 0 -1.226932 1.368691 -0.854228 6 1 0 -0.375721 1.818443 -1.329022 7 1 0 -2.091976 1.954133 -1.128089 8 6 0 -1.096175 1.390079 0.685901 9 1 0 -0.136496 1.765675 0.986238 10 1 0 -1.833005 2.072601 1.086027 11 1 0 -1.242072 -0.005010 2.405572 12 1 0 -1.392858 -0.194142 -2.442675 13 6 0 0.427645 -1.008977 0.660392 14 6 0 0.450940 -0.942378 -0.736236 15 6 0 1.338673 -0.016670 1.231146 16 6 0 1.306959 0.233385 -1.047575 17 8 0 1.794286 0.748909 0.160006 18 8 0 1.639490 0.227977 2.393755 19 8 0 1.573657 0.740040 -2.081580 20 1 0 0.264275 -1.909157 1.203465 21 1 0 0.424466 -1.777044 -1.399251 22 1 0 -2.874106 -1.622122 -1.158065 23 1 0 -2.835981 -1.534803 1.317963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394239 0.000000 3 C 2.363516 2.708886 0.000000 4 C 1.376098 2.394144 1.385300 0.000000 5 C 2.488493 1.524041 2.569101 2.903048 0.000000 6 H 3.379030 2.154826 3.362800 3.857833 1.073437 7 H 2.857768 2.113586 3.201339 3.338666 1.079835 8 C 2.884761 2.535622 1.532429 2.512554 1.545817 9 H 3.784841 3.253528 2.166328 3.378625 2.175768 10 H 3.435140 3.267685 2.102237 2.944199 2.151140 11 H 3.347832 3.784476 1.082036 2.142525 3.537454 12 H 2.130930 1.081931 3.783731 3.358763 2.234534 13 C 3.054436 2.933244 2.200000 2.741960 3.268792 14 C 2.783097 2.200000 2.936607 3.125603 2.858359 15 C 4.203944 3.818943 2.730181 3.764122 3.584737 16 C 3.816134 2.794846 3.603066 4.160174 2.783327 17 O 4.496272 3.679391 3.467802 4.424288 3.246622 18 O 5.114097 4.882205 3.214513 4.406551 4.479620 19 O 4.453281 3.208152 4.576681 5.036476 3.121681 20 H 3.355672 3.614185 2.553825 2.834973 4.147540 21 H 3.000988 2.555010 3.746547 3.594892 3.594414 22 H 1.073350 2.131661 3.339999 2.131769 3.427894 23 H 2.139309 3.370934 2.133331 1.072170 3.967080 6 7 8 9 10 6 H 0.000000 7 H 1.733296 0.000000 8 C 2.182307 2.144839 0.000000 9 H 2.328185 2.886139 1.073434 0.000000 10 H 2.832091 2.232355 1.081136 1.726936 0.000000 11 H 4.245320 4.128842 2.219195 2.524308 2.531179 12 H 2.515013 2.613807 3.519342 4.144488 4.217060 13 C 3.549291 4.281024 2.842208 2.850109 3.845494 14 C 2.942260 3.874241 3.139490 3.262752 4.198470 15 C 3.586259 4.606453 2.864389 2.326554 3.800744 16 C 2.328741 3.810540 3.180870 2.927093 4.218335 17 O 2.840781 4.267878 3.007063 2.333322 3.970758 18 O 4.522138 5.413578 3.427989 2.738565 4.143792 19 O 2.351461 3.977440 3.899936 3.658969 4.838884 20 H 4.551713 5.090488 3.606058 3.702997 4.501863 21 H 3.684123 4.508624 4.085447 4.307678 5.108087 22 H 4.255425 3.660905 3.954061 4.854865 4.446438 23 H 4.929875 4.325435 3.461410 4.276729 3.751415 11 12 13 14 15 11 H 0.000000 12 H 4.854278 0.000000 13 C 2.615638 3.688795 0.000000 14 C 3.689974 2.621332 1.398409 0.000000 15 C 2.835429 4.581454 1.463013 2.348531 0.000000 16 C 4.298676 3.068892 2.287751 1.487319 2.292620 17 O 3.851030 4.221514 2.282160 2.338435 1.393211 18 O 2.890990 5.724018 2.450138 3.546721 1.225562 19 O 5.349576 3.131022 3.448306 2.429192 3.406168 20 H 2.709228 4.356800 1.063928 2.175304 2.176374 21 H 4.515986 2.626210 2.198195 1.066282 3.294493 22 H 4.240058 2.425582 3.818938 3.419930 5.102285 23 H 2.462460 4.245277 3.370482 3.921039 4.442972 16 17 18 19 20 16 C 0.000000 17 O 1.400537 0.000000 18 O 3.457363 2.298906 0.000000 19 O 1.181945 2.252435 4.505016 0.000000 20 H 3.277935 3.239607 2.806305 4.418625 0.000000 21 H 2.223577 3.269270 4.459068 2.849900 2.610986 22 H 4.575633 5.399349 6.034139 5.120086 3.938102 23 H 5.087849 5.291084 4.928951 6.014708 3.124874 21 22 23 21 H 0.000000 22 H 3.311004 0.000000 23 H 4.251169 2.477860 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 -2.417134 -0.255158 0.660881 2 6 0 -1.546112 -1.195104 0.111586 3 6 0 -1.085284 1.441534 -0.305358 4 6 0 -2.193093 1.085525 0.446356 5 6 0 -1.041380 -0.926339 -1.301111 6 1 0 -0.209570 -1.562007 -1.538357 7 1 0 -1.841037 -1.179296 -1.981262 8 6 0 -0.691241 0.566132 -1.499820 9 1 0 0.346067 0.689257 -1.746985 10 1 0 -1.255286 0.944603 -2.340931 11 1 0 -0.794569 2.480906 -0.382774 12 1 0 -1.659374 -2.230304 0.405026 13 6 0 0.444138 0.718878 1.101282 14 6 0 0.278133 -0.664481 1.220898 15 6 0 1.562919 1.020508 0.208111 16 6 0 1.244600 -1.249452 0.253495 17 8 0 1.969112 -0.200380 -0.326189 18 8 0 2.058656 2.088543 -0.131814 19 8 0 1.433096 -2.372310 -0.063763 20 1 0 0.229138 1.406726 1.883959 21 1 0 0.035262 -1.186476 2.118389 22 1 0 -3.136529 -0.577301 1.389424 23 1 0 -2.734292 1.834799 0.989715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2143988 0.9240406 0.6955779 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.3516160300 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.598409690 A.U. after 17 cycles Convg = 0.4277D-08 -V/T = 2.0022 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 -0.001029870 -0.005784778 -0.002330856 2 6 0.012582365 -0.005891766 0.001142324 3 6 0.021882559 0.001156208 0.000971909 4 6 -0.001154789 -0.000299083 -0.005329033 5 6 -0.001788491 -0.004319487 -0.001208806 6 1 -0.000401080 0.002936863 -0.002181776 7 1 -0.002689892 0.000179254 -0.003261956 8 6 -0.003594761 -0.001971365 0.007631367 9 1 -0.000001313 0.002191799 0.001912541 10 1 -0.001496566 0.001699582 0.001058275 11 1 0.000196176 -0.000657770 -0.006147220 12 1 0.001027035 0.002852261 0.005787669 13 6 -0.020481882 -0.010866174 0.011156796 14 6 -0.013524384 0.021903849 0.005497529 15 6 0.014133086 0.015554087 0.045224105 16 6 0.006127765 -0.011956354 0.006791999 17 8 -0.001415165 -0.000580828 0.003288032 18 8 -0.010797797 -0.011917695 -0.053854066 19 8 0.006950620 0.007472498 -0.017692845 20 1 -0.001694672 -0.000781311 0.002129663 21 1 -0.002657506 0.001554469 -0.000756497 22 1 0.000027732 -0.001243787 0.001673529 23 1 -0.000199170 -0.001230471 -0.001502681 ------------------------------------------------------------------- Cartesian Forces: Max 0.053854066 RMS 0.011199547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056117113 RMS 0.005751511 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.28D-03 DEPred=-1.27D-02 R= 1.01D-01 Trust test= 1.01D-01 RLast= 7.07D-01 DXMaxT set to 1.01D+00 ITU= 0 1 0 0 0 -1 -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00730 0.01218 0.01318 0.01488 Eigenvalues --- 0.01573 0.01827 0.02039 0.02196 0.03046 Eigenvalues --- 0.03307 0.03431 0.03594 0.03914 0.04202 Eigenvalues --- 0.04449 0.04539 0.04678 0.05005 0.05366 Eigenvalues --- 0.05474 0.05723 0.06714 0.07202 0.07489 Eigenvalues --- 0.08507 0.08901 0.09424 0.09941 0.10831 Eigenvalues --- 0.11062 0.11910 0.12584 0.13523 0.13697 Eigenvalues --- 0.14871 0.15966 0.17739 0.19909 0.21642 Eigenvalues --- 0.28011 0.28930 0.29406 0.29883 0.29945 Eigenvalues --- 0.30471 0.31121 0.34827 0.38463 0.38907 Eigenvalues --- 0.39676 0.40526 0.40813 0.40823 0.43605 Eigenvalues --- 0.45766 0.67534 0.71860 0.75409 0.84775 Eigenvalues --- 2.419821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.17191295D-03 EMin= 3.06772263D-03 Quartic linear search produced a step of -0.44069. Iteration 1 RMS(Cart)= 0.07756819 RMS(Int)= 0.00221769 Iteration 2 RMS(Cart)= 0.00290385 RMS(Int)= 0.00069846 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00069845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069845 Iteration 1 RMS(Cart)= 0.00012382 RMS(Int)= 0.00004720 Iteration 2 RMS(Cart)= 0.00003344 RMS(Int)= 0.00005168 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00005428 Iteration 4 RMS(Cart)= 0.00000252 RMS(Int)= 0.00005508 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00005531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63473 -0.00021 0.00348 0.01202 0.01491 2.64964 R2 2.60045 -0.00510 0.00479 -0.00173 0.00273 2.60318 R3 2.02834 0.00008 -0.00111 0.00088 -0.00024 2.02810 R4 2.88002 -0.00007 0.00000 -0.00281 -0.00261 2.87741 R5 2.04455 -0.00605 0.00074 0.00160 0.00234 2.04689 R6 4.15740 -0.01201 0.00000 0.00000 0.00000 4.15740 R7 2.61784 0.00450 0.01288 0.01768 0.03084 2.64868 R8 2.89587 -0.00200 -0.00254 -0.00622 -0.00848 2.88739 R9 2.04475 -0.00604 0.00054 0.00189 0.00243 2.04718 R10 4.15740 -0.01385 0.00000 0.00000 0.00000 4.15740 R11 2.02611 0.00010 -0.00006 0.00096 0.00091 2.02702 R12 2.02850 0.00188 0.00097 -0.00157 -0.00061 2.02789 R13 2.04059 0.00308 0.00204 0.00147 0.00351 2.04410 R14 2.92117 0.00769 -0.01309 0.04329 0.03097 2.95214 R15 2.02850 0.00130 0.00141 -0.00325 -0.00185 2.02665 R16 2.04305 0.00248 0.00045 0.00118 0.00163 2.04469 R17 2.64261 0.00475 0.00991 -0.00928 0.00022 2.64283 R18 2.76469 0.00315 0.01273 0.00108 0.01474 2.77944 R19 2.01053 0.00201 -0.00016 0.00284 0.00269 2.01322 R20 2.81063 0.00446 -0.00837 -0.00272 -0.01205 2.79857 R21 2.01498 -0.00068 -0.00098 0.00182 0.00084 2.01582 R22 2.63279 -0.00229 -0.00834 0.00659 -0.00114 2.63165 R23 2.31598 -0.05612 -0.03579 -0.00457 -0.04036 2.27562 R24 2.64663 -0.00111 -0.02841 0.02728 -0.00159 2.64504 R25 2.23355 0.02025 0.02834 -0.01629 0.01205 2.24561 A1 2.08712 -0.00168 -0.00706 -0.00876 -0.01621 2.07091 A2 2.07578 0.00266 0.01365 -0.00829 0.00585 2.08163 A3 2.10289 -0.00096 -0.00206 0.00752 0.00608 2.10897 A4 2.04115 0.00065 -0.00320 -0.01015 -0.01290 2.02825 A5 2.06325 -0.00038 0.00672 -0.00649 -0.00050 2.06275 A6 1.72821 -0.00493 -0.01041 -0.02498 -0.03532 1.69289 A7 2.04295 -0.00086 -0.01361 0.02358 0.01080 2.05375 A8 1.72161 0.00681 0.00868 0.05914 0.06727 1.78888 A9 1.75262 -0.00069 0.01968 -0.04599 -0.02694 1.72568 A10 2.07349 -0.00059 -0.01362 -0.00061 -0.01389 2.05959 A11 2.09502 0.00081 -0.00509 -0.00676 -0.01300 2.08201 A12 1.69569 -0.00771 -0.01617 -0.02971 -0.04517 1.65052 A13 2.00851 -0.00076 0.00015 0.02236 0.02484 2.03335 A14 1.70315 0.00994 0.04046 0.03749 0.07774 1.78089 A15 1.74619 -0.00072 0.01183 -0.03726 -0.02731 1.71888 A16 2.05462 0.00239 0.00255 0.00605 0.00877 2.06339 A17 2.11726 -0.00297 -0.00722 0.00307 -0.00433 2.11293 A18 2.09331 0.00051 0.00690 -0.01717 -0.01046 2.08285 A19 1.93593 0.00118 0.00234 0.00411 0.00687 1.94280 A20 1.87265 -0.00237 -0.00902 -0.00473 -0.01390 1.85875 A21 1.94382 -0.00011 0.00433 0.00163 0.00557 1.94939 A22 1.87121 -0.00094 -0.00231 0.00099 -0.00135 1.86986 A23 1.94745 -0.00098 -0.00040 -0.00508 -0.00534 1.94211 A24 1.88908 0.00319 0.00443 0.00303 0.00755 1.89663 A25 1.97480 -0.00296 0.00226 -0.01531 -0.01353 1.96127 A26 1.94167 0.00143 0.00109 0.00767 0.00862 1.95029 A27 1.84656 0.00045 -0.00327 0.00687 0.00399 1.85055 A28 1.93824 0.00025 0.00012 -0.00112 -0.00028 1.93795 A29 1.89634 0.00217 0.00005 0.00182 0.00146 1.89780 A30 1.85966 -0.00119 -0.00063 0.00133 0.00059 1.86026 A31 1.87246 -0.00006 -0.02164 0.01567 -0.00572 1.86675 A32 1.64442 0.00510 0.01638 0.02913 0.04660 1.69102 A33 1.68858 -0.00289 0.03083 -0.04871 -0.01746 1.67111 A34 1.92511 -0.00663 -0.02033 -0.00738 -0.02816 1.89696 A35 2.15633 0.00422 -0.01902 0.02627 0.00711 2.16344 A36 2.06049 0.00144 0.02511 -0.01548 0.01111 2.07160 A37 1.86910 0.00012 0.01428 -0.00976 0.00552 1.87463 A38 1.68705 0.00775 0.07876 -0.01448 0.06499 1.75203 A39 1.68854 -0.00439 -0.02504 -0.01340 -0.03836 1.65018 A40 1.82999 0.00354 0.01007 0.01521 0.02798 1.85797 A41 2.19360 0.00024 -0.03617 0.02035 -0.01519 2.17841 A42 2.09779 -0.00526 -0.01315 -0.01467 -0.02665 2.07115 A43 1.85085 0.00464 0.00509 0.00364 0.00970 1.86056 A44 2.28939 -0.00064 0.00926 -0.00891 -0.00123 2.28815 A45 2.14049 -0.00380 -0.01363 0.00920 -0.00602 2.13448 A46 1.88679 -0.00236 0.00050 -0.01117 -0.01179 1.87500 A47 2.28084 0.00176 -0.00085 0.00742 0.00711 2.28795 A48 2.11531 0.00061 0.00040 0.00397 0.00491 2.12023 A49 1.92500 0.00104 0.00768 -0.00745 0.00072 1.92572 D1 -0.69787 -0.00171 0.00267 -0.02791 -0.02491 -0.72279 D2 2.99511 -0.00035 0.02509 -0.04818 -0.02355 2.97156 D3 1.12701 0.00360 0.00595 0.02355 0.02923 1.15624 D4 2.64204 -0.00166 -0.02849 0.02486 -0.00298 2.63906 D5 0.05183 -0.00031 -0.00607 0.00459 -0.00161 0.05022 D6 -1.81627 0.00364 -0.02521 0.07633 0.05117 -1.76510 D7 -0.01260 -0.00057 -0.01616 0.00573 -0.01035 -0.02295 D8 -2.95132 -0.00031 -0.03038 0.05255 0.02201 -2.92931 D9 2.92754 -0.00021 0.01667 -0.04974 -0.03273 2.89481 D10 -0.01118 0.00006 0.00244 -0.00292 -0.00037 -0.01155 D11 2.90059 0.00152 0.01088 0.03229 0.04308 2.94368 D12 -1.34411 -0.00035 0.00414 0.03294 0.03702 -1.30709 D13 0.72031 0.00201 0.00638 0.03465 0.04075 0.76106 D14 -0.78590 0.00033 -0.00431 0.04286 0.03816 -0.74773 D15 1.25259 -0.00155 -0.01106 0.04351 0.03210 1.28468 D16 -2.96618 0.00081 -0.00881 0.04522 0.03583 -2.93035 D17 1.07180 0.00319 0.01902 0.03073 0.05032 1.12212 D18 3.11028 0.00131 0.01227 0.03138 0.04426 -3.12865 D19 -1.10849 0.00367 0.01451 0.03309 0.04799 -1.06050 D20 -0.87499 -0.00088 0.02951 -0.04028 -0.01167 -0.88666 D21 -2.75663 -0.00749 -0.02057 -0.04917 -0.06827 -2.82490 D22 1.40457 -0.00279 -0.01758 -0.02822 -0.04512 1.35945 D23 1.20591 0.00032 0.02562 -0.04168 -0.01773 1.18818 D24 -0.67574 -0.00628 -0.02446 -0.05057 -0.07433 -0.75006 D25 -2.79772 -0.00158 -0.02147 -0.02962 -0.05117 -2.84889 D26 -2.98786 0.00125 0.01993 -0.01204 0.00586 -2.98200 D27 1.41368 -0.00535 -0.03016 -0.02093 -0.05073 1.36294 D28 -0.70831 -0.00066 -0.02717 0.00002 -0.02758 -0.73589 D29 0.65053 0.00300 0.02268 0.01507 0.03781 0.68834 D30 -2.69104 0.00231 0.03526 -0.02869 0.00671 -2.68433 D31 -2.99305 0.00162 -0.01397 0.05437 0.04037 -2.95268 D32 -0.05144 0.00093 -0.00139 0.01061 0.00927 -0.04217 D33 -1.14291 -0.00391 -0.01148 -0.01101 -0.02278 -1.16568 D34 1.79871 -0.00460 0.00110 -0.05476 -0.05387 1.74483 D35 -0.54647 -0.00131 -0.01615 -0.00295 -0.01903 -0.56551 D36 -2.74268 -0.00046 -0.01900 0.00441 -0.01490 -2.75758 D37 1.52778 -0.00003 -0.01694 -0.00485 -0.02224 1.50554 D38 3.07302 -0.00043 0.02019 -0.03259 -0.01134 3.06169 D39 0.87682 0.00041 0.01735 -0.02523 -0.00721 0.86961 D40 -1.13591 0.00085 0.01940 -0.03449 -0.01454 -1.15045 D41 1.24266 -0.00459 -0.01563 -0.01565 -0.03025 1.21241 D42 -0.95354 -0.00374 -0.01847 -0.00828 -0.02612 -0.97967 D43 -2.96628 -0.00330 -0.01642 -0.01755 -0.03346 -2.99973 D44 1.09663 0.00404 0.04216 -0.01109 0.03116 1.12779 D45 3.06512 -0.00118 0.02161 -0.00493 0.01704 3.08216 D46 -1.14245 0.00075 0.05766 -0.02285 0.03377 -1.10868 D47 -1.00536 0.00417 0.05152 -0.01207 0.04027 -0.96509 D48 0.96313 -0.00104 0.03098 -0.00591 0.02615 0.98928 D49 3.03875 0.00089 0.06703 -0.02384 0.04288 3.08163 D50 -3.05175 0.00247 0.03501 -0.03648 0.00019 -3.05157 D51 -1.08326 -0.00274 0.01446 -0.03032 -0.01393 -1.09719 D52 0.99236 -0.00081 0.05051 -0.04824 0.00280 0.99515 D53 -0.11919 0.00065 0.00489 -0.01714 -0.01183 -0.13102 D54 2.07885 0.00044 0.00825 -0.01977 -0.01109 2.06776 D55 -2.16443 0.00045 0.00758 -0.01770 -0.00965 -2.17408 D56 -2.29301 -0.00008 -0.00118 -0.01995 -0.02101 -2.31403 D57 -0.09497 -0.00029 0.00218 -0.02258 -0.02028 -0.11525 D58 1.94493 -0.00028 0.00151 -0.02051 -0.01884 1.92610 D59 1.93532 -0.00034 -0.00087 -0.02010 -0.02092 1.91440 D60 -2.14983 -0.00055 0.00249 -0.02273 -0.02018 -2.17001 D61 -0.10992 -0.00054 0.00181 -0.02065 -0.01874 -0.12867 D62 -0.11210 -0.00395 -0.04451 0.02265 -0.02149 -0.13359 D63 1.66728 0.00591 0.05434 0.00910 0.06370 1.73098 D64 -2.06419 0.00185 -0.00210 0.03727 0.03487 -2.02931 D65 -1.88144 -0.00712 -0.04664 -0.01444 -0.06067 -1.94210 D66 -0.10206 0.00275 0.05221 -0.02800 0.02452 -0.07754 D67 2.44966 -0.00131 -0.00423 0.00018 -0.00430 2.44535 D68 1.82054 -0.00540 -0.03191 -0.01406 -0.04538 1.77516 D69 -2.68327 0.00447 0.06694 -0.02761 0.03981 -2.64347 D70 -0.13155 0.00041 0.01050 0.00056 0.01098 -0.12057 D71 -1.80777 -0.00241 -0.03807 0.03928 0.00055 -1.80721 D72 1.25826 0.00046 -0.02424 0.10012 0.07511 1.33337 D73 0.11520 -0.00175 -0.05934 0.06701 0.00700 0.12220 D74 -3.10196 0.00112 -0.04550 0.12785 0.08156 -3.02041 D75 2.73092 -0.00216 -0.09005 0.08155 -0.00787 2.72305 D76 -0.48623 0.00071 -0.07621 0.14239 0.06668 -0.41955 D77 1.96762 0.00100 0.02312 -0.03307 -0.01060 1.95702 D78 -1.14975 0.00077 0.00388 -0.04345 -0.04050 -1.19025 D79 0.05300 -0.00241 -0.02681 -0.02139 -0.04715 0.00585 D80 -3.06437 -0.00263 -0.04606 -0.03178 -0.07705 -3.14142 D81 -2.53853 -0.00067 0.03780 -0.06140 -0.02357 -2.56210 D82 0.62728 -0.00089 0.01855 -0.07178 -0.05347 0.57381 D83 -0.07878 -0.00037 0.04123 -0.08063 -0.04039 -0.11916 D84 3.13035 -0.00307 0.02822 -0.13406 -0.10702 3.02333 D85 0.01796 0.00165 -0.00998 0.06548 0.05495 0.07292 D86 3.13809 0.00187 0.00709 0.07477 0.08144 -3.06366 Item Value Threshold Converged? Maximum Force 0.056117 0.000450 NO RMS Force 0.005596 0.000300 NO Maximum Displacement 0.336374 0.001800 NO RMS Displacement 0.077260 0.001200 NO Predicted change in Energy=-6.792111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302979 -0.854756 -0.656092 2 6 0 -1.445737 -0.008482 -1.373671 3 6 0 -1.385556 0.080046 1.337107 4 6 0 -2.284156 -0.801195 0.720279 5 6 0 -1.317823 1.416963 -0.853831 6 1 0 -0.507513 1.934651 -1.330247 7 1 0 -2.229746 1.928193 -1.131499 8 6 0 -1.177573 1.453912 0.701626 9 1 0 -0.241886 1.889145 0.993562 10 1 0 -1.953684 2.090493 1.105534 11 1 0 -1.227651 0.013285 2.406775 12 1 0 -1.347255 -0.165456 -2.440872 13 6 0 0.408614 -1.007794 0.675626 14 6 0 0.444445 -0.924945 -0.719984 15 6 0 1.397463 -0.070068 1.228927 16 6 0 1.395980 0.160359 -1.051464 17 8 0 1.888938 0.668969 0.155784 18 8 0 1.776748 0.105255 2.358314 19 8 0 1.751659 0.594305 -2.098984 20 1 0 0.195276 -1.902396 1.213345 21 1 0 0.367770 -1.758114 -1.381688 22 1 0 -2.798022 -1.657259 -1.168666 23 1 0 -2.771672 -1.552855 1.310120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402128 0.000000 3 C 2.385029 2.712890 0.000000 4 C 1.377541 2.390808 1.401622 0.000000 5 C 2.484017 1.522659 2.567517 2.886494 0.000000 6 H 3.385111 2.158221 3.365308 3.853047 1.073115 7 H 2.824213 2.103337 3.197236 3.298727 1.081692 8 C 2.905148 2.552913 1.527940 2.512047 1.562204 9 H 3.807684 3.264052 2.167682 3.388728 2.189396 10 H 3.449613 3.287882 2.101973 2.935897 2.167273 11 H 3.360206 3.786794 1.083320 2.150314 3.551056 12 H 2.138686 1.083170 3.786140 3.357800 2.241342 13 C 3.024836 2.938853 2.200001 2.701054 3.346531 14 C 2.749063 2.199999 2.930961 3.087869 2.933946 15 C 4.226382 3.855009 2.789164 3.787821 3.731209 16 C 3.856044 2.864905 3.667243 4.196077 2.997139 17 O 4.533547 3.730714 3.530534 4.460353 3.444145 18 O 5.162600 4.932043 3.323202 4.471661 4.649174 19 O 4.541123 3.333582 4.681164 5.116978 3.413047 20 H 3.291447 3.601734 2.538587 2.757416 4.192950 21 H 2.911262 2.519937 3.720865 3.516628 3.633314 22 H 1.073224 2.142234 3.360384 2.136590 3.426507 23 H 2.138459 3.368372 2.142057 1.072650 3.951732 6 7 8 9 10 6 H 0.000000 7 H 1.733675 0.000000 8 C 2.192852 2.166185 0.000000 9 H 2.339384 2.910153 1.072457 0.000000 10 H 2.837028 2.259839 1.082001 1.727232 0.000000 11 H 4.263283 4.146137 2.232812 2.547107 2.556393 12 H 2.519743 2.622329 3.539270 4.151934 4.246652 13 C 3.677064 4.341275 2.928594 2.986050 3.919778 14 C 3.075050 3.932052 3.211055 3.365471 4.263380 15 C 3.767918 4.766687 3.038317 2.565420 3.989164 16 C 2.617082 4.034542 3.371910 3.139019 4.426998 17 O 3.090827 4.495141 3.212097 2.594439 4.205769 18 O 4.708505 5.617285 3.645751 3.019883 4.407578 19 O 2.737031 4.308928 4.142793 3.900599 5.122214 20 H 4.656899 5.104159 3.662154 3.822983 4.535727 21 H 3.795429 4.516474 4.128606 4.394996 5.136847 22 H 4.263140 3.630397 3.975328 4.877093 4.464363 23 H 4.925511 4.286361 3.457176 4.283385 3.739645 11 12 13 14 15 11 H 0.000000 12 H 4.852415 0.000000 13 C 2.591688 3.674937 0.000000 14 C 3.667807 2.597781 1.398526 0.000000 15 C 2.878454 4.583666 1.470814 2.331805 0.000000 16 C 4.343327 3.092240 2.307014 1.480940 2.292004 17 O 3.900001 4.232237 2.296329 2.322518 1.392609 18 O 3.006197 5.732788 2.437644 3.508883 1.204205 19 O 5.432839 3.208955 3.474039 2.432811 3.412014 20 H 2.668113 4.330088 1.065349 2.180656 2.191557 21 H 4.476123 2.568996 2.190248 1.066725 3.274917 22 H 4.247418 2.438997 3.755760 3.354279 5.086228 23 H 2.457529 4.245442 3.288449 3.854738 4.425713 16 17 18 19 20 16 C 0.000000 17 O 1.399693 0.000000 18 O 3.431414 2.276290 0.000000 19 O 1.188324 2.260177 4.484116 0.000000 20 H 3.290291 3.255587 2.800477 4.430279 0.000000 21 H 2.201545 3.250924 4.409646 2.821973 2.604759 22 H 4.572431 5.397508 6.039417 5.160874 3.833262 23 H 5.087387 5.290584 4.953399 6.057459 2.989034 21 22 23 21 H 0.000000 22 H 3.174554 0.000000 23 H 4.140539 2.481124 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 -2.368812 -0.320294 0.792126 2 6 0 -1.529962 -1.229741 0.132428 3 6 0 -1.149729 1.423704 -0.285217 4 6 0 -2.186615 1.027020 0.570384 5 6 0 -1.219644 -0.922265 -1.326219 6 1 0 -0.427908 -1.545018 -1.696231 7 1 0 -2.109690 -1.170530 -1.888571 8 6 0 -0.898056 0.591245 -1.541511 9 1 0 0.099302 0.723873 -1.912793 10 1 0 -1.564137 0.983826 -2.298440 11 1 0 -0.875765 2.470575 -0.336077 12 1 0 -1.569363 -2.270561 0.429745 13 6 0 0.454826 0.732874 1.052003 14 6 0 0.336328 -0.657381 1.147003 15 6 0 1.578582 1.050042 0.157647 16 6 0 1.333809 -1.228183 0.212980 17 8 0 2.005137 -0.157657 -0.389045 18 8 0 2.099511 2.100372 -0.117213 19 8 0 1.602470 -2.355596 -0.049456 20 1 0 0.228165 1.405105 1.846797 21 1 0 0.111738 -1.189584 2.043787 22 1 0 -2.987501 -0.666468 1.597853 23 1 0 -2.666153 1.759699 1.189902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2051943 0.8784427 0.6737546 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.0599863972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.602963415 A.U. after 15 cycles Convg = 0.8949D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002765057 -0.000395584 0.001702751 2 6 0.011200532 -0.012439766 0.002680744 3 6 0.014569635 -0.011353545 -0.003572274 4 6 0.002653888 0.002701053 -0.003314551 5 6 0.002105795 -0.005384433 0.002676637 6 1 0.004762704 0.001709552 -0.002342027 7 1 -0.001271603 0.000428161 -0.001144182 8 6 -0.001292045 -0.005761274 -0.000378440 9 1 0.005436209 0.000532423 0.001633283 10 1 -0.001222859 0.001094585 0.000261743 11 1 -0.001414934 0.001889620 -0.006800786 12 1 -0.000317036 0.004342474 0.006565807 13 6 -0.020756492 0.003505701 0.009448037 14 6 -0.019212561 0.013058116 -0.004192846 15 6 0.011156743 0.003617829 0.019150972 16 6 0.004961040 -0.001383860 0.002004668 17 8 -0.003779392 0.002177622 0.000288565 18 8 -0.008039362 -0.001664487 -0.020050358 19 8 0.000285691 0.003225418 -0.005976219 20 1 0.000364411 0.000550267 0.001320839 21 1 -0.001798443 0.001081934 -0.000396760 22 1 -0.000512241 -0.000707327 0.001940206 23 1 -0.000644736 -0.000824478 -0.001505809 ------------------------------------------------------------------- Cartesian Forces: Max 0.020756492 RMS 0.006713749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022816794 RMS 0.003575940 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -4.55D-03 DEPred=-6.79D-03 R= 6.70D-01 SS= 1.41D+00 RLast= 4.01D-01 DXNew= 1.6971D+00 1.2033D+00 Trust test= 6.70D-01 RLast= 4.01D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 0 0 -1 -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00726 0.01226 0.01318 0.01521 Eigenvalues --- 0.01607 0.01827 0.02049 0.02186 0.03000 Eigenvalues --- 0.03344 0.03429 0.03603 0.03857 0.04294 Eigenvalues --- 0.04456 0.04554 0.04682 0.04993 0.05450 Eigenvalues --- 0.05559 0.06111 0.06767 0.07446 0.08278 Eigenvalues --- 0.08504 0.08932 0.09405 0.09930 0.10899 Eigenvalues --- 0.11908 0.12463 0.12685 0.13482 0.14538 Eigenvalues --- 0.15005 0.16071 0.18014 0.19873 0.20561 Eigenvalues --- 0.27945 0.28931 0.29243 0.29882 0.29913 Eigenvalues --- 0.30415 0.30979 0.35037 0.38483 0.38828 Eigenvalues --- 0.39597 0.40632 0.40812 0.40828 0.43205 Eigenvalues --- 0.45973 0.64521 0.68610 0.71861 0.82850 Eigenvalues --- 2.313781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.88985231D-03 EMin= 3.08115308D-03 Quartic linear search produced a step of -0.17641. Iteration 1 RMS(Cart)= 0.03446150 RMS(Int)= 0.00065412 Iteration 2 RMS(Cart)= 0.00094190 RMS(Int)= 0.00027834 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00027834 Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000877 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64964 -0.00146 -0.00263 -0.01751 -0.02027 2.62937 R2 2.60318 -0.00430 -0.00048 -0.00102 -0.00148 2.60170 R3 2.02810 -0.00016 0.00004 -0.00109 -0.00105 2.02705 R4 2.87741 -0.00405 0.00046 0.00226 0.00279 2.88020 R5 2.04689 -0.00713 -0.00041 -0.00213 -0.00254 2.04435 R6 4.15740 -0.02281 0.00000 0.00000 0.00000 4.15740 R7 2.64868 -0.00183 -0.00544 -0.00884 -0.01412 2.63456 R8 2.88739 -0.00441 0.00150 -0.00257 -0.00108 2.88631 R9 2.04718 -0.00704 -0.00043 -0.00213 -0.00256 2.04462 R10 4.15740 -0.02282 0.00000 0.00000 0.00000 4.15740 R11 2.02702 0.00004 -0.00016 0.00056 0.00039 2.02741 R12 2.02789 0.00546 0.00011 0.00982 0.00992 2.03782 R13 2.04410 0.00157 -0.00062 0.00547 0.00485 2.04895 R14 2.95214 -0.00223 -0.00546 -0.04437 -0.04976 2.90237 R15 2.02665 0.00540 0.00033 0.00836 0.00869 2.03534 R16 2.04469 0.00162 -0.00029 0.00329 0.00300 2.04769 R17 2.64283 0.00190 -0.00004 0.00831 0.00839 2.65122 R18 2.77944 0.00289 -0.00260 0.02333 0.02086 2.80030 R19 2.01322 0.00013 -0.00047 0.00019 -0.00029 2.01293 R20 2.79857 0.00397 0.00213 -0.00223 -0.00010 2.79847 R21 2.01582 -0.00047 -0.00015 -0.00400 -0.00415 2.01167 R22 2.63165 0.00133 0.00020 -0.00846 -0.00841 2.62324 R23 2.27562 -0.02158 0.00712 -0.04891 -0.04179 2.23382 R24 2.64504 0.00041 0.00028 -0.02505 -0.02498 2.62005 R25 2.24561 0.00653 -0.00213 0.02110 0.01897 2.26458 A1 2.07091 -0.00094 0.00286 -0.00535 -0.00285 2.06806 A2 2.08163 0.00262 -0.00103 0.02216 0.02101 2.10264 A3 2.10897 -0.00160 -0.00107 -0.00940 -0.01076 2.09822 A4 2.02825 0.00236 0.00227 0.01577 0.01778 2.04603 A5 2.06275 0.00054 0.00009 0.02160 0.02106 2.08381 A6 1.69289 0.00170 0.00623 0.00148 0.00765 1.70055 A7 2.05375 -0.00197 -0.00191 -0.03927 -0.04025 2.01350 A8 1.78888 -0.00484 -0.01187 -0.04914 -0.06084 1.72804 A9 1.72568 0.00152 0.00475 0.05225 0.05578 1.78146 A10 2.05959 0.00156 0.00245 0.00397 0.00616 2.06576 A11 2.08201 0.00052 0.00229 0.00595 0.00791 2.08992 A12 1.65052 0.00159 0.00797 0.00086 0.00902 1.65954 A13 2.03335 -0.00154 -0.00438 -0.01973 -0.02373 2.00962 A14 1.78089 -0.00361 -0.01371 -0.01081 -0.02452 1.75637 A15 1.71888 0.00096 0.00482 0.03089 0.03560 1.75447 A16 2.06339 0.00035 -0.00155 0.00922 0.00770 2.07110 A17 2.11293 -0.00188 0.00076 -0.01450 -0.01398 2.09895 A18 2.08285 0.00156 0.00185 0.01082 0.01246 2.09531 A19 1.94280 -0.00036 -0.00121 -0.00128 -0.00261 1.94019 A20 1.85875 -0.00015 0.00245 -0.01143 -0.00893 1.84982 A21 1.94939 -0.00048 -0.00098 0.01063 0.00956 1.95895 A22 1.86986 0.00013 0.00024 -0.00629 -0.00610 1.86376 A23 1.94211 0.00100 0.00094 0.00610 0.00722 1.94933 A24 1.89663 -0.00017 -0.00133 0.00074 -0.00072 1.89591 A25 1.96127 -0.00016 0.00239 0.00503 0.00717 1.96844 A26 1.95029 -0.00121 -0.00152 -0.00436 -0.00579 1.94450 A27 1.85055 0.00070 -0.00070 0.00180 0.00114 1.85169 A28 1.93795 0.00123 0.00005 0.00457 0.00478 1.94274 A29 1.89780 -0.00096 -0.00026 -0.00529 -0.00558 1.89222 A30 1.86026 0.00038 -0.00010 -0.00244 -0.00257 1.85769 A31 1.86675 -0.00033 0.00101 -0.03190 -0.03145 1.83530 A32 1.69102 -0.00140 -0.00822 -0.01309 -0.02212 1.66890 A33 1.67111 0.00069 0.00308 0.02908 0.03246 1.70358 A34 1.89696 -0.00138 0.00497 -0.02664 -0.02227 1.87469 A35 2.16344 0.00063 -0.00125 0.00920 0.00829 2.17173 A36 2.07160 0.00129 -0.00196 0.02570 0.02381 2.09541 A37 1.87463 0.00138 -0.00097 0.02468 0.02372 1.89834 A38 1.75203 -0.00135 -0.01146 0.02304 0.01114 1.76317 A39 1.65018 -0.00096 0.00677 -0.04370 -0.03684 1.61333 A40 1.85797 0.00133 -0.00494 0.01877 0.01382 1.87179 A41 2.17841 -0.00084 0.00268 -0.01504 -0.01219 2.16622 A42 2.07115 0.00006 0.00470 -0.00267 0.00191 2.07306 A43 1.86056 0.00012 -0.00171 0.00609 0.00467 1.86522 A44 2.28815 0.00021 0.00022 0.00846 0.00863 2.29678 A45 2.13448 -0.00033 0.00106 -0.01455 -0.01353 2.12094 A46 1.87500 -0.00174 0.00208 -0.00703 -0.00502 1.86998 A47 2.28795 0.00026 -0.00125 0.01183 0.01048 2.29842 A48 2.12023 0.00148 -0.00087 -0.00469 -0.00566 2.11457 A49 1.92572 0.00156 -0.00013 0.01114 0.01089 1.93661 D1 -0.72279 0.00205 0.00440 0.03994 0.04445 -0.67834 D2 2.97156 0.00100 0.00415 0.05602 0.05998 3.03153 D3 1.15624 -0.00190 -0.00516 -0.01128 -0.01653 1.13971 D4 2.63906 0.00186 0.00053 0.00406 0.00448 2.64354 D5 0.05022 0.00081 0.00028 0.02013 0.02001 0.07023 D6 -1.76510 -0.00209 -0.00903 -0.04716 -0.05649 -1.82159 D7 -0.02295 -0.00049 0.00183 -0.01068 -0.00889 -0.03185 D8 -2.92931 -0.00086 -0.00388 -0.03894 -0.04252 -2.97183 D9 2.89481 0.00025 0.00577 0.02991 0.03511 2.92993 D10 -0.01155 -0.00012 0.00006 0.00164 0.00149 -0.01005 D11 2.94368 -0.00112 -0.00760 -0.01619 -0.02397 2.91971 D12 -1.30709 -0.00124 -0.00653 -0.03104 -0.03770 -1.34479 D13 0.76106 -0.00180 -0.00719 -0.03128 -0.03881 0.72224 D14 -0.74773 0.00073 -0.00673 -0.01244 -0.01975 -0.76749 D15 1.28468 0.00062 -0.00566 -0.02730 -0.03348 1.25120 D16 -2.93035 0.00006 -0.00632 -0.02753 -0.03460 -2.96495 D17 1.12212 -0.00122 -0.00888 0.00425 -0.00417 1.11795 D18 -3.12865 -0.00133 -0.00781 -0.01060 -0.01790 3.13664 D19 -1.06050 -0.00189 -0.00847 -0.01084 -0.01902 -1.07952 D20 -0.88666 0.00109 0.00206 0.03557 0.03787 -0.84879 D21 -2.82490 -0.00025 0.01204 -0.00217 0.00991 -2.81499 D22 1.35945 0.00020 0.00796 0.00731 0.01528 1.37473 D23 1.18818 0.00286 0.00313 0.03983 0.04349 1.23167 D24 -0.75006 0.00152 0.01311 0.00208 0.01552 -0.73454 D25 -2.84889 0.00197 0.00903 0.01156 0.02090 -2.82800 D26 -2.98200 -0.00025 -0.00103 0.00065 -0.00097 -2.98297 D27 1.36294 -0.00159 0.00895 -0.03710 -0.02894 1.33401 D28 -0.73589 -0.00114 0.00487 -0.02761 -0.02357 -0.75945 D29 0.68834 -0.00147 -0.00667 -0.02061 -0.02733 0.66100 D30 -2.68433 -0.00158 -0.00118 0.00365 0.00256 -2.68177 D31 -2.95268 -0.00075 -0.00712 -0.04725 -0.05453 -3.00721 D32 -0.04217 -0.00086 -0.00164 -0.02299 -0.02464 -0.06680 D33 -1.16568 0.00142 0.00402 -0.00954 -0.00561 -1.17129 D34 1.74483 0.00131 0.00950 0.01473 0.02429 1.76912 D35 -0.56551 0.00142 0.00336 0.02081 0.02427 -0.54123 D36 -2.75758 0.00085 0.00263 0.01421 0.01684 -2.74074 D37 1.50554 0.00062 0.00392 0.01830 0.02218 1.52772 D38 3.06169 0.00017 0.00200 0.03962 0.04169 3.10338 D39 0.86961 -0.00040 0.00127 0.03302 0.03426 0.90387 D40 -1.15045 -0.00064 0.00256 0.03711 0.03960 -1.11085 D41 1.21241 0.00169 0.00534 0.01677 0.02240 1.23480 D42 -0.97967 0.00112 0.00461 0.01017 0.01496 -0.96470 D43 -2.99973 0.00088 0.00590 0.01425 0.02031 -2.97942 D44 1.12779 -0.00021 -0.00550 0.02656 0.02085 1.14864 D45 3.08216 -0.00231 -0.00301 -0.01512 -0.01776 3.06441 D46 -1.10868 -0.00111 -0.00596 0.01451 0.00861 -1.10006 D47 -0.96509 -0.00153 -0.00710 0.02449 0.01713 -0.94796 D48 0.98928 -0.00362 -0.00461 -0.01719 -0.02148 0.96781 D49 3.08163 -0.00243 -0.00756 0.01244 0.00489 3.08652 D50 -3.05157 0.00085 -0.00003 0.03845 0.03834 -3.01323 D51 -1.09719 -0.00125 0.00246 -0.00323 -0.00027 -1.09746 D52 0.99515 -0.00005 -0.00049 0.02640 0.02610 1.02125 D53 -0.13102 0.00049 0.00209 0.00844 0.01049 -0.12054 D54 2.06776 -0.00026 0.00196 0.01014 0.01217 2.07992 D55 -2.17408 0.00033 0.00170 0.00661 0.00841 -2.16568 D56 -2.31403 0.00057 0.00371 -0.00254 0.00100 -2.31302 D57 -0.11525 -0.00018 0.00358 -0.00084 0.00268 -0.11257 D58 1.92610 0.00041 0.00332 -0.00437 -0.00108 1.92502 D59 1.91440 -0.00007 0.00369 0.00112 0.00468 1.91907 D60 -2.17001 -0.00083 0.00356 0.00282 0.00636 -2.16365 D61 -0.12867 -0.00024 0.00331 -0.00071 0.00260 -0.12607 D62 -0.13359 -0.00118 0.00379 -0.03919 -0.03531 -0.16890 D63 1.73098 -0.00159 -0.01124 0.00447 -0.00661 1.72437 D64 -2.02931 -0.00057 -0.00615 0.00728 0.00121 -2.02811 D65 -1.94210 0.00109 0.01070 -0.00043 0.00994 -1.93216 D66 -0.07754 0.00068 -0.00433 0.04323 0.03864 -0.03890 D67 2.44535 0.00169 0.00076 0.04603 0.04646 2.49181 D68 1.77516 -0.00018 0.00801 -0.02157 -0.01359 1.76157 D69 -2.64347 -0.00059 -0.00702 0.02209 0.01511 -2.62836 D70 -0.12057 0.00042 -0.00194 0.02489 0.02293 -0.09764 D71 -1.80721 0.00152 -0.00010 0.01700 0.01663 -1.79058 D72 1.33337 -0.00046 -0.01325 0.00754 -0.00601 1.32736 D73 0.12220 0.00023 -0.00124 -0.02979 -0.03081 0.09138 D74 -3.02041 -0.00174 -0.01439 -0.03925 -0.05346 -3.07386 D75 2.72305 0.00124 0.00139 -0.01496 -0.01349 2.70956 D76 -0.41955 -0.00073 -0.01176 -0.02442 -0.03613 -0.45568 D77 1.95702 0.00004 0.00187 0.00071 0.00227 1.95929 D78 -1.19025 0.00208 0.00714 0.02336 0.03041 -1.15985 D79 0.00585 -0.00135 0.00832 -0.04112 -0.03287 -0.02702 D80 -3.14142 0.00069 0.01359 -0.01846 -0.00474 3.13703 D81 -2.56210 -0.00187 0.00416 -0.03785 -0.03395 -2.59605 D82 0.57381 0.00017 0.00943 -0.01519 -0.00581 0.56800 D83 -0.11916 -0.00134 0.00712 0.00018 0.00755 -0.11161 D84 3.02333 0.00042 0.01888 0.00860 0.02740 3.05073 D85 0.07292 0.00167 -0.00969 0.02495 0.01509 0.08801 D86 -3.06366 -0.00013 -0.01437 0.00486 -0.00952 -3.07318 Item Value Threshold Converged? Maximum Force 0.021579 0.000450 NO RMS Force 0.002493 0.000300 NO Maximum Displacement 0.121636 0.001800 NO RMS Displacement 0.034911 0.001200 NO Predicted change in Energy=-2.134646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310260 -0.874012 -0.656130 2 6 0 -1.467455 -0.032036 -1.374991 3 6 0 -1.384843 0.060158 1.331704 4 6 0 -2.282323 -0.813214 0.719002 5 6 0 -1.280678 1.385092 -0.845977 6 1 0 -0.454741 1.877272 -1.334303 7 1 0 -2.177194 1.928054 -1.123587 8 6 0 -1.139116 1.420884 0.682936 9 1 0 -0.188255 1.831441 0.978491 10 1 0 -1.897014 2.084921 1.081445 11 1 0 -1.258423 0.033502 2.405930 12 1 0 -1.401583 -0.138004 -2.449597 13 6 0 0.415901 -1.027534 0.688081 14 6 0 0.440106 -0.902551 -0.709097 15 6 0 1.381769 -0.047308 1.237757 16 6 0 1.380827 0.193563 -1.035606 17 8 0 1.850766 0.700373 0.166313 18 8 0 1.740416 0.165389 2.343862 19 8 0 1.729904 0.658672 -2.083408 20 1 0 0.224595 -1.937239 1.208162 21 1 0 0.353854 -1.721756 -1.383400 22 1 0 -2.841463 -1.663696 -1.150948 23 1 0 -2.799151 -1.549718 1.303362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391404 0.000000 3 C 2.383392 2.709524 0.000000 4 C 1.376759 2.378877 1.394150 0.000000 5 C 2.489906 1.524137 2.551195 2.878368 0.000000 6 H 3.387097 2.161643 3.357764 3.846404 1.078366 7 H 2.843905 2.099735 3.185170 3.304653 1.084258 8 C 2.903657 2.540442 1.527369 2.509864 1.535870 9 H 3.807146 3.263092 2.166569 3.383290 2.172855 10 H 3.456186 3.271101 2.103476 2.946016 2.141165 11 H 3.362463 3.787262 1.081968 2.147330 3.521675 12 H 2.141010 1.081825 3.786527 3.357324 2.214957 13 C 3.043423 2.965520 2.200000 2.706898 3.324527 14 C 2.751024 2.200000 2.902088 3.075559 2.865858 15 C 4.230996 3.865846 2.770292 3.779059 3.671831 16 C 3.861067 2.877288 3.642922 4.184605 2.922210 17 O 4.524294 3.731304 3.498167 4.436083 3.361475 18 O 5.146677 4.915209 3.286758 4.447501 4.559579 19 O 4.550733 3.346944 4.660779 5.110569 3.335045 20 H 3.321374 3.628431 2.568102 2.790581 4.186074 21 H 2.888788 2.484430 3.683758 3.492130 3.551482 22 H 1.072671 2.144857 3.355142 2.129006 3.438629 23 H 2.129602 3.354154 2.143075 1.072859 3.941894 6 7 8 9 10 6 H 0.000000 7 H 1.736037 0.000000 8 C 2.178511 2.144376 0.000000 9 H 2.328547 2.895503 1.077054 0.000000 10 H 2.821189 2.228289 1.083588 1.730523 0.000000 11 H 4.246732 4.109861 2.215350 2.532869 2.523961 12 H 2.490327 2.574582 3.508815 4.135537 4.201797 13 C 3.644990 4.329178 2.900493 2.936508 3.897652 14 C 2.986477 3.877420 3.135291 3.273759 4.194420 15 C 3.700307 4.705764 2.969559 2.462091 3.914237 16 C 2.508666 3.959257 3.287829 3.033356 4.336287 17 O 2.992040 4.404033 3.118563 2.469121 4.098817 18 O 4.612825 5.520675 3.553400 2.891321 4.302232 19 O 2.611287 4.218768 4.057697 3.798678 5.020460 20 H 4.634233 5.113329 3.662317 3.798176 4.549181 21 H 3.689070 4.449137 4.046590 4.300885 5.062870 22 H 4.274168 3.652762 3.971870 4.877499 4.464044 23 H 4.919125 4.286235 3.459064 4.284221 3.751492 11 12 13 14 15 11 H 0.000000 12 H 4.860664 0.000000 13 C 2.623007 3.733569 0.000000 14 C 3.669413 2.646827 1.402966 0.000000 15 C 2.888213 4.620807 1.481854 2.325600 0.000000 16 C 4.339981 3.138649 2.322339 1.480888 2.286089 17 O 3.889430 4.257186 2.305806 2.307741 1.388156 18 O 3.002380 5.739465 2.432903 3.485952 1.182089 19 O 5.429098 3.251923 3.500150 2.447392 3.413173 20 H 2.741862 4.388725 1.065197 2.189272 2.216251 21 H 4.476538 2.593571 2.185595 1.064528 3.275798 22 H 4.247102 2.467282 3.794357 3.397539 5.114129 23 H 2.469024 4.246273 3.314785 3.868023 4.443156 16 17 18 19 20 16 C 0.000000 17 O 1.386473 0.000000 18 O 3.398661 2.245018 0.000000 19 O 1.198362 2.253351 4.454678 0.000000 20 H 3.303285 3.269080 2.829942 4.454116 0.000000 21 H 2.200927 3.241768 4.401857 2.837245 2.603716 22 H 4.614158 5.416734 6.045896 5.211552 3.878264 23 H 5.097256 5.289378 4.963053 6.071206 3.049962 21 22 23 21 H 0.000000 22 H 3.204287 0.000000 23 H 4.146050 2.457319 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 -2.397042 -0.308766 0.748314 2 6 0 -1.553550 -1.225341 0.128302 3 6 0 -1.137003 1.416012 -0.309040 4 6 0 -2.197614 1.032562 0.510547 5 6 0 -1.139838 -0.931127 -1.308804 6 1 0 -0.326378 -1.567990 -1.617934 7 1 0 -1.993248 -1.192069 -1.924609 8 6 0 -0.812902 0.553561 -1.527233 9 1 0 0.208060 0.687175 -1.843193 10 1 0 -1.434450 0.926022 -2.332909 11 1 0 -0.886795 2.463986 -0.408040 12 1 0 -1.629788 -2.273944 0.383185 13 6 0 0.433577 0.757757 1.083792 14 6 0 0.304700 -0.637759 1.148916 15 6 0 1.566590 1.056578 0.176666 16 6 0 1.321536 -1.215444 0.240425 17 8 0 1.988263 -0.154938 -0.353804 18 8 0 2.077629 2.077187 -0.130792 19 8 0 1.594680 -2.350122 -0.031546 20 1 0 0.200603 1.422071 1.883201 21 1 0 0.042806 -1.172638 2.031263 22 1 0 -3.072623 -0.625888 1.518799 23 1 0 -2.723489 1.768061 1.088062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202872 0.8905616 0.6811965 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1315903291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603613943 A.U. after 14 cycles Convg = 0.8268D-08 -V/T = 2.0021 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 -0.002139537 -0.000429509 0.003565301 2 6 0.016719612 -0.002595302 0.000119091 3 6 0.014876822 -0.007154078 -0.000480688 4 6 -0.001815176 -0.000693261 -0.001872581 5 6 -0.002224038 -0.001599358 -0.008906828 6 1 0.000857020 -0.000612491 -0.001212281 7 1 -0.000051409 0.000409927 -0.001458264 8 6 0.000690205 -0.001118771 0.009917637 9 1 0.000939895 0.000090410 0.000957354 10 1 -0.000047544 0.000101468 0.001716754 11 1 -0.000087367 -0.001297651 -0.005923313 12 1 0.001454419 -0.000997945 0.006081873 13 6 -0.016692766 0.014107452 -0.000265512 14 6 -0.016041560 0.002603370 -0.005319167 15 6 -0.003661202 -0.005993321 -0.010671481 16 6 0.005274577 0.005142154 -0.013042775 17 8 0.000872862 0.004638671 -0.000368076 18 8 0.004438939 0.001855873 0.019463801 19 8 -0.005058004 -0.006154750 0.007451861 20 1 0.000003332 0.001332559 0.001865170 21 1 -0.000170113 -0.000336586 -0.001615621 22 1 0.000954245 -0.000691663 -0.000010382 23 1 0.000906788 -0.000607199 0.000008129 ------------------------------------------------------------------- Cartesian Forces: Max 0.019463801 RMS 0.006101717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019893379 RMS 0.003152035 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 DE= -6.51D-04 DEPred=-2.13D-03 R= 3.05D-01 Trust test= 3.05D-01 RLast= 2.89D-01 DXMaxT set to 1.20D+00 ITU= 0 1 0 1 0 0 0 -1 -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00803 0.01240 0.01319 0.01422 Eigenvalues --- 0.01719 0.01796 0.02094 0.02236 0.03041 Eigenvalues --- 0.03430 0.03487 0.03595 0.04017 0.04251 Eigenvalues --- 0.04456 0.04537 0.04670 0.04991 0.05510 Eigenvalues --- 0.05533 0.05855 0.06759 0.07458 0.08259 Eigenvalues --- 0.08440 0.08914 0.09485 0.09789 0.11059 Eigenvalues --- 0.11615 0.12053 0.12614 0.13544 0.14136 Eigenvalues --- 0.14950 0.16313 0.16905 0.19804 0.22332 Eigenvalues --- 0.28381 0.28932 0.29461 0.29897 0.30031 Eigenvalues --- 0.30582 0.31085 0.35093 0.38325 0.38723 Eigenvalues --- 0.39424 0.39814 0.40808 0.40818 0.43821 Eigenvalues --- 0.45997 0.66899 0.71859 0.75032 0.89539 Eigenvalues --- 2.096161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.94628955D-04 EMin= 3.12042836D-03 Quartic linear search produced a step of -0.40463. Iteration 1 RMS(Cart)= 0.01998781 RMS(Int)= 0.00023787 Iteration 2 RMS(Cart)= 0.00026664 RMS(Int)= 0.00010834 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010834 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62937 0.00243 0.00820 -0.00030 0.00798 2.63735 R2 2.60170 -0.00252 0.00060 -0.00535 -0.00469 2.59701 R3 2.02705 0.00004 0.00042 0.00011 0.00053 2.02758 R4 2.88020 -0.00211 -0.00113 -0.00446 -0.00566 2.87455 R5 2.04435 -0.00585 0.00103 -0.00747 -0.00644 2.03792 R6 4.15740 -0.01810 0.00000 0.00000 0.00000 4.15740 R7 2.63456 0.00061 0.00571 -0.00056 0.00513 2.63969 R8 2.88631 -0.00205 0.00044 -0.00667 -0.00624 2.88007 R9 2.04462 -0.00586 0.00103 -0.00707 -0.00604 2.03858 R10 4.15740 -0.01850 0.00000 0.00000 0.00000 4.15740 R11 2.02741 -0.00002 -0.00016 0.00040 0.00024 2.02765 R12 2.03782 0.00093 -0.00402 0.00506 0.00104 2.03886 R13 2.04895 0.00062 -0.00196 0.00254 0.00057 2.04952 R14 2.90237 0.00992 0.02014 0.02393 0.04399 2.94636 R15 2.03534 0.00113 -0.00352 0.00399 0.00048 2.03581 R16 2.04769 0.00073 -0.00121 0.00188 0.00067 2.04835 R17 2.65122 0.00092 -0.00340 -0.00364 -0.00707 2.64415 R18 2.80030 0.00108 -0.00844 0.00382 -0.00473 2.79557 R19 2.01293 -0.00023 0.00012 0.00168 0.00180 2.01473 R20 2.79847 0.00084 0.00004 0.00482 0.00494 2.80341 R21 2.01167 0.00130 0.00168 0.00090 0.00258 2.01425 R22 2.62324 0.00644 0.00340 0.01346 0.01686 2.64009 R23 2.23382 0.01989 0.01691 0.00085 0.01776 2.25158 R24 2.62005 0.00567 0.01011 0.00299 0.01319 2.63324 R25 2.26458 -0.01038 -0.00768 -0.00329 -0.01097 2.25361 A1 2.06806 0.00057 0.00115 -0.00098 0.00028 2.06834 A2 2.10264 -0.00048 -0.00850 0.00167 -0.00689 2.09575 A3 2.09822 -0.00030 0.00435 -0.00208 0.00225 2.10046 A4 2.04603 0.00094 -0.00719 0.00852 0.00146 2.04749 A5 2.08381 -0.00034 -0.00852 0.00504 -0.00352 2.08029 A6 1.70055 -0.00072 -0.00310 -0.00793 -0.01117 1.68937 A7 2.01350 -0.00006 0.01629 -0.00510 0.01093 2.02444 A8 1.72804 0.00046 0.02462 -0.00230 0.02227 1.75031 A9 1.78146 -0.00066 -0.02257 -0.00478 -0.02688 1.75458 A10 2.06576 0.00193 -0.00249 0.00848 0.00606 2.07181 A11 2.08992 -0.00082 -0.00320 -0.00187 -0.00496 2.08496 A12 1.65954 -0.00073 -0.00365 -0.00181 -0.00567 1.65387 A13 2.00962 -0.00060 0.00960 -0.00280 0.00658 2.01619 A14 1.75637 -0.00068 0.00992 -0.00750 0.00249 1.75886 A15 1.75447 0.00044 -0.01440 0.00192 -0.01228 1.74219 A16 2.07110 -0.00033 -0.00312 0.00431 0.00121 2.07231 A17 2.09895 0.00011 0.00566 -0.00335 0.00233 2.10128 A18 2.09531 -0.00001 -0.00504 -0.00183 -0.00685 2.08845 A19 1.94019 -0.00042 0.00106 -0.00203 -0.00096 1.93924 A20 1.84982 0.00034 0.00361 -0.00258 0.00102 1.85084 A21 1.95895 -0.00178 -0.00387 -0.00014 -0.00396 1.95499 A22 1.86376 -0.00047 0.00247 0.00042 0.00290 1.86667 A23 1.94933 0.00103 -0.00292 0.00153 -0.00150 1.94783 A24 1.89591 0.00138 0.00029 0.00276 0.00312 1.89903 A25 1.96844 -0.00156 -0.00290 -0.00614 -0.00890 1.95954 A26 1.94450 0.00006 0.00234 -0.00084 0.00141 1.94591 A27 1.85169 -0.00024 -0.00046 0.00368 0.00319 1.85487 A28 1.94274 0.00055 -0.00194 -0.00151 -0.00360 1.93914 A29 1.89222 0.00175 0.00226 0.00271 0.00502 1.89724 A30 1.85769 -0.00047 0.00104 0.00308 0.00414 1.86182 A31 1.83530 0.00248 0.01273 0.00262 0.01535 1.85064 A32 1.66890 -0.00069 0.00895 -0.00393 0.00528 1.67418 A33 1.70358 -0.00151 -0.01314 -0.01151 -0.02472 1.67885 A34 1.87469 0.00222 0.00901 -0.00103 0.00818 1.88287 A35 2.17173 -0.00080 -0.00335 0.01163 0.00822 2.17995 A36 2.09541 -0.00153 -0.00963 -0.00360 -0.01333 2.08208 A37 1.89834 0.00000 -0.00960 0.00147 -0.00833 1.89001 A38 1.76317 -0.00061 -0.00451 -0.02506 -0.02938 1.73379 A39 1.61333 -0.00006 0.01491 -0.00872 0.00630 1.61963 A40 1.87179 0.00056 -0.00559 0.00483 -0.00092 1.87087 A41 2.16622 0.00025 0.00493 0.00867 0.01345 2.17968 A42 2.07306 -0.00048 -0.00077 0.00542 0.00448 2.07754 A43 1.86522 -0.00180 -0.00189 -0.00127 -0.00335 1.86187 A44 2.29678 -0.00190 -0.00349 0.00291 -0.00044 2.29634 A45 2.12094 0.00369 0.00548 -0.00189 0.00372 2.12466 A46 1.86998 -0.00045 0.00203 -0.00223 -0.00011 1.86987 A47 2.29842 -0.00359 -0.00424 -0.00699 -0.01121 2.28721 A48 2.11457 0.00403 0.00229 0.00910 0.01141 2.12598 A49 1.93661 -0.00067 -0.00441 -0.00294 -0.00739 1.92922 D1 -0.67834 -0.00092 -0.01798 0.00902 -0.00900 -0.68734 D2 3.03153 -0.00190 -0.02427 -0.00498 -0.02917 3.00237 D3 1.13971 -0.00055 0.00669 0.00415 0.01080 1.15051 D4 2.64354 0.00046 -0.00181 0.01798 0.01617 2.65971 D5 0.07023 -0.00052 -0.00810 0.00398 -0.00399 0.06624 D6 -1.82159 0.00083 0.02286 0.01311 0.03597 -1.78562 D7 -0.03185 0.00012 0.00360 0.00268 0.00626 -0.02559 D8 -2.97183 0.00145 0.01720 0.00770 0.02483 -2.94700 D9 2.92993 -0.00127 -0.01421 -0.00586 -0.01996 2.90997 D10 -0.01005 0.00005 -0.00060 -0.00083 -0.00139 -0.01144 D11 2.91971 -0.00028 0.00970 -0.01355 -0.00379 2.91592 D12 -1.34479 -0.00085 0.01525 -0.01554 -0.00025 -1.34504 D13 0.72224 0.00005 0.01571 -0.01388 0.00199 0.72423 D14 -0.76749 0.00056 0.00799 0.00295 0.01117 -0.75632 D15 1.25120 -0.00001 0.01355 0.00096 0.01471 1.26591 D16 -2.96495 0.00089 0.01400 0.00262 0.01695 -2.94800 D17 1.11795 0.00003 0.00169 -0.00546 -0.00391 1.11404 D18 3.13664 -0.00054 0.00724 -0.00745 -0.00037 3.13627 D19 -1.07952 0.00037 0.00769 -0.00579 0.00187 -1.07764 D20 -0.84879 -0.00052 -0.01532 -0.02060 -0.03578 -0.88457 D21 -2.81499 -0.00087 -0.00401 -0.01523 -0.01923 -2.83422 D22 1.37473 -0.00027 -0.00618 -0.01461 -0.02071 1.35402 D23 1.23167 0.00039 -0.01760 -0.01430 -0.03191 1.19976 D24 -0.73454 0.00004 -0.00628 -0.00894 -0.01535 -0.74989 D25 -2.82800 0.00064 -0.00846 -0.00831 -0.01684 -2.84483 D26 -2.98297 0.00028 0.00039 -0.02191 -0.02128 -3.00426 D27 1.33401 -0.00008 0.01171 -0.01654 -0.00473 1.32928 D28 -0.75945 0.00053 0.00954 -0.01591 -0.00621 -0.76567 D29 0.66100 0.00061 0.01106 -0.00893 0.00216 0.66317 D30 -2.68177 -0.00069 -0.00104 -0.01413 -0.01519 -2.69696 D31 -3.00721 0.00151 0.02207 -0.00187 0.02023 -2.98699 D32 -0.06680 0.00020 0.00997 -0.00707 0.00287 -0.06393 D33 -1.17129 0.00137 0.00227 -0.00118 0.00117 -1.17013 D34 1.76912 0.00007 -0.00983 -0.00638 -0.01619 1.75293 D35 -0.54123 -0.00023 -0.00982 0.00585 -0.00402 -0.54526 D36 -2.74074 0.00022 -0.00681 0.01341 0.00663 -2.73412 D37 1.52772 0.00088 -0.00898 0.00808 -0.00085 1.52687 D38 3.10338 -0.00097 -0.01687 -0.00097 -0.01798 3.08540 D39 0.90387 -0.00052 -0.01386 0.00659 -0.00733 0.89654 D40 -1.11085 0.00014 -0.01602 0.00126 -0.01481 -1.12565 D41 1.23480 -0.00091 -0.00906 0.00187 -0.00737 1.22743 D42 -0.96470 -0.00046 -0.00605 0.00943 0.00328 -0.96143 D43 -2.97942 0.00020 -0.00822 0.00410 -0.00420 -2.98362 D44 1.14864 -0.00068 -0.00844 -0.01897 -0.02740 1.12124 D45 3.06441 0.00194 0.00718 -0.02081 -0.01375 3.05066 D46 -1.10006 -0.00008 -0.00349 -0.02762 -0.03105 -1.13111 D47 -0.94796 -0.00235 -0.00693 -0.02571 -0.03269 -0.98065 D48 0.96781 0.00028 0.00869 -0.02754 -0.01904 0.94877 D49 3.08652 -0.00174 -0.00198 -0.03436 -0.03634 3.05018 D50 -3.01323 -0.00164 -0.01551 -0.02099 -0.03661 -3.04984 D51 -1.09746 0.00098 0.00011 -0.02283 -0.02296 -1.12042 D52 1.02125 -0.00103 -0.01056 -0.02964 -0.04026 0.98099 D53 -0.12054 -0.00023 -0.00424 0.00650 0.00224 -0.11830 D54 2.07992 -0.00093 -0.00492 -0.00069 -0.00566 2.07426 D55 -2.16568 -0.00013 -0.00340 0.00383 0.00035 -2.16532 D56 -2.31302 0.00091 -0.00041 0.00811 0.00776 -2.30526 D57 -0.11257 0.00020 -0.00109 0.00092 -0.00013 -0.11270 D58 1.92502 0.00100 0.00044 0.00544 0.00588 1.93090 D59 1.91907 0.00002 -0.00189 0.00498 0.00313 1.92221 D60 -2.16365 -0.00069 -0.00257 -0.00221 -0.00476 -2.16842 D61 -0.12607 0.00011 -0.00105 0.00231 0.00125 -0.12482 D62 -0.16890 0.00054 0.01429 0.02048 0.03477 -0.13413 D63 1.72437 0.00010 0.00268 -0.00531 -0.00268 1.72168 D64 -2.02811 0.00048 -0.00049 0.02607 0.02568 -2.00242 D65 -1.93216 -0.00037 -0.00402 0.02419 0.02023 -1.91194 D66 -0.03890 -0.00081 -0.01563 -0.00161 -0.01722 -0.05613 D67 2.49181 -0.00044 -0.01880 0.02978 0.01114 2.50295 D68 1.76157 0.00017 0.00550 0.01372 0.01917 1.78074 D69 -2.62836 -0.00027 -0.00611 -0.01208 -0.01828 -2.64664 D70 -0.09764 0.00010 -0.00928 0.01931 0.01009 -0.08756 D71 -1.79058 -0.00171 -0.00673 0.01351 0.00700 -1.78358 D72 1.32736 -0.00207 0.00243 0.00073 0.00338 1.33074 D73 0.09138 0.00115 0.01247 0.01468 0.02712 0.11850 D74 -3.07386 0.00078 0.02163 0.00189 0.02350 -3.05037 D75 2.70956 0.00084 0.00546 0.03028 0.03569 2.74525 D76 -0.45568 0.00047 0.01462 0.01749 0.03206 -0.42362 D77 1.95929 -0.00002 -0.00092 -0.01968 -0.02065 1.93864 D78 -1.15985 0.00030 -0.01230 -0.01353 -0.02589 -1.18574 D79 -0.02702 0.00004 0.01330 -0.01234 0.00096 -0.02606 D80 3.13703 0.00036 0.00192 -0.00619 -0.00428 3.13274 D81 -2.59605 -0.00058 0.01374 -0.04310 -0.02929 -2.62534 D82 0.56800 -0.00026 0.00235 -0.03695 -0.03453 0.53347 D83 -0.11161 -0.00100 -0.00306 -0.02313 -0.02615 -0.13776 D84 3.05073 -0.00060 -0.01109 -0.01199 -0.02290 3.02783 D85 0.08801 0.00064 -0.00611 0.02215 0.01607 0.10408 D86 -3.07318 0.00025 0.00385 0.01655 0.02039 -3.05279 Item Value Threshold Converged? Maximum Force 0.019893 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.092190 0.001800 NO RMS Displacement 0.019990 0.001200 NO Predicted change in Energy=-1.135884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303174 -0.865603 -0.662912 2 6 0 -1.453466 -0.016954 -1.373939 3 6 0 -1.392447 0.061363 1.336328 4 6 0 -2.282878 -0.814075 0.710250 5 6 0 -1.277078 1.398045 -0.844275 6 1 0 -0.444759 1.890912 -1.322175 7 1 0 -2.172142 1.939233 -1.131068 8 6 0 -1.147308 1.428606 0.709161 9 1 0 -0.197108 1.836712 1.011085 10 1 0 -1.909805 2.087269 1.108776 11 1 0 -1.262454 0.010681 2.406039 12 1 0 -1.364019 -0.136369 -2.441986 13 6 0 0.411390 -1.018129 0.687583 14 6 0 0.437033 -0.924070 -0.708241 15 6 0 1.378562 -0.037141 1.226767 16 6 0 1.368165 0.177054 -1.056514 17 8 0 1.832518 0.716429 0.141466 18 8 0 1.749652 0.178301 2.338304 19 8 0 1.708335 0.609887 -2.114406 20 1 0 0.214082 -1.911310 1.235279 21 1 0 0.337492 -1.748291 -1.376735 22 1 0 -2.811307 -1.664311 -1.167977 23 1 0 -2.783642 -1.565984 1.289189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395624 0.000000 3 C 2.384460 2.712085 0.000000 4 C 1.374278 2.380582 1.396866 0.000000 5 C 2.491960 1.521144 2.560285 2.884729 0.000000 6 H 3.389204 2.158732 3.363481 3.850505 1.078917 7 H 2.846654 2.098129 3.197244 3.314124 1.084562 8 C 2.912387 2.553954 1.524068 2.513789 1.559146 9 H 3.813172 3.271521 2.164829 3.386386 2.191146 10 H 3.465987 3.286316 2.103268 2.952254 2.165590 11 H 3.356997 3.784902 1.078771 2.144105 3.534053 12 H 2.139836 1.078418 3.783592 3.352638 2.216905 13 C 3.035779 2.954643 2.200000 2.702079 3.321959 14 C 2.741206 2.200000 2.915191 3.069550 2.889447 15 C 4.220475 3.845056 2.774923 3.778433 3.660791 16 C 3.836767 2.846050 3.655141 4.175393 2.921160 17 O 4.500422 3.692153 3.501030 4.427465 3.332547 18 O 5.149993 4.907019 3.300063 4.460568 4.558254 19 O 4.513990 3.307296 4.671540 5.092753 3.338730 20 H 3.321627 3.630058 2.546092 2.777479 4.183292 21 H 2.874334 2.490997 3.691645 3.477730 3.576280 22 H 1.072952 2.144747 3.355988 2.128350 3.440446 23 H 2.128868 3.355758 2.141472 1.072987 3.950553 6 7 8 9 10 6 H 0.000000 7 H 1.738594 0.000000 8 C 2.198552 2.167364 0.000000 9 H 2.346992 2.915491 1.077306 0.000000 10 H 2.845073 2.260008 1.083943 1.733682 0.000000 11 H 4.254818 4.130130 2.214309 2.532834 2.532622 12 H 2.491763 2.584510 3.525030 4.144687 4.224969 13 C 3.637945 4.327599 2.901123 2.936842 3.899852 14 C 3.013072 3.896804 3.170844 3.313629 4.228163 15 C 3.679537 4.698184 2.965864 2.457759 3.916682 16 C 2.508900 3.955326 3.318373 3.078882 4.368351 17 O 2.950873 4.376288 3.115901 2.476016 4.101204 18 O 4.598651 5.524300 3.551021 2.881270 4.306684 19 O 2.627636 4.218082 4.098478 3.860635 5.065816 20 H 4.629421 5.110806 3.644889 3.777170 4.529408 21 H 3.722726 4.467263 4.080228 4.340475 5.093096 22 H 4.273633 3.659975 3.982294 4.882572 4.480029 23 H 4.923386 4.303268 3.461443 4.283204 3.760637 11 12 13 14 15 11 H 0.000000 12 H 4.851318 0.000000 13 C 2.610229 3.704563 0.000000 14 C 3.668890 2.621095 1.399225 0.000000 15 C 2.892739 4.581631 1.479350 2.327525 0.000000 16 C 4.351680 3.079382 2.320723 1.483501 2.293330 17 O 3.899388 4.197540 2.307930 2.315301 1.397076 18 O 3.017527 5.713593 2.438702 3.495658 1.191486 19 O 5.442339 3.178611 3.490508 2.438551 3.419185 20 H 2.691633 4.377568 1.066149 2.191259 2.206489 21 H 4.468019 2.574528 2.190892 1.065895 3.284826 22 H 4.240062 2.460153 3.774444 3.363188 5.092885 23 H 2.459113 4.240377 3.297014 3.843765 4.434546 16 17 18 19 20 16 C 0.000000 17 O 1.393451 0.000000 18 O 3.416186 2.263304 0.000000 19 O 1.192558 2.261798 4.473768 0.000000 20 H 3.308396 3.274259 2.817998 4.450799 0.000000 21 H 2.207210 3.258049 4.416726 2.825663 2.620004 22 H 4.568483 5.380305 6.040826 5.147317 3.871644 23 H 5.077204 5.275947 4.969299 6.041252 3.018030 21 22 23 21 H 0.000000 22 H 3.156829 0.000000 23 H 4.108755 2.459288 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 -2.381995 -0.337428 0.744112 2 6 0 -1.527996 -1.232254 0.097785 3 6 0 -1.147930 1.426087 -0.281923 4 6 0 -2.198558 1.008974 0.538706 5 6 0 -1.131318 -0.907795 -1.334435 6 1 0 -0.308435 -1.525436 -1.659155 7 1 0 -1.985551 -1.170431 -1.948912 8 6 0 -0.821573 0.608236 -1.525866 9 1 0 0.197393 0.759147 -1.841339 10 1 0 -1.452813 0.994695 -2.317772 11 1 0 -0.902746 2.475133 -0.337898 12 1 0 -1.575906 -2.279878 0.349132 13 6 0 0.434179 0.743450 1.085899 14 6 0 0.310129 -0.648484 1.156327 15 6 0 1.562641 1.053679 0.181018 16 6 0 1.314968 -1.225709 0.230107 17 8 0 1.972307 -0.158797 -0.379247 18 8 0 2.080979 2.085948 -0.111189 19 8 0 1.578806 -2.358837 -0.031815 20 1 0 0.200133 1.417603 1.877994 21 1 0 0.040937 -1.193010 2.032203 22 1 0 -3.032717 -0.683116 1.524038 23 1 0 -2.712308 1.726248 1.149344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2104712 0.8943980 0.6829703 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5240082613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.604822132 A.U. after 14 cycles Convg = 0.5378D-08 -V/T = 2.0022 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 0.000693523 0.000655759 -0.000579337 2 6 0.013441307 -0.007501499 0.003876089 3 6 0.013064970 -0.009475564 -0.003513570 4 6 -0.000146758 0.001292617 0.001424748 5 6 0.000023303 -0.001100524 0.000600210 6 1 0.000549179 -0.000141246 -0.000281181 7 1 0.000279665 0.000509850 -0.000156526 8 6 -0.000126721 -0.001580217 -0.000561560 9 1 0.000476721 0.000300787 0.000500981 10 1 -0.000140179 0.000161035 0.000100554 11 1 -0.000025825 -0.000446147 -0.003548219 12 1 0.000642589 0.000269692 0.003482767 13 6 -0.015586059 0.009871008 0.005003995 14 6 -0.016029039 0.007699389 -0.005875984 15 6 0.001905802 0.000784221 0.000042884 16 6 0.002666221 -0.001378958 -0.002255549 17 8 -0.001074343 0.000133498 0.000686897 18 8 -0.000905755 -0.000670865 0.000670223 19 8 -0.000993754 -0.000202549 0.000397748 20 1 0.000666908 0.001082262 0.000241940 21 1 0.000118405 0.000422227 -0.000280253 22 1 0.000279383 -0.000332849 0.000405642 23 1 0.000220456 -0.000351928 -0.000382497 ------------------------------------------------------------------- Cartesian Forces: Max 0.016029039 RMS 0.004344923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017729842 RMS 0.002082110 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 Update second derivatives using D2CorX and points 15 16 17 18 DE= -1.21D-03 DEPred=-1.14D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 2.0237D+00 5.8942D-01 Trust test= 1.06D+00 RLast= 1.96D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 1 0 0 0 -1 -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00796 0.01073 0.01275 0.01321 Eigenvalues --- 0.01675 0.01767 0.02092 0.02224 0.02935 Eigenvalues --- 0.03424 0.03489 0.03602 0.04092 0.04258 Eigenvalues --- 0.04492 0.04637 0.04687 0.04972 0.05473 Eigenvalues --- 0.05545 0.05953 0.06820 0.07426 0.08279 Eigenvalues --- 0.08527 0.09109 0.09484 0.10148 0.10975 Eigenvalues --- 0.11688 0.12147 0.12620 0.13501 0.13953 Eigenvalues --- 0.14974 0.16330 0.18725 0.20165 0.22716 Eigenvalues --- 0.28626 0.28932 0.29453 0.29898 0.30089 Eigenvalues --- 0.30541 0.31055 0.34694 0.37481 0.38660 Eigenvalues --- 0.39549 0.40193 0.40807 0.40828 0.44059 Eigenvalues --- 0.46172 0.64787 0.71861 0.75859 0.86522 Eigenvalues --- 2.077521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.21146877D-04 EMin= 3.15379823D-03 Quartic linear search produced a step of 0.11738. Iteration 1 RMS(Cart)= 0.01829720 RMS(Int)= 0.00014353 Iteration 2 RMS(Cart)= 0.00018897 RMS(Int)= 0.00005329 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005329 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63735 -0.00097 0.00094 -0.01014 -0.00919 2.62816 R2 2.59701 -0.00088 -0.00055 0.00152 0.00103 2.59804 R3 2.02758 -0.00008 0.00006 -0.00018 -0.00011 2.02747 R4 2.87455 -0.00116 -0.00066 -0.00126 -0.00196 2.87259 R5 2.03792 -0.00343 -0.00076 -0.00388 -0.00464 2.03328 R6 4.15740 -0.01773 0.00000 0.00000 0.00000 4.15740 R7 2.63969 -0.00186 0.00060 -0.01127 -0.01063 2.62907 R8 2.88007 -0.00123 -0.00073 -0.00266 -0.00339 2.87668 R9 2.03858 -0.00350 -0.00071 -0.00372 -0.00443 2.03415 R10 4.15740 -0.01767 0.00000 0.00000 0.00000 4.15740 R11 2.02765 -0.00006 0.00003 -0.00018 -0.00015 2.02750 R12 2.03886 0.00048 0.00012 0.00038 0.00050 2.03936 R13 2.04952 0.00007 0.00007 0.00006 0.00013 2.04966 R14 2.94636 -0.00122 0.00516 -0.01291 -0.00780 2.93856 R15 2.03581 0.00067 0.00006 0.00069 0.00075 2.03656 R16 2.04835 0.00023 0.00008 0.00034 0.00042 2.04877 R17 2.64415 0.00122 -0.00083 -0.00391 -0.00473 2.63942 R18 2.79557 0.00013 -0.00056 0.00110 0.00055 2.79612 R19 2.01473 -0.00091 0.00021 -0.00189 -0.00168 2.01304 R20 2.80341 0.00000 0.00058 -0.00100 -0.00041 2.80300 R21 2.01425 -0.00016 0.00030 0.00026 0.00057 2.01482 R22 2.64009 0.00021 0.00198 -0.00450 -0.00255 2.63754 R23 2.25158 0.00022 0.00208 -0.00373 -0.00165 2.24994 R24 2.63324 0.00126 0.00155 0.00862 0.01014 2.64338 R25 2.25361 -0.00071 -0.00129 -0.00346 -0.00475 2.24886 A1 2.06834 -0.00008 0.00003 -0.00031 -0.00036 2.06798 A2 2.09575 0.00038 -0.00081 -0.00002 -0.00085 2.09490 A3 2.10046 -0.00039 0.00026 -0.00173 -0.00149 2.09897 A4 2.04749 0.00075 0.00017 0.00911 0.00924 2.05674 A5 2.08029 -0.00023 -0.00041 0.00174 0.00120 2.08149 A6 1.68937 0.00031 -0.00131 0.00053 -0.00083 1.68854 A7 2.02444 -0.00021 0.00128 -0.00034 0.00083 2.02526 A8 1.75031 -0.00081 0.00261 -0.00588 -0.00329 1.74701 A9 1.75458 -0.00010 -0.00316 -0.01422 -0.01733 1.73725 A10 2.07181 0.00101 0.00071 0.00458 0.00528 2.07710 A11 2.08496 -0.00051 -0.00058 -0.00018 -0.00078 2.08418 A12 1.65387 0.00031 -0.00067 0.00285 0.00214 1.65601 A13 2.01619 -0.00025 0.00077 0.00045 0.00114 2.01733 A14 1.75886 -0.00119 0.00029 -0.00911 -0.00883 1.75003 A15 1.74219 0.00036 -0.00144 -0.00369 -0.00507 1.73711 A16 2.07231 -0.00078 0.00014 -0.00200 -0.00191 2.07040 A17 2.10128 -0.00007 0.00027 -0.00189 -0.00164 2.09965 A18 2.08845 0.00073 -0.00080 0.00191 0.00109 2.08954 A19 1.93924 -0.00007 -0.00011 -0.00208 -0.00218 1.93706 A20 1.85084 0.00051 0.00012 0.00043 0.00061 1.85145 A21 1.95499 -0.00069 -0.00047 0.00130 0.00071 1.95569 A22 1.86667 -0.00018 0.00034 -0.00212 -0.00180 1.86487 A23 1.94783 0.00030 -0.00018 0.00307 0.00291 1.95074 A24 1.89903 0.00018 0.00037 -0.00090 -0.00048 1.89855 A25 1.95954 -0.00010 -0.00104 0.00021 -0.00090 1.95865 A26 1.94591 -0.00016 0.00017 -0.00160 -0.00140 1.94451 A27 1.85487 0.00011 0.00037 0.00109 0.00147 1.85634 A28 1.93914 0.00003 -0.00042 0.00118 0.00073 1.93986 A29 1.89724 0.00022 0.00059 0.00087 0.00152 1.89877 A30 1.86182 -0.00009 0.00049 -0.00180 -0.00132 1.86050 A31 1.85064 0.00116 0.00180 0.01029 0.01191 1.86255 A32 1.67418 -0.00010 0.00062 0.00985 0.01042 1.68460 A33 1.67885 -0.00077 -0.00290 -0.02101 -0.02381 1.65504 A34 1.88287 0.00022 0.00096 0.00118 0.00211 1.88498 A35 2.17995 -0.00005 0.00096 0.00373 0.00471 2.18466 A36 2.08208 -0.00031 -0.00156 -0.00315 -0.00471 2.07737 A37 1.89001 0.00016 -0.00098 -0.01053 -0.01168 1.87833 A38 1.73379 0.00035 -0.00345 -0.00009 -0.00349 1.73030 A39 1.61963 -0.00026 0.00074 0.00007 0.00092 1.62055 A40 1.87087 0.00003 -0.00011 0.00048 0.00034 1.87121 A41 2.17968 0.00021 0.00158 0.00700 0.00854 2.18822 A42 2.07754 -0.00039 0.00053 -0.00155 -0.00111 2.07643 A43 1.86187 -0.00034 -0.00039 0.00067 0.00026 1.86213 A44 2.29634 -0.00125 -0.00005 -0.01235 -0.01240 2.28394 A45 2.12466 0.00159 0.00044 0.01172 0.01216 2.13683 A46 1.86987 -0.00045 -0.00001 -0.00139 -0.00142 1.86846 A47 2.28721 -0.00038 -0.00132 -0.00117 -0.00249 2.28472 A48 2.12598 0.00082 0.00134 0.00242 0.00375 2.12973 A49 1.92922 0.00047 -0.00087 -0.00211 -0.00302 1.92620 D1 -0.68734 0.00000 -0.00106 0.01014 0.00910 -0.67824 D2 3.00237 -0.00056 -0.00342 -0.00990 -0.01335 2.98902 D3 1.15051 -0.00057 0.00127 0.00606 0.00726 1.15777 D4 2.65971 0.00050 0.00190 0.02154 0.02347 2.68319 D5 0.06624 -0.00006 -0.00047 0.00150 0.00102 0.06726 D6 -1.78562 -0.00007 0.00422 0.01746 0.02163 -1.76398 D7 -0.02559 -0.00009 0.00074 0.00508 0.00582 -0.01977 D8 -2.94700 0.00047 0.00292 0.01501 0.01793 -2.92906 D9 2.90997 -0.00050 -0.00234 -0.00615 -0.00851 2.90146 D10 -0.01144 0.00006 -0.00016 0.00378 0.00360 -0.00784 D11 2.91592 -0.00025 -0.00045 -0.02096 -0.02147 2.89445 D12 -1.34504 -0.00021 -0.00003 -0.02429 -0.02436 -1.36940 D13 0.72423 -0.00005 0.00023 -0.02440 -0.02417 0.70006 D14 -0.75632 0.00028 0.00131 -0.00103 0.00027 -0.75605 D15 1.26591 0.00031 0.00173 -0.00436 -0.00262 1.26329 D16 -2.94800 0.00047 0.00199 -0.00447 -0.00243 -2.95044 D17 1.11404 -0.00037 -0.00046 -0.02102 -0.02143 1.09261 D18 3.13627 -0.00034 -0.00004 -0.02434 -0.02432 3.11195 D19 -1.07764 -0.00018 0.00022 -0.02445 -0.02414 -1.10178 D20 -0.88457 -0.00031 -0.00420 -0.02251 -0.02660 -0.91117 D21 -2.83422 -0.00054 -0.00226 -0.01975 -0.02199 -2.85621 D22 1.35402 -0.00014 -0.00243 -0.01817 -0.02054 1.33349 D23 1.19976 0.00037 -0.00375 -0.01426 -0.01797 1.18179 D24 -0.74989 0.00013 -0.00180 -0.01150 -0.01336 -0.76325 D25 -2.84483 0.00053 -0.00198 -0.00992 -0.01190 -2.85674 D26 -3.00426 -0.00014 -0.00250 -0.02089 -0.02334 -3.02760 D27 1.32928 -0.00037 -0.00055 -0.01813 -0.01874 1.31054 D28 -0.76567 0.00003 -0.00073 -0.01655 -0.01728 -0.78294 D29 0.66317 0.00010 0.00025 -0.00525 -0.00499 0.65817 D30 -2.69696 -0.00057 -0.00178 -0.01559 -0.01739 -2.71434 D31 -2.98699 0.00057 0.00237 0.00525 0.00761 -2.97937 D32 -0.06393 -0.00010 0.00034 -0.00509 -0.00478 -0.06871 D33 -1.17013 0.00106 0.00014 0.00261 0.00279 -1.16734 D34 1.75293 0.00040 -0.00190 -0.00774 -0.00960 1.74333 D35 -0.54526 -0.00022 -0.00047 -0.01107 -0.01157 -0.55683 D36 -2.73412 -0.00006 0.00078 -0.01155 -0.01075 -2.74487 D37 1.52687 0.00006 -0.00010 -0.00922 -0.00930 1.51757 D38 3.08540 -0.00057 -0.00211 -0.02092 -0.02310 3.06230 D39 0.89654 -0.00041 -0.00086 -0.02141 -0.02228 0.87426 D40 -1.12565 -0.00029 -0.00174 -0.01907 -0.02083 -1.14649 D41 1.22743 -0.00025 -0.00087 -0.01176 -0.01274 1.21469 D42 -0.96143 -0.00009 0.00038 -0.01224 -0.01192 -0.97335 D43 -2.98362 0.00003 -0.00049 -0.00990 -0.01047 -2.99409 D44 1.12124 0.00001 -0.00322 -0.01826 -0.02162 1.09962 D45 3.05066 0.00046 -0.00161 -0.01135 -0.01294 3.03772 D46 -1.13111 -0.00002 -0.00364 -0.01660 -0.02026 -1.15138 D47 -0.98065 -0.00088 -0.00384 -0.02189 -0.02584 -1.00649 D48 0.94877 -0.00043 -0.00223 -0.01498 -0.01716 0.93161 D49 3.05018 -0.00090 -0.00427 -0.02022 -0.02449 3.02569 D50 -3.04984 -0.00037 -0.00430 -0.01848 -0.02291 -3.07275 D51 -1.12042 0.00008 -0.00269 -0.01157 -0.01423 -1.13464 D52 0.98099 -0.00040 -0.00473 -0.01681 -0.02155 0.95944 D53 -0.11830 -0.00002 0.00026 0.02349 0.02371 -0.09459 D54 2.07426 -0.00028 -0.00066 0.02244 0.02173 2.09600 D55 -2.16532 -0.00024 0.00004 0.02146 0.02147 -2.14385 D56 -2.30526 0.00038 0.00091 0.02287 0.02379 -2.28147 D57 -0.11270 0.00012 -0.00002 0.02183 0.02181 -0.09089 D58 1.93090 0.00016 0.00069 0.02085 0.02155 1.95245 D59 1.92221 0.00032 0.00037 0.02422 0.02458 1.94678 D60 -2.16842 0.00005 -0.00056 0.02318 0.02260 -2.14582 D61 -0.12482 0.00009 0.00015 0.02220 0.02233 -0.10248 D62 -0.13413 0.00010 0.00408 0.02353 0.02758 -0.10655 D63 1.72168 0.00057 -0.00031 0.01922 0.01893 1.74061 D64 -2.00242 0.00019 0.00301 0.02826 0.03136 -1.97106 D65 -1.91194 -0.00033 0.00237 0.00814 0.01046 -1.90147 D66 -0.05613 0.00015 -0.00202 0.00384 0.00181 -0.05432 D67 2.50295 -0.00023 0.00131 0.01287 0.01425 2.51720 D68 1.78074 0.00001 0.00225 0.00614 0.00830 1.78904 D69 -2.64664 0.00049 -0.00215 0.00183 -0.00035 -2.64698 D70 -0.08756 0.00011 0.00118 0.01087 0.01209 -0.07547 D71 -1.78358 -0.00107 0.00082 -0.01194 -0.01099 -1.79457 D72 1.33074 -0.00108 0.00040 -0.01009 -0.00961 1.32113 D73 0.11850 0.00018 0.00318 0.00308 0.00629 0.12479 D74 -3.05037 0.00018 0.00276 0.00493 0.00767 -3.04270 D75 2.74525 -0.00005 0.00419 0.00740 0.01160 2.75685 D76 -0.42362 -0.00005 0.00376 0.00925 0.01299 -0.41064 D77 1.93864 -0.00011 -0.00242 -0.02044 -0.02297 1.91567 D78 -1.18574 0.00054 -0.00304 -0.01157 -0.01471 -1.20045 D79 -0.02606 -0.00044 0.00011 -0.00907 -0.00895 -0.03501 D80 3.13274 0.00021 -0.00050 -0.00020 -0.00069 3.13205 D81 -2.62534 -0.00031 -0.00344 -0.02080 -0.02420 -2.64954 D82 0.53347 0.00034 -0.00405 -0.01192 -0.01595 0.51752 D83 -0.13776 -0.00051 -0.00307 -0.00877 -0.01180 -0.14955 D84 3.02783 -0.00045 -0.00269 -0.00996 -0.01259 3.01524 D85 0.10408 0.00061 0.00189 0.01118 0.01303 0.11711 D86 -3.05279 0.00001 0.00239 0.00327 0.00560 -3.04719 Item Value Threshold Converged? Maximum Force 0.003501 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.073198 0.001800 NO RMS Displacement 0.018315 0.001200 NO Predicted change in Energy=-2.258656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302008 -0.860864 -0.665166 2 6 0 -1.453539 -0.009572 -1.364900 3 6 0 -1.405713 0.055477 1.338665 4 6 0 -2.285947 -0.818686 0.708918 5 6 0 -1.261818 1.399875 -0.828777 6 1 0 -0.413863 1.878399 -1.294202 7 1 0 -2.141906 1.957970 -1.129444 8 6 0 -1.158683 1.425427 0.722608 9 1 0 -0.215322 1.836503 1.042812 10 1 0 -1.930086 2.079500 1.113168 11 1 0 -1.272501 -0.005522 2.405075 12 1 0 -1.350366 -0.128138 -2.429322 13 6 0 0.408926 -1.002027 0.683860 14 6 0 0.434058 -0.931081 -0.710834 15 6 0 1.377632 -0.014765 1.209470 16 6 0 1.368787 0.160514 -1.078032 17 8 0 1.827659 0.726677 0.115945 18 8 0 1.743971 0.201106 2.321566 19 8 0 1.707696 0.571152 -2.142326 20 1 0 0.209088 -1.881977 1.250011 21 1 0 0.321192 -1.758960 -1.373141 22 1 0 -2.797176 -1.664141 -1.175706 23 1 0 -2.774440 -1.584614 1.279755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390764 0.000000 3 C 2.378732 2.704770 0.000000 4 C 1.374825 2.376613 1.391242 0.000000 5 C 2.493934 1.520107 2.554588 2.887102 0.000000 6 H 3.385903 2.156469 3.352432 3.845966 1.079182 7 H 2.861296 2.097740 3.202034 3.333188 1.084632 8 C 2.908648 2.550265 1.522273 2.511365 1.555019 9 H 3.814084 3.276927 2.162548 3.383637 2.188297 10 H 3.456377 3.275995 2.102971 2.947802 2.163244 11 H 3.349310 3.774321 1.076427 2.136646 3.526054 12 H 2.134187 1.075963 3.772864 3.346747 2.214590 13 C 3.031329 2.941285 2.200000 2.701218 3.293719 14 C 2.737347 2.200000 2.925492 3.070302 2.885006 15 C 4.215435 3.826608 2.787227 3.783999 3.622479 16 C 3.832545 2.841961 3.680938 4.184388 2.918600 17 O 4.492724 3.674401 3.521398 4.434131 3.300085 18 O 5.139873 4.884515 3.302698 4.458795 4.516246 19 O 4.506705 3.306817 4.698567 5.100041 3.351150 20 H 3.319062 3.620495 2.523721 2.765604 4.153971 21 H 2.861639 2.492006 3.691649 3.466447 3.574981 22 H 1.072892 2.139802 3.348928 2.127900 3.444689 23 H 2.128315 3.349587 2.137002 1.072906 3.954884 6 7 8 9 10 6 H 0.000000 7 H 1.737702 0.000000 8 C 2.197149 2.163429 0.000000 9 H 2.345807 2.906058 1.077703 0.000000 10 H 2.852158 2.255869 1.084163 1.733324 0.000000 11 H 4.239230 4.135697 2.211621 2.523181 2.539441 12 H 2.488318 2.582260 3.519229 4.147753 4.214140 13 C 3.589786 4.307714 2.889885 2.928444 3.892440 14 C 2.992067 3.893256 3.185076 3.340133 4.240254 15 C 3.614125 4.663620 2.957040 2.447952 3.916148 16 C 2.485095 3.944421 3.351181 3.133100 4.400730 17 O 2.887802 4.338723 3.126424 2.502911 4.116458 18 O 4.532477 5.485990 3.532851 2.854569 4.299684 19 O 2.632342 4.215285 4.141710 3.929913 5.109482 20 H 4.582741 5.092560 3.617716 3.748352 4.504230 21 H 3.711727 4.465625 4.089317 4.364863 5.097426 22 H 4.271277 3.681197 3.979157 4.882858 4.472767 23 H 4.918337 4.330617 3.461420 4.278932 3.763830 11 12 13 14 15 11 H 0.000000 12 H 4.836578 0.000000 13 C 2.604380 3.681126 0.000000 14 C 3.671225 2.604244 1.396723 0.000000 15 C 2.907363 4.549245 1.479643 2.327559 0.000000 16 C 4.374472 3.050098 2.318857 1.483284 2.294224 17 O 3.922654 4.160401 2.307325 2.318156 1.395728 18 O 3.024694 5.679284 2.431452 3.491872 1.190615 19 O 5.467447 3.150098 3.485545 2.434754 3.418592 20 H 2.655251 4.364096 1.065257 2.190828 2.203093 21 H 4.459743 2.563046 2.193603 1.066195 3.290617 22 H 4.230561 2.454407 3.765032 3.345797 5.083161 23 H 2.452691 4.231615 3.290640 3.831972 4.439489 16 17 18 19 20 16 C 0.000000 17 O 1.398816 0.000000 18 O 3.420480 2.268919 0.000000 19 O 1.190044 2.266797 4.479351 0.000000 20 H 3.307031 3.272759 2.800595 4.446528 0.000000 21 H 2.206564 3.265764 4.417807 2.818415 2.628426 22 H 4.549082 5.364091 6.027610 5.121011 3.869002 23 H 5.076510 5.279756 4.968924 6.037177 2.998457 21 22 23 21 H 0.000000 22 H 3.126050 0.000000 23 H 4.080587 2.456855 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 -2.369288 -0.409049 0.731179 2 6 0 -1.492681 -1.258317 0.064450 3 6 0 -1.194837 1.411417 -0.251131 4 6 0 -2.224989 0.947517 0.560741 5 6 0 -1.088733 -0.890367 -1.354058 6 1 0 -0.235537 -1.467974 -1.675088 7 1 0 -1.920307 -1.179141 -1.987715 8 6 0 -0.844355 0.636982 -1.513956 9 1 0 0.165819 0.837969 -1.831127 10 1 0 -1.495030 1.014941 -2.294456 11 1 0 -0.974486 2.464765 -0.275594 12 1 0 -1.500252 -2.309065 0.295899 13 6 0 0.416244 0.733222 1.084709 14 6 0 0.324170 -0.658904 1.150615 15 6 0 1.537872 1.075093 0.182257 16 6 0 1.344290 -1.210535 0.225851 17 8 0 1.972110 -0.122117 -0.388867 18 8 0 2.025523 2.126461 -0.090479 19 8 0 1.632261 -2.335254 -0.035460 20 1 0 0.165723 1.402826 1.874421 21 1 0 0.055440 -1.219420 2.016858 22 1 0 -2.999562 -0.792080 1.510370 23 1 0 -2.747111 1.632102 1.200944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2098449 0.8966050 0.6837607 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0994330746 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605038791 A.U. after 13 cycles Convg = 0.9075D-08 -V/T = 2.0021 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 -0.000305804 -0.000944794 -0.001194437 2 6 0.013671850 -0.006198138 0.002033324 3 6 0.014096694 -0.007072100 -0.002201552 4 6 -0.000990041 -0.000239147 0.001138173 5 6 -0.000340066 -0.000726050 -0.001280921 6 1 0.000174801 0.000124698 -0.000081019 7 1 0.000281445 0.000392506 -0.000306208 8 6 0.000052077 -0.000696707 0.000971104 9 1 0.000245980 0.000287313 0.000580377 10 1 -0.000122220 0.000074142 0.000055018 11 1 0.000131333 -0.000174032 -0.001759763 12 1 0.000066435 0.000584267 0.001525611 13 6 -0.013881450 0.007119190 0.004871834 14 6 -0.014786355 0.007689869 -0.004185963 15 6 -0.001025651 -0.001369460 -0.001522304 16 6 0.000268466 -0.001698281 0.002820116 17 8 -0.000460787 -0.000562335 -0.001026262 18 8 0.000947566 0.001526519 0.001479144 19 8 0.001136579 0.001546671 -0.002324740 20 1 0.001090142 0.000112084 0.000022582 21 1 0.000020365 0.000493416 0.000347976 22 1 -0.000058609 -0.000169891 0.000287145 23 1 -0.000212752 -0.000099740 -0.000249238 ------------------------------------------------------------------- Cartesian Forces: Max 0.014786355 RMS 0.003983032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015671208 RMS 0.001827253 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 15 16 17 18 19 DE= -2.17D-04 DEPred=-2.26D-04 R= 9.59D-01 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.0237D+00 4.9780D-01 Trust test= 9.59D-01 RLast= 1.66D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 0 1 0 0 0 -1 -1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00309 0.00561 0.00982 0.01299 0.01328 Eigenvalues --- 0.01649 0.01780 0.02094 0.02238 0.02991 Eigenvalues --- 0.03422 0.03493 0.03616 0.04054 0.04253 Eigenvalues --- 0.04532 0.04590 0.04818 0.04980 0.05499 Eigenvalues --- 0.05562 0.05998 0.06758 0.07728 0.08264 Eigenvalues --- 0.08539 0.09287 0.09481 0.10194 0.10925 Eigenvalues --- 0.11748 0.12618 0.12695 0.13441 0.15014 Eigenvalues --- 0.16308 0.16749 0.19123 0.20385 0.23588 Eigenvalues --- 0.28929 0.28986 0.29467 0.29900 0.30369 Eigenvalues --- 0.30934 0.31073 0.34127 0.37430 0.38663 Eigenvalues --- 0.39568 0.40477 0.40807 0.40830 0.44442 Eigenvalues --- 0.46050 0.61058 0.71864 0.76761 0.85258 Eigenvalues --- 2.126271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-9.32523126D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97653 0.02347 Iteration 1 RMS(Cart)= 0.02113051 RMS(Int)= 0.00016866 Iteration 2 RMS(Cart)= 0.00021616 RMS(Int)= 0.00004332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004332 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62816 0.00095 0.00022 0.00442 0.00464 2.63280 R2 2.59804 0.00087 -0.00002 -0.00099 -0.00100 2.59705 R3 2.02747 0.00002 0.00000 0.00014 0.00014 2.02761 R4 2.87259 -0.00044 0.00005 -0.00459 -0.00454 2.86805 R5 2.03328 -0.00157 0.00011 -0.00846 -0.00836 2.02492 R6 4.15740 -0.01544 0.00000 0.00000 0.00000 4.15740 R7 2.62907 0.00090 0.00025 0.00476 0.00501 2.63408 R8 2.87668 -0.00038 0.00008 -0.00597 -0.00589 2.87079 R9 2.03415 -0.00172 0.00010 -0.00847 -0.00836 2.02579 R10 4.15740 -0.01567 0.00000 0.00000 0.00000 4.15740 R11 2.02750 0.00004 0.00000 0.00007 0.00007 2.02757 R12 2.03936 0.00023 -0.00001 0.00222 0.00220 2.04156 R13 2.04966 0.00006 0.00000 0.00130 0.00130 2.05095 R14 2.93856 0.00117 0.00018 0.01333 0.01352 2.95208 R15 2.03656 0.00050 -0.00002 0.00309 0.00307 2.03964 R16 2.04877 0.00015 -0.00001 0.00181 0.00180 2.05057 R17 2.63942 0.00144 0.00011 -0.00184 -0.00177 2.63765 R18 2.79612 0.00008 -0.00001 0.00270 0.00269 2.79881 R19 2.01304 -0.00029 0.00004 0.00086 0.00090 2.01394 R20 2.80300 0.00022 0.00001 0.00035 0.00035 2.80335 R21 2.01482 -0.00060 -0.00001 -0.00012 -0.00013 2.01468 R22 2.63754 -0.00007 0.00006 0.00333 0.00341 2.64096 R23 2.24994 0.00195 0.00004 0.00214 0.00218 2.25212 R24 2.64338 -0.00131 -0.00024 -0.00055 -0.00078 2.64260 R25 2.24886 0.00294 0.00011 0.00079 0.00090 2.24975 A1 2.06798 -0.00030 0.00001 0.00116 0.00113 2.06911 A2 2.09490 0.00051 0.00002 -0.00059 -0.00057 2.09433 A3 2.09897 -0.00028 0.00004 -0.00229 -0.00225 2.09672 A4 2.05674 0.00066 -0.00022 0.00531 0.00507 2.06181 A5 2.08149 -0.00015 -0.00003 0.00354 0.00348 2.08497 A6 1.68854 -0.00025 0.00002 -0.00469 -0.00467 1.68387 A7 2.02526 -0.00034 -0.00002 -0.00187 -0.00192 2.02335 A8 1.74701 -0.00079 0.00008 -0.00461 -0.00461 1.74240 A9 1.73725 0.00071 0.00041 -0.00425 -0.00377 1.73348 A10 2.07710 0.00042 -0.00012 0.00019 0.00005 2.07715 A11 2.08418 -0.00011 0.00002 0.00163 0.00165 2.08584 A12 1.65601 -0.00002 -0.00005 0.00583 0.00575 1.66176 A13 2.01733 -0.00020 -0.00003 0.00053 0.00050 2.01783 A14 1.75003 -0.00064 0.00021 -0.00638 -0.00621 1.74383 A15 1.73711 0.00045 0.00012 -0.00450 -0.00434 1.73278 A16 2.07040 -0.00051 0.00004 0.00061 0.00063 2.07102 A17 2.09965 -0.00014 0.00004 -0.00234 -0.00230 2.09735 A18 2.08954 0.00056 -0.00003 0.00115 0.00114 2.09068 A19 1.93706 0.00019 0.00005 -0.00018 -0.00009 1.93697 A20 1.85145 0.00021 -0.00001 0.00221 0.00222 1.85367 A21 1.95569 -0.00047 -0.00002 0.00010 0.00000 1.95570 A22 1.86487 -0.00024 0.00004 -0.00226 -0.00223 1.86263 A23 1.95074 -0.00014 -0.00007 0.00019 0.00011 1.95085 A24 1.89855 0.00049 0.00001 -0.00008 -0.00001 1.89854 A25 1.95865 0.00010 0.00002 0.00028 0.00021 1.95886 A26 1.94451 -0.00024 0.00003 -0.00132 -0.00127 1.94324 A27 1.85634 0.00003 -0.00003 0.00115 0.00115 1.85749 A28 1.93986 -0.00004 -0.00002 0.00177 0.00177 1.94163 A29 1.89877 0.00024 -0.00004 -0.00057 -0.00057 1.89819 A30 1.86050 -0.00008 0.00003 -0.00143 -0.00141 1.85909 A31 1.86255 0.00071 -0.00028 0.00181 0.00136 1.86391 A32 1.68460 -0.00035 -0.00024 0.00702 0.00689 1.69148 A33 1.65504 -0.00014 0.00056 -0.00407 -0.00347 1.65157 A34 1.88498 -0.00038 -0.00005 -0.00107 -0.00116 1.88382 A35 2.18466 0.00011 -0.00011 0.00236 0.00230 2.18696 A36 2.07737 0.00015 0.00011 -0.00358 -0.00348 2.07390 A37 1.87833 0.00123 0.00027 0.00298 0.00309 1.88142 A38 1.73030 -0.00007 0.00008 -0.00758 -0.00744 1.72287 A39 1.62055 -0.00062 -0.00002 -0.00267 -0.00261 1.61794 A40 1.87121 -0.00018 -0.00001 0.00357 0.00356 1.87478 A41 2.18822 -0.00006 -0.00020 0.00048 0.00031 2.18854 A42 2.07643 -0.00004 0.00003 -0.00029 -0.00030 2.07614 A43 1.86213 -0.00017 -0.00001 -0.00109 -0.00113 1.86099 A44 2.28394 0.00140 0.00029 0.00684 0.00713 2.29107 A45 2.13683 -0.00123 -0.00029 -0.00596 -0.00625 2.13057 A46 1.86846 -0.00003 0.00003 -0.00253 -0.00256 1.86589 A47 2.28472 0.00076 0.00006 0.00639 0.00644 2.29117 A48 2.12973 -0.00073 -0.00009 -0.00414 -0.00423 2.12550 A49 1.92620 0.00074 0.00007 0.00141 0.00149 1.92769 D1 -0.67824 -0.00009 -0.00021 0.00542 0.00525 -0.67300 D2 2.98902 -0.00033 0.00031 -0.00815 -0.00787 2.98114 D3 1.15777 -0.00098 -0.00017 -0.00124 -0.00150 1.15627 D4 2.68319 0.00025 -0.00055 0.01442 0.01394 2.69713 D5 0.06726 0.00001 -0.00002 0.00085 0.00082 0.06808 D6 -1.76398 -0.00064 -0.00051 0.00776 0.00719 -1.75679 D7 -0.01977 -0.00020 -0.00014 0.00579 0.00567 -0.01410 D8 -2.92906 0.00014 -0.00042 0.00844 0.00805 -2.92101 D9 2.90146 -0.00044 0.00020 -0.00301 -0.00281 2.89864 D10 -0.00784 -0.00010 -0.00008 -0.00036 -0.00043 -0.00827 D11 2.89445 -0.00024 0.00050 -0.02101 -0.02053 2.87392 D12 -1.36940 -0.00030 0.00057 -0.02253 -0.02197 -1.39137 D13 0.70006 0.00016 0.00057 -0.02120 -0.02061 0.67945 D14 -0.75605 0.00004 -0.00001 -0.00634 -0.00635 -0.76240 D15 1.26329 -0.00002 0.00006 -0.00786 -0.00779 1.25550 D16 -2.95044 0.00044 0.00006 -0.00652 -0.00643 -2.95687 D17 1.09261 0.00031 0.00050 -0.01445 -0.01389 1.07872 D18 3.11195 0.00025 0.00057 -0.01597 -0.01533 3.09662 D19 -1.10178 0.00071 0.00057 -0.01463 -0.01397 -1.11575 D20 -0.91117 -0.00025 0.00062 -0.02521 -0.02460 -0.93577 D21 -2.85621 -0.00039 0.00052 -0.02693 -0.02638 -2.88260 D22 1.33349 -0.00020 0.00048 -0.02493 -0.02445 1.30904 D23 1.18179 0.00018 0.00042 -0.02206 -0.02166 1.16013 D24 -0.76325 0.00004 0.00031 -0.02378 -0.02344 -0.78669 D25 -2.85674 0.00023 0.00028 -0.02177 -0.02150 -2.87824 D26 -3.02760 -0.00020 0.00055 -0.02662 -0.02609 -3.05369 D27 1.31054 -0.00034 0.00044 -0.02834 -0.02787 1.28267 D28 -0.78294 -0.00015 0.00041 -0.02634 -0.02594 -0.80888 D29 0.65817 0.00021 0.00012 -0.00275 -0.00262 0.65555 D30 -2.71434 -0.00023 0.00041 -0.00586 -0.00546 -2.71980 D31 -2.97937 0.00039 -0.00018 0.00257 0.00242 -2.97695 D32 -0.06871 -0.00005 0.00011 -0.00054 -0.00042 -0.06912 D33 -1.16734 0.00088 -0.00007 0.00118 0.00119 -1.16615 D34 1.74333 0.00044 0.00023 -0.00193 -0.00165 1.74168 D35 -0.55683 -0.00030 0.00027 -0.01261 -0.01234 -0.56917 D36 -2.74487 -0.00014 0.00025 -0.01415 -0.01387 -2.75874 D37 1.51757 0.00006 0.00022 -0.01243 -0.01220 1.50538 D38 3.06230 -0.00050 0.00054 -0.01805 -0.01752 3.04478 D39 0.87426 -0.00033 0.00052 -0.01958 -0.01905 0.85521 D40 -1.14649 -0.00013 0.00049 -0.01786 -0.01738 -1.16386 D41 1.21469 -0.00060 0.00030 -0.00952 -0.00928 1.20541 D42 -0.97335 -0.00043 0.00028 -0.01105 -0.01080 -0.98415 D43 -2.99409 -0.00023 0.00025 -0.00933 -0.00913 -3.00322 D44 1.09962 0.00011 0.00051 -0.02758 -0.02705 1.07256 D45 3.03772 -0.00026 0.00030 -0.02572 -0.02543 3.01229 D46 -1.15138 -0.00019 0.00048 -0.02896 -0.02849 -1.17986 D47 -1.00649 -0.00019 0.00061 -0.02797 -0.02731 -1.03380 D48 0.93161 -0.00055 0.00040 -0.02612 -0.02568 0.90592 D49 3.02569 -0.00049 0.00057 -0.02936 -0.02874 2.99695 D50 -3.07275 0.00008 0.00054 -0.02536 -0.02481 -3.09755 D51 -1.13464 -0.00029 0.00033 -0.02350 -0.02318 -1.15783 D52 0.95944 -0.00022 0.00051 -0.02674 -0.02624 0.93320 D53 -0.09459 0.00007 -0.00056 0.02274 0.02219 -0.07239 D54 2.09600 -0.00020 -0.00051 0.02258 0.02205 2.11805 D55 -2.14385 -0.00018 -0.00050 0.02151 0.02101 -2.12284 D56 -2.28147 0.00029 -0.00056 0.02275 0.02222 -2.25925 D57 -0.09089 0.00002 -0.00051 0.02259 0.02209 -0.06880 D58 1.95245 0.00004 -0.00051 0.02153 0.02104 1.97349 D59 1.94678 0.00036 -0.00058 0.02547 0.02491 1.97169 D60 -2.14582 0.00009 -0.00053 0.02531 0.02477 -2.12105 D61 -0.10248 0.00011 -0.00052 0.02425 0.02373 -0.07876 D62 -0.10655 -0.00019 -0.00065 0.02971 0.02912 -0.07743 D63 1.74061 0.00016 -0.00044 0.02389 0.02349 1.76410 D64 -1.97106 -0.00036 -0.00074 0.03053 0.02986 -1.94120 D65 -1.90147 0.00006 -0.00025 0.02154 0.02130 -1.88017 D66 -0.05432 0.00041 -0.00004 0.01572 0.01568 -0.03863 D67 2.51720 -0.00011 -0.00033 0.02236 0.02205 2.53925 D68 1.78904 0.00028 -0.00019 0.02708 0.02688 1.81592 D69 -2.64698 0.00063 0.00001 0.02126 0.02126 -2.62572 D70 -0.07547 0.00011 -0.00028 0.02791 0.02763 -0.04784 D71 -1.79457 -0.00074 0.00026 -0.01512 -0.01473 -1.80930 D72 1.32113 -0.00066 0.00023 -0.02500 -0.02469 1.29644 D73 0.12479 -0.00020 -0.00015 -0.01070 -0.01087 0.11392 D74 -3.04270 -0.00012 -0.00018 -0.02058 -0.02082 -3.06352 D75 2.75685 -0.00040 -0.00027 -0.01372 -0.01397 2.74289 D76 -0.41064 -0.00033 -0.00030 -0.02360 -0.02392 -0.43455 D77 1.91567 0.00075 0.00054 -0.01417 -0.01377 1.90190 D78 -1.20045 0.00086 0.00035 -0.00089 -0.00066 -1.20111 D79 -0.03501 -0.00051 0.00021 -0.01546 -0.01521 -0.05022 D80 3.13205 -0.00040 0.00002 -0.00218 -0.00210 3.12996 D81 -2.64954 -0.00003 0.00057 -0.02178 -0.02122 -2.67076 D82 0.51752 0.00008 0.00037 -0.00850 -0.00810 0.50942 D83 -0.14955 -0.00024 0.00028 0.00048 0.00081 -0.14874 D84 3.01524 -0.00035 0.00030 0.00910 0.00941 3.02465 D85 0.11711 0.00047 -0.00031 0.00902 0.00863 0.12574 D86 -3.04719 0.00039 -0.00013 -0.00263 -0.00278 -3.04997 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.114996 0.001800 NO RMS Displacement 0.021150 0.001200 NO Predicted change in Energy=-1.444777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305276 -0.855870 -0.672072 2 6 0 -1.450848 -0.000182 -1.364034 3 6 0 -1.414691 0.044666 1.344137 4 6 0 -2.292866 -0.826674 0.701859 5 6 0 -1.245167 1.400978 -0.818251 6 1 0 -0.381166 1.868312 -1.267975 7 1 0 -2.110005 1.977638 -1.130392 8 6 0 -1.166444 1.417060 0.741856 9 1 0 -0.229760 1.831656 1.081979 10 1 0 -1.947848 2.065782 1.124013 11 1 0 -1.282279 -0.026461 2.405550 12 1 0 -1.338471 -0.111374 -2.423850 13 6 0 0.411275 -0.992632 0.688496 14 6 0 0.426873 -0.939002 -0.706171 15 6 0 1.377163 0.009759 1.194290 16 6 0 1.366861 0.139477 -1.098575 17 8 0 1.824112 0.730450 0.083461 18 8 0 1.741441 0.261960 2.300641 19 8 0 1.704936 0.535527 -2.169174 20 1 0 0.226685 -1.866989 1.269198 21 1 0 0.297086 -1.772859 -1.357676 22 1 0 -2.795893 -1.657703 -1.189388 23 1 0 -2.780079 -1.601262 1.262079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393219 0.000000 3 C 2.381009 2.708783 0.000000 4 C 1.374298 2.379075 1.393895 0.000000 5 C 2.497711 1.517707 2.558171 2.893240 0.000000 6 H 3.387989 2.155161 3.349178 3.846790 1.080348 7 H 2.876970 2.097821 3.216075 3.354810 1.085317 8 C 2.909010 2.554258 1.519156 2.510930 1.562174 9 H 3.821944 3.290846 2.160121 3.386387 2.197136 10 H 3.448148 3.271940 2.101814 2.943391 2.169818 11 H 3.347566 3.773442 1.072002 2.136396 3.525882 12 H 2.134880 1.071542 3.771986 3.345531 2.207683 13 C 3.041300 2.943695 2.200001 2.709262 3.277721 14 C 2.733626 2.199999 2.926213 3.064660 2.878156 15 C 4.218173 3.813497 2.796090 3.796211 3.586422 16 C 3.828474 2.833629 3.703088 4.191493 2.914216 17 O 4.487660 3.654371 3.542520 4.444835 3.268511 18 O 5.144170 4.867162 3.305040 4.474020 4.465946 19 O 4.501012 3.300637 4.724021 5.106941 3.358141 20 H 3.346897 3.637718 2.520744 2.784289 4.147698 21 H 2.843099 2.489517 3.678773 3.441628 3.569701 22 H 1.072966 2.141733 3.350302 2.126137 3.449350 23 H 2.126497 3.350639 2.140116 1.072944 3.961966 6 7 8 9 10 6 H 0.000000 7 H 1.737747 0.000000 8 C 2.204475 2.170223 0.000000 9 H 2.355112 2.907098 1.079329 0.000000 10 H 2.866198 2.261947 1.085116 1.734477 0.000000 11 H 4.230479 4.147822 2.205685 2.512416 2.542203 12 H 2.484278 2.575320 3.519573 4.158779 4.206979 13 C 3.555383 4.299734 2.880739 2.922731 3.887034 14 C 2.974821 3.888766 3.191624 3.362319 4.244714 15 C 3.550872 4.630014 2.941960 2.431897 3.909970 16 C 2.464380 3.932994 3.381869 3.188649 4.431460 17 O 2.825661 4.301882 3.138206 2.535366 4.134434 18 O 4.452062 5.435915 3.495692 2.799056 4.271895 19 O 2.634444 4.208625 4.182824 3.999124 5.150688 20 H 4.556227 5.098951 3.606088 3.731402 4.496260 21 H 3.704889 4.462284 4.089687 4.384291 5.092511 22 H 4.274326 3.699949 3.979820 4.890784 4.464900 23 H 4.918730 4.356770 3.461896 4.280361 3.762829 11 12 13 14 15 11 H 0.000000 12 H 4.830473 0.000000 13 C 2.598054 3.677625 0.000000 14 C 3.665615 2.598427 1.395786 0.000000 15 C 2.922515 4.525514 1.481065 2.327005 0.000000 16 C 4.395949 3.022929 2.321301 1.483468 2.296554 17 O 3.951541 4.122767 2.308937 2.315787 1.397534 18 O 3.039256 5.652084 2.437694 3.494470 1.191771 19 O 5.492484 3.121806 3.489285 2.438864 3.420052 20 H 2.637387 4.378413 1.065733 2.191648 2.202588 21 H 4.439163 2.563651 2.192856 1.066125 3.294970 22 H 4.227949 2.457459 3.775539 3.337101 5.086919 23 H 2.455795 4.228956 3.299117 3.820620 4.458996 16 17 18 19 20 16 C 0.000000 17 O 1.398405 0.000000 18 O 3.421985 2.267643 0.000000 19 O 1.190518 2.264191 4.478328 0.000000 20 H 3.306396 3.271763 2.809054 4.447439 0.000000 21 H 2.206487 3.267299 4.428311 2.822981 2.629503 22 H 4.535044 5.354238 6.037616 5.101735 3.901848 23 H 5.079368 5.293827 4.999435 6.037775 3.018492 21 22 23 21 H 0.000000 22 H 3.099693 0.000000 23 H 4.044936 2.452167 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 -2.364948 -0.476697 0.705837 2 6 0 -1.460562 -1.284339 0.019643 3 6 0 -1.231381 1.404666 -0.213242 4 6 0 -2.253746 0.887353 0.580547 5 6 0 -1.044449 -0.865075 -1.378392 6 1 0 -0.162208 -1.401340 -1.696547 7 1 0 -1.850193 -1.169948 -2.038500 8 6 0 -0.856338 0.681312 -1.495403 9 1 0 0.146041 0.930835 -1.808333 10 1 0 -1.522370 1.056575 -2.265504 11 1 0 -1.035585 2.458571 -0.201468 12 1 0 -1.436693 -2.336753 0.219786 13 6 0 0.401118 0.725859 1.096022 14 6 0 0.326526 -0.667089 1.144505 15 6 0 1.517173 1.091698 0.193726 16 6 0 1.364146 -1.199500 0.227685 17 8 0 1.972369 -0.097665 -0.381871 18 8 0 1.985890 2.150741 -0.087432 19 8 0 1.673898 -2.316493 -0.043820 20 1 0 0.149676 1.384297 1.895411 21 1 0 0.048927 -1.241238 1.998855 22 1 0 -2.986387 -0.898334 1.472185 23 1 0 -2.793698 1.535532 1.243514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2091829 0.8974655 0.6836702 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0443279899 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605158607 A.U. after 13 cycles Convg = 0.3012D-08 -V/T = 2.0021 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 0.001286712 0.000220818 -0.002371246 2 6 0.012848769 -0.007798703 0.006599339 3 6 0.012935040 -0.009082621 -0.006338862 4 6 0.000646080 0.001169489 0.002452928 5 6 -0.000109906 0.000884414 0.001472242 6 1 -0.000621065 -0.000082329 0.000521458 7 1 0.000510362 0.000137188 0.000280138 8 6 0.000056553 0.001293017 -0.001733320 9 1 -0.000793565 0.000091876 -0.000040825 10 1 0.000192255 -0.000244919 -0.000488753 11 1 0.000185888 -0.000412930 0.001526079 12 1 0.000050308 -0.000097120 -0.001768488 13 6 -0.013395636 0.006897113 0.006697488 14 6 -0.013838098 0.006923954 -0.006511607 15 6 -0.000237539 0.001303876 -0.001358883 16 6 -0.000315554 0.000514432 0.003622915 17 8 -0.000504394 -0.001852455 -0.000048657 18 8 -0.000212362 -0.000425571 -0.000444086 19 8 0.000641258 -0.000139149 -0.002225546 20 1 0.000663625 0.000177484 -0.000449060 21 1 0.000468002 0.000242567 0.000566311 22 1 -0.000229457 0.000128672 0.000050358 23 1 -0.000227276 0.000150896 -0.000009924 ------------------------------------------------------------------- Cartesian Forces: Max 0.013838098 RMS 0.004120654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015518971 RMS 0.001800858 Search for a local minimum. Step number 20 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 15 16 17 18 19 20 DE= -1.20D-04 DEPred=-1.44D-04 R= 8.29D-01 SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.0237D+00 5.2347D-01 Trust test= 8.29D-01 RLast= 1.74D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 0 1 0 0 0 -1 -1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00278 0.00472 0.00950 0.01310 0.01353 Eigenvalues --- 0.01678 0.01806 0.02108 0.02241 0.03097 Eigenvalues --- 0.03421 0.03508 0.03614 0.04019 0.04258 Eigenvalues --- 0.04509 0.04618 0.04904 0.04981 0.05505 Eigenvalues --- 0.05586 0.06063 0.06725 0.07737 0.08261 Eigenvalues --- 0.08549 0.09311 0.09569 0.10416 0.10911 Eigenvalues --- 0.11786 0.12619 0.13055 0.13778 0.14986 Eigenvalues --- 0.16319 0.17100 0.19288 0.20523 0.23740 Eigenvalues --- 0.28929 0.29175 0.29489 0.29897 0.30410 Eigenvalues --- 0.31023 0.31859 0.34503 0.38282 0.38738 Eigenvalues --- 0.39644 0.40802 0.40822 0.41229 0.44455 Eigenvalues --- 0.47900 0.62829 0.71869 0.77616 0.88296 Eigenvalues --- 2.177001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-6.33626536D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85895 0.24563 -0.10458 Iteration 1 RMS(Cart)= 0.00813929 RMS(Int)= 0.00003650 Iteration 2 RMS(Cart)= 0.00004214 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63280 -0.00145 -0.00162 -0.00160 -0.00321 2.62960 R2 2.59705 0.00107 0.00025 0.00113 0.00140 2.59845 R3 2.02761 -0.00002 -0.00003 0.00001 -0.00002 2.02759 R4 2.86805 0.00086 0.00044 0.00160 0.00202 2.87007 R5 2.02492 0.00176 0.00069 0.00059 0.00128 2.02620 R6 4.15740 -0.01526 0.00000 0.00000 0.00000 4.15740 R7 2.63408 -0.00176 -0.00182 -0.00211 -0.00392 2.63016 R8 2.87079 0.00097 0.00048 0.00128 0.00176 2.87255 R9 2.02579 0.00156 0.00072 0.00038 0.00110 2.02689 R10 4.15740 -0.01552 0.00000 0.00000 0.00000 4.15740 R11 2.02757 -0.00001 -0.00003 0.00000 -0.00003 2.02754 R12 2.04156 -0.00075 -0.00026 -0.00047 -0.00073 2.04083 R13 2.05095 -0.00041 -0.00017 -0.00056 -0.00073 2.05022 R14 2.95208 -0.00220 -0.00272 0.00108 -0.00165 2.95043 R15 2.03964 -0.00067 -0.00035 0.00009 -0.00027 2.03937 R16 2.05057 -0.00046 -0.00021 -0.00051 -0.00072 2.04985 R17 2.63765 0.00169 -0.00024 0.00219 0.00194 2.63959 R18 2.79881 -0.00075 -0.00032 0.00031 -0.00001 2.79880 R19 2.01394 -0.00051 -0.00030 -0.00046 -0.00076 2.01318 R20 2.80335 -0.00061 -0.00009 0.00013 0.00004 2.80339 R21 2.01468 -0.00059 0.00008 -0.00090 -0.00083 2.01386 R22 2.64096 -0.00111 -0.00075 0.00106 0.00031 2.64127 R23 2.25212 -0.00057 -0.00048 -0.00057 -0.00105 2.25107 R24 2.64260 -0.00119 0.00117 -0.00467 -0.00351 2.63909 R25 2.24975 0.00214 -0.00062 0.00106 0.00044 2.25019 A1 2.06911 -0.00027 -0.00020 0.00147 0.00125 2.07036 A2 2.09433 0.00026 -0.00001 0.00148 0.00147 2.09580 A3 2.09672 0.00000 0.00016 -0.00215 -0.00199 2.09473 A4 2.06181 0.00025 0.00025 0.00140 0.00163 2.06344 A5 2.08497 -0.00018 -0.00037 0.00154 0.00116 2.08612 A6 1.68387 -0.00048 0.00057 -0.00043 0.00014 1.68401 A7 2.02335 -0.00010 0.00036 -0.00125 -0.00092 2.02243 A8 1.74240 0.00007 0.00031 -0.00398 -0.00367 1.73873 A9 1.73348 0.00048 -0.00128 0.00102 -0.00026 1.73322 A10 2.07715 0.00020 0.00054 -0.00179 -0.00125 2.07590 A11 2.08584 -0.00019 -0.00031 0.00181 0.00150 2.08733 A12 1.66176 -0.00042 -0.00059 0.00301 0.00242 1.66418 A13 2.01783 -0.00007 0.00005 -0.00009 -0.00005 2.01778 A14 1.74383 0.00013 -0.00005 -0.00194 -0.00199 1.74183 A15 1.73278 0.00042 0.00008 -0.00099 -0.00090 1.73188 A16 2.07102 -0.00039 -0.00029 0.00047 0.00017 2.07119 A17 2.09735 0.00009 0.00015 -0.00212 -0.00197 2.09538 A18 2.09068 0.00025 -0.00005 0.00222 0.00217 2.09285 A19 1.93697 0.00031 -0.00021 0.00045 0.00024 1.93721 A20 1.85367 0.00026 -0.00025 0.00213 0.00190 1.85556 A21 1.95570 -0.00019 0.00007 0.00037 0.00040 1.95609 A22 1.86263 -0.00012 0.00013 -0.00171 -0.00160 1.86104 A23 1.95085 -0.00040 0.00029 -0.00051 -0.00021 1.95064 A24 1.89854 0.00018 -0.00005 -0.00072 -0.00075 1.89779 A25 1.95886 0.00001 -0.00012 0.00070 0.00055 1.95941 A26 1.94324 0.00009 0.00003 -0.00111 -0.00106 1.94218 A27 1.85749 0.00012 -0.00001 0.00050 0.00050 1.85799 A28 1.94163 -0.00027 -0.00017 0.00226 0.00209 1.94372 A29 1.89819 0.00012 0.00024 -0.00134 -0.00108 1.89711 A30 1.85909 -0.00005 0.00006 -0.00124 -0.00118 1.85791 A31 1.86391 0.00077 0.00105 0.00074 0.00176 1.86567 A32 1.69148 -0.00020 0.00012 0.00467 0.00479 1.69627 A33 1.65157 -0.00019 -0.00200 0.00104 -0.00094 1.65063 A34 1.88382 -0.00056 0.00038 -0.00225 -0.00187 1.88195 A35 2.18696 0.00004 0.00017 -0.00023 -0.00007 2.18689 A36 2.07390 0.00032 0.00000 -0.00091 -0.00091 2.07298 A37 1.88142 0.00062 -0.00166 0.00017 -0.00153 1.87989 A38 1.72287 0.00008 0.00068 0.00462 0.00533 1.72820 A39 1.61794 -0.00015 0.00046 0.00292 0.00341 1.62136 A40 1.87478 -0.00037 -0.00047 0.00107 0.00060 1.87538 A41 2.18854 0.00000 0.00085 -0.00129 -0.00046 2.18808 A42 2.07614 0.00007 -0.00007 -0.00420 -0.00430 2.07184 A43 1.86099 0.00034 0.00019 0.00063 0.00082 1.86181 A44 2.29107 -0.00048 -0.00230 -0.00027 -0.00257 2.28850 A45 2.13057 0.00015 0.00215 -0.00042 0.00174 2.13231 A46 1.86589 0.00017 0.00021 -0.00024 -0.00004 1.86586 A47 2.29117 -0.00086 -0.00117 -0.00601 -0.00718 2.28399 A48 2.12550 0.00070 0.00099 0.00641 0.00740 2.13289 A49 1.92769 0.00044 -0.00053 0.00104 0.00051 1.92819 D1 -0.67300 -0.00024 0.00021 0.00415 0.00437 -0.66862 D2 2.98114 -0.00015 -0.00029 0.00099 0.00070 2.98184 D3 1.15627 -0.00038 0.00097 -0.00036 0.00061 1.15688 D4 2.69713 -0.00018 0.00049 0.00053 0.00103 2.69816 D5 0.06808 -0.00008 -0.00001 -0.00263 -0.00265 0.06543 D6 -1.75679 -0.00031 0.00125 -0.00398 -0.00274 -1.75953 D7 -0.01410 -0.00014 -0.00019 0.00045 0.00025 -0.01384 D8 -2.92101 0.00006 0.00074 -0.00256 -0.00182 -2.92283 D9 2.89864 -0.00017 -0.00049 0.00456 0.00406 2.90270 D10 -0.00827 0.00003 0.00044 0.00156 0.00199 -0.00628 D11 2.87392 -0.00009 0.00065 -0.01127 -0.01063 2.86328 D12 -1.39137 0.00007 0.00055 -0.01187 -0.01133 -1.40270 D13 0.67945 0.00035 0.00038 -0.01122 -0.01084 0.66861 D14 -0.76240 -0.00021 0.00092 -0.00744 -0.00652 -0.76892 D15 1.25550 -0.00005 0.00082 -0.00804 -0.00721 1.24829 D16 -2.95687 0.00023 0.00065 -0.00738 -0.00673 -2.96359 D17 1.07872 0.00036 -0.00028 -0.00885 -0.00913 1.06960 D18 3.09662 0.00052 -0.00038 -0.00946 -0.00982 3.08680 D19 -1.11575 0.00079 -0.00055 -0.00880 -0.00934 -1.12508 D20 -0.93577 -0.00036 0.00069 -0.00565 -0.00494 -0.94071 D21 -2.88260 -0.00018 0.00142 -0.00874 -0.00731 -2.88990 D22 1.30904 -0.00023 0.00130 -0.00570 -0.00439 1.30465 D23 1.16013 -0.00022 0.00118 -0.00523 -0.00405 1.15608 D24 -0.78669 -0.00003 0.00191 -0.00832 -0.00642 -0.79311 D25 -2.87824 -0.00009 0.00179 -0.00528 -0.00351 -2.88175 D26 -3.05369 -0.00016 0.00124 -0.00737 -0.00612 -3.05981 D27 1.28267 0.00002 0.00197 -0.01046 -0.00849 1.27418 D28 -0.80888 -0.00003 0.00185 -0.00742 -0.00557 -0.81446 D29 0.65555 0.00043 -0.00015 0.00123 0.00107 0.65662 D30 -2.71980 0.00021 -0.00105 0.00363 0.00257 -2.71723 D31 -2.97695 0.00028 0.00045 0.00104 0.00149 -2.97546 D32 -0.06912 0.00006 -0.00044 0.00344 0.00299 -0.06613 D33 -1.16615 0.00048 0.00012 0.00213 0.00226 -1.16389 D34 1.74168 0.00026 -0.00077 0.00452 0.00376 1.74544 D35 -0.56917 -0.00047 0.00053 -0.00788 -0.00736 -0.57653 D36 -2.75874 -0.00019 0.00083 -0.01056 -0.00972 -2.76846 D37 1.50538 -0.00025 0.00075 -0.00880 -0.00805 1.49732 D38 3.04478 -0.00029 0.00006 -0.00824 -0.00820 3.03657 D39 0.85521 -0.00001 0.00036 -0.01092 -0.01057 0.84464 D40 -1.16386 -0.00006 0.00027 -0.00917 -0.00890 -1.17276 D41 1.20541 -0.00083 -0.00002 -0.00602 -0.00607 1.19934 D42 -0.98415 -0.00055 0.00028 -0.00870 -0.00843 -0.99259 D43 -3.00322 -0.00060 0.00019 -0.00694 -0.00677 -3.00999 D44 1.07256 0.00030 0.00155 -0.00881 -0.00729 1.06528 D45 3.01229 -0.00019 0.00223 -0.00931 -0.00707 3.00522 D46 -1.17986 0.00007 0.00190 -0.00929 -0.00740 -1.18726 D47 -1.03380 0.00017 0.00115 -0.00732 -0.00619 -1.04000 D48 0.90592 -0.00032 0.00183 -0.00782 -0.00598 0.89994 D49 2.99695 -0.00006 0.00149 -0.00780 -0.00631 2.99065 D50 -3.09755 0.00009 0.00110 -0.00641 -0.00533 -3.10288 D51 -1.15783 -0.00040 0.00178 -0.00691 -0.00512 -1.16294 D52 0.93320 -0.00014 0.00145 -0.00689 -0.00544 0.92776 D53 -0.07239 0.00003 -0.00065 0.01194 0.01128 -0.06111 D54 2.11805 -0.00005 -0.00084 0.01277 0.01192 2.12997 D55 -2.12284 -0.00020 -0.00072 0.01175 0.01103 -2.11181 D56 -2.25925 0.00008 -0.00065 0.01146 0.01082 -2.24843 D57 -0.06880 0.00000 -0.00083 0.01230 0.01146 -0.05734 D58 1.97349 -0.00015 -0.00071 0.01128 0.01057 1.98406 D59 1.97169 0.00034 -0.00094 0.01432 0.01337 1.98506 D60 -2.12105 0.00027 -0.00113 0.01516 0.01402 -2.10703 D61 -0.07876 0.00012 -0.00101 0.01414 0.01312 -0.06563 D62 -0.07743 -0.00011 -0.00122 0.00835 0.00712 -0.07031 D63 1.76410 0.00008 -0.00133 0.01409 0.01275 1.77686 D64 -1.94120 -0.00043 -0.00093 0.00499 0.00406 -1.93713 D65 -1.88017 0.00002 -0.00191 0.00369 0.00177 -1.87840 D66 -0.03863 0.00021 -0.00202 0.00943 0.00741 -0.03123 D67 2.53925 -0.00030 -0.00162 0.00033 -0.00128 2.53797 D68 1.81592 0.00031 -0.00292 0.01025 0.00731 1.82324 D69 -2.62572 0.00050 -0.00304 0.01599 0.01295 -2.61278 D70 -0.04784 -0.00001 -0.00263 0.00689 0.00426 -0.04358 D71 -1.80930 -0.00082 0.00093 -0.00944 -0.00848 -1.81778 D72 1.29644 -0.00032 0.00248 -0.01154 -0.00904 1.28741 D73 0.11392 -0.00021 0.00219 -0.00737 -0.00519 0.10874 D74 -3.06352 0.00030 0.00374 -0.00948 -0.00574 -3.06926 D75 2.74289 -0.00055 0.00318 -0.01314 -0.00996 2.73293 D76 -0.43455 -0.00005 0.00473 -0.01525 -0.01051 -0.44507 D77 1.90190 0.00047 -0.00046 -0.00598 -0.00646 1.89544 D78 -1.20111 0.00003 -0.00145 -0.01118 -0.01263 -1.21373 D79 -0.05022 -0.00013 0.00121 -0.00832 -0.00711 -0.05733 D80 3.12996 -0.00057 0.00022 -0.01352 -0.01328 3.11668 D81 -2.67076 0.00036 0.00046 -0.00087 -0.00042 -2.67118 D82 0.50942 -0.00008 -0.00053 -0.00606 -0.00658 0.50284 D83 -0.14874 0.00004 -0.00135 0.00176 0.00042 -0.14832 D84 3.02465 -0.00039 -0.00264 0.00362 0.00102 3.02567 D85 0.12574 0.00005 0.00015 0.00379 0.00393 0.12967 D86 -3.04997 0.00040 0.00098 0.00807 0.00907 -3.04090 Item Value Threshold Converged? Maximum Force 0.002137 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.047611 0.001800 NO RMS Displacement 0.008139 0.001200 NO Predicted change in Energy=-5.340804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305360 -0.854439 -0.672788 2 6 0 -1.452533 0.001953 -1.362435 3 6 0 -1.418699 0.040253 1.346527 4 6 0 -2.294147 -0.828824 0.701966 5 6 0 -1.241547 1.401867 -0.812518 6 1 0 -0.372058 1.864587 -1.255456 7 1 0 -2.099265 1.986083 -1.128880 8 6 0 -1.173240 1.415484 0.747229 9 1 0 -0.241932 1.834305 1.096368 10 1 0 -1.960265 2.059830 1.124135 11 1 0 -1.285100 -0.033393 2.408205 12 1 0 -1.339722 -0.106035 -2.423220 13 6 0 0.411949 -0.987176 0.688411 14 6 0 0.425928 -0.937393 -0.707444 15 6 0 1.378323 0.018000 1.187689 16 6 0 1.372409 0.133536 -1.104964 17 8 0 1.827938 0.730562 0.072491 18 8 0 1.739290 0.276183 2.293148 19 8 0 1.715069 0.510333 -2.181299 20 1 0 0.233411 -1.860710 1.271495 21 1 0 0.297085 -1.773281 -1.355814 22 1 0 -2.798556 -1.654246 -1.190762 23 1 0 -2.783335 -1.605222 1.257917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391522 0.000000 3 C 2.379973 2.709443 0.000000 4 C 1.375038 2.379129 1.391819 0.000000 5 C 2.498427 1.518777 2.558681 2.894410 0.000000 6 H 3.386777 2.155986 3.345738 3.844527 1.079961 7 H 2.884278 2.099900 3.221345 3.363581 1.084930 8 C 2.907007 2.554752 1.520088 2.509063 1.561301 9 H 3.823217 3.296784 2.160089 3.385173 2.197744 10 H 3.441073 3.267365 2.102723 2.938371 2.167970 11 H 3.347770 3.774521 1.072583 2.135916 3.526319 12 H 2.134614 1.072219 3.773411 3.346661 2.208567 13 C 3.042079 2.942896 2.200000 2.710759 3.270223 14 C 2.732767 2.200000 2.928693 3.065458 2.874657 15 C 4.218061 3.810136 2.801618 3.800010 3.574861 16 C 3.832604 2.839701 3.716019 4.199377 2.920094 17 O 4.489078 3.653953 3.555327 4.451911 3.264296 18 O 5.141427 4.860681 3.305246 4.474540 4.449462 19 O 4.505780 3.310996 4.742049 5.116676 3.377865 20 H 3.352338 3.639987 2.519675 2.788853 4.142827 21 H 2.843153 2.492522 3.679058 3.441067 3.569891 22 H 1.072955 2.141085 3.348607 2.125599 3.450677 23 H 2.125972 3.349670 2.139549 1.072930 3.963129 6 7 8 9 10 6 H 0.000000 7 H 1.736095 0.000000 8 C 2.203255 2.168615 0.000000 9 H 2.355616 2.902491 1.079187 0.000000 10 H 2.867573 2.258503 1.084734 1.733292 0.000000 11 H 4.225918 4.153567 2.206944 2.509464 2.546816 12 H 2.486644 2.574719 3.520580 4.166241 4.202353 13 C 3.539185 4.295231 2.879072 2.924849 3.886065 14 C 2.964488 3.885990 3.195223 3.373735 4.246404 15 C 3.527417 4.618816 2.942353 2.435679 3.913986 16 C 2.462184 3.935101 3.399167 3.216299 4.448169 17 O 2.808814 4.294479 3.151422 2.559480 4.150108 18 O 4.424184 5.419275 3.488654 2.790209 4.270211 19 O 2.654673 4.223099 4.211639 4.040527 5.180243 20 H 4.542016 5.099117 3.603744 3.729579 4.494949 21 H 3.700257 4.463945 4.093027 4.395272 5.092987 22 H 4.274840 3.707402 3.977525 4.892574 4.455989 23 H 4.916388 4.366031 3.460906 4.279623 3.758716 11 12 13 14 15 11 H 0.000000 12 H 4.832280 0.000000 13 C 2.597569 3.677908 0.000000 14 C 3.667711 2.598570 1.396813 0.000000 15 C 2.930209 4.521263 1.481059 2.326233 0.000000 16 C 4.408240 3.025037 2.322643 1.483488 2.295570 17 O 3.966131 4.118561 2.309763 2.314305 1.397700 18 O 3.042369 5.645400 2.435794 3.493028 1.191216 19 O 5.510009 3.125730 3.489396 2.435168 3.421383 20 H 2.633832 4.382300 1.065329 2.192208 2.201681 21 H 4.438283 2.568697 2.193173 1.065688 3.293504 22 H 4.227326 2.458476 3.779367 3.338379 5.089181 23 H 2.457339 4.228752 3.303961 3.822042 4.467570 16 17 18 19 20 16 C 0.000000 17 O 1.396549 0.000000 18 O 3.420836 2.268400 0.000000 19 O 1.190751 2.267335 4.480635 0.000000 20 H 3.304828 3.270294 2.806735 4.442852 0.000000 21 H 2.203450 3.263862 4.426644 2.811937 2.629534 22 H 4.538774 5.356078 6.037900 5.102879 3.911287 23 H 5.086913 5.303297 5.006548 6.044784 3.027575 21 22 23 21 H 0.000000 22 H 3.102323 0.000000 23 H 4.043368 2.449217 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 -2.358380 -0.512218 0.701171 2 6 0 -1.446079 -1.298946 0.004680 3 6 0 -1.254040 1.396338 -0.194438 4 6 0 -2.266055 0.855465 0.593244 5 6 0 -1.031545 -0.856097 -1.387702 6 1 0 -0.137757 -1.371097 -1.707442 7 1 0 -1.826401 -1.169299 -2.056419 8 6 0 -0.873657 0.693975 -1.487753 9 1 0 0.120858 0.968266 -1.804529 10 1 0 -1.551650 1.064116 -2.249310 11 1 0 -1.070610 2.452821 -0.169318 12 1 0 -1.407985 -2.354195 0.190830 13 6 0 0.394094 0.721242 1.097034 14 6 0 0.334915 -0.673804 1.134838 15 6 0 1.504882 1.103696 0.195138 16 6 0 1.383284 -1.188515 0.220107 17 8 0 1.975701 -0.077763 -0.384558 18 8 0 1.957346 2.170267 -0.081805 19 8 0 1.708550 -2.303289 -0.043274 20 1 0 0.141555 1.370186 1.903273 21 1 0 0.066398 -1.256990 1.985416 22 1 0 -2.975930 -0.950211 1.461452 23 1 0 -2.815766 1.485875 1.265242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2089416 0.8961969 0.6824573 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8096812155 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605218846 A.U. after 12 cycles Convg = 0.6013D-08 -V/T = 2.0021 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 0.000123281 -0.000260642 -0.001459630 2 6 0.014085130 -0.006642547 0.005645166 3 6 0.014080605 -0.007573315 -0.005470520 4 6 -0.000209060 0.000153826 0.001321298 5 6 -0.000091966 0.000448530 0.001218051 6 1 -0.000332649 -0.000039280 0.000345166 7 1 0.000188535 0.000044685 0.000122321 8 6 0.000061414 0.000850268 -0.001240012 9 1 -0.000471643 0.000082182 -0.000130294 10 1 -0.000058152 -0.000223919 -0.000222795 11 1 0.000000736 -0.000330029 0.001090908 12 1 -0.000077390 -0.000084748 -0.001259166 13 6 -0.013040592 0.006978634 0.005008006 14 6 -0.013775133 0.006385426 -0.004943743 15 6 -0.001199236 0.000754180 -0.001724021 16 6 -0.001488995 -0.001048675 0.002489244 17 8 0.000222587 -0.000710009 0.000057138 18 8 0.000500160 0.000164132 0.000160110 19 8 0.001095154 0.000947248 -0.001195756 20 1 0.000392490 -0.000044403 -0.000223226 21 1 0.000112283 -0.000084750 0.000393817 22 1 -0.000047959 0.000107754 -0.000116595 23 1 -0.000069601 0.000125455 0.000134534 ------------------------------------------------------------------- Cartesian Forces: Max 0.014085130 RMS 0.003973782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015546582 RMS 0.001781937 Search for a local minimum. Step number 21 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 16 17 18 19 20 21 DE= -6.02D-05 DEPred=-5.34D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 7.29D-02 DXNew= 2.0237D+00 2.1858D-01 Trust test= 1.13D+00 RLast= 7.29D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 0 1 0 1 0 0 0 -1 -1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00232 0.00432 0.01009 0.01310 0.01355 Eigenvalues --- 0.01682 0.01790 0.02094 0.02224 0.03030 Eigenvalues --- 0.03338 0.03438 0.03607 0.04082 0.04254 Eigenvalues --- 0.04525 0.04623 0.04956 0.05041 0.05497 Eigenvalues --- 0.05584 0.06090 0.06705 0.07700 0.08424 Eigenvalues --- 0.08595 0.09392 0.10022 0.10610 0.10925 Eigenvalues --- 0.12228 0.12678 0.13059 0.13571 0.15065 Eigenvalues --- 0.16341 0.18350 0.19253 0.20463 0.25223 Eigenvalues --- 0.28927 0.29273 0.29735 0.29954 0.30453 Eigenvalues --- 0.31050 0.33382 0.34726 0.38206 0.38724 Eigenvalues --- 0.39623 0.39808 0.40808 0.40826 0.45526 Eigenvalues --- 0.47304 0.63890 0.71833 0.73483 0.87578 Eigenvalues --- 2.155291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-3.83666894D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29209 -0.20405 -0.11048 0.02244 Iteration 1 RMS(Cart)= 0.00970329 RMS(Int)= 0.00003824 Iteration 2 RMS(Cart)= 0.00004795 RMS(Int)= 0.00001371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001371 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62960 -0.00039 -0.00032 0.00222 0.00191 2.63150 R2 2.59845 0.00066 0.00030 0.00096 0.00127 2.59972 R3 2.02759 0.00000 0.00001 -0.00002 -0.00002 2.02758 R4 2.87007 0.00040 0.00024 0.00025 0.00049 2.87056 R5 2.02620 0.00125 -0.00026 -0.00034 -0.00060 2.02560 R6 4.15740 -0.01540 0.00000 0.00000 0.00000 4.15740 R7 2.63016 -0.00039 -0.00047 0.00184 0.00138 2.63154 R8 2.87255 0.00049 0.00007 0.00063 0.00070 2.87325 R9 2.02689 0.00110 -0.00032 -0.00058 -0.00090 2.02599 R10 4.15740 -0.01555 0.00000 0.00000 0.00000 4.15740 R11 2.02754 0.00001 0.00000 -0.00001 -0.00001 2.02754 R12 2.04083 -0.00043 -0.00003 0.00057 0.00054 2.04137 R13 2.05022 -0.00016 -0.00010 0.00047 0.00036 2.05059 R14 2.95043 -0.00172 0.00088 -0.00361 -0.00272 2.94771 R15 2.03937 -0.00042 0.00018 0.00069 0.00086 2.04023 R16 2.04985 -0.00017 -0.00006 0.00045 0.00039 2.05024 R17 2.63959 0.00084 0.00052 0.00059 0.00109 2.64069 R18 2.79880 -0.00035 0.00022 0.00025 0.00047 2.79926 R19 2.01318 -0.00015 -0.00011 -0.00021 -0.00032 2.01286 R20 2.80339 -0.00038 0.00005 -0.00011 -0.00006 2.80332 R21 2.01386 -0.00019 -0.00027 -0.00003 -0.00030 2.01356 R22 2.64127 -0.00115 0.00045 -0.00302 -0.00257 2.63870 R23 2.25107 0.00034 -0.00008 -0.00137 -0.00145 2.24962 R24 2.63909 -0.00086 -0.00132 0.00083 -0.00049 2.63861 R25 2.25019 0.00170 0.00031 0.00063 0.00095 2.25114 A1 2.07036 -0.00042 0.00047 0.00009 0.00055 2.07091 A2 2.09580 0.00011 0.00040 -0.00021 0.00020 2.09600 A3 2.09473 0.00026 -0.00075 0.00053 -0.00022 2.09451 A4 2.06344 0.00036 0.00072 -0.00027 0.00043 2.06388 A5 2.08612 -0.00030 0.00062 -0.00094 -0.00032 2.08581 A6 1.68401 -0.00049 -0.00035 -0.00069 -0.00104 1.68296 A7 2.02243 -0.00009 -0.00046 0.00117 0.00072 2.02314 A8 1.73873 -0.00002 -0.00140 0.00142 0.00000 1.73873 A9 1.73322 0.00059 -0.00002 -0.00064 -0.00065 1.73257 A10 2.07590 0.00030 -0.00048 -0.00242 -0.00290 2.07300 A11 2.08733 -0.00026 0.00060 0.00028 0.00088 2.08821 A12 1.66418 -0.00046 0.00116 0.00151 0.00266 1.66684 A13 2.01778 -0.00009 0.00000 0.00108 0.00109 2.01888 A14 1.74183 0.00005 -0.00093 0.00121 0.00026 1.74210 A15 1.73188 0.00051 -0.00053 -0.00055 -0.00106 1.73082 A16 2.07119 -0.00049 0.00015 -0.00092 -0.00079 2.07040 A17 2.09538 0.00031 -0.00074 0.00057 -0.00016 2.09522 A18 2.09285 0.00012 0.00071 0.00052 0.00123 2.09409 A19 1.93721 0.00026 0.00011 0.00010 0.00023 1.93744 A20 1.85556 0.00005 0.00074 0.00027 0.00101 1.85657 A21 1.95609 -0.00012 0.00010 0.00105 0.00111 1.95721 A22 1.86104 -0.00005 -0.00062 -0.00132 -0.00195 1.85909 A23 1.95064 -0.00044 -0.00012 -0.00038 -0.00050 1.95014 A24 1.89779 0.00033 -0.00021 0.00019 0.00000 1.89779 A25 1.95941 -0.00004 0.00020 0.00085 0.00100 1.96041 A26 1.94218 0.00016 -0.00039 -0.00093 -0.00131 1.94088 A27 1.85799 -0.00002 0.00021 -0.00119 -0.00096 1.85703 A28 1.94372 -0.00038 0.00075 0.00085 0.00162 1.94534 A29 1.89711 0.00030 -0.00040 0.00078 0.00039 1.89750 A30 1.85791 0.00000 -0.00044 -0.00049 -0.00094 1.85697 A31 1.86567 0.00083 0.00037 0.00253 0.00285 1.86852 A32 1.69627 -0.00056 0.00177 0.00149 0.00330 1.69957 A33 1.65063 -0.00013 -0.00005 0.00140 0.00137 1.65201 A34 1.88195 -0.00034 -0.00070 0.00077 0.00006 1.88201 A35 2.18689 -0.00006 0.00008 -0.00127 -0.00120 2.18570 A36 2.07298 0.00031 -0.00047 -0.00261 -0.00309 2.06989 A37 1.87989 0.00084 0.00009 -0.00196 -0.00192 1.87797 A38 1.72820 -0.00031 0.00098 -0.00021 0.00079 1.72899 A39 1.62136 -0.00020 0.00075 0.00848 0.00926 1.63061 A40 1.87538 -0.00051 0.00048 -0.00127 -0.00080 1.87458 A41 2.18808 0.00002 -0.00030 -0.00061 -0.00092 2.18716 A42 2.07184 0.00030 -0.00126 -0.00217 -0.00346 2.06838 A43 1.86181 0.00041 0.00013 0.00013 0.00025 1.86206 A44 2.28850 0.00020 0.00015 -0.00107 -0.00091 2.28759 A45 2.13231 -0.00059 -0.00032 0.00096 0.00065 2.13296 A46 1.86586 0.00044 -0.00020 0.00029 0.00007 1.86593 A47 2.28399 0.00066 -0.00147 0.00384 0.00237 2.28636 A48 2.13289 -0.00110 0.00170 -0.00418 -0.00247 2.13042 A49 1.92819 0.00000 0.00035 0.00060 0.00094 1.92913 D1 -0.66862 -0.00031 0.00154 0.00024 0.00178 -0.66684 D2 2.98184 -0.00021 -0.00019 -0.00001 -0.00020 2.98164 D3 1.15688 -0.00052 -0.00012 0.00141 0.00128 1.15816 D4 2.69816 -0.00011 0.00100 -0.00185 -0.00084 2.69732 D5 0.06543 -0.00001 -0.00072 -0.00210 -0.00282 0.06261 D6 -1.75953 -0.00032 -0.00065 -0.00067 -0.00133 -1.76086 D7 -0.01384 -0.00006 0.00044 0.00107 0.00151 -0.01233 D8 -2.92283 0.00022 -0.00022 0.00019 -0.00003 -2.92286 D9 2.90270 -0.00028 0.00113 0.00306 0.00418 2.90689 D10 -0.00628 0.00000 0.00046 0.00217 0.00264 -0.00364 D11 2.86328 -0.00003 -0.00443 -0.00539 -0.00983 2.85346 D12 -1.40270 0.00008 -0.00470 -0.00675 -0.01145 -1.41415 D13 0.66861 0.00044 -0.00444 -0.00577 -0.01020 0.65841 D14 -0.76892 -0.00019 -0.00247 -0.00574 -0.00821 -0.77712 D15 1.24829 -0.00008 -0.00273 -0.00710 -0.00983 1.23845 D16 -2.96359 0.00028 -0.00248 -0.00611 -0.00858 -2.97217 D17 1.06960 0.00045 -0.00341 -0.00534 -0.00873 1.06086 D18 3.08680 0.00056 -0.00367 -0.00670 -0.01036 3.07644 D19 -1.12508 0.00092 -0.00341 -0.00571 -0.00910 -1.13419 D20 -0.94071 -0.00056 -0.00301 -0.00803 -0.01104 -0.95175 D21 -2.88990 -0.00014 -0.00396 -0.00598 -0.00992 -2.89983 D22 1.30465 -0.00036 -0.00297 -0.00551 -0.00849 1.29616 D23 1.15608 -0.00032 -0.00269 -0.00817 -0.01086 1.14522 D24 -0.79311 0.00011 -0.00364 -0.00611 -0.00974 -0.80285 D25 -2.88175 -0.00011 -0.00265 -0.00565 -0.00831 -2.89006 D26 -3.05981 -0.00026 -0.00356 -0.00673 -0.01029 -3.07010 D27 1.27418 0.00017 -0.00451 -0.00467 -0.00917 1.26501 D28 -0.81446 -0.00005 -0.00352 -0.00421 -0.00774 -0.82219 D29 0.65662 0.00039 0.00019 0.00317 0.00336 0.65998 D30 -2.71723 0.00014 0.00066 0.00407 0.00471 -2.71252 D31 -2.97546 0.00027 0.00048 0.00110 0.00158 -2.97388 D32 -0.06613 0.00001 0.00094 0.00199 0.00294 -0.06320 D33 -1.16389 0.00053 0.00070 0.00144 0.00216 -1.16173 D34 1.74544 0.00028 0.00117 0.00233 0.00352 1.74896 D35 -0.57653 -0.00051 -0.00298 -0.00924 -0.01221 -0.58874 D36 -2.76846 -0.00010 -0.00382 -0.01030 -0.01411 -2.78257 D37 1.49732 -0.00017 -0.00322 -0.00856 -0.01178 1.48555 D38 3.03657 -0.00034 -0.00342 -0.00707 -0.01050 3.02607 D39 0.84464 0.00007 -0.00426 -0.00814 -0.01240 0.83224 D40 -1.17276 0.00000 -0.00366 -0.00640 -0.01007 -1.18283 D41 1.19934 -0.00093 -0.00230 -0.00744 -0.00976 1.18958 D42 -0.99259 -0.00052 -0.00315 -0.00851 -0.01166 -1.00424 D43 -3.00999 -0.00059 -0.00255 -0.00676 -0.00932 -3.01932 D44 1.06528 0.00031 -0.00402 -0.00719 -0.01121 1.05407 D45 3.00522 -0.00006 -0.00401 -0.00516 -0.00918 2.99604 D46 -1.18726 0.00014 -0.00421 -0.00731 -0.01152 -1.19879 D47 -1.04000 0.00010 -0.00363 -0.00532 -0.00894 -1.04894 D48 0.89994 -0.00026 -0.00362 -0.00329 -0.00691 0.89303 D49 2.99065 -0.00007 -0.00382 -0.00544 -0.00925 2.98139 D50 -3.10288 0.00004 -0.00323 -0.00664 -0.00986 -3.11275 D51 -1.16294 -0.00033 -0.00322 -0.00461 -0.00783 -1.17078 D52 0.92776 -0.00013 -0.00342 -0.00676 -0.01018 0.91758 D53 -0.06111 0.00004 0.00472 0.00946 0.01419 -0.04693 D54 2.12997 -0.00007 0.00494 0.00956 0.01449 2.14447 D55 -2.11181 -0.00010 0.00459 0.00993 0.01452 -2.09729 D56 -2.24843 0.00013 0.00458 0.00881 0.01340 -2.23503 D57 -0.05734 0.00002 0.00480 0.00891 0.01371 -0.04363 D58 1.98406 -0.00001 0.00446 0.00927 0.01374 1.99780 D59 1.98506 0.00024 0.00555 0.01054 0.01609 2.00116 D60 -2.10703 0.00013 0.00577 0.01063 0.01640 -2.09064 D61 -0.06563 0.00010 0.00542 0.01100 0.01642 -0.04921 D62 -0.07031 -0.00005 0.00402 0.00874 0.01277 -0.05754 D63 1.77686 -0.00025 0.00537 0.00715 0.01253 1.78939 D64 -1.93713 -0.00050 0.00311 -0.00069 0.00244 -1.93469 D65 -1.87840 0.00038 0.00216 0.00575 0.00790 -1.87050 D66 -0.03123 0.00017 0.00350 0.00416 0.00766 -0.02357 D67 2.53797 -0.00007 0.00125 -0.00368 -0.00243 2.53553 D68 1.82324 0.00045 0.00432 0.01206 0.01637 1.83960 D69 -2.61278 0.00025 0.00566 0.01047 0.01613 -2.59665 D70 -0.04358 0.00000 0.00340 0.00263 0.00604 -0.03755 D71 -1.81778 -0.00072 -0.00353 -0.00831 -0.01180 -1.82958 D72 1.28741 -0.00029 -0.00460 -0.00786 -0.01243 1.27497 D73 0.10874 -0.00013 -0.00261 -0.00479 -0.00742 0.10132 D74 -3.06926 0.00030 -0.00368 -0.00435 -0.00805 -3.07731 D75 2.73293 -0.00032 -0.00440 -0.01022 -0.01461 2.71832 D76 -0.44507 0.00011 -0.00547 -0.00978 -0.01524 -0.46031 D77 1.89544 0.00051 -0.00259 -0.00453 -0.00716 1.88828 D78 -1.21373 0.00029 -0.00342 -0.00282 -0.00626 -1.22000 D79 -0.05733 -0.00012 -0.00322 -0.00194 -0.00515 -0.06248 D80 3.11668 -0.00034 -0.00405 -0.00023 -0.00426 3.11243 D81 -2.67118 0.00018 -0.00145 0.00471 0.00324 -2.66794 D82 0.50284 -0.00004 -0.00228 0.00642 0.00413 0.50697 D83 -0.14832 0.00004 0.00046 0.00363 0.00411 -0.14421 D84 3.02567 -0.00036 0.00141 0.00329 0.00471 3.03038 D85 0.12967 0.00006 0.00162 -0.00106 0.00054 0.13021 D86 -3.04090 0.00029 0.00228 -0.00241 -0.00015 -3.04105 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.039685 0.001800 NO RMS Displacement 0.009704 0.001200 NO Predicted change in Energy=-2.997734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306530 -0.851922 -0.674121 2 6 0 -1.451432 0.006195 -1.360842 3 6 0 -1.421173 0.036104 1.349472 4 6 0 -2.296700 -0.831453 0.701403 5 6 0 -1.236553 1.403540 -0.805213 6 1 0 -0.360356 1.862462 -1.239491 7 1 0 -2.086895 1.995252 -1.128148 8 6 0 -1.181712 1.414305 0.753646 9 1 0 -0.257051 1.839982 1.113411 10 1 0 -1.977289 2.051302 1.125646 11 1 0 -1.286381 -0.041130 2.410265 12 1 0 -1.338195 -0.098746 -2.421567 13 6 0 0.413254 -0.982352 0.687940 14 6 0 0.424000 -0.941223 -0.708805 15 6 0 1.379199 0.027676 1.178921 16 6 0 1.376050 0.121768 -1.114135 17 8 0 1.832294 0.727063 0.058507 18 8 0 1.735954 0.297183 2.282217 19 8 0 1.723502 0.490048 -2.192433 20 1 0 0.244630 -1.854510 1.275712 21 1 0 0.297120 -1.782128 -1.350785 22 1 0 -2.802473 -1.647870 -1.195390 23 1 0 -2.787624 -1.609292 1.253790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392531 0.000000 3 C 2.380625 2.710649 0.000000 4 C 1.375711 2.380963 1.392551 0.000000 5 C 2.499829 1.519036 2.558639 2.896377 0.000000 6 H 3.387494 2.156595 3.341204 3.843654 1.080245 7 H 2.891502 2.101026 3.228011 3.373654 1.085123 8 C 2.905085 2.554718 1.520456 2.507859 1.559860 9 H 3.826484 3.303218 2.159834 3.386220 2.197958 10 H 3.431657 3.262148 2.102472 2.931260 2.167141 11 H 3.348361 3.775014 1.072107 2.136718 3.525457 12 H 2.135068 1.071902 3.774362 3.347915 2.209026 13 C 3.044577 2.941392 2.200000 2.714186 3.262491 14 C 2.732210 2.200000 2.931951 3.066423 2.874829 15 C 4.218063 3.803069 2.805573 3.805045 3.559768 16 C 3.834460 2.840577 3.728425 4.206412 2.926443 17 O 4.489967 3.649255 3.567781 4.459919 3.259057 18 O 5.138293 4.849329 3.302367 4.476058 4.426290 19 O 4.510800 3.317509 4.758165 5.126663 3.394227 20 H 3.363844 3.645582 2.520865 2.799077 4.139932 21 H 2.846428 2.501127 3.681017 3.441389 3.577469 22 H 1.072947 2.142106 3.349639 2.126068 3.451876 23 H 2.126476 3.351344 2.140951 1.072926 3.965157 6 7 8 9 10 6 H 0.000000 7 H 1.735214 0.000000 8 C 2.201832 2.167488 0.000000 9 H 2.355275 2.897762 1.079643 0.000000 10 H 2.871237 2.257154 1.084939 1.733212 0.000000 11 H 4.219230 4.160293 2.207630 2.505980 2.550661 12 H 2.489942 2.572608 3.520765 4.174160 4.196888 13 C 3.522276 4.291276 2.879617 2.931877 3.887073 14 C 2.959306 3.886300 3.203995 3.394025 4.252835 15 C 3.498744 4.605185 2.943104 2.442552 3.919682 16 C 2.461877 3.937274 3.420731 3.252882 4.470414 17 O 2.789560 4.286781 3.168556 2.591674 4.171967 18 O 4.387145 5.397055 3.478112 2.778202 4.266470 19 O 2.670971 4.232903 4.239563 4.083322 5.209896 20 H 4.528591 5.102472 3.604463 3.731929 4.496088 21 H 3.705091 4.472326 4.102774 4.415772 5.099101 22 H 4.276484 3.713343 3.975239 4.896412 4.444324 23 H 4.915400 4.376916 3.459948 4.280304 3.751402 11 12 13 14 15 11 H 0.000000 12 H 4.832453 0.000000 13 C 2.596355 3.676597 0.000000 14 C 3.669355 2.597817 1.397392 0.000000 15 C 2.937049 4.512619 1.481307 2.326947 0.000000 16 C 4.420007 3.020783 2.322397 1.483455 2.294988 17 O 3.980831 4.109103 2.309103 2.314138 1.396339 18 O 3.043906 5.633182 2.434844 3.493005 1.190449 19 O 5.525067 3.126207 3.490166 2.436881 3.420286 20 H 2.630504 4.388384 1.065162 2.191934 2.199828 21 H 4.436670 2.579652 2.193063 1.065531 3.293281 22 H 4.228581 2.459148 3.785597 3.338599 5.092268 23 H 2.459735 4.229757 3.310417 3.822646 4.477464 16 17 18 19 20 16 C 0.000000 17 O 1.396292 0.000000 18 O 3.419869 2.266928 0.000000 19 O 1.191251 2.265997 4.478821 0.000000 20 H 3.301083 3.266004 2.804796 4.439824 0.000000 21 H 2.201116 3.261733 4.426339 2.811711 2.628018 22 H 4.538532 5.356644 6.039396 5.103846 3.928598 23 H 5.093114 5.313275 5.015483 6.052597 3.042232 21 22 23 21 H 0.000000 22 H 3.106389 0.000000 23 H 4.040956 2.449528 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 -2.351397 -0.552156 0.694186 2 6 0 -1.426140 -1.315104 -0.013595 3 6 0 -1.277028 1.386672 -0.174176 4 6 0 -2.280541 0.818943 0.606750 5 6 0 -1.015513 -0.844812 -1.398399 6 1 0 -0.108289 -1.334787 -1.720576 7 1 0 -1.798547 -1.168809 -2.076171 8 6 0 -0.893439 0.708141 -1.479642 9 1 0 0.091494 1.010579 -1.802236 10 1 0 -1.586960 1.073141 -2.229906 11 1 0 -1.107860 2.444562 -0.133352 12 1 0 -1.372112 -2.371890 0.157450 13 6 0 0.386495 0.716233 1.099873 14 6 0 0.342802 -0.680152 1.129943 15 6 0 1.490689 1.116166 0.197055 16 6 0 1.401653 -1.177003 0.217468 17 8 0 1.979211 -0.056396 -0.382779 18 8 0 1.924867 2.189518 -0.079664 19 8 0 1.746025 -2.285632 -0.049798 20 1 0 0.135783 1.356506 1.913362 21 1 0 0.085006 -1.270204 1.978906 22 1 0 -2.964312 -1.010933 1.445900 23 1 0 -2.840515 1.430349 1.287767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2089311 0.8948219 0.6816794 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5546081664 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605254632 A.U. after 12 cycles Convg = 0.5708D-08 -V/T = 2.0021 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 0.000071798 0.000196021 -0.000722953 2 6 0.014334616 -0.007372531 0.006420255 3 6 0.014433291 -0.007830198 -0.006465495 4 6 0.000186222 0.000230578 0.000355050 5 6 0.000105334 0.000713437 0.000357908 6 1 -0.000413941 -0.000199128 0.000372220 7 1 0.000181393 -0.000186050 0.000153393 8 6 0.000233466 0.000818671 -0.000174490 9 1 -0.000502320 -0.000067535 -0.000283518 10 1 0.000019662 -0.000281081 -0.000259655 11 1 -0.000099151 -0.000254956 0.001414829 12 1 -0.000100280 -0.000012169 -0.001488553 13 6 -0.013304903 0.006853045 0.005286792 14 6 -0.013521871 0.006786709 -0.004930902 15 6 -0.001983095 0.000214992 -0.002912408 16 6 -0.001201798 0.000094448 0.001595583 17 8 0.000326305 -0.000184334 -0.000081334 18 8 0.001089444 0.000509414 0.001731588 19 8 0.000544101 0.000205816 -0.000551568 20 1 -0.000079068 -0.000212153 -0.000102198 21 1 -0.000392309 -0.000220826 0.000281455 22 1 0.000067689 0.000080377 -0.000147397 23 1 0.000005413 0.000117454 0.000151399 ------------------------------------------------------------------- Cartesian Forces: Max 0.014433291 RMS 0.004077434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016356504 RMS 0.001866339 Search for a local minimum. Step number 22 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 16 17 18 19 20 21 22 DE= -3.58D-05 DEPred=-3.00D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 8.96D-02 DXNew= 2.0237D+00 2.6872D-01 Trust test= 1.19D+00 RLast= 8.96D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 1 0 1 0 0 0 -1 -1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00202 0.00402 0.00996 0.01310 0.01357 Eigenvalues --- 0.01685 0.01776 0.02108 0.02261 0.02849 Eigenvalues --- 0.03334 0.03439 0.03608 0.04051 0.04269 Eigenvalues --- 0.04484 0.04728 0.04963 0.05021 0.05491 Eigenvalues --- 0.05586 0.06179 0.06780 0.07722 0.08461 Eigenvalues --- 0.08574 0.09380 0.10193 0.10582 0.10934 Eigenvalues --- 0.12017 0.12893 0.13057 0.13623 0.15081 Eigenvalues --- 0.16421 0.18569 0.19316 0.20761 0.25399 Eigenvalues --- 0.28936 0.29270 0.29766 0.30006 0.30546 Eigenvalues --- 0.31077 0.33187 0.34726 0.38058 0.38692 Eigenvalues --- 0.39307 0.39663 0.40807 0.40830 0.45200 Eigenvalues --- 0.47106 0.64008 0.71813 0.75691 0.86953 Eigenvalues --- 2.152561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.06620967D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19374 -0.04983 -0.13137 -0.07702 0.06448 Iteration 1 RMS(Cart)= 0.00505359 RMS(Int)= 0.00001209 Iteration 2 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63150 -0.00079 0.00056 -0.00053 0.00003 2.63153 R2 2.59972 -0.00016 0.00037 -0.00049 -0.00013 2.59959 R3 2.02758 -0.00002 0.00000 -0.00001 -0.00001 2.02757 R4 2.87056 0.00016 0.00046 0.00076 0.00123 2.87179 R5 2.02560 0.00146 0.00026 0.00084 0.00111 2.02671 R6 4.15740 -0.01619 0.00000 0.00000 0.00000 4.15740 R7 2.63154 -0.00062 0.00045 -0.00020 0.00025 2.63179 R8 2.87325 0.00019 0.00053 0.00063 0.00116 2.87440 R9 2.02599 0.00141 0.00016 0.00074 0.00090 2.02689 R10 4.15740 -0.01636 0.00000 0.00000 0.00000 4.15740 R11 2.02754 -0.00001 0.00001 0.00000 0.00000 2.02754 R12 2.04137 -0.00057 -0.00001 -0.00068 -0.00069 2.04068 R13 2.05059 -0.00029 -0.00003 -0.00044 -0.00046 2.05012 R14 2.94771 -0.00122 -0.00009 -0.00015 -0.00023 2.94748 R15 2.04023 -0.00055 0.00012 -0.00064 -0.00052 2.03971 R16 2.05024 -0.00027 -0.00003 -0.00027 -0.00030 2.04994 R17 2.64069 0.00072 0.00077 0.00002 0.00079 2.64148 R18 2.79926 -0.00021 0.00009 0.00003 0.00012 2.79938 R19 2.01286 0.00013 -0.00005 0.00009 0.00004 2.01291 R20 2.80332 -0.00030 0.00002 -0.00025 -0.00023 2.80310 R21 2.01356 0.00005 -0.00021 -0.00009 -0.00031 2.01326 R22 2.63870 -0.00046 -0.00025 -0.00008 -0.00033 2.63837 R23 2.24962 0.00205 -0.00030 0.00070 0.00040 2.25002 R24 2.63861 -0.00057 -0.00126 0.00058 -0.00068 2.63793 R25 2.25114 0.00072 0.00056 -0.00093 -0.00037 2.25077 A1 2.07091 -0.00036 0.00032 -0.00009 0.00024 2.07114 A2 2.09600 0.00001 0.00030 -0.00147 -0.00118 2.09482 A3 2.09451 0.00028 -0.00026 0.00113 0.00086 2.09538 A4 2.06388 0.00048 -0.00021 0.00005 -0.00016 2.06372 A5 2.08581 -0.00029 0.00007 -0.00085 -0.00077 2.08504 A6 1.68296 -0.00048 -0.00019 0.00024 0.00006 1.68303 A7 2.02314 -0.00021 -0.00007 0.00058 0.00053 2.02367 A8 1.73873 -0.00011 -0.00037 0.00031 -0.00006 1.73867 A9 1.73257 0.00065 0.00091 -0.00011 0.00079 1.73337 A10 2.07300 0.00038 -0.00108 -0.00057 -0.00166 2.07134 A11 2.08821 -0.00021 0.00046 -0.00076 -0.00031 2.08790 A12 1.66684 -0.00049 0.00080 0.00175 0.00256 1.66940 A13 2.01888 -0.00020 0.00014 0.00076 0.00092 2.01979 A14 1.74210 0.00004 0.00026 0.00030 0.00056 1.74266 A15 1.73082 0.00054 -0.00006 -0.00092 -0.00099 1.72983 A16 2.07040 -0.00032 0.00000 -0.00009 -0.00008 2.07032 A17 2.09522 0.00027 -0.00024 0.00107 0.00083 2.09605 A18 2.09409 -0.00001 0.00050 -0.00095 -0.00046 2.09363 A19 1.93744 0.00026 0.00022 0.00007 0.00030 1.93774 A20 1.85657 0.00000 0.00046 -0.00004 0.00041 1.85698 A21 1.95721 -0.00026 0.00023 -0.00034 -0.00011 1.95710 A22 1.85909 0.00000 -0.00052 0.00043 -0.00009 1.85900 A23 1.95014 -0.00033 -0.00031 -0.00015 -0.00047 1.94967 A24 1.89779 0.00036 -0.00008 0.00008 0.00000 1.89779 A25 1.96041 -0.00024 0.00033 -0.00021 0.00012 1.96053 A26 1.94088 0.00021 -0.00033 0.00000 -0.00034 1.94054 A27 1.85703 0.00005 -0.00019 -0.00022 -0.00041 1.85662 A28 1.94534 -0.00029 0.00059 0.00000 0.00059 1.94593 A29 1.89750 0.00028 -0.00019 -0.00013 -0.00032 1.89718 A30 1.85697 0.00001 -0.00028 0.00060 0.00031 1.85728 A31 1.86852 0.00075 0.00005 -0.00084 -0.00077 1.86775 A32 1.69957 -0.00068 0.00074 0.00103 0.00178 1.70135 A33 1.65201 -0.00010 0.00162 0.00089 0.00250 1.65451 A34 1.88201 -0.00034 -0.00041 -0.00018 -0.00060 1.88141 A35 2.18570 -0.00015 -0.00052 0.00093 0.00040 2.18610 A36 2.06989 0.00049 -0.00047 -0.00142 -0.00191 2.06798 A37 1.87797 0.00091 0.00020 0.00071 0.00093 1.87890 A38 1.72899 -0.00058 0.00105 -0.00139 -0.00035 1.72864 A39 1.63061 -0.00028 0.00219 0.00087 0.00306 1.63367 A40 1.87458 -0.00029 -0.00005 0.00020 0.00014 1.87472 A41 2.18716 -0.00015 -0.00079 0.00033 -0.00048 2.18669 A42 2.06838 0.00042 -0.00122 -0.00080 -0.00203 2.06634 A43 1.86206 0.00038 0.00013 0.00034 0.00047 1.86252 A44 2.28759 0.00024 0.00034 0.00043 0.00077 2.28836 A45 2.13296 -0.00061 -0.00049 -0.00075 -0.00124 2.13172 A46 1.86593 0.00042 0.00007 -0.00005 0.00002 1.86595 A47 2.28636 0.00005 -0.00033 0.00034 0.00001 2.28637 A48 2.13042 -0.00046 0.00029 -0.00032 -0.00003 2.13040 A49 1.92913 -0.00017 0.00047 -0.00034 0.00013 1.92926 D1 -0.66684 -0.00034 0.00045 -0.00168 -0.00123 -0.66808 D2 2.98164 -0.00023 0.00082 -0.00137 -0.00054 2.98110 D3 1.15816 -0.00062 -0.00015 -0.00117 -0.00131 1.15685 D4 2.69732 -0.00006 -0.00135 0.00040 -0.00096 2.69635 D5 0.06261 0.00005 -0.00098 0.00071 -0.00027 0.06234 D6 -1.76086 -0.00034 -0.00196 0.00091 -0.00104 -1.76191 D7 -0.01233 0.00000 0.00003 0.00164 0.00167 -0.01066 D8 -2.92286 0.00027 -0.00132 0.00163 0.00030 -2.92255 D9 2.90689 -0.00032 0.00191 -0.00077 0.00113 2.90802 D10 -0.00364 -0.00005 0.00056 -0.00079 -0.00023 -0.00387 D11 2.85346 -0.00006 -0.00231 -0.00143 -0.00373 2.84973 D12 -1.41415 0.00007 -0.00255 -0.00090 -0.00345 -1.41760 D13 0.65841 0.00037 -0.00224 -0.00102 -0.00326 0.65515 D14 -0.77712 -0.00019 -0.00263 -0.00213 -0.00476 -0.78189 D15 1.23845 -0.00006 -0.00287 -0.00161 -0.00448 1.23397 D16 -2.97217 0.00023 -0.00255 -0.00172 -0.00429 -2.97646 D17 1.06086 0.00043 -0.00180 -0.00191 -0.00372 1.05715 D18 3.07644 0.00056 -0.00204 -0.00139 -0.00344 3.07300 D19 -1.13419 0.00085 -0.00173 -0.00150 -0.00324 -1.13743 D20 -0.95175 -0.00041 -0.00144 -0.00349 -0.00495 -0.95670 D21 -2.89983 -0.00013 -0.00189 -0.00336 -0.00524 -2.90507 D22 1.29616 -0.00041 -0.00126 -0.00250 -0.00376 1.29239 D23 1.14522 -0.00006 -0.00180 -0.00331 -0.00512 1.14011 D24 -0.80285 0.00022 -0.00224 -0.00317 -0.00541 -0.80826 D25 -2.89006 -0.00006 -0.00162 -0.00231 -0.00393 -2.89399 D26 -3.07010 -0.00013 -0.00170 -0.00264 -0.00435 -3.07446 D27 1.26501 0.00014 -0.00214 -0.00251 -0.00464 1.26036 D28 -0.82219 -0.00013 -0.00151 -0.00165 -0.00317 -0.82536 D29 0.65998 0.00034 0.00109 0.00078 0.00187 0.66185 D30 -2.71252 0.00010 0.00234 0.00107 0.00340 -2.70912 D31 -2.97388 0.00021 0.00006 -0.00028 -0.00022 -2.97409 D32 -0.06320 -0.00003 0.00130 0.00002 0.00132 -0.06188 D33 -1.16173 0.00049 0.00058 -0.00048 0.00010 -1.16162 D34 1.74896 0.00026 0.00182 -0.00018 0.00164 1.75060 D35 -0.58874 -0.00038 -0.00283 -0.00317 -0.00600 -0.59474 D36 -2.78257 0.00003 -0.00361 -0.00301 -0.00662 -2.78918 D37 1.48555 -0.00013 -0.00299 -0.00359 -0.00658 1.47897 D38 3.02607 -0.00024 -0.00195 -0.00175 -0.00369 3.02237 D39 0.83224 0.00016 -0.00273 -0.00159 -0.00431 0.82793 D40 -1.18283 0.00000 -0.00211 -0.00217 -0.00427 -1.18710 D41 1.18958 -0.00082 -0.00206 -0.00109 -0.00314 1.18644 D42 -1.00424 -0.00042 -0.00284 -0.00093 -0.00376 -1.00800 D43 -3.01932 -0.00058 -0.00222 -0.00151 -0.00372 -3.02304 D44 1.05407 0.00022 -0.00217 -0.00403 -0.00617 1.04790 D45 2.99604 -0.00021 -0.00228 -0.00405 -0.00634 2.98970 D46 -1.19879 0.00016 -0.00235 -0.00516 -0.00749 -1.20628 D47 -1.04894 -0.00006 -0.00130 -0.00395 -0.00523 -1.05417 D48 0.89303 -0.00048 -0.00141 -0.00397 -0.00540 0.88764 D49 2.98139 -0.00012 -0.00148 -0.00508 -0.00656 2.97484 D50 -3.11275 -0.00001 -0.00151 -0.00458 -0.00607 -3.11881 D51 -1.17078 -0.00043 -0.00163 -0.00460 -0.00624 -1.17701 D52 0.91758 -0.00007 -0.00169 -0.00571 -0.00739 0.91019 D53 -0.04693 0.00006 0.00312 0.00315 0.00628 -0.04065 D54 2.14447 -0.00006 0.00340 0.00298 0.00639 2.15086 D55 -2.09729 -0.00004 0.00328 0.00363 0.00692 -2.09037 D56 -2.23503 0.00017 0.00290 0.00344 0.00634 -2.22869 D57 -0.04363 0.00004 0.00318 0.00327 0.00645 -0.03718 D58 1.99780 0.00007 0.00306 0.00392 0.00697 2.00477 D59 2.00116 0.00014 0.00377 0.00294 0.00672 2.00787 D60 -2.09064 0.00001 0.00405 0.00278 0.00683 -2.08381 D61 -0.04921 0.00004 0.00393 0.00343 0.00736 -0.04185 D62 -0.05754 -0.00010 0.00209 0.00433 0.00642 -0.05112 D63 1.78939 -0.00050 0.00334 0.00314 0.00647 1.79586 D64 -1.93469 -0.00040 -0.00059 0.00238 0.00178 -1.93291 D65 -1.87050 0.00049 0.00138 0.00359 0.00497 -1.86553 D66 -0.02357 0.00009 0.00263 0.00240 0.00502 -0.01855 D67 2.53553 0.00019 -0.00130 0.00164 0.00033 2.53587 D68 1.83960 0.00033 0.00402 0.00532 0.00936 1.84896 D69 -2.59665 -0.00007 0.00528 0.00413 0.00941 -2.58724 D70 -0.03755 0.00003 0.00135 0.00338 0.00472 -0.03283 D71 -1.82958 -0.00052 -0.00298 -0.00102 -0.00401 -1.83359 D72 1.27497 -0.00018 -0.00340 -0.00064 -0.00405 1.27093 D73 0.10132 -0.00006 -0.00273 -0.00157 -0.00430 0.09702 D74 -3.07731 0.00028 -0.00314 -0.00120 -0.00434 -3.08165 D75 2.71832 -0.00013 -0.00519 -0.00232 -0.00750 2.71082 D76 -0.46031 0.00021 -0.00560 -0.00194 -0.00754 -0.46786 D77 1.88828 0.00059 -0.00101 -0.00208 -0.00308 1.88520 D78 -1.22000 0.00034 -0.00209 -0.00115 -0.00323 -1.22323 D79 -0.06248 -0.00008 -0.00163 -0.00235 -0.00399 -0.06647 D80 3.11243 -0.00033 -0.00272 -0.00143 -0.00414 3.10828 D81 -2.66794 0.00003 0.00186 -0.00207 -0.00022 -2.66816 D82 0.50697 -0.00022 0.00078 -0.00114 -0.00037 0.50660 D83 -0.14421 0.00001 0.00163 0.00008 0.00172 -0.14249 D84 3.03038 -0.00031 0.00199 -0.00028 0.00171 3.03209 D85 0.13021 0.00004 -0.00006 0.00135 0.00129 0.13149 D86 -3.04105 0.00027 0.00088 0.00054 0.00142 -3.03963 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.022990 0.001800 NO RMS Displacement 0.005054 0.001200 NO Predicted change in Energy=-1.048327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307695 -0.849649 -0.675567 2 6 0 -1.450685 0.008163 -1.360310 3 6 0 -1.422198 0.033136 1.350252 4 6 0 -2.298144 -0.832526 0.699936 5 6 0 -1.234147 1.404888 -0.801997 6 1 0 -0.355135 1.861894 -1.231676 7 1 0 -2.081192 1.999507 -1.127422 8 6 0 -1.185344 1.413551 0.756953 9 1 0 -0.264091 1.841922 1.121409 10 1 0 -1.985023 2.046586 1.126450 11 1 0 -1.287912 -0.046837 2.411387 12 1 0 -1.337691 -0.095644 -2.421764 13 6 0 0.414921 -0.980768 0.689200 14 6 0 0.422806 -0.942952 -0.708075 15 6 0 1.379992 0.032678 1.175017 16 6 0 1.377015 0.116121 -1.118111 17 8 0 1.833556 0.726316 0.051442 18 8 0 1.736575 0.309349 2.276822 19 8 0 1.725879 0.478184 -2.197844 20 1 0 0.253056 -1.852347 1.279765 21 1 0 0.296068 -1.785781 -1.347285 22 1 0 -2.804574 -1.643137 -1.199678 23 1 0 -2.790397 -1.610396 1.251097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392545 0.000000 3 C 2.380620 2.710826 0.000000 4 C 1.375643 2.381083 1.392682 0.000000 5 C 2.500285 1.519685 2.559148 2.897225 0.000000 6 H 3.387361 2.157104 3.339061 3.842696 1.079880 7 H 2.893642 2.101719 3.231061 3.377383 1.084877 8 C 2.904111 2.555058 1.521068 2.507277 1.559737 9 H 3.827531 3.305995 2.159928 3.386397 2.198066 10 H 3.426304 3.259549 2.102580 2.927328 2.166679 11 H 3.348694 3.775608 1.072585 2.137041 3.526504 12 H 2.135097 1.072487 3.775159 3.348205 2.210422 13 C 3.048347 2.942611 2.200000 2.717134 3.261050 14 C 2.732289 2.200000 2.931467 3.065658 2.875181 15 C 4.219265 3.800160 2.807664 3.808276 3.553205 16 C 3.834795 2.840107 3.733001 4.208565 2.928995 17 O 4.490231 3.646235 3.573141 4.463349 3.255705 18 O 5.139650 4.845418 3.303434 4.479889 4.416392 19 O 4.511119 3.318576 4.764183 5.129118 3.401312 20 H 3.374340 3.651606 2.523190 2.807999 4.141869 21 H 2.847302 2.503907 3.679348 3.439440 3.580400 22 H 1.072942 2.141403 3.350074 2.126522 3.451789 23 H 2.126916 3.351717 2.140793 1.072927 3.965986 6 7 8 9 10 6 H 0.000000 7 H 1.734669 0.000000 8 C 2.201114 2.167200 0.000000 9 H 2.354930 2.895502 1.079368 0.000000 10 H 2.872526 2.256414 1.084781 1.733067 0.000000 11 H 4.217255 4.164131 2.209164 2.505926 2.553322 12 H 2.492725 2.572503 3.522090 4.178618 4.194998 13 C 3.516173 4.291006 2.880660 2.935207 3.887904 14 C 2.957450 3.886377 3.207111 3.402112 4.254464 15 C 3.485522 4.598851 2.943218 2.445249 3.921927 16 C 2.461902 3.937819 3.429996 3.269108 4.479738 17 O 2.779621 4.282053 3.175499 2.605672 4.180945 18 O 4.369806 5.387101 3.473741 2.772440 4.265167 19 O 2.679319 4.237217 4.252170 4.103316 5.223180 20 H 4.524689 5.106862 3.606718 3.733649 4.498242 21 H 3.707150 4.475277 4.105864 4.423624 5.099978 22 H 4.276215 3.714480 3.974123 4.897666 4.438084 23 H 4.914414 4.380836 3.458992 4.279899 3.746690 11 12 13 14 15 11 H 0.000000 12 H 4.833654 0.000000 13 C 2.595727 3.678748 0.000000 14 C 3.668873 2.598848 1.397809 0.000000 15 C 2.941538 4.509889 1.481368 2.326821 0.000000 16 C 4.425579 3.018938 2.322749 1.483334 2.294647 17 O 3.988818 4.104774 2.309414 2.313772 1.396165 18 O 3.048360 5.629551 2.435511 3.493402 1.190661 19 O 5.532052 3.124880 3.490297 2.436604 3.419694 20 H 2.629642 4.395201 1.065184 2.192560 2.198699 21 H 4.434020 2.584615 2.193044 1.065369 3.292976 22 H 4.229448 2.457636 3.791008 3.338849 5.094911 23 H 2.459360 4.230217 3.314547 3.822108 4.483037 16 17 18 19 20 16 C 0.000000 17 O 1.395930 0.000000 18 O 3.419384 2.266183 0.000000 19 O 1.191058 2.265492 4.477863 0.000000 20 H 3.299691 3.264393 2.804974 4.437831 0.000000 21 H 2.199591 3.260512 4.427051 2.809510 2.628245 22 H 4.537326 5.356478 6.043202 5.101112 3.942144 23 H 5.095226 5.317926 5.023048 6.054263 3.053189 21 22 23 21 H 0.000000 22 H 3.107429 0.000000 23 H 4.038392 2.451035 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 -2.349476 -0.567690 0.689483 2 6 0 -1.418903 -1.320112 -0.022610 3 6 0 -1.285331 1.383780 -0.162991 4 6 0 -2.286003 0.804369 0.613217 5 6 0 -1.009493 -0.837191 -1.404136 6 1 0 -0.097317 -1.316296 -1.727453 7 1 0 -1.787703 -1.163799 -2.085806 8 6 0 -0.901234 0.717163 -1.475143 9 1 0 0.079213 1.030897 -1.799690 10 1 0 -1.601498 1.080941 -2.219486 11 1 0 -1.122107 2.442716 -0.113493 12 1 0 -1.359802 -2.378368 0.141186 13 6 0 0.385232 0.714254 1.102297 14 6 0 0.345056 -0.682754 1.127270 15 6 0 1.486443 1.119452 0.198086 16 6 0 1.407387 -1.173764 0.215872 17 8 0 1.980029 -0.050252 -0.382812 18 8 0 1.915954 2.194649 -0.079664 19 8 0 1.757589 -2.280324 -0.051527 20 1 0 0.138648 1.351141 1.919725 21 1 0 0.090499 -1.276087 1.974718 22 1 0 -2.960561 -1.036694 1.436353 23 1 0 -2.850009 1.407928 1.297897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2090209 0.8940917 0.6812939 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4229595854 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605268167 A.U. after 12 cycles Convg = 0.2314D-08 -V/T = 2.0021 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 0.000067337 -0.000025529 -0.000544542 2 6 0.014737626 -0.007150158 0.006177822 3 6 0.014742297 -0.007654432 -0.006264059 4 6 0.000189339 0.000110216 0.000324636 5 6 0.000127283 0.000285689 0.000324926 6 1 -0.000199090 -0.000118230 0.000228658 7 1 0.000043451 -0.000149638 0.000098411 8 6 0.000125533 0.000395377 -0.000029649 9 1 -0.000266837 0.000010107 -0.000225601 10 1 -0.000030966 -0.000223134 -0.000165477 11 1 -0.000187464 -0.000096410 0.001047197 12 1 -0.000068233 0.000114129 -0.001046553 13 6 -0.013578564 0.007099529 0.005233690 14 6 -0.013398125 0.006747544 -0.004974586 15 6 -0.001688132 0.000610445 -0.002575961 16 6 -0.001397463 0.000161755 0.001786596 17 8 0.000288301 -0.000087630 -0.000049792 18 8 0.000855941 0.000225223 0.001500217 19 8 0.000622348 0.000297511 -0.000952285 20 1 -0.000416001 -0.000251866 -0.000137033 21 1 -0.000576924 -0.000379309 0.000222693 22 1 0.000003822 0.000027674 -0.000027256 23 1 0.000004521 0.000051138 0.000047949 ------------------------------------------------------------------- Cartesian Forces: Max 0.014742297 RMS 0.004095530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016773606 RMS 0.001907638 Search for a local minimum. Step number 23 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 18 19 20 21 22 23 DE= -1.35D-05 DEPred=-1.05D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 4.44D-02 DXNew= 2.0237D+00 1.3306D-01 Trust test= 1.29D+00 RLast= 4.44D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 0 0 -1 -1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00164 0.00402 0.01017 0.01310 0.01392 Eigenvalues --- 0.01679 0.01752 0.02104 0.02256 0.02706 Eigenvalues --- 0.03392 0.03439 0.03622 0.04217 0.04307 Eigenvalues --- 0.04358 0.04690 0.04910 0.04984 0.05494 Eigenvalues --- 0.05603 0.06205 0.06777 0.07747 0.08485 Eigenvalues --- 0.08727 0.09411 0.10216 0.10936 0.11407 Eigenvalues --- 0.12132 0.13012 0.13509 0.15018 0.15262 Eigenvalues --- 0.16826 0.18737 0.19381 0.20589 0.25465 Eigenvalues --- 0.28951 0.29285 0.29736 0.30039 0.30528 Eigenvalues --- 0.31073 0.33076 0.34166 0.37858 0.38664 Eigenvalues --- 0.39238 0.39779 0.40807 0.40829 0.45028 Eigenvalues --- 0.46602 0.59957 0.71797 0.76052 0.86425 Eigenvalues --- 1.792411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.85283441D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38268 -0.19412 -0.23659 0.02556 0.02247 Iteration 1 RMS(Cart)= 0.00536969 RMS(Int)= 0.00001104 Iteration 2 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63153 -0.00052 0.00042 0.00097 0.00139 2.63292 R2 2.59959 -0.00036 0.00015 -0.00054 -0.00039 2.59920 R3 2.02757 -0.00001 -0.00001 0.00000 -0.00001 2.02756 R4 2.87179 -0.00012 0.00057 0.00021 0.00078 2.87256 R5 2.02671 0.00102 0.00044 0.00043 0.00087 2.02757 R6 4.15740 -0.01665 0.00000 0.00000 0.00000 4.15740 R7 2.63179 -0.00054 0.00043 0.00054 0.00097 2.63276 R8 2.87440 -0.00013 0.00062 0.00000 0.00062 2.87502 R9 2.02689 0.00102 0.00031 0.00038 0.00069 2.02759 R10 4.15740 -0.01677 0.00000 0.00000 0.00000 4.15740 R11 2.02754 -0.00001 0.00000 0.00000 0.00000 2.02754 R12 2.04068 -0.00030 -0.00018 -0.00004 -0.00022 2.04046 R13 2.05012 -0.00015 -0.00010 -0.00005 -0.00016 2.04996 R14 2.94748 -0.00107 -0.00083 0.00097 0.00014 2.94762 R15 2.03971 -0.00030 -0.00009 -0.00001 -0.00011 2.03960 R16 2.04994 -0.00016 -0.00005 -0.00004 -0.00009 2.04985 R17 2.64148 0.00064 0.00045 0.00043 0.00088 2.64236 R18 2.79938 -0.00012 0.00007 0.00010 0.00017 2.79955 R19 2.01291 0.00019 -0.00003 -0.00004 -0.00007 2.01284 R20 2.80310 -0.00019 -0.00011 0.00022 0.00012 2.80321 R21 2.01326 0.00024 -0.00013 0.00012 -0.00001 2.01324 R22 2.63837 -0.00035 -0.00070 0.00041 -0.00029 2.63808 R23 2.25002 0.00170 -0.00012 -0.00001 -0.00013 2.24989 R24 2.63793 -0.00039 -0.00017 -0.00091 -0.00107 2.63685 R25 2.25077 0.00114 0.00000 0.00054 0.00054 2.25131 A1 2.07114 -0.00039 0.00011 0.00013 0.00024 2.07138 A2 2.09482 0.00016 -0.00047 0.00010 -0.00037 2.09445 A3 2.09538 0.00017 0.00044 -0.00019 0.00025 2.09563 A4 2.06372 0.00051 -0.00017 -0.00031 -0.00048 2.06324 A5 2.08504 -0.00025 -0.00049 0.00005 -0.00043 2.08461 A6 1.68303 -0.00047 -0.00007 -0.00002 -0.00009 1.68293 A7 2.02367 -0.00025 0.00043 -0.00001 0.00042 2.02409 A8 1.73867 -0.00015 0.00026 0.00066 0.00091 1.73958 A9 1.73337 0.00062 0.00028 -0.00009 0.00019 1.73355 A10 2.07134 0.00051 -0.00112 -0.00074 -0.00187 2.06947 A11 2.08790 -0.00024 -0.00006 -0.00032 -0.00039 2.08752 A12 1.66940 -0.00054 0.00124 0.00048 0.00171 1.67112 A13 2.01979 -0.00027 0.00055 0.00025 0.00080 2.02059 A14 1.74266 -0.00007 0.00050 0.00040 0.00090 1.74355 A15 1.72983 0.00064 -0.00044 0.00081 0.00037 1.73020 A16 2.07032 -0.00033 -0.00020 0.00011 -0.00010 2.07022 A17 2.09605 0.00017 0.00043 -0.00019 0.00024 2.09630 A18 2.09363 0.00011 -0.00007 0.00020 0.00013 2.09376 A19 1.93774 0.00021 0.00015 0.00002 0.00017 1.93791 A20 1.85698 -0.00002 0.00021 -0.00004 0.00017 1.85715 A21 1.95710 -0.00024 0.00015 0.00012 0.00026 1.95736 A22 1.85900 0.00001 -0.00027 0.00024 -0.00003 1.85897 A23 1.94967 -0.00027 -0.00027 0.00001 -0.00025 1.94942 A24 1.89779 0.00034 0.00004 -0.00036 -0.00032 1.89747 A25 1.96053 -0.00028 0.00020 -0.00017 0.00002 1.96055 A26 1.94054 0.00024 -0.00030 0.00023 -0.00006 1.94047 A27 1.85662 0.00002 -0.00039 -0.00003 -0.00042 1.85620 A28 1.94593 -0.00029 0.00039 -0.00007 0.00032 1.94625 A29 1.89718 0.00033 0.00002 -0.00028 -0.00026 1.89692 A30 1.85728 0.00001 0.00003 0.00035 0.00038 1.85766 A31 1.86775 0.00091 0.00013 0.00114 0.00126 1.86900 A32 1.70135 -0.00078 0.00092 -0.00069 0.00024 1.70159 A33 1.65451 -0.00020 0.00134 -0.00041 0.00094 1.65544 A34 1.88141 -0.00032 -0.00010 -0.00054 -0.00064 1.88077 A35 2.18610 -0.00021 -0.00012 0.00018 0.00005 2.18615 A36 2.06798 0.00057 -0.00119 0.00032 -0.00088 2.06711 A37 1.87890 0.00080 0.00000 -0.00094 -0.00095 1.87794 A38 1.72864 -0.00069 -0.00007 -0.00267 -0.00274 1.72590 A39 1.63367 -0.00023 0.00281 0.00273 0.00554 1.63921 A40 1.87472 -0.00023 -0.00021 0.00013 -0.00007 1.87465 A41 2.18669 -0.00018 -0.00034 0.00035 0.00000 2.18669 A42 2.06634 0.00048 -0.00122 -0.00026 -0.00148 2.06486 A43 1.86252 0.00039 0.00021 0.00021 0.00042 1.86294 A44 2.28836 -0.00006 0.00009 0.00012 0.00021 2.28857 A45 2.13172 -0.00031 -0.00030 -0.00033 -0.00063 2.13109 A46 1.86595 0.00037 0.00008 0.00008 0.00016 1.86611 A47 2.28637 0.00001 0.00065 -0.00063 0.00002 2.28639 A48 2.13040 -0.00037 -0.00074 0.00054 -0.00019 2.13020 A49 1.92926 -0.00021 0.00017 -0.00011 0.00006 1.92932 D1 -0.66808 -0.00027 -0.00046 -0.00054 -0.00101 -0.66908 D2 2.98110 -0.00021 -0.00010 0.00003 -0.00007 2.98102 D3 1.15685 -0.00058 -0.00026 0.00014 -0.00012 1.15673 D4 2.69635 0.00000 -0.00089 -0.00072 -0.00161 2.69474 D5 0.06234 0.00006 -0.00053 -0.00015 -0.00068 0.06166 D6 -1.76191 -0.00032 -0.00068 -0.00004 -0.00072 -1.76263 D7 -0.01066 0.00001 0.00078 0.00086 0.00164 -0.00902 D8 -2.92255 0.00026 0.00002 0.00028 0.00030 -2.92226 D9 2.90802 -0.00026 0.00109 0.00108 0.00217 2.91019 D10 -0.00387 0.00000 0.00032 0.00050 0.00082 -0.00305 D11 2.84973 -0.00008 -0.00231 -0.00166 -0.00397 2.84576 D12 -1.41760 0.00003 -0.00244 -0.00139 -0.00383 -1.42143 D13 0.65515 0.00030 -0.00218 -0.00179 -0.00397 0.65118 D14 -0.78189 -0.00015 -0.00291 -0.00219 -0.00510 -0.78699 D15 1.23397 -0.00004 -0.00305 -0.00192 -0.00496 1.22901 D16 -2.97646 0.00024 -0.00279 -0.00231 -0.00510 -2.98156 D17 1.05715 0.00041 -0.00232 -0.00194 -0.00425 1.05289 D18 3.07300 0.00052 -0.00245 -0.00166 -0.00411 3.06889 D19 -1.13743 0.00080 -0.00220 -0.00206 -0.00425 -1.14168 D20 -0.95670 -0.00041 -0.00319 -0.00267 -0.00585 -0.96255 D21 -2.90507 -0.00012 -0.00293 -0.00145 -0.00438 -2.90945 D22 1.29239 -0.00045 -0.00228 -0.00135 -0.00362 1.28877 D23 1.14011 -0.00004 -0.00332 -0.00284 -0.00617 1.13394 D24 -0.80826 0.00025 -0.00307 -0.00163 -0.00470 -0.81296 D25 -2.89399 -0.00007 -0.00242 -0.00152 -0.00394 -2.89793 D26 -3.07446 -0.00017 -0.00273 -0.00269 -0.00542 -3.07988 D27 1.26036 0.00012 -0.00247 -0.00148 -0.00395 1.25642 D28 -0.82536 -0.00020 -0.00182 -0.00137 -0.00319 -0.82855 D29 0.66185 0.00027 0.00135 0.00108 0.00243 0.66428 D30 -2.70912 0.00003 0.00219 0.00161 0.00379 -2.70533 D31 -2.97409 0.00019 0.00009 -0.00064 -0.00055 -2.97465 D32 -0.06188 -0.00005 0.00092 -0.00012 0.00081 -0.06107 D33 -1.16162 0.00055 0.00031 0.00052 0.00083 -1.16079 D34 1.75060 0.00031 0.00115 0.00105 0.00220 1.75279 D35 -0.59474 -0.00032 -0.00397 -0.00315 -0.00711 -0.60185 D36 -2.78918 0.00008 -0.00441 -0.00310 -0.00751 -2.79669 D37 1.47897 -0.00006 -0.00408 -0.00361 -0.00769 1.47128 D38 3.02237 -0.00024 -0.00261 -0.00134 -0.00395 3.01843 D39 0.82793 0.00017 -0.00305 -0.00129 -0.00434 0.82359 D40 -1.18710 0.00002 -0.00272 -0.00180 -0.00452 -1.19162 D41 1.18644 -0.00085 -0.00254 -0.00257 -0.00512 1.18132 D42 -1.00800 -0.00044 -0.00299 -0.00252 -0.00551 -1.01351 D43 -3.02304 -0.00059 -0.00265 -0.00303 -0.00569 -3.02873 D44 1.04790 0.00027 -0.00352 -0.00306 -0.00657 1.04132 D45 2.98970 -0.00014 -0.00324 -0.00360 -0.00685 2.98285 D46 -1.20628 0.00027 -0.00405 -0.00347 -0.00752 -1.21380 D47 -1.05417 -0.00010 -0.00278 -0.00250 -0.00527 -1.05944 D48 0.88764 -0.00051 -0.00250 -0.00304 -0.00555 0.88209 D49 2.97484 -0.00010 -0.00331 -0.00291 -0.00622 2.96862 D50 -3.11881 0.00002 -0.00337 -0.00310 -0.00647 -3.12528 D51 -1.17701 -0.00039 -0.00310 -0.00364 -0.00674 -1.18375 D52 0.91019 0.00002 -0.00390 -0.00352 -0.00741 0.90278 D53 -0.04065 0.00004 0.00404 0.00323 0.00727 -0.03338 D54 2.15086 -0.00008 0.00411 0.00334 0.00745 2.15831 D55 -2.09037 -0.00004 0.00438 0.00355 0.00794 -2.08244 D56 -2.22869 0.00016 0.00393 0.00310 0.00703 -2.22166 D57 -0.03718 0.00004 0.00401 0.00321 0.00722 -0.02997 D58 2.00477 0.00008 0.00428 0.00342 0.00770 2.01247 D59 2.00787 0.00009 0.00440 0.00302 0.00742 2.01529 D60 -2.08381 -0.00002 0.00447 0.00313 0.00760 -2.07621 D61 -0.04185 0.00002 0.00475 0.00334 0.00809 -0.03376 D62 -0.05112 -0.00009 0.00387 0.00328 0.00715 -0.04397 D63 1.79586 -0.00063 0.00370 -0.00007 0.00363 1.79949 D64 -1.93291 -0.00035 0.00028 0.00021 0.00049 -1.93243 D65 -1.86553 0.00055 0.00283 0.00380 0.00662 -1.85891 D66 -0.01855 0.00000 0.00266 0.00044 0.00310 -0.01544 D67 2.53587 0.00028 -0.00077 0.00072 -0.00004 2.53582 D68 1.84896 0.00030 0.00571 0.00381 0.00951 1.85848 D69 -2.58724 -0.00024 0.00554 0.00045 0.00599 -2.58124 D70 -0.03283 0.00003 0.00212 0.00073 0.00285 -0.02998 D71 -1.83359 -0.00058 -0.00302 -0.00033 -0.00334 -1.83693 D72 1.27093 -0.00026 -0.00290 -0.00047 -0.00336 1.26756 D73 0.09702 0.00002 -0.00255 0.00050 -0.00205 0.09497 D74 -3.08165 0.00034 -0.00244 0.00036 -0.00208 -3.08373 D75 2.71082 -0.00003 -0.00483 0.00047 -0.00437 2.70645 D76 -0.46786 0.00029 -0.00472 0.00033 -0.00439 -0.47224 D77 1.88520 0.00052 -0.00191 -0.00333 -0.00524 1.87996 D78 -1.22323 0.00028 -0.00179 -0.00305 -0.00485 -1.22808 D79 -0.06647 -0.00001 -0.00182 -0.00127 -0.00308 -0.06956 D80 3.10828 -0.00025 -0.00170 -0.00100 -0.00270 3.10559 D81 -2.66816 -0.00003 0.00102 -0.00175 -0.00073 -2.66889 D82 0.50660 -0.00027 0.00114 -0.00148 -0.00035 0.50626 D83 -0.14249 -0.00002 0.00139 -0.00137 0.00003 -0.14247 D84 3.03209 -0.00031 0.00128 -0.00126 0.00003 3.03212 D85 0.13149 0.00001 0.00021 0.00162 0.00183 0.13332 D86 -3.03963 0.00023 0.00014 0.00135 0.00149 -3.03815 Item Value Threshold Converged? Maximum Force 0.001697 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.022932 0.001800 NO RMS Displacement 0.005370 0.001200 NO Predicted change in Energy=-8.558223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308171 -0.847487 -0.676453 2 6 0 -1.448471 0.010212 -1.359461 3 6 0 -1.422738 0.030476 1.351718 4 6 0 -2.299308 -0.833485 0.698884 5 6 0 -1.230328 1.405947 -0.798187 6 1 0 -0.348013 1.860931 -1.222928 7 1 0 -2.073943 2.003599 -1.126674 8 6 0 -1.188905 1.412899 0.761060 9 1 0 -0.271440 1.844813 1.130684 10 1 0 -1.993463 2.041565 1.127276 11 1 0 -1.289579 -0.051920 2.413182 12 1 0 -1.335537 -0.092088 -2.421531 13 6 0 0.416108 -0.979629 0.689650 14 6 0 0.422472 -0.946585 -0.708220 15 6 0 1.379369 0.038207 1.170120 16 6 0 1.376895 0.110595 -1.122840 17 8 0 1.831868 0.727050 0.043360 18 8 0 1.735607 0.321484 2.270282 19 8 0 1.726735 0.467313 -2.204347 20 1 0 0.259535 -1.849968 1.283399 21 1 0 0.297247 -1.791923 -1.344395 22 1 0 -2.806949 -1.638267 -1.202839 23 1 0 -2.793350 -1.611483 1.248258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393280 0.000000 3 C 2.380817 2.711377 0.000000 4 C 1.375436 2.381707 1.393197 0.000000 5 C 2.500905 1.520096 2.559499 2.898102 0.000000 6 H 3.387680 2.157501 3.336825 3.841976 1.079766 7 H 2.895902 2.102141 3.234147 3.381197 1.084794 8 C 2.903195 2.555683 1.521397 2.506611 1.559813 9 H 3.829163 3.309378 2.160130 3.387031 2.198321 10 H 3.420395 3.256881 2.102518 2.922837 2.166517 11 H 3.349074 3.776499 1.072952 2.137572 3.527291 12 H 2.135871 1.072946 3.776247 3.348957 2.211430 13 C 3.050474 2.941988 2.200000 2.719361 3.258125 14 C 2.732625 2.200000 2.933052 3.066075 2.876499 15 C 4.218084 3.794239 2.807996 3.809800 3.543370 16 C 3.833653 2.837034 3.737352 4.210040 2.929325 17 O 4.487451 3.639010 3.576238 4.464482 3.247484 18 O 5.138276 4.838418 3.302058 4.481494 4.403219 19 O 4.510391 3.317335 4.770284 5.131262 3.406250 20 H 3.382173 3.655443 2.524040 2.814706 4.141699 21 H 2.850668 2.509074 3.680831 3.440304 3.585833 22 H 1.072938 2.141839 3.350598 2.126481 3.452059 23 H 2.126875 3.352430 2.141334 1.072926 3.966844 6 7 8 9 10 6 H 0.000000 7 H 1.734489 0.000000 8 C 2.200917 2.166969 0.000000 9 H 2.354912 2.893077 1.079312 0.000000 10 H 2.874646 2.255706 1.084734 1.733230 0.000000 11 H 4.215073 4.167849 2.210280 2.505795 2.555717 12 H 2.495222 2.571732 3.523545 4.183553 4.192777 13 C 3.508648 4.289409 2.881901 2.940187 3.889108 14 C 2.956470 3.887257 3.212862 3.413939 4.258501 15 C 3.468840 4.589487 2.941623 2.447560 3.923172 16 C 2.459472 3.935957 3.439245 3.286774 4.488984 17 O 2.764246 4.272460 3.179710 2.618315 4.187599 18 O 4.349010 5.374151 3.467234 2.765403 4.262758 19 O 2.685132 4.238715 4.264825 4.124638 5.236207 20 H 4.519021 5.109163 3.607924 3.735861 4.499378 21 H 3.711395 4.480617 4.112478 4.435681 5.104130 22 H 4.276815 3.715681 3.972981 4.899590 4.430842 23 H 4.913663 4.384821 3.458105 4.280168 3.741553 11 12 13 14 15 11 H 0.000000 12 H 4.835099 0.000000 13 C 2.596262 3.679053 0.000000 14 C 3.670790 2.599267 1.398276 0.000000 15 C 2.945609 4.504182 1.481457 2.326721 0.000000 16 C 4.431698 3.014128 2.323106 1.483396 2.294104 17 O 3.995784 4.096234 2.309723 2.313509 1.396012 18 O 3.051492 5.622818 2.435646 3.493394 1.190591 19 O 5.539796 3.120514 3.490932 2.436926 3.419332 20 H 2.628525 4.400102 1.065149 2.192988 2.198196 21 H 4.434525 2.591456 2.193465 1.065362 3.292894 22 H 4.230191 2.457831 3.795183 3.339495 5.095759 23 H 2.459799 4.230972 3.318418 3.822487 4.487668 16 17 18 19 20 16 C 0.000000 17 O 1.395363 0.000000 18 O 3.418541 2.265598 0.000000 19 O 1.191342 2.265106 4.477014 0.000000 20 H 3.298831 3.263579 2.804983 4.436986 0.000000 21 H 2.198705 3.259777 4.427331 2.808399 2.628705 22 H 4.535358 5.354098 6.044668 5.098115 3.953419 23 H 5.096921 5.321011 5.029150 6.055827 3.062387 21 22 23 21 H 0.000000 22 H 3.111219 0.000000 23 H 4.038093 2.451280 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 -2.345668 -0.586788 0.683996 2 6 0 -1.407477 -1.327013 -0.032309 3 6 0 -1.295173 1.379392 -0.151997 4 6 0 -2.292392 0.786081 0.619063 5 6 0 -0.999846 -0.830059 -1.409830 6 1 0 -0.081361 -1.296195 -1.733861 7 1 0 -1.772248 -1.160960 -2.095890 8 6 0 -0.909442 0.725943 -1.470657 9 1 0 0.065718 1.053256 -1.797529 10 1 0 -1.617655 1.086603 -2.208903 11 1 0 -1.140391 2.439527 -0.093837 12 1 0 -1.341226 -2.386504 0.123585 13 6 0 0.382065 0.712096 1.105614 14 6 0 0.349049 -0.685632 1.126677 15 6 0 1.479067 1.124598 0.199445 16 6 0 1.414369 -1.168544 0.214343 17 8 0 1.978605 -0.041212 -0.383819 18 8 0 1.901833 2.202382 -0.078329 19 8 0 1.772134 -2.272688 -0.054292 20 1 0 0.136834 1.345352 1.926217 21 1 0 0.099796 -1.282674 1.973086 22 1 0 -2.955176 -1.066695 1.425200 23 1 0 -2.862177 1.379986 1.307389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2088010 0.8941547 0.6814281 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3904816146 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605279574 A.U. after 12 cycles Convg = 0.3053D-08 -V/T = 2.0021 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 0.000228183 0.000093316 -0.000614269 2 6 0.014784124 -0.007513778 0.006240093 3 6 0.014858277 -0.007767446 -0.006339980 4 6 0.000338243 0.000153078 0.000277784 5 6 0.000195767 0.000094881 0.000274901 6 1 -0.000164608 -0.000071391 0.000195973 7 1 0.000009838 -0.000162375 0.000055059 8 6 0.000123442 0.000157957 0.000012015 9 1 -0.000183471 0.000017244 -0.000190412 10 1 -0.000019591 -0.000194143 -0.000116707 11 1 -0.000194878 -0.000004336 0.000753341 12 1 -0.000071652 0.000202866 -0.000694968 13 6 -0.013731470 0.007354561 0.005280488 14 6 -0.013479144 0.007119503 -0.005021038 15 6 -0.001654850 0.000597889 -0.002560105 16 6 -0.001327640 0.000322323 0.001148798 17 8 0.000334095 -0.000001957 0.000050790 18 8 0.000854392 0.000212780 0.001712881 19 8 0.000444272 0.000087797 -0.000578836 20 1 -0.000571390 -0.000318024 -0.000125287 21 1 -0.000822232 -0.000411447 0.000223629 22 1 0.000024606 0.000003149 -0.000010662 23 1 0.000025687 0.000027553 0.000026512 ------------------------------------------------------------------- Cartesian Forces: Max 0.014858277 RMS 0.004142549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017193720 RMS 0.001954684 Search for a local minimum. Step number 24 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 18 19 20 21 22 23 24 DE= -1.14D-05 DEPred=-8.56D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 4.56D-02 DXNew= 2.0237D+00 1.3680D-01 Trust test= 1.33D+00 RLast= 4.56D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 0 0 -1 -1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00142 0.00377 0.01025 0.01313 0.01390 Eigenvalues --- 0.01680 0.01753 0.02130 0.02351 0.02708 Eigenvalues --- 0.03435 0.03546 0.03617 0.04079 0.04252 Eigenvalues --- 0.04314 0.04670 0.04869 0.04988 0.05488 Eigenvalues --- 0.05611 0.06126 0.06953 0.07801 0.08494 Eigenvalues --- 0.08671 0.09403 0.10240 0.10955 0.11611 Eigenvalues --- 0.12118 0.13198 0.13464 0.14874 0.15843 Eigenvalues --- 0.16718 0.18945 0.20076 0.20528 0.25533 Eigenvalues --- 0.28953 0.29221 0.29540 0.29970 0.30601 Eigenvalues --- 0.31069 0.33541 0.34160 0.38138 0.38671 Eigenvalues --- 0.39040 0.39716 0.40807 0.40830 0.44472 Eigenvalues --- 0.47234 0.55830 0.71837 0.78180 0.82844 Eigenvalues --- 1.471031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.98008165D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73909 -0.36156 -0.48700 0.03310 0.07636 Iteration 1 RMS(Cart)= 0.00683409 RMS(Int)= 0.00001697 Iteration 2 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63292 -0.00081 0.00107 -0.00039 0.00068 2.63360 R2 2.59920 -0.00051 -0.00058 0.00001 -0.00057 2.59863 R3 2.02756 -0.00001 -0.00001 -0.00001 -0.00001 2.02755 R4 2.87256 -0.00029 0.00083 0.00001 0.00084 2.87341 R5 2.02757 0.00066 0.00103 0.00021 0.00124 2.02881 R6 4.15740 -0.01712 0.00000 0.00000 0.00000 4.15740 R7 2.63276 -0.00069 0.00096 -0.00018 0.00078 2.63354 R8 2.87502 -0.00034 0.00068 -0.00014 0.00055 2.87557 R9 2.02759 0.00072 0.00087 0.00021 0.00107 2.02866 R10 4.15740 -0.01719 0.00000 0.00000 0.00000 4.15740 R11 2.02754 -0.00002 0.00000 0.00000 0.00001 2.02754 R12 2.04046 -0.00024 -0.00042 0.00008 -0.00035 2.04012 R13 2.04996 -0.00011 -0.00028 0.00009 -0.00019 2.04978 R14 2.94762 -0.00105 0.00044 -0.00107 -0.00063 2.94699 R15 2.03960 -0.00021 -0.00035 0.00020 -0.00015 2.03945 R16 2.04985 -0.00014 -0.00016 0.00003 -0.00013 2.04972 R17 2.64236 0.00061 0.00068 -0.00052 0.00016 2.64252 R18 2.79955 -0.00007 0.00012 0.00026 0.00038 2.79993 R19 2.01284 0.00027 0.00006 0.00014 0.00020 2.01304 R20 2.80321 -0.00021 0.00000 -0.00041 -0.00041 2.80280 R21 2.01324 0.00029 -0.00003 -0.00005 -0.00008 2.01316 R22 2.63808 -0.00023 -0.00008 -0.00034 -0.00042 2.63766 R23 2.24989 0.00189 0.00029 -0.00011 0.00018 2.25008 R24 2.63685 -0.00015 -0.00073 0.00148 0.00075 2.63760 R25 2.25131 0.00068 0.00012 -0.00042 -0.00030 2.25101 A1 2.07138 -0.00040 0.00011 -0.00031 -0.00020 2.07118 A2 2.09445 0.00018 -0.00085 0.00043 -0.00042 2.09403 A3 2.09563 0.00016 0.00068 0.00002 0.00070 2.09633 A4 2.06324 0.00060 -0.00059 0.00013 -0.00046 2.06277 A5 2.08461 -0.00027 -0.00066 0.00024 -0.00043 2.08418 A6 1.68293 -0.00047 0.00006 -0.00102 -0.00096 1.68197 A7 2.02409 -0.00030 0.00050 -0.00039 0.00011 2.02420 A8 1.73958 -0.00020 0.00093 0.00094 0.00187 1.74145 A9 1.73355 0.00062 0.00053 0.00016 0.00069 1.73424 A10 2.06947 0.00057 -0.00160 -0.00027 -0.00188 2.06760 A11 2.08752 -0.00024 -0.00061 -0.00017 -0.00079 2.08673 A12 1.67112 -0.00055 0.00176 0.00041 0.00217 1.67328 A13 2.02059 -0.00031 0.00082 -0.00016 0.00066 2.02125 A14 1.74355 -0.00010 0.00100 0.00014 0.00113 1.74468 A15 1.73020 0.00063 0.00009 0.00071 0.00080 1.73100 A16 2.07022 -0.00032 -0.00003 0.00012 0.00008 2.07030 A17 2.09630 0.00014 0.00066 -0.00004 0.00063 2.09693 A18 2.09376 0.00012 -0.00038 0.00006 -0.00032 2.09343 A19 1.93791 0.00023 0.00019 0.00035 0.00054 1.93845 A20 1.85715 -0.00004 0.00002 -0.00046 -0.00044 1.85671 A21 1.95736 -0.00027 0.00000 0.00040 0.00039 1.95775 A22 1.85897 0.00000 0.00028 -0.00022 0.00005 1.85902 A23 1.94942 -0.00025 -0.00029 -0.00002 -0.00031 1.94911 A24 1.89747 0.00036 -0.00018 -0.00011 -0.00029 1.89719 A25 1.96055 -0.00033 -0.00009 -0.00020 -0.00030 1.96025 A26 1.94047 0.00025 0.00005 0.00004 0.00009 1.94056 A27 1.85620 0.00003 -0.00040 -0.00027 -0.00067 1.85553 A28 1.94625 -0.00024 0.00013 0.00038 0.00051 1.94676 A29 1.89692 0.00034 -0.00028 0.00002 -0.00025 1.89667 A30 1.85766 -0.00001 0.00059 0.00001 0.00060 1.85826 A31 1.86900 0.00086 0.00019 0.00015 0.00032 1.86933 A32 1.70159 -0.00076 0.00012 -0.00026 -0.00012 1.70147 A33 1.65544 -0.00022 0.00156 -0.00002 0.00155 1.65699 A34 1.88077 -0.00025 -0.00056 0.00013 -0.00043 1.88034 A35 2.18615 -0.00025 0.00033 -0.00015 0.00018 2.18633 A36 2.06711 0.00056 -0.00096 0.00008 -0.00088 2.06622 A37 1.87794 0.00084 -0.00003 -0.00005 -0.00010 1.87784 A38 1.72590 -0.00069 -0.00265 -0.00239 -0.00503 1.72087 A39 1.63921 -0.00032 0.00398 0.00058 0.00456 1.64377 A40 1.87465 -0.00019 0.00004 0.00019 0.00022 1.87487 A41 2.18669 -0.00022 -0.00005 0.00002 -0.00002 2.18666 A42 2.06486 0.00051 -0.00115 0.00075 -0.00039 2.06448 A43 1.86294 0.00032 0.00039 0.00023 0.00062 1.86356 A44 2.28857 -0.00014 0.00074 -0.00100 -0.00026 2.28831 A45 2.13109 -0.00017 -0.00113 0.00077 -0.00036 2.13073 A46 1.86611 0.00033 0.00012 -0.00006 0.00005 1.86616 A47 2.28639 -0.00007 0.00031 0.00014 0.00045 2.28685 A48 2.13020 -0.00025 -0.00045 -0.00006 -0.00050 2.12970 A49 1.92932 -0.00021 -0.00005 -0.00046 -0.00051 1.92881 D1 -0.66908 -0.00023 -0.00174 0.00012 -0.00162 -0.67070 D2 2.98102 -0.00021 -0.00029 0.00029 0.00000 2.98102 D3 1.15673 -0.00058 -0.00077 0.00066 -0.00012 1.15661 D4 2.69474 0.00004 -0.00154 -0.00056 -0.00210 2.69264 D5 0.06166 0.00007 -0.00009 -0.00040 -0.00049 0.06117 D6 -1.76263 -0.00031 -0.00057 -0.00003 -0.00061 -1.76324 D7 -0.00902 0.00001 0.00166 0.00042 0.00208 -0.00694 D8 -2.92226 0.00026 0.00048 -0.00027 0.00021 -2.92204 D9 2.91019 -0.00026 0.00126 0.00117 0.00242 2.91261 D10 -0.00305 -0.00001 0.00008 0.00048 0.00055 -0.00250 D11 2.84576 -0.00009 -0.00245 -0.00068 -0.00314 2.84262 D12 -1.42143 0.00000 -0.00201 -0.00103 -0.00304 -1.42447 D13 0.65118 0.00027 -0.00222 -0.00123 -0.00345 0.64774 D14 -0.78699 -0.00012 -0.00417 -0.00067 -0.00484 -0.79183 D15 1.22901 -0.00003 -0.00373 -0.00102 -0.00475 1.22426 D16 -2.98156 0.00024 -0.00394 -0.00121 -0.00515 -2.98671 D17 1.05289 0.00040 -0.00289 -0.00008 -0.00297 1.04992 D18 3.06889 0.00049 -0.00245 -0.00043 -0.00288 3.06601 D19 -1.14168 0.00076 -0.00266 -0.00063 -0.00328 -1.14497 D20 -0.96255 -0.00042 -0.00461 -0.00423 -0.00885 -0.97140 D21 -2.90945 -0.00018 -0.00357 -0.00346 -0.00704 -2.91649 D22 1.28877 -0.00052 -0.00284 -0.00396 -0.00678 1.28199 D23 1.13394 0.00003 -0.00499 -0.00415 -0.00915 1.12478 D24 -0.81296 0.00027 -0.00396 -0.00338 -0.00734 -0.82030 D25 -2.89793 -0.00007 -0.00322 -0.00387 -0.00709 -2.90501 D26 -3.07988 -0.00016 -0.00406 -0.00426 -0.00831 -3.08819 D27 1.25642 0.00008 -0.00302 -0.00348 -0.00651 1.24991 D28 -0.82855 -0.00026 -0.00228 -0.00398 -0.00625 -0.83480 D29 0.66428 0.00024 0.00205 0.00039 0.00244 0.66672 D30 -2.70533 -0.00001 0.00338 0.00107 0.00443 -2.70089 D31 -2.97465 0.00019 -0.00078 -0.00099 -0.00176 -2.97641 D32 -0.06107 -0.00006 0.00055 -0.00031 0.00024 -0.06083 D33 -1.16079 0.00054 0.00025 0.00005 0.00031 -1.16047 D34 1.75279 0.00029 0.00157 0.00073 0.00231 1.75510 D35 -0.60185 -0.00027 -0.00562 -0.00160 -0.00722 -0.60908 D36 -2.79669 0.00012 -0.00576 -0.00198 -0.00774 -2.80442 D37 1.47128 -0.00002 -0.00626 -0.00186 -0.00812 1.46316 D38 3.01843 -0.00023 -0.00254 -0.00027 -0.00281 3.01562 D39 0.82359 0.00016 -0.00267 -0.00065 -0.00332 0.82027 D40 -1.19162 0.00002 -0.00317 -0.00053 -0.00370 -1.19533 D41 1.18132 -0.00080 -0.00343 -0.00111 -0.00456 1.17677 D42 -1.01351 -0.00042 -0.00357 -0.00149 -0.00507 -1.01858 D43 -3.02873 -0.00055 -0.00407 -0.00138 -0.00546 -3.03418 D44 1.04132 0.00026 -0.00540 -0.00369 -0.00909 1.03223 D45 2.98285 -0.00007 -0.00591 -0.00360 -0.00951 2.97334 D46 -1.21380 0.00033 -0.00656 -0.00357 -0.01013 -1.22393 D47 -1.05944 -0.00016 -0.00442 -0.00354 -0.00796 -1.06740 D48 0.88209 -0.00049 -0.00492 -0.00346 -0.00838 0.87371 D49 2.96862 -0.00009 -0.00558 -0.00342 -0.00900 2.95962 D50 -3.12528 0.00001 -0.00558 -0.00362 -0.00920 -3.13448 D51 -1.18375 -0.00032 -0.00609 -0.00353 -0.00962 -1.19337 D52 0.90278 0.00008 -0.00674 -0.00350 -0.01023 0.89254 D53 -0.03338 0.00004 0.00532 0.00195 0.00728 -0.02610 D54 2.15831 -0.00008 0.00542 0.00215 0.00757 2.16587 D55 -2.08244 -0.00002 0.00604 0.00240 0.00844 -2.07399 D56 -2.22166 0.00015 0.00530 0.00120 0.00650 -2.21516 D57 -0.02997 0.00003 0.00539 0.00140 0.00679 -0.02318 D58 2.01247 0.00008 0.00602 0.00165 0.00766 2.02013 D59 2.01529 0.00007 0.00524 0.00155 0.00679 2.02208 D60 -2.07621 -0.00005 0.00533 0.00175 0.00708 -2.06912 D61 -0.03376 0.00001 0.00596 0.00200 0.00796 -0.02581 D62 -0.04397 -0.00009 0.00576 0.00428 0.01005 -0.03393 D63 1.79949 -0.00060 0.00278 0.00164 0.00442 1.80391 D64 -1.93243 -0.00024 0.00045 0.00353 0.00399 -1.92844 D65 -1.85891 0.00051 0.00577 0.00445 0.01022 -1.84869 D66 -0.01544 0.00000 0.00279 0.00181 0.00460 -0.01085 D67 2.53582 0.00036 0.00046 0.00370 0.00416 2.53999 D68 1.85848 0.00021 0.00822 0.00430 0.01251 1.87099 D69 -2.58124 -0.00031 0.00523 0.00166 0.00689 -2.57435 D70 -0.02998 0.00005 0.00290 0.00355 0.00646 -0.02352 D71 -1.83693 -0.00055 -0.00204 -0.00156 -0.00358 -1.84051 D72 1.26756 -0.00025 -0.00196 -0.00154 -0.00349 1.26407 D73 0.09497 0.00002 -0.00193 -0.00146 -0.00339 0.09157 D74 -3.08373 0.00032 -0.00185 -0.00144 -0.00330 -3.08703 D75 2.70645 0.00001 -0.00370 -0.00141 -0.00511 2.70134 D76 -0.47224 0.00032 -0.00362 -0.00140 -0.00502 -0.47726 D77 1.87996 0.00057 -0.00376 -0.00243 -0.00620 1.87376 D78 -1.22808 0.00033 -0.00316 -0.00318 -0.00635 -1.23443 D79 -0.06956 -0.00001 -0.00268 -0.00147 -0.00415 -0.07371 D80 3.10559 -0.00025 -0.00208 -0.00223 -0.00430 3.10128 D81 -2.66889 -0.00007 -0.00095 -0.00294 -0.00388 -2.67277 D82 0.50626 -0.00032 -0.00034 -0.00369 -0.00403 0.50223 D83 -0.14247 -0.00001 0.00019 0.00059 0.00078 -0.14169 D84 3.03212 -0.00028 0.00007 0.00062 0.00070 3.03281 D85 0.13332 0.00001 0.00148 0.00051 0.00199 0.13531 D86 -3.03815 0.00023 0.00096 0.00119 0.00214 -3.03600 Item Value Threshold Converged? Maximum Force 0.001889 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.030927 0.001800 NO RMS Displacement 0.006833 0.001200 NO Predicted change in Energy=-1.036275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307836 -0.844626 -0.678637 2 6 0 -1.445076 0.013168 -1.358395 3 6 0 -1.423130 0.026979 1.352778 4 6 0 -2.299931 -0.834761 0.696441 5 6 0 -1.225793 1.407565 -0.793048 6 1 0 -0.340411 1.861384 -1.212149 7 1 0 -2.066300 2.007745 -1.124549 8 6 0 -1.192340 1.411910 0.766067 9 1 0 -0.279051 1.847358 1.141609 10 1 0 -2.002276 2.035419 1.129025 11 1 0 -1.292534 -0.058361 2.414902 12 1 0 -1.331717 -0.086513 -2.421332 13 6 0 0.418302 -0.978505 0.690865 14 6 0 0.421681 -0.951825 -0.707236 15 6 0 1.378446 0.045904 1.164171 16 6 0 1.375352 0.102915 -1.128964 17 8 0 1.829202 0.728576 0.033239 18 8 0 1.733669 0.337850 2.262498 19 8 0 1.725989 0.452164 -2.212476 20 1 0 0.268626 -1.847101 1.289114 21 1 0 0.295197 -1.800043 -1.339241 22 1 0 -2.808370 -1.632029 -1.208395 23 1 0 -2.796059 -1.612918 1.243713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393642 0.000000 3 C 2.380976 2.711297 0.000000 4 C 1.375136 2.381620 1.393612 0.000000 5 C 2.501254 1.520541 2.559205 2.898340 0.000000 6 H 3.387903 2.158141 3.334092 3.840786 1.079582 7 H 2.897102 2.102127 3.236395 3.383848 1.084694 8 C 2.902319 2.556109 1.521686 2.505820 1.559481 9 H 3.830932 3.312686 2.160391 3.387609 2.198326 10 H 3.414040 3.253803 2.102215 2.917818 2.165986 11 H 3.349483 3.777057 1.073521 2.137932 3.527654 12 H 2.136476 1.073602 3.776922 3.349302 2.212418 13 C 3.053733 2.941948 2.200000 2.722037 3.255515 14 C 2.731771 2.200000 2.933435 3.064504 2.878933 15 C 4.216356 3.786381 2.807980 3.811141 3.530848 16 C 3.829687 2.831167 3.741163 4.209399 2.929318 17 O 4.482947 3.628959 3.579257 4.464706 3.236783 18 O 5.136369 4.829152 3.299941 4.483021 4.386237 19 O 4.506226 3.313280 4.775853 5.130888 3.411830 20 H 3.393399 3.661513 2.525523 2.823752 4.142648 21 H 2.850438 2.513295 3.679350 3.436635 3.591725 22 H 1.072931 2.141902 3.351239 2.126628 3.451984 23 H 2.126985 3.352653 2.141516 1.072929 3.967045 6 7 8 9 10 6 H 0.000000 7 H 1.734298 0.000000 8 C 2.200261 2.166393 0.000000 9 H 2.354599 2.890581 1.079233 0.000000 10 H 2.876314 2.254654 1.084665 1.733502 0.000000 11 H 4.212773 4.170758 2.211423 2.506031 2.557563 12 H 2.497821 2.570442 3.524799 4.188377 4.190141 13 C 3.501725 4.287967 2.883385 2.945331 3.890363 14 C 2.958017 3.888863 3.219150 3.427051 4.262752 15 C 3.449251 4.577481 2.938264 2.448068 3.922841 16 C 2.458246 3.933619 3.449297 3.306906 4.499050 17 O 2.746172 4.260479 3.183347 2.631518 4.193901 18 O 4.323903 5.357276 3.457519 2.754279 4.257204 19 O 2.693801 4.240858 4.278958 4.149294 5.250932 20 H 4.514433 5.112483 3.609591 3.737744 4.500731 21 H 3.718360 4.485756 4.118462 4.448360 5.107004 22 H 4.277239 3.715595 3.971853 4.901643 4.423064 23 H 4.912458 4.387529 3.456826 4.280101 3.735453 11 12 13 14 15 11 H 0.000000 12 H 4.836475 0.000000 13 C 2.597293 3.680215 0.000000 14 C 3.672133 2.600249 1.398359 0.000000 15 C 2.951158 4.496481 1.481657 2.326591 0.000000 16 C 4.438762 3.005714 2.323185 1.483179 2.293845 17 O 4.004601 4.084200 2.310246 2.313691 1.395790 18 O 3.055833 5.613817 2.435778 3.493408 1.190689 19 O 5.548401 3.111810 3.490880 2.436833 3.418710 20 H 2.627587 4.407740 1.065253 2.193253 2.197903 21 H 4.432599 2.598838 2.193492 1.065318 3.293633 22 H 4.231131 2.457710 3.800749 3.338722 5.096465 23 H 2.459455 4.231639 3.322686 3.820615 4.492717 16 17 18 19 20 16 C 0.000000 17 O 1.395760 0.000000 18 O 3.418421 2.265258 0.000000 19 O 1.191185 2.265015 4.476441 0.000000 20 H 3.297651 3.262933 2.804967 4.435274 0.000000 21 H 2.198227 3.260489 4.428579 2.807516 2.628910 22 H 4.529886 5.349877 6.046292 5.090428 3.968843 23 H 5.096503 5.323615 5.036055 6.054645 3.073954 21 22 23 21 H 0.000000 22 H 3.110864 0.000000 23 H 4.032683 2.452214 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 -2.340596 -0.608802 0.676464 2 6 0 -1.394168 -1.333506 -0.045558 3 6 0 -1.305240 1.374772 -0.137487 4 6 0 -2.298335 0.764780 0.626597 5 6 0 -0.988962 -0.818547 -1.417662 6 1 0 -0.064232 -1.270049 -1.744033 7 1 0 -1.755732 -1.152423 -2.108425 8 6 0 -0.917608 0.738601 -1.464346 9 1 0 0.051689 1.081191 -1.792734 10 1 0 -1.634381 1.097292 -2.195151 11 1 0 -1.160722 2.436262 -0.068197 12 1 0 -1.319827 -2.394693 0.099271 13 6 0 0.379762 0.708980 1.110505 14 6 0 0.352700 -0.689029 1.126237 15 6 0 1.471410 1.129081 0.201040 16 6 0 1.420112 -1.164162 0.212618 17 8 0 1.976428 -0.032421 -0.385562 18 8 0 1.886703 2.209886 -0.076686 19 8 0 1.785348 -2.265366 -0.057331 20 1 0 0.137316 1.338180 1.935182 21 1 0 0.106108 -1.290310 1.970368 22 1 0 -2.948143 -1.102340 1.410282 23 1 0 -2.874363 1.347087 1.319626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2084690 0.8947540 0.6819458 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4506062849 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605294782 A.U. after 12 cycles Convg = 0.2908D-08 -V/T = 2.0021 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 0.000293281 0.000081103 -0.000657637 2 6 0.014807857 -0.007709024 0.005964848 3 6 0.014857985 -0.007855859 -0.006091221 4 6 0.000379984 0.000162693 0.000472328 5 6 0.000243983 -0.000112058 0.000099301 6 1 -0.000074655 -0.000031899 0.000131644 7 1 -0.000010383 -0.000136143 -0.000003743 8 6 0.000110969 -0.000127657 0.000146166 9 1 -0.000120717 0.000039737 -0.000130983 10 1 0.000004069 -0.000136353 -0.000045179 11 1 -0.000170019 0.000089203 0.000308243 12 1 -0.000041220 0.000275906 -0.000202322 13 6 -0.013985355 0.007607067 0.005531954 14 6 -0.013443581 0.007533749 -0.005240658 15 6 -0.001477966 0.000593565 -0.002368272 16 6 -0.001123033 0.000422908 0.001371830 17 8 0.000117893 -0.000212799 -0.000122989 18 8 0.000793140 0.000158859 0.001658469 19 8 0.000451589 0.000133017 -0.000861262 20 1 -0.000770760 -0.000283769 -0.000158384 21 1 -0.000922075 -0.000425130 0.000194326 22 1 0.000037542 -0.000043320 0.000043475 23 1 0.000041472 -0.000023797 -0.000039935 ------------------------------------------------------------------- Cartesian Forces: Max 0.014857985 RMS 0.004173685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017512223 RMS 0.001989052 Search for a local minimum. Step number 25 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 18 19 20 21 22 23 24 25 DE= -1.52D-05 DEPred=-1.04D-05 R= 1.47D+00 SS= 1.41D+00 RLast= 5.57D-02 DXNew= 2.0237D+00 1.6704D-01 Trust test= 1.47D+00 RLast= 5.57D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 -1 -1 1 1 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00120 0.00403 0.01009 0.01313 0.01382 Eigenvalues --- 0.01682 0.01806 0.02131 0.02344 0.02893 Eigenvalues --- 0.03417 0.03593 0.03657 0.03962 0.04305 Eigenvalues --- 0.04324 0.04676 0.04855 0.05012 0.05472 Eigenvalues --- 0.05618 0.06100 0.06874 0.07887 0.08494 Eigenvalues --- 0.08571 0.09407 0.10233 0.10920 0.11169 Eigenvalues --- 0.11926 0.13131 0.13308 0.14197 0.15247 Eigenvalues --- 0.16714 0.19423 0.20047 0.20378 0.25443 Eigenvalues --- 0.28947 0.29069 0.29581 0.29965 0.30574 Eigenvalues --- 0.31105 0.33938 0.34561 0.37306 0.38635 Eigenvalues --- 0.39074 0.39727 0.40807 0.40842 0.42862 Eigenvalues --- 0.46756 0.55680 0.71822 0.76791 0.81506 Eigenvalues --- 1.282671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.04413227D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78340 -0.10037 -1.00445 0.10244 0.21899 Iteration 1 RMS(Cart)= 0.00882493 RMS(Int)= 0.00002786 Iteration 2 RMS(Cart)= 0.00003735 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63360 -0.00078 0.00106 -0.00102 0.00005 2.63365 R2 2.59863 -0.00048 -0.00095 0.00023 -0.00072 2.59792 R3 2.02755 -0.00001 -0.00001 0.00000 -0.00001 2.02754 R4 2.87341 -0.00045 0.00069 0.00005 0.00074 2.87414 R5 2.02881 0.00017 0.00134 0.00007 0.00141 2.03022 R6 4.15740 -0.01745 0.00000 0.00000 0.00000 4.15740 R7 2.63354 -0.00076 0.00090 -0.00100 -0.00011 2.63344 R8 2.87557 -0.00052 0.00033 -0.00034 -0.00001 2.87556 R9 2.02866 0.00028 0.00122 0.00009 0.00131 2.02997 R10 4.15740 -0.01751 0.00000 0.00000 0.00000 4.15740 R11 2.02754 -0.00002 0.00000 -0.00001 0.00000 2.02754 R12 2.04012 -0.00013 -0.00032 -0.00014 -0.00045 2.03966 R13 2.04978 -0.00007 -0.00019 -0.00004 -0.00022 2.04955 R14 2.94699 -0.00084 0.00028 -0.00044 -0.00016 2.94683 R15 2.03945 -0.00013 -0.00021 -0.00011 -0.00032 2.03913 R16 2.04972 -0.00010 -0.00015 -0.00003 -0.00018 2.04954 R17 2.64252 0.00078 0.00023 -0.00051 -0.00028 2.64224 R18 2.79993 -0.00009 0.00027 -0.00007 0.00020 2.80013 R19 2.01304 0.00025 0.00016 -0.00019 -0.00003 2.01301 R20 2.80280 -0.00017 -0.00016 -0.00036 -0.00051 2.80229 R21 2.01316 0.00033 0.00009 -0.00006 0.00003 2.01319 R22 2.63766 -0.00016 0.00014 -0.00022 -0.00008 2.63758 R23 2.25008 0.00181 0.00024 0.00013 0.00038 2.25045 R24 2.63760 -0.00030 0.00018 -0.00095 -0.00077 2.63683 R25 2.25101 0.00096 0.00004 0.00020 0.00025 2.25126 A1 2.07118 -0.00039 -0.00019 -0.00006 -0.00025 2.07093 A2 2.09403 0.00023 -0.00025 -0.00058 -0.00083 2.09319 A3 2.09633 0.00010 0.00049 0.00034 0.00083 2.09716 A4 2.06277 0.00064 -0.00073 0.00104 0.00030 2.06308 A5 2.08418 -0.00025 -0.00032 0.00008 -0.00024 2.08394 A6 1.68197 -0.00044 -0.00061 -0.00069 -0.00130 1.68068 A7 2.02420 -0.00033 0.00004 -0.00047 -0.00043 2.02377 A8 1.74145 -0.00025 0.00211 0.00004 0.00214 1.74359 A9 1.73424 0.00058 0.00056 -0.00061 -0.00005 1.73420 A10 2.06760 0.00065 -0.00158 0.00004 -0.00154 2.06606 A11 2.08673 -0.00025 -0.00098 -0.00024 -0.00122 2.08550 A12 1.67328 -0.00054 0.00146 0.00030 0.00176 1.67504 A13 2.02125 -0.00034 0.00053 0.00020 0.00071 2.02196 A14 1.74468 -0.00020 0.00126 0.00014 0.00140 1.74608 A15 1.73100 0.00064 0.00143 -0.00045 0.00099 1.73199 A16 2.07030 -0.00034 0.00020 -0.00024 -0.00005 2.07025 A17 2.09693 0.00009 0.00043 0.00024 0.00067 2.09760 A18 2.09343 0.00020 -0.00029 -0.00014 -0.00042 2.09301 A19 1.93845 0.00021 0.00039 0.00050 0.00090 1.93935 A20 1.85671 -0.00002 -0.00058 -0.00036 -0.00093 1.85578 A21 1.95775 -0.00030 0.00028 -0.00003 0.00024 1.95799 A22 1.85902 -0.00002 0.00047 -0.00019 0.00028 1.85931 A23 1.94911 -0.00020 -0.00016 -0.00014 -0.00030 1.94881 A24 1.89719 0.00037 -0.00044 0.00019 -0.00025 1.89693 A25 1.96025 -0.00034 -0.00048 -0.00024 -0.00072 1.95954 A26 1.94056 0.00023 0.00042 0.00001 0.00044 1.94101 A27 1.85553 0.00003 -0.00047 -0.00032 -0.00079 1.85475 A28 1.94676 -0.00021 0.00007 0.00025 0.00032 1.94708 A29 1.89667 0.00036 -0.00036 0.00043 0.00007 1.89674 A30 1.85826 -0.00004 0.00084 -0.00015 0.00069 1.85895 A31 1.86933 0.00093 0.00074 0.00087 0.00158 1.87091 A32 1.70147 -0.00066 -0.00123 0.00112 -0.00011 1.70136 A33 1.65699 -0.00035 0.00075 -0.00249 -0.00174 1.65525 A34 1.88034 -0.00030 -0.00059 -0.00044 -0.00101 1.87933 A35 2.18633 -0.00024 0.00031 0.00026 0.00058 2.18691 A36 2.06622 0.00059 0.00000 0.00067 0.00067 2.06689 A37 1.87784 0.00077 -0.00061 -0.00097 -0.00161 1.87623 A38 1.72087 -0.00062 -0.00588 -0.00171 -0.00758 1.71329 A39 1.64377 -0.00036 0.00434 0.00002 0.00438 1.64814 A40 1.87487 -0.00012 0.00025 0.00041 0.00066 1.87553 A41 2.18666 -0.00024 0.00034 0.00001 0.00036 2.18702 A42 2.06448 0.00049 0.00010 0.00109 0.00120 2.06568 A43 1.86356 0.00024 0.00057 -0.00001 0.00055 1.86411 A44 2.28831 -0.00017 -0.00011 0.00035 0.00024 2.28855 A45 2.13073 -0.00006 -0.00045 -0.00029 -0.00075 2.12998 A46 1.86616 0.00020 0.00013 -0.00027 -0.00014 1.86602 A47 2.28685 -0.00010 -0.00015 0.00079 0.00063 2.28748 A48 2.12970 -0.00010 0.00002 -0.00054 -0.00052 2.12918 A49 1.92881 -0.00003 -0.00060 0.00015 -0.00045 1.92836 D1 -0.67070 -0.00018 -0.00195 0.00064 -0.00131 -0.67201 D2 2.98102 -0.00021 0.00016 -0.00057 -0.00041 2.98061 D3 1.15661 -0.00056 -0.00004 0.00055 0.00050 1.15711 D4 2.69264 0.00010 -0.00225 0.00211 -0.00014 2.69251 D5 0.06117 0.00007 -0.00014 0.00090 0.00076 0.06194 D6 -1.76324 -0.00028 -0.00034 0.00202 0.00167 -1.76156 D7 -0.00694 0.00002 0.00189 0.00132 0.00321 -0.00372 D8 -2.92204 0.00027 0.00028 0.00201 0.00230 -2.91975 D9 2.91261 -0.00025 0.00210 -0.00027 0.00182 2.91443 D10 -0.00250 0.00000 0.00049 0.00042 0.00091 -0.00160 D11 2.84262 -0.00012 -0.00182 -0.00393 -0.00576 2.83686 D12 -1.42447 -0.00005 -0.00138 -0.00410 -0.00549 -1.42996 D13 0.64774 0.00021 -0.00213 -0.00411 -0.00625 0.64149 D14 -0.79183 -0.00008 -0.00395 -0.00262 -0.00658 -0.79841 D15 1.22426 -0.00001 -0.00352 -0.00279 -0.00631 1.21795 D16 -2.98671 0.00025 -0.00426 -0.00280 -0.00707 -2.99378 D17 1.04992 0.00035 -0.00213 -0.00346 -0.00558 1.04433 D18 3.06601 0.00043 -0.00169 -0.00363 -0.00532 3.06069 D19 -1.14497 0.00069 -0.00244 -0.00364 -0.00608 -1.15104 D20 -0.97140 -0.00037 -0.00692 -0.00457 -0.01148 -0.98288 D21 -2.91649 -0.00021 -0.00465 -0.00406 -0.00873 -2.92522 D22 1.28199 -0.00053 -0.00472 -0.00489 -0.00960 1.27239 D23 1.12478 0.00012 -0.00736 -0.00366 -0.01102 1.11377 D24 -0.82030 0.00028 -0.00509 -0.00315 -0.00826 -0.82857 D25 -2.90501 -0.00004 -0.00516 -0.00398 -0.00914 -2.91415 D26 -3.08819 -0.00013 -0.00656 -0.00433 -0.01088 -3.09907 D27 1.24991 0.00003 -0.00430 -0.00382 -0.00813 1.24178 D28 -0.83480 -0.00029 -0.00436 -0.00465 -0.00900 -0.84380 D29 0.66672 0.00019 0.00224 0.00018 0.00242 0.66914 D30 -2.70089 -0.00008 0.00394 -0.00046 0.00348 -2.69741 D31 -2.97641 0.00021 -0.00203 0.00024 -0.00179 -2.97820 D32 -0.06083 -0.00006 -0.00033 -0.00041 -0.00073 -0.06156 D33 -1.16047 0.00057 0.00031 -0.00017 0.00015 -1.16033 D34 1.75510 0.00030 0.00201 -0.00081 0.00120 1.75630 D35 -0.60908 -0.00022 -0.00591 -0.00371 -0.00962 -0.61870 D36 -2.80442 0.00014 -0.00597 -0.00387 -0.00984 -2.81426 D37 1.46316 0.00005 -0.00692 -0.00352 -0.01043 1.45273 D38 3.01562 -0.00026 -0.00141 -0.00364 -0.00504 3.01058 D39 0.82027 0.00011 -0.00146 -0.00380 -0.00526 0.81501 D40 -1.19533 0.00001 -0.00241 -0.00345 -0.00585 -1.20118 D41 1.17677 -0.00078 -0.00392 -0.00326 -0.00718 1.16958 D42 -1.01858 -0.00042 -0.00397 -0.00342 -0.00740 -1.02598 D43 -3.03418 -0.00051 -0.00492 -0.00307 -0.00799 -3.04217 D44 1.03223 0.00031 -0.00718 -0.00391 -0.01110 1.02113 D45 2.97334 -0.00002 -0.00808 -0.00373 -0.01182 2.96152 D46 -1.22393 0.00040 -0.00814 -0.00335 -0.01149 -1.23543 D47 -1.06740 -0.00018 -0.00620 -0.00407 -0.01027 -1.07768 D48 0.87371 -0.00051 -0.00711 -0.00389 -0.01099 0.86271 D49 2.95962 -0.00009 -0.00716 -0.00351 -0.01067 2.94895 D50 -3.13448 0.00005 -0.00751 -0.00419 -0.01170 3.13700 D51 -1.19337 -0.00028 -0.00842 -0.00401 -0.01242 -1.20579 D52 0.89254 0.00014 -0.00848 -0.00362 -0.01210 0.88044 D53 -0.02610 0.00003 0.00554 0.00523 0.01076 -0.01534 D54 2.16587 -0.00009 0.00579 0.00526 0.01104 2.17691 D55 -2.07399 -0.00004 0.00663 0.00548 0.01211 -2.06188 D56 -2.21516 0.00014 0.00492 0.00469 0.00961 -2.20555 D57 -0.02318 0.00002 0.00517 0.00472 0.00989 -0.01329 D58 2.02013 0.00008 0.00601 0.00495 0.01096 2.03110 D59 2.02208 0.00005 0.00471 0.00489 0.00959 2.03168 D60 -2.06912 -0.00007 0.00495 0.00492 0.00987 -2.05925 D61 -0.02581 -0.00001 0.00580 0.00515 0.01094 -0.01486 D62 -0.03393 -0.00009 0.00789 0.00484 0.01272 -0.02120 D63 1.80391 -0.00052 0.00112 0.00268 0.00380 1.80771 D64 -1.92844 -0.00012 0.00235 0.00562 0.00798 -1.92046 D65 -1.84869 0.00040 0.00920 0.00340 0.01261 -1.83608 D66 -0.01085 -0.00004 0.00243 0.00125 0.00368 -0.00717 D67 2.53999 0.00036 0.00366 0.00419 0.00786 2.54784 D68 1.87099 0.00009 0.00971 0.00235 0.01206 1.88305 D69 -2.57435 -0.00034 0.00294 0.00020 0.00313 -2.57122 D70 -0.02352 0.00006 0.00416 0.00314 0.00731 -0.01621 D71 -1.84051 -0.00062 -0.00122 -0.00167 -0.00287 -1.84338 D72 1.26407 -0.00032 -0.00101 -0.00039 -0.00138 1.26268 D73 0.09157 0.00005 -0.00105 -0.00041 -0.00147 0.09011 D74 -3.08703 0.00035 -0.00085 0.00087 0.00002 -3.08701 D75 2.70134 0.00004 -0.00137 0.00043 -0.00094 2.70040 D76 -0.47726 0.00033 -0.00117 0.00171 0.00054 -0.47672 D77 1.87376 0.00057 -0.00588 -0.00329 -0.00918 1.86458 D78 -1.23443 0.00034 -0.00588 -0.00229 -0.00819 -1.24262 D79 -0.07371 0.00002 -0.00295 -0.00167 -0.00462 -0.07833 D80 3.10128 -0.00021 -0.00295 -0.00068 -0.00363 3.09766 D81 -2.67277 -0.00009 -0.00418 -0.00397 -0.00814 -2.68091 D82 0.50223 -0.00031 -0.00418 -0.00298 -0.00715 0.49508 D83 -0.14169 -0.00005 -0.00083 -0.00072 -0.00154 -0.14323 D84 3.03281 -0.00031 -0.00102 -0.00187 -0.00288 3.02993 D85 0.13531 0.00002 0.00227 0.00145 0.00372 0.13902 D86 -3.03600 0.00022 0.00227 0.00060 0.00286 -3.03314 Item Value Threshold Converged? Maximum Force 0.001805 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.036495 0.001800 NO RMS Displacement 0.008825 0.001200 NO Predicted change in Energy=-1.215385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306587 -0.841051 -0.681026 2 6 0 -1.440354 0.016801 -1.356332 3 6 0 -1.424200 0.023008 1.354135 4 6 0 -2.300143 -0.836385 0.693708 5 6 0 -1.218546 1.409345 -0.786373 6 1 0 -0.328383 1.860528 -1.197499 7 1 0 -2.054231 2.013228 -1.122916 8 6 0 -1.196999 1.410823 0.772872 9 1 0 -0.289544 1.851000 1.156468 10 1 0 -2.014065 2.027685 1.130890 11 1 0 -1.296698 -0.066249 2.417016 12 1 0 -1.325759 -0.079549 -2.420196 13 6 0 0.420207 -0.976898 0.692053 14 6 0 0.421089 -0.958983 -0.706043 15 6 0 1.376525 0.055544 1.155884 16 6 0 1.372389 0.093823 -1.136913 17 8 0 1.823156 0.731594 0.019403 18 8 0 1.733172 0.357162 2.251349 19 8 0 1.723143 0.434557 -2.223240 20 1 0 0.275365 -1.842004 1.296492 21 1 0 0.290941 -1.810547 -1.332808 22 1 0 -2.807608 -1.625249 -1.215055 23 1 0 -2.797230 -1.615927 1.238130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.380565 2.710522 0.000000 4 C 1.374758 2.381140 1.393556 0.000000 5 C 2.501842 1.520931 2.558515 2.898930 0.000000 6 H 3.388003 2.158943 3.329884 3.838989 1.079342 7 H 2.899286 2.101678 3.239397 3.388346 1.084576 8 C 2.901024 2.556566 1.521682 2.504623 1.559395 9 H 3.833013 3.317049 2.160572 3.388022 2.198349 10 H 3.405622 3.249473 2.101550 2.911335 2.165893 11 H 3.349337 3.776995 1.074216 2.137709 3.527774 12 H 2.136965 1.074347 3.777007 3.349421 2.213069 13 C 3.056011 2.940239 2.200000 2.723976 3.250448 14 C 2.730339 2.200000 2.934916 3.062587 2.881637 15 C 4.212296 3.774591 2.807922 3.811435 3.512767 16 C 3.823178 2.822340 3.745830 4.207607 2.926845 17 O 4.474214 3.613043 3.581749 4.462605 3.218785 18 O 5.133634 4.816895 3.299341 4.485357 4.364343 19 O 4.499369 3.306624 4.782546 5.129397 3.415894 20 H 3.402787 3.665559 2.523908 2.829816 4.140214 21 H 2.848139 2.517368 3.677404 3.430667 3.597895 22 H 1.072928 2.141417 3.351314 2.126782 3.452194 23 H 2.127046 3.352335 2.141209 1.072929 3.967761 6 7 8 9 10 6 H 0.000000 7 H 1.734195 0.000000 8 C 2.199793 2.166045 0.000000 9 H 2.354307 2.887219 1.079063 0.000000 10 H 2.879385 2.254210 1.084570 1.733737 0.000000 11 H 4.208898 4.174829 2.212440 2.505830 2.559941 12 H 2.500729 2.567746 3.526113 4.194435 4.186216 13 C 3.490241 4.284602 2.884978 2.952361 3.891757 14 C 2.958526 3.890377 3.228216 3.445280 4.269015 15 C 3.420978 4.560213 2.933685 2.449378 3.922508 16 C 2.453068 3.927600 3.461723 3.333060 4.511189 17 O 2.717438 4.240474 3.185971 2.647545 4.199943 18 O 4.290067 5.335976 3.447028 2.742571 4.252983 19 O 2.700796 4.239277 4.296163 4.180867 5.268298 20 H 4.504802 5.113058 3.608728 3.738584 4.499267 21 H 3.725408 4.490562 4.126146 4.465467 5.110273 22 H 4.277558 3.716797 3.970346 4.903986 4.413286 23 H 4.910522 4.392875 3.455201 4.279573 3.728372 11 12 13 14 15 11 H 0.000000 12 H 4.837317 0.000000 13 C 2.598565 3.679637 0.000000 14 C 3.674407 2.600616 1.398212 0.000000 15 C 2.958279 4.484299 1.481763 2.325703 0.000000 16 C 4.447478 2.992804 2.323406 1.482910 2.293120 17 O 4.014797 4.065128 2.310773 2.313031 1.395747 18 O 3.063795 5.600992 2.436185 3.492845 1.190888 19 O 5.558977 3.098210 3.491244 2.437044 3.417933 20 H 2.623025 4.414025 1.065239 2.193424 2.198412 21 H 4.429939 2.606240 2.193569 1.065333 3.294598 22 H 4.231462 2.457118 3.804761 3.335789 5.094447 23 H 2.458225 4.231906 3.325426 3.816931 4.496756 16 17 18 19 20 16 C 0.000000 17 O 1.395353 0.000000 18 O 3.417577 2.264923 0.000000 19 O 1.191316 2.264438 4.475269 0.000000 20 H 3.297325 3.263437 2.805938 4.434784 0.000000 21 H 2.198757 3.261693 4.430031 2.807947 2.629535 22 H 4.520364 5.340653 6.046867 5.078085 3.982408 23 H 5.094095 5.323919 5.044228 6.051392 3.081453 21 22 23 21 H 0.000000 22 H 3.106318 0.000000 23 H 4.022984 2.453225 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 -2.332787 -0.637080 0.666494 2 6 0 -1.375832 -1.341392 -0.061852 3 6 0 -1.319135 1.367899 -0.120690 4 6 0 -2.305576 0.737046 0.634926 5 6 0 -0.972749 -0.804749 -1.426684 6 1 0 -0.039174 -1.236356 -1.753995 7 1 0 -1.730954 -1.144311 -2.123913 8 6 0 -0.928240 0.753718 -1.456916 9 1 0 0.032806 1.116616 -1.787179 10 1 0 -1.656124 1.107990 -2.178698 11 1 0 -1.188205 2.430862 -0.037586 12 1 0 -1.289898 -2.404199 0.069595 13 6 0 0.375345 0.705640 1.116302 14 6 0 0.357891 -0.692423 1.126865 15 6 0 1.460330 1.135202 0.203117 16 6 0 1.427282 -1.157667 0.210912 17 8 0 1.971453 -0.021102 -0.388344 18 8 0 1.868076 2.219424 -0.073325 19 8 0 1.801976 -2.255340 -0.061028 20 1 0 0.132052 1.330561 1.943959 21 1 0 0.112751 -1.298794 1.967790 22 1 0 -2.936016 -1.147742 1.392106 23 1 0 -2.888445 1.304348 1.334646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2082150 0.8960154 0.6829695 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6692730880 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605315360 A.U. after 12 cycles Convg = 0.3690D-08 -V/T = 2.0021 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 0.000343889 -0.000063129 -0.000948825 2 6 0.014697521 -0.007757085 0.005339815 3 6 0.014760258 -0.007789615 -0.005444845 4 6 0.000319722 0.000061019 0.000768392 5 6 0.000192193 -0.000318021 0.000076831 6 1 -0.000027354 0.000036332 0.000062895 7 1 -0.000015316 -0.000058896 -0.000041034 8 6 0.000073354 -0.000378846 0.000046400 9 1 0.000007460 0.000063811 -0.000021057 10 1 0.000008367 -0.000044681 -0.000008250 11 1 -0.000108532 0.000199673 -0.000215066 12 1 -0.000031631 0.000323735 0.000343684 13 6 -0.014016929 0.007863209 0.005669379 14 6 -0.013553404 0.007899306 -0.005443362 15 6 -0.001051068 0.000554300 -0.001805151 16 6 -0.000893489 0.000499157 0.000896555 17 8 0.000095913 -0.000342165 0.000078699 18 8 0.000542696 0.000093578 0.001399624 19 8 0.000313142 -0.000047322 -0.000784970 20 1 -0.000743978 -0.000308748 -0.000164465 21 1 -0.000919590 -0.000349472 0.000191798 22 1 -0.000001454 -0.000075973 0.000116435 23 1 0.000008229 -0.000060169 -0.000113481 ------------------------------------------------------------------- Cartesian Forces: Max 0.014760258 RMS 0.004157700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017509014 RMS 0.001986700 Search for a local minimum. Step number 26 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 19 20 21 22 23 24 25 26 DE= -2.06D-05 DEPred=-1.22D-05 R= 1.69D+00 SS= 1.41D+00 RLast= 7.14D-02 DXNew= 2.0237D+00 2.1431D-01 Trust test= 1.69D+00 RLast= 7.14D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 -1 -1 1 1 ITU= 1 0 0 0 1 0 Eigenvalues --- 0.00116 0.00370 0.00986 0.01314 0.01373 Eigenvalues --- 0.01684 0.01808 0.02132 0.02354 0.02936 Eigenvalues --- 0.03210 0.03468 0.03627 0.04134 0.04298 Eigenvalues --- 0.04586 0.04717 0.04836 0.05007 0.05509 Eigenvalues --- 0.05607 0.06056 0.06975 0.07810 0.08265 Eigenvalues --- 0.08499 0.09354 0.09444 0.10582 0.10975 Eigenvalues --- 0.11918 0.12789 0.13419 0.13805 0.15155 Eigenvalues --- 0.16689 0.19549 0.19937 0.20838 0.25703 Eigenvalues --- 0.28947 0.29160 0.29761 0.30133 0.30591 Eigenvalues --- 0.31089 0.33999 0.36562 0.36949 0.38625 Eigenvalues --- 0.39056 0.39740 0.40799 0.40856 0.41113 Eigenvalues --- 0.46213 0.59654 0.71835 0.76465 0.81754 Eigenvalues --- 1.149591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.86635481D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88831 -0.27938 -1.47651 0.48000 0.38759 Iteration 1 RMS(Cart)= 0.00893815 RMS(Int)= 0.00002773 Iteration 2 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000767 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63365 -0.00067 -0.00076 0.00041 -0.00035 2.63330 R2 2.59792 -0.00025 -0.00059 0.00081 0.00021 2.59813 R3 2.02754 0.00000 0.00000 -0.00001 -0.00002 2.02752 R4 2.87414 -0.00051 0.00002 -0.00009 -0.00008 2.87406 R5 2.03022 -0.00037 0.00083 -0.00024 0.00059 2.03081 R6 4.15740 -0.01748 0.00000 0.00000 0.00000 4.15740 R7 2.63344 -0.00061 -0.00056 0.00024 -0.00032 2.63312 R8 2.87556 -0.00058 -0.00066 -0.00027 -0.00092 2.87464 R9 2.02997 -0.00024 0.00087 -0.00023 0.00064 2.03061 R10 4.15740 -0.01751 0.00000 0.00000 0.00000 4.15740 R11 2.02754 -0.00002 0.00000 -0.00001 -0.00001 2.02753 R12 2.03966 -0.00003 -0.00016 -0.00016 -0.00032 2.03934 R13 2.04955 -0.00001 0.00000 -0.00009 -0.00009 2.04946 R14 2.94683 -0.00068 -0.00056 -0.00041 -0.00096 2.94587 R15 2.03913 0.00002 -0.00008 0.00007 -0.00002 2.03912 R16 2.04954 -0.00003 -0.00005 0.00001 -0.00003 2.04951 R17 2.64224 0.00107 -0.00122 0.00016 -0.00105 2.64119 R18 2.80013 -0.00009 0.00022 -0.00007 0.00015 2.80027 R19 2.01301 0.00026 0.00014 0.00003 0.00017 2.01318 R20 2.80229 -0.00018 -0.00071 -0.00048 -0.00119 2.80110 R21 2.01319 0.00028 0.00011 -0.00005 0.00005 2.01324 R22 2.63758 -0.00010 0.00005 -0.00057 -0.00053 2.63705 R23 2.25045 0.00147 0.00041 0.00038 0.00078 2.25124 R24 2.63683 -0.00002 0.00097 0.00013 0.00109 2.63793 R25 2.25126 0.00079 -0.00028 0.00040 0.00012 2.25138 A1 2.07093 -0.00041 -0.00064 0.00005 -0.00058 2.07035 A2 2.09319 0.00033 -0.00022 0.00026 0.00004 2.09323 A3 2.09716 0.00003 0.00062 -0.00043 0.00018 2.09734 A4 2.06308 0.00068 0.00047 0.00037 0.00085 2.06393 A5 2.08394 -0.00026 0.00020 0.00036 0.00056 2.08450 A6 1.68068 -0.00042 -0.00168 -0.00111 -0.00279 1.67789 A7 2.02377 -0.00032 -0.00089 -0.00014 -0.00103 2.02274 A8 1.74359 -0.00033 0.00227 0.00009 0.00235 1.74594 A9 1.73420 0.00058 -0.00009 -0.00015 -0.00023 1.73397 A10 2.06606 0.00066 -0.00024 -0.00045 -0.00068 2.06537 A11 2.08550 -0.00024 -0.00111 0.00049 -0.00062 2.08488 A12 1.67504 -0.00049 0.00041 0.00044 0.00084 1.67588 A13 2.02196 -0.00033 -0.00002 -0.00005 -0.00007 2.02189 A14 1.74608 -0.00029 0.00093 -0.00045 0.00048 1.74656 A15 1.73199 0.00062 0.00143 0.00002 0.00146 1.73345 A16 2.07025 -0.00036 0.00012 -0.00006 0.00007 2.07032 A17 2.09760 0.00001 0.00044 -0.00054 -0.00010 2.09750 A18 2.09301 0.00029 -0.00051 0.00056 0.00006 2.09307 A19 1.93935 0.00018 0.00087 0.00012 0.00099 1.94033 A20 1.85578 0.00001 -0.00140 0.00018 -0.00122 1.85456 A21 1.95799 -0.00029 0.00027 0.00029 0.00057 1.95856 A22 1.85931 -0.00004 0.00035 -0.00025 0.00010 1.85940 A23 1.94881 -0.00018 -0.00006 -0.00030 -0.00036 1.94845 A24 1.89693 0.00035 -0.00012 -0.00005 -0.00017 1.89676 A25 1.95954 -0.00030 -0.00088 0.00036 -0.00050 1.95903 A26 1.94101 0.00017 0.00063 -0.00032 0.00030 1.94131 A27 1.85475 0.00005 -0.00059 0.00008 -0.00052 1.85423 A28 1.94708 -0.00017 0.00008 0.00042 0.00049 1.94757 A29 1.89674 0.00033 0.00026 -0.00047 -0.00021 1.89652 A30 1.85895 -0.00005 0.00053 -0.00012 0.00042 1.85937 A31 1.87091 0.00089 0.00081 0.00054 0.00135 1.87226 A32 1.70136 -0.00054 -0.00107 0.00078 -0.00030 1.70106 A33 1.65525 -0.00040 -0.00238 -0.00132 -0.00369 1.65156 A34 1.87933 -0.00023 -0.00037 -0.00052 -0.00087 1.87847 A35 2.18691 -0.00022 0.00042 -0.00069 -0.00028 2.18663 A36 2.06689 0.00049 0.00156 0.00140 0.00296 2.06985 A37 1.87623 0.00080 -0.00102 -0.00023 -0.00126 1.87497 A38 1.71329 -0.00051 -0.00729 -0.00101 -0.00829 1.70499 A39 1.64814 -0.00044 0.00067 -0.00003 0.00066 1.64880 A40 1.87553 -0.00011 0.00073 0.00057 0.00128 1.87681 A41 2.18702 -0.00022 0.00049 -0.00077 -0.00028 2.18674 A42 2.06568 0.00042 0.00290 0.00096 0.00383 2.06951 A43 1.86411 0.00014 0.00033 0.00030 0.00063 1.86475 A44 2.28855 -0.00024 -0.00042 0.00010 -0.00032 2.28823 A45 2.12998 0.00012 0.00014 -0.00040 -0.00027 2.12971 A46 1.86602 0.00008 -0.00024 -0.00049 -0.00071 1.86532 A47 2.28748 -0.00023 0.00081 -0.00049 0.00032 2.28779 A48 2.12918 0.00016 -0.00059 0.00100 0.00040 2.12958 A49 1.92836 0.00012 -0.00081 0.00031 -0.00050 1.92786 D1 -0.67201 -0.00011 -0.00080 0.00104 0.00025 -0.67176 D2 2.98061 -0.00021 -0.00009 -0.00016 -0.00026 2.98035 D3 1.15711 -0.00057 0.00099 0.00059 0.00157 1.15867 D4 2.69251 0.00015 0.00037 0.00168 0.00205 2.69455 D5 0.06194 0.00005 0.00107 0.00047 0.00154 0.06348 D6 -1.76156 -0.00030 0.00215 0.00123 0.00337 -1.75819 D7 -0.00372 -0.00001 0.00205 0.00042 0.00248 -0.00125 D8 -2.91975 0.00023 0.00180 0.00051 0.00231 -2.91743 D9 2.91443 -0.00023 0.00077 -0.00012 0.00065 2.91508 D10 -0.00160 0.00001 0.00052 -0.00003 0.00049 -0.00111 D11 2.83686 -0.00014 -0.00213 -0.00303 -0.00516 2.83170 D12 -1.42996 -0.00009 -0.00207 -0.00316 -0.00524 -1.43520 D13 0.64149 0.00018 -0.00294 -0.00295 -0.00589 0.63560 D14 -0.79841 -0.00003 -0.00252 -0.00173 -0.00424 -0.80265 D15 1.21795 0.00001 -0.00246 -0.00186 -0.00432 1.21363 D16 -2.99378 0.00029 -0.00333 -0.00165 -0.00497 -2.99876 D17 1.04433 0.00035 -0.00164 -0.00189 -0.00353 1.04080 D18 3.06069 0.00039 -0.00158 -0.00203 -0.00361 3.05708 D19 -1.15104 0.00067 -0.00245 -0.00181 -0.00426 -1.15530 D20 -0.98288 -0.00037 -0.00859 -0.00415 -0.01272 -0.99560 D21 -2.92522 -0.00027 -0.00621 -0.00430 -0.01052 -2.93574 D22 1.27239 -0.00053 -0.00805 -0.00511 -0.01318 1.25921 D23 1.11377 0.00015 -0.00802 -0.00404 -0.01205 1.10172 D24 -0.82857 0.00024 -0.00564 -0.00419 -0.00985 -0.83841 D25 -2.91415 -0.00002 -0.00749 -0.00500 -0.01251 -2.92666 D26 -3.09907 -0.00012 -0.00834 -0.00421 -0.01253 -3.11160 D27 1.24178 -0.00003 -0.00596 -0.00436 -0.01033 1.23145 D28 -0.84380 -0.00028 -0.00781 -0.00516 -0.01299 -0.85679 D29 0.66914 0.00013 0.00080 0.00002 0.00083 0.66997 D30 -2.69741 -0.00015 0.00118 -0.00022 0.00097 -2.69644 D31 -2.97820 0.00022 -0.00210 -0.00002 -0.00212 -2.98031 D32 -0.06156 -0.00005 -0.00172 -0.00025 -0.00197 -0.06354 D33 -1.16033 0.00059 -0.00044 0.00040 -0.00005 -1.16037 D34 1.75630 0.00032 -0.00007 0.00016 0.00009 1.75640 D35 -0.61870 -0.00018 -0.00445 -0.00219 -0.00664 -0.62534 D36 -2.81426 0.00015 -0.00437 -0.00277 -0.00715 -2.82141 D37 1.45273 0.00009 -0.00499 -0.00251 -0.00750 1.44523 D38 3.01058 -0.00027 -0.00133 -0.00231 -0.00365 3.00692 D39 0.81501 0.00005 -0.00126 -0.00289 -0.00415 0.81086 D40 -1.20118 -0.00001 -0.00188 -0.00263 -0.00451 -1.20569 D41 1.16958 -0.00072 -0.00350 -0.00208 -0.00558 1.16400 D42 -1.02598 -0.00040 -0.00342 -0.00266 -0.00608 -1.03207 D43 -3.04217 -0.00045 -0.00405 -0.00240 -0.00644 -3.04862 D44 1.02113 0.00032 -0.00730 -0.00389 -0.01120 1.00993 D45 2.96152 0.00010 -0.00789 -0.00401 -0.01190 2.94963 D46 -1.23543 0.00043 -0.00695 -0.00270 -0.00965 -1.24508 D47 -1.07768 -0.00017 -0.00737 -0.00344 -0.01082 -1.08850 D48 0.86271 -0.00039 -0.00797 -0.00356 -0.01152 0.85119 D49 2.94895 -0.00006 -0.00702 -0.00225 -0.00928 2.93967 D50 3.13700 0.00008 -0.00803 -0.00327 -0.01131 3.12569 D51 -1.20579 -0.00014 -0.00863 -0.00339 -0.01201 -1.21780 D52 0.88044 0.00019 -0.00768 -0.00208 -0.00976 0.87068 D53 -0.01534 0.00001 0.00526 0.00332 0.00857 -0.00677 D54 2.17691 -0.00013 0.00548 0.00349 0.00897 2.18588 D55 -2.06188 -0.00008 0.00633 0.00331 0.00964 -2.05225 D56 -2.20555 0.00014 0.00394 0.00316 0.00710 -2.19845 D57 -0.01329 0.00000 0.00416 0.00334 0.00750 -0.00580 D58 2.03110 0.00005 0.00502 0.00315 0.00816 2.03926 D59 2.03168 0.00008 0.00362 0.00368 0.00729 2.03897 D60 -2.05925 -0.00006 0.00384 0.00385 0.00769 -2.05156 D61 -0.01486 -0.00001 0.00470 0.00367 0.00836 -0.00650 D62 -0.02120 -0.00007 0.00873 0.00453 0.01325 -0.00795 D63 1.80771 -0.00035 0.00041 0.00353 0.00393 1.81164 D64 -1.92046 -0.00003 0.00840 0.00521 0.01361 -1.90686 D65 -1.83608 0.00027 0.00975 0.00364 0.01339 -1.82270 D66 -0.00717 -0.00002 0.00143 0.00264 0.00407 -0.00310 D67 2.54784 0.00030 0.00942 0.00432 0.01374 2.56158 D68 1.88305 0.00002 0.00645 0.00282 0.00926 1.89231 D69 -2.57122 -0.00026 -0.00187 0.00182 -0.00006 -2.57128 D70 -0.01621 0.00006 0.00612 0.00350 0.00961 -0.00660 D71 -1.84338 -0.00066 -0.00028 -0.00348 -0.00376 -1.84714 D72 1.26268 -0.00039 0.00113 -0.00337 -0.00224 1.26045 D73 0.09011 0.00003 0.00008 -0.00273 -0.00264 0.08746 D74 -3.08701 0.00030 0.00149 -0.00261 -0.00112 -3.08813 D75 2.70040 0.00000 0.00275 -0.00272 0.00003 2.70042 D76 -0.47672 0.00027 0.00416 -0.00261 0.00155 -0.47517 D77 1.86458 0.00065 -0.00619 -0.00208 -0.00827 1.85631 D78 -1.24262 0.00039 -0.00568 -0.00307 -0.00874 -1.25136 D79 -0.07833 0.00001 -0.00241 -0.00159 -0.00400 -0.08232 D80 3.09766 -0.00025 -0.00190 -0.00258 -0.00447 3.09319 D81 -2.68091 -0.00005 -0.00887 -0.00247 -0.01137 -2.69228 D82 0.49508 -0.00031 -0.00836 -0.00346 -0.01184 0.48324 D83 -0.14323 -0.00005 -0.00159 0.00169 0.00010 -0.14313 D84 3.02993 -0.00028 -0.00282 0.00158 -0.00125 3.02868 D85 0.13902 0.00003 0.00243 -0.00015 0.00228 0.14130 D86 -3.03314 0.00025 0.00201 0.00070 0.00270 -3.03045 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.038762 0.001800 NO RMS Displacement 0.008939 0.001200 NO Predicted change in Energy=-1.036360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303780 -0.838175 -0.684282 2 6 0 -1.435270 0.021135 -1.354411 3 6 0 -1.425468 0.019341 1.355406 4 6 0 -2.299326 -0.838509 0.690580 5 6 0 -1.211632 1.411185 -0.779214 6 1 0 -0.317546 1.860875 -1.182953 7 1 0 -2.043330 2.018170 -1.119877 8 6 0 -1.200576 1.409283 0.779631 9 1 0 -0.298047 1.852903 1.170786 10 1 0 -2.023473 2.020863 1.133278 11 1 0 -1.301328 -0.072945 2.418766 12 1 0 -1.318208 -0.070794 -2.418711 13 6 0 0.422072 -0.974832 0.693425 14 6 0 0.420270 -0.965879 -0.704201 15 6 0 1.374074 0.065955 1.147634 16 6 0 1.368658 0.084449 -1.145252 17 8 0 1.817421 0.734419 0.005737 18 8 0 1.730928 0.377674 2.240653 19 8 0 1.719232 0.415240 -2.234772 20 1 0 0.279360 -1.836454 1.303481 21 1 0 0.281639 -1.820505 -1.325001 22 1 0 -2.803577 -1.620584 -1.222049 23 1 0 -2.796453 -1.620560 1.231347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393484 0.000000 3 C 2.380565 2.709835 0.000000 4 C 1.374869 2.380665 1.393388 0.000000 5 C 2.502283 1.520889 2.557256 2.899051 0.000000 6 H 3.388018 2.159478 3.325959 3.837220 1.079174 7 H 2.901083 2.100688 3.241002 3.391741 1.084529 8 C 2.900201 2.556594 1.521194 2.503548 1.558886 9 H 3.834859 3.320432 2.160350 3.388129 2.198239 10 H 3.399440 3.245533 2.100723 2.906559 2.165275 11 H 3.349536 3.776725 1.074552 2.137456 3.526721 12 H 2.137398 1.074658 3.776716 3.349577 2.212594 13 C 3.057290 2.938589 2.200001 2.724812 3.245109 14 C 2.727115 2.199999 2.935879 3.059059 2.884296 15 C 4.207134 3.762266 2.807628 3.810620 3.494032 16 C 3.814516 2.812431 3.750289 4.204312 2.924399 17 O 4.464692 3.597051 3.584588 4.459901 3.201457 18 O 5.129561 4.803791 3.297711 4.486065 4.341244 19 O 4.489955 3.298672 4.789076 5.126244 3.420603 20 H 3.408868 3.668103 2.520538 2.832166 4.136162 21 H 2.838994 2.517991 3.672033 3.418810 3.601606 22 H 1.072919 2.141267 3.351390 2.126983 3.452827 23 H 2.127084 3.351735 2.141090 1.072925 3.968059 6 7 8 9 10 6 H 0.000000 7 H 1.734085 0.000000 8 C 2.198958 2.165435 0.000000 9 H 2.353834 2.884522 1.079055 0.000000 10 H 2.881095 2.253244 1.084552 1.733987 0.000000 11 H 4.204743 4.176760 2.212219 2.504579 2.560859 12 H 2.501953 2.564477 3.526168 4.198313 4.181991 13 C 3.479808 4.280693 2.885208 2.956777 3.892087 14 C 2.960424 3.891871 3.235784 3.460793 4.274206 15 C 3.393368 4.542180 2.927247 2.447387 3.919846 16 C 2.449570 3.921936 3.472942 3.356987 4.521940 17 O 2.690720 4.221425 3.187893 2.661494 4.204611 18 O 4.256431 5.313136 3.434023 2.727206 4.245218 19 O 2.710101 4.239015 4.312775 4.211189 5.284848 20 H 4.495430 5.111329 3.605473 3.736624 4.495653 21 H 3.732527 4.492548 4.130129 4.478718 5.110066 22 H 4.278134 3.718729 3.969437 4.905961 4.406389 23 H 4.908586 4.397250 3.454102 4.279094 3.723852 11 12 13 14 15 11 H 0.000000 12 H 4.837507 0.000000 13 C 2.600060 3.678485 0.000000 14 C 3.676161 2.600582 1.397656 0.000000 15 C 2.965273 4.470559 1.481840 2.324590 0.000000 16 C 4.455987 2.977423 2.323539 1.482280 2.292967 17 O 4.025064 4.044563 2.311158 2.312370 1.395467 18 O 3.070726 5.586414 2.436450 3.492152 1.191303 19 O 5.569338 3.081575 3.491313 2.436686 3.417865 20 H 2.617709 4.418652 1.065329 2.192839 2.200419 21 H 4.424425 2.610977 2.192927 1.065362 3.296372 22 H 4.231722 2.457675 3.806685 3.330164 5.090440 23 H 2.457737 4.232010 3.326444 3.810808 4.499404 16 17 18 19 20 16 C 0.000000 17 O 1.395931 0.000000 18 O 3.417831 2.264861 0.000000 19 O 1.191377 2.265259 4.475598 0.000000 20 H 3.297382 3.264836 2.808505 4.434252 0.000000 21 H 2.200629 3.264525 4.432416 2.809433 2.628531 22 H 4.507836 5.329833 6.045252 5.062212 3.991166 23 H 5.089541 5.323145 5.050625 6.045649 3.084224 21 22 23 21 H 0.000000 22 H 3.093401 0.000000 23 H 4.006188 2.453407 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 -2.323446 -0.666061 0.656079 2 6 0 -1.357121 -1.348705 -0.080136 3 6 0 -1.332842 1.360919 -0.103622 4 6 0 -2.311569 0.708699 0.643526 5 6 0 -0.956747 -0.788922 -1.436398 6 1 0 -0.015281 -1.201043 -1.765665 7 1 0 -1.707057 -1.132396 -2.140147 8 6 0 -0.937515 0.769799 -1.448362 9 1 0 0.015895 1.152550 -1.778317 10 1 0 -1.674727 1.120506 -2.162349 11 1 0 -1.215540 2.424653 -0.006810 12 1 0 -1.258402 -2.412472 0.036239 13 6 0 0.370854 0.701593 1.122230 14 6 0 0.362571 -0.696031 1.126791 15 6 0 1.449032 1.140982 0.205540 16 6 0 1.433485 -1.151929 0.208937 17 8 0 1.966944 -0.009640 -0.390414 18 8 0 1.848323 2.229203 -0.069316 19 8 0 1.817047 -2.246283 -0.064285 20 1 0 0.123897 1.321160 1.952938 21 1 0 0.113832 -1.307332 1.963113 22 1 0 -2.920895 -1.193577 1.374365 23 1 0 -2.900441 1.259636 1.351246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077254 0.8978767 0.6842356 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9747368046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605338169 A.U. after 12 cycles Convg = 0.4087D-08 -V/T = 2.0021 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 0.000405085 -0.000014831 -0.000965066 2 6 0.014222558 -0.007876456 0.004919785 3 6 0.014286522 -0.007813757 -0.004988664 4 6 0.000268879 0.000064986 0.000897273 5 6 0.000132038 -0.000303574 -0.000059990 6 1 0.000005136 0.000068567 0.000005607 7 1 0.000011090 0.000018142 -0.000060059 8 6 0.000027242 -0.000307843 0.000044890 9 1 -0.000000218 0.000064623 0.000044764 10 1 0.000042192 0.000014115 0.000046146 11 1 -0.000014698 0.000172960 -0.000473844 12 1 -0.000016219 0.000236295 0.000564436 13 6 -0.014023705 0.007894474 0.005671633 14 6 -0.013728564 0.008024162 -0.005499229 15 6 -0.000511324 0.000327173 -0.000840863 16 6 -0.000440498 0.000346297 0.000770444 17 8 -0.000043271 -0.000501645 -0.000283397 18 8 0.000248067 0.000005070 0.000768445 19 8 0.000250136 0.000020952 -0.000564090 20 1 -0.000505901 -0.000158035 -0.000120275 21 1 -0.000580857 -0.000163885 0.000124859 22 1 -0.000026363 -0.000059077 0.000108403 23 1 -0.000007327 -0.000058713 -0.000111208 ------------------------------------------------------------------- Cartesian Forces: Max 0.014286522 RMS 0.004099700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017086694 RMS 0.001935512 Search for a local minimum. Step number 27 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 19 20 21 22 23 24 25 26 27 DE= -2.28D-05 DEPred=-1.04D-05 R= 2.20D+00 SS= 1.41D+00 RLast= 7.12D-02 DXNew= 2.0237D+00 2.1360D-01 Trust test= 2.20D+00 RLast= 7.12D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 -1 -1 1 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.00112 0.00388 0.00972 0.01314 0.01378 Eigenvalues --- 0.01682 0.01789 0.02131 0.02334 0.02650 Eigenvalues --- 0.03132 0.03453 0.03623 0.04191 0.04298 Eigenvalues --- 0.04610 0.04822 0.04978 0.05156 0.05467 Eigenvalues --- 0.05617 0.06187 0.06777 0.07014 0.07985 Eigenvalues --- 0.08518 0.09204 0.09426 0.10495 0.10968 Eigenvalues --- 0.11846 0.12840 0.13370 0.13678 0.15154 Eigenvalues --- 0.16944 0.19535 0.19746 0.20591 0.25593 Eigenvalues --- 0.28950 0.29170 0.29760 0.30115 0.30617 Eigenvalues --- 0.31115 0.33928 0.35580 0.36366 0.38571 Eigenvalues --- 0.38822 0.39734 0.40222 0.40810 0.40878 Eigenvalues --- 0.45827 0.60860 0.71823 0.75547 0.85651 Eigenvalues --- 1.029741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.42821025D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76735 -0.59957 -0.91626 0.59227 0.15621 Iteration 1 RMS(Cart)= 0.00502325 RMS(Int)= 0.00001809 Iteration 2 RMS(Cart)= 0.00001243 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001514 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63330 -0.00065 -0.00099 -0.00098 -0.00197 2.63133 R2 2.59813 -0.00011 0.00053 0.00078 0.00129 2.59942 R3 2.02752 0.00000 0.00000 -0.00001 -0.00001 2.02751 R4 2.87406 -0.00039 -0.00069 0.00030 -0.00039 2.87368 R5 2.03081 -0.00058 -0.00038 -0.00002 -0.00040 2.03041 R6 4.15740 -0.01707 0.00000 0.00000 0.00000 4.15740 R7 2.63312 -0.00060 -0.00100 -0.00063 -0.00163 2.63149 R8 2.87464 -0.00043 -0.00121 0.00020 -0.00101 2.87363 R9 2.03061 -0.00049 -0.00020 -0.00004 -0.00025 2.03036 R10 4.15740 -0.01709 0.00000 0.00000 0.00000 4.15740 R11 2.02753 -0.00001 -0.00001 0.00000 -0.00001 2.02752 R12 2.03934 0.00003 -0.00003 -0.00009 -0.00012 2.03923 R13 2.04946 0.00002 0.00006 -0.00005 0.00001 2.04948 R14 2.94587 -0.00047 -0.00032 0.00035 0.00004 2.94590 R15 2.03912 0.00004 0.00006 -0.00002 0.00005 2.03917 R16 2.04951 -0.00001 0.00006 -0.00009 -0.00003 2.04948 R17 2.64119 0.00134 -0.00111 -0.00006 -0.00115 2.64004 R18 2.80027 -0.00014 -0.00016 -0.00011 -0.00027 2.80000 R19 2.01318 0.00013 -0.00001 0.00002 0.00001 2.01319 R20 2.80110 -0.00014 -0.00071 -0.00028 -0.00098 2.80012 R21 2.01324 0.00013 0.00011 -0.00013 -0.00002 2.01322 R22 2.63705 0.00005 -0.00006 0.00087 0.00080 2.63785 R23 2.25124 0.00078 0.00055 0.00002 0.00056 2.25180 R24 2.63793 -0.00025 0.00032 -0.00127 -0.00096 2.63697 R25 2.25138 0.00060 0.00027 0.00004 0.00031 2.25169 A1 2.07035 -0.00036 -0.00038 0.00014 -0.00023 2.07012 A2 2.09323 0.00030 0.00026 0.00045 0.00071 2.09394 A3 2.09734 0.00000 -0.00029 -0.00041 -0.00070 2.09664 A4 2.06393 0.00065 0.00112 0.00063 0.00175 2.06568 A5 2.08450 -0.00024 0.00078 0.00023 0.00100 2.08550 A6 1.67789 -0.00039 -0.00162 -0.00088 -0.00250 1.67539 A7 2.02274 -0.00031 -0.00101 -0.00053 -0.00154 2.02121 A8 1.74594 -0.00033 0.00062 -0.00032 0.00031 1.74625 A9 1.73397 0.00053 -0.00073 0.00056 -0.00018 1.73379 A10 2.06537 0.00064 0.00091 -0.00016 0.00077 2.06614 A11 2.08488 -0.00023 -0.00003 0.00021 0.00019 2.08507 A12 1.67588 -0.00042 -0.00095 0.00015 -0.00079 1.67509 A13 2.02189 -0.00031 -0.00055 -0.00001 -0.00055 2.02134 A14 1.74656 -0.00031 -0.00038 -0.00002 -0.00039 1.74617 A15 1.73345 0.00055 0.00063 -0.00023 0.00037 1.73382 A16 2.07032 -0.00036 0.00000 0.00005 0.00007 2.07039 A17 2.09750 0.00000 -0.00047 -0.00034 -0.00081 2.09669 A18 2.09307 0.00030 0.00019 0.00039 0.00058 2.09365 A19 1.94033 0.00015 0.00047 0.00031 0.00077 1.94110 A20 1.85456 0.00006 -0.00079 0.00025 -0.00055 1.85400 A21 1.95856 -0.00030 0.00014 0.00012 0.00029 1.95884 A22 1.85940 -0.00007 0.00009 -0.00040 -0.00031 1.85909 A23 1.94845 -0.00014 -0.00005 -0.00014 -0.00019 1.94826 A24 1.89676 0.00034 0.00009 -0.00015 -0.00007 1.89669 A25 1.95903 -0.00029 -0.00029 -0.00014 -0.00039 1.95865 A26 1.94131 0.00013 0.00025 -0.00013 0.00011 1.94142 A27 1.85423 0.00006 0.00004 -0.00011 -0.00009 1.85414 A28 1.94757 -0.00013 0.00000 0.00037 0.00037 1.94793 A29 1.89652 0.00035 0.00008 0.00020 0.00027 1.89679 A30 1.85937 -0.00008 -0.00007 -0.00022 -0.00029 1.85909 A31 1.87226 0.00085 0.00086 0.00008 0.00100 1.87326 A32 1.70106 -0.00032 -0.00019 0.00111 0.00090 1.70195 A33 1.65156 -0.00046 -0.00443 -0.00101 -0.00545 1.64611 A34 1.87847 -0.00023 -0.00042 0.00003 -0.00038 1.87808 A35 2.18663 -0.00013 -0.00026 -0.00021 -0.00049 2.18614 A36 2.06985 0.00033 0.00318 0.00020 0.00338 2.07323 A37 1.87497 0.00078 -0.00102 0.00007 -0.00089 1.87408 A38 1.70499 -0.00030 -0.00344 0.00025 -0.00321 1.70178 A39 1.64880 -0.00046 -0.00304 -0.00027 -0.00332 1.64548 A40 1.87681 -0.00013 0.00094 0.00001 0.00095 1.87775 A41 2.18674 -0.00015 -0.00014 -0.00054 -0.00072 2.18602 A42 2.06951 0.00028 0.00366 0.00058 0.00420 2.07371 A43 1.86475 0.00001 0.00005 -0.00021 -0.00015 1.86460 A44 2.28823 -0.00018 -0.00005 -0.00036 -0.00042 2.28781 A45 2.12971 0.00018 0.00004 0.00060 0.00063 2.13035 A46 1.86532 0.00003 -0.00063 0.00032 -0.00029 1.86503 A47 2.28779 -0.00009 0.00001 0.00067 0.00067 2.28847 A48 2.12958 0.00007 0.00063 -0.00098 -0.00036 2.12923 A49 1.92786 0.00031 -0.00009 0.00016 0.00007 1.92793 D1 -0.67176 -0.00012 0.00134 0.00088 0.00222 -0.66954 D2 2.98035 -0.00024 -0.00025 0.00033 0.00008 2.98043 D3 1.15867 -0.00057 0.00140 0.00015 0.00156 1.16024 D4 2.69455 0.00014 0.00337 0.00001 0.00338 2.69794 D5 0.06348 0.00002 0.00178 -0.00054 0.00124 0.06472 D6 -1.75819 -0.00031 0.00343 -0.00072 0.00272 -1.75547 D7 -0.00125 -0.00001 0.00062 0.00064 0.00127 0.00002 D8 -2.91743 0.00024 0.00195 0.00006 0.00201 -2.91542 D9 2.91508 -0.00024 -0.00135 0.00163 0.00029 2.91537 D10 -0.00111 0.00002 -0.00001 0.00105 0.00103 -0.00008 D11 2.83170 -0.00013 -0.00196 -0.00285 -0.00481 2.82690 D12 -1.43520 -0.00010 -0.00207 -0.00303 -0.00510 -1.44030 D13 0.63560 0.00018 -0.00237 -0.00300 -0.00537 0.63022 D14 -0.80265 -0.00001 0.00006 -0.00212 -0.00205 -0.80470 D15 1.21363 0.00002 -0.00004 -0.00230 -0.00234 1.21129 D16 -2.99876 0.00030 -0.00035 -0.00226 -0.00262 -3.00137 D17 1.04080 0.00032 -0.00076 -0.00181 -0.00258 1.03822 D18 3.05708 0.00035 -0.00086 -0.00200 -0.00287 3.05421 D19 -1.15530 0.00063 -0.00117 -0.00196 -0.00315 -1.15845 D20 -0.99560 -0.00030 -0.00415 -0.00291 -0.00706 -1.00267 D21 -2.93574 -0.00025 -0.00358 -0.00303 -0.00661 -2.94234 D22 1.25921 -0.00040 -0.00608 -0.00362 -0.00972 1.24949 D23 1.10172 0.00019 -0.00328 -0.00257 -0.00584 1.09588 D24 -0.83841 0.00024 -0.00271 -0.00269 -0.00538 -0.84379 D25 -2.92666 0.00009 -0.00521 -0.00327 -0.00849 -2.93515 D26 -3.11160 -0.00007 -0.00437 -0.00305 -0.00742 -3.11902 D27 1.23145 -0.00003 -0.00380 -0.00317 -0.00696 1.22449 D28 -0.85679 -0.00017 -0.00630 -0.00375 -0.01008 -0.86687 D29 0.66997 0.00015 -0.00116 -0.00008 -0.00123 0.66874 D30 -2.69644 -0.00014 -0.00258 0.00040 -0.00216 -2.69860 D31 -2.98031 0.00027 -0.00052 0.00002 -0.00052 -2.98083 D32 -0.06354 -0.00002 -0.00194 0.00050 -0.00144 -0.06498 D33 -1.16037 0.00060 -0.00038 -0.00011 -0.00051 -1.16089 D34 1.75640 0.00031 -0.00180 0.00037 -0.00144 1.75496 D35 -0.62534 -0.00018 -0.00020 -0.00203 -0.00222 -0.62757 D36 -2.82141 0.00012 -0.00017 -0.00231 -0.00250 -2.82391 D37 1.44523 0.00011 -0.00023 -0.00193 -0.00217 1.44306 D38 3.00692 -0.00031 -0.00093 -0.00219 -0.00311 3.00381 D39 0.81086 -0.00001 -0.00091 -0.00248 -0.00339 0.80747 D40 -1.20569 -0.00001 -0.00097 -0.00209 -0.00305 -1.20875 D41 1.16400 -0.00068 -0.00128 -0.00191 -0.00315 1.16085 D42 -1.03207 -0.00037 -0.00125 -0.00219 -0.00343 -1.03549 D43 -3.04862 -0.00038 -0.00131 -0.00181 -0.00309 -3.05171 D44 1.00993 0.00031 -0.00262 -0.00284 -0.00546 1.00447 D45 2.94963 0.00017 -0.00292 -0.00236 -0.00527 2.94436 D46 -1.24508 0.00036 -0.00058 -0.00216 -0.00274 -1.24782 D47 -1.08850 -0.00017 -0.00325 -0.00271 -0.00597 -1.09447 D48 0.85119 -0.00031 -0.00354 -0.00223 -0.00577 0.84542 D49 2.93967 -0.00012 -0.00120 -0.00204 -0.00324 2.93643 D50 3.12569 0.00009 -0.00275 -0.00263 -0.00539 3.12031 D51 -1.21780 -0.00006 -0.00305 -0.00215 -0.00519 -1.22299 D52 0.87068 0.00014 -0.00070 -0.00196 -0.00266 0.86802 D53 -0.00677 0.00001 0.00180 0.00335 0.00515 -0.00162 D54 2.18588 -0.00015 0.00191 0.00337 0.00528 2.19116 D55 -2.05225 -0.00012 0.00187 0.00344 0.00531 -2.04693 D56 -2.19845 0.00015 0.00110 0.00297 0.00405 -2.19440 D57 -0.00580 -0.00001 0.00121 0.00298 0.00418 -0.00161 D58 2.03926 0.00003 0.00117 0.00306 0.00422 2.04348 D59 2.03897 0.00012 0.00096 0.00363 0.00459 2.04356 D60 -2.05156 -0.00005 0.00107 0.00364 0.00472 -2.04684 D61 -0.00650 -0.00001 0.00103 0.00372 0.00476 -0.00175 D62 -0.00795 -0.00004 0.00367 0.00321 0.00688 -0.00107 D63 1.81164 -0.00011 -0.00022 0.00352 0.00329 1.81493 D64 -1.90686 0.00000 0.00872 0.00383 0.01253 -1.89433 D65 -1.82270 0.00006 0.00370 0.00191 0.00562 -1.81708 D66 -0.00310 -0.00001 -0.00019 0.00222 0.00203 -0.00107 D67 2.56158 0.00010 0.00875 0.00254 0.01127 2.57285 D68 1.89231 -0.00001 -0.00172 0.00180 0.00009 1.89240 D69 -2.57128 -0.00008 -0.00561 0.00210 -0.00350 -2.57478 D70 -0.00660 0.00003 0.00333 0.00242 0.00574 -0.00086 D71 -1.84714 -0.00071 -0.00016 -0.00349 -0.00370 -1.85084 D72 1.26045 -0.00047 0.00119 -0.00263 -0.00147 1.25898 D73 0.08746 0.00003 0.00059 -0.00296 -0.00237 0.08510 D74 -3.08813 0.00027 0.00194 -0.00210 -0.00014 -3.08827 D75 2.70042 -0.00006 0.00437 -0.00301 0.00137 2.70179 D76 -0.47517 0.00017 0.00572 -0.00214 0.00359 -0.47158 D77 1.85631 0.00066 -0.00243 -0.00062 -0.00300 1.85331 D78 -1.25136 0.00044 -0.00257 -0.00136 -0.00389 -1.25525 D79 -0.08232 -0.00003 -0.00025 -0.00079 -0.00104 -0.08337 D80 3.09319 -0.00025 -0.00040 -0.00153 -0.00192 3.09127 D81 -2.69228 0.00002 -0.00707 -0.00066 -0.00777 -2.70005 D82 0.48324 -0.00020 -0.00722 -0.00140 -0.00865 0.47458 D83 -0.14313 -0.00009 -0.00076 0.00250 0.00172 -0.14141 D84 3.02868 -0.00029 -0.00196 0.00175 -0.00024 3.02845 D85 0.14130 0.00008 0.00060 -0.00112 -0.00052 0.14078 D86 -3.03045 0.00028 0.00071 -0.00043 0.00029 -3.03016 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.019165 0.001800 NO RMS Displacement 0.005024 0.001200 NO Predicted change in Energy=-6.320926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300980 -0.837412 -0.686262 2 6 0 -1.433366 0.023533 -1.353277 3 6 0 -1.426999 0.017808 1.356124 4 6 0 -2.297700 -0.840289 0.689285 5 6 0 -1.207898 1.412000 -0.775520 6 1 0 -0.311382 1.860412 -1.175108 7 1 0 -2.036818 2.021346 -1.118750 8 6 0 -1.202927 1.408548 0.783373 9 1 0 -0.303068 1.853795 1.178876 10 1 0 -2.028539 2.017779 1.134684 11 1 0 -1.303847 -0.075732 2.419358 12 1 0 -1.314497 -0.065250 -2.417430 13 6 0 0.422490 -0.972601 0.693943 14 6 0 0.419509 -0.968492 -0.703095 15 6 0 1.372970 0.071532 1.143165 16 6 0 1.367101 0.079447 -1.149763 17 8 0 1.816237 0.734547 -0.002451 18 8 0 1.730140 0.387812 2.235095 19 8 0 1.717941 0.405099 -2.240926 20 1 0 0.277082 -1.831868 1.306684 21 1 0 0.272200 -1.824355 -1.320163 22 1 0 -2.798904 -1.620164 -1.225256 23 1 0 -2.793104 -1.625238 1.227415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392440 0.000000 3 C 2.380459 2.709414 0.000000 4 C 1.375554 2.380193 1.392524 0.000000 5 C 2.502528 1.520683 2.556498 2.899332 0.000000 6 H 3.387584 2.159796 3.323692 3.836040 1.079113 7 H 2.903330 2.100098 3.242074 3.394997 1.084536 8 C 2.899979 2.556685 1.520661 2.502927 1.558905 9 H 3.835751 3.322534 2.159973 3.387675 2.198537 10 H 3.397379 3.243639 2.100184 2.905061 2.165479 11 H 3.349522 3.776162 1.074422 2.136689 3.525592 12 H 2.136896 1.074446 3.776144 3.349485 2.211221 13 C 3.056227 2.937277 2.200000 2.723410 3.240958 14 C 2.723697 2.200000 2.936454 3.055877 2.884517 15 C 4.203675 3.756335 2.808569 3.809362 3.484119 16 C 3.809236 2.808409 3.753699 4.202234 2.923418 17 O 4.459835 3.590292 3.588596 4.459045 3.194053 18 O 5.126931 4.797592 3.298033 4.485672 4.329531 19 O 4.484700 3.296096 4.793684 5.124695 3.423711 20 H 3.406931 3.666543 2.515479 2.827350 4.130789 21 H 2.827922 2.514905 3.666518 3.407441 3.600183 22 H 1.072914 2.140753 3.350910 2.127177 3.453633 23 H 2.127208 3.350717 2.140656 1.072919 3.968557 6 7 8 9 10 6 H 0.000000 7 H 1.733841 0.000000 8 C 2.198791 2.165402 0.000000 9 H 2.354008 2.883236 1.079080 0.000000 10 H 2.882452 2.253452 1.084536 1.733809 0.000000 11 H 4.201646 4.177702 2.211271 2.502684 2.560929 12 H 2.501555 2.561680 3.525573 4.199897 4.179280 13 C 3.472446 4.277589 2.884414 2.958058 3.891551 14 C 2.959678 3.891715 3.239167 3.468319 4.276469 15 C 3.378095 4.532625 2.924433 2.446802 3.918956 16 C 2.447403 3.919005 3.479736 3.370509 4.528377 17 O 2.677585 4.212839 3.191732 2.672023 4.209759 18 O 4.238614 5.301574 3.428160 2.720044 4.242095 19 O 2.715153 4.239074 4.322588 4.228267 5.294487 20 H 4.487596 5.107262 3.600636 3.733232 4.490574 21 H 3.733513 4.490162 4.129470 4.483851 5.107022 22 H 4.278398 3.721923 3.969235 4.906877 4.404249 23 H 4.907221 4.401595 3.453939 4.278587 3.723538 11 12 13 14 15 11 H 0.000000 12 H 4.836810 0.000000 13 C 2.600321 3.677097 0.000000 14 C 3.676505 2.600301 1.397047 0.000000 15 C 2.969125 4.463073 1.481697 2.323663 0.000000 16 C 4.460568 2.969660 2.323434 1.481762 2.292950 17 O 4.031952 4.034017 2.311244 2.311296 1.395891 18 O 3.074721 5.578626 2.436355 3.491457 1.191602 19 O 5.575002 3.073769 3.491375 2.436719 3.417945 20 H 2.611779 4.418494 1.065334 2.192012 2.202417 21 H 4.418781 2.610757 2.191961 1.065352 3.297585 22 H 4.231273 2.458149 3.805265 3.324983 5.086824 23 H 2.457556 4.231399 3.324240 3.805137 4.499144 16 17 18 19 20 16 C 0.000000 17 O 1.395423 0.000000 18 O 3.418209 2.265888 0.000000 19 O 1.191543 2.264723 4.476071 0.000000 20 H 3.297787 3.266393 2.810749 4.434595 0.000000 21 H 2.202795 3.266251 4.433862 2.812193 2.626863 22 H 4.499997 5.323480 6.043032 5.053232 3.989640 23 H 5.085689 5.322329 5.052477 6.041621 3.078152 21 22 23 21 H 0.000000 22 H 3.079348 0.000000 23 H 3.990726 2.452684 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 -2.317077 -0.682613 0.651232 2 6 0 -1.347498 -1.352909 -0.090057 3 6 0 -1.341807 1.356494 -0.095408 4 6 0 -2.314137 0.692935 0.648491 5 6 0 -0.948088 -0.781065 -1.441332 6 1 0 -0.002042 -1.182132 -1.770919 7 1 0 -1.693231 -1.127363 -2.149186 8 6 0 -0.943536 0.777831 -1.444089 9 1 0 0.005454 1.171863 -1.773587 10 1 0 -1.685387 1.126069 -2.154445 11 1 0 -1.231446 2.420187 0.008320 12 1 0 -1.240861 -2.416605 0.017706 13 6 0 0.367431 0.699571 1.124001 14 6 0 0.364943 -0.697473 1.125652 15 6 0 1.442436 1.144750 0.206612 16 6 0 1.437532 -1.148194 0.208034 17 8 0 1.966013 -0.003502 -0.389957 18 8 0 1.836805 2.235482 -0.066687 19 8 0 1.826727 -2.240578 -0.065823 20 1 0 0.114459 1.315959 1.955270 21 1 0 0.110472 -1.310898 1.958676 22 1 0 -2.910087 -1.218464 1.367016 23 1 0 -2.904886 1.234209 1.362068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075671 0.8988165 0.6848037 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1623130025 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605351736 A.U. after 12 cycles Convg = 0.3381D-08 -V/T = 2.0021 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 0.000051879 -0.000114401 -0.000511111 2 6 0.013983621 -0.007450241 0.004555738 3 6 0.013924829 -0.007538059 -0.004648651 4 6 0.000017849 -0.000029757 0.000577671 5 6 0.000005699 -0.000141537 0.000102988 6 1 0.000019666 0.000039395 -0.000021056 7 1 0.000011291 0.000045098 -0.000035651 8 6 0.000003934 -0.000163194 -0.000145275 9 1 0.000019716 0.000040049 0.000050914 10 1 0.000010248 0.000041671 0.000017636 11 1 0.000029623 0.000083933 -0.000367095 12 1 0.000000287 0.000067827 0.000389786 13 6 -0.013859217 0.007647051 0.005315360 14 6 -0.013810795 0.007674391 -0.005272837 15 6 -0.000032405 0.000097479 -0.000300478 16 6 -0.000062726 0.000188801 0.000232058 17 8 -0.000111443 -0.000376316 0.000387554 18 8 0.000060904 0.000069010 0.000090144 19 8 0.000048022 -0.000086024 -0.000395350 20 1 -0.000153829 -0.000031368 -0.000039594 21 1 -0.000144455 -0.000004460 0.000026461 22 1 -0.000000554 -0.000032684 0.000040122 23 1 -0.000012143 -0.000026664 -0.000049335 ------------------------------------------------------------------- Cartesian Forces: Max 0.013983621 RMS 0.003996589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016355747 RMS 0.001850207 Search for a local minimum. Step number 28 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 20 21 22 23 24 25 26 27 28 DE= -1.36D-05 DEPred=-6.32D-06 R= 2.15D+00 SS= 1.41D+00 RLast= 4.39D-02 DXNew= 2.0237D+00 1.3157D-01 Trust test= 2.15D+00 RLast= 4.39D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 -1 -1 ITU= 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00113 0.00385 0.00992 0.01314 0.01429 Eigenvalues --- 0.01654 0.01726 0.02130 0.02250 0.02400 Eigenvalues --- 0.03144 0.03448 0.03621 0.04181 0.04336 Eigenvalues --- 0.04510 0.04747 0.04920 0.05003 0.05157 Eigenvalues --- 0.05610 0.06029 0.06674 0.07138 0.07970 Eigenvalues --- 0.08528 0.09376 0.09609 0.10454 0.10962 Eigenvalues --- 0.11939 0.12497 0.13412 0.13774 0.15285 Eigenvalues --- 0.18121 0.18976 0.19919 0.20666 0.25671 Eigenvalues --- 0.28944 0.29171 0.29688 0.30079 0.30680 Eigenvalues --- 0.31059 0.34106 0.34449 0.36254 0.38643 Eigenvalues --- 0.38937 0.39705 0.40609 0.40809 0.40968 Eigenvalues --- 0.45574 0.58040 0.71831 0.74397 0.83719 Eigenvalues --- 1.005641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.92122704D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93266 0.56318 -0.79306 -0.08382 0.38104 Iteration 1 RMS(Cart)= 0.00109555 RMS(Int)= 0.00001485 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001483 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63133 -0.00026 -0.00031 -0.00007 -0.00039 2.63094 R2 2.59942 -0.00021 0.00045 0.00052 0.00096 2.60038 R3 2.02751 0.00000 0.00000 0.00000 0.00000 2.02751 R4 2.87368 -0.00025 -0.00055 0.00014 -0.00041 2.87327 R5 2.03041 -0.00039 -0.00057 -0.00010 -0.00067 2.02974 R6 4.15740 -0.01635 0.00000 0.00000 0.00000 4.15740 R7 2.63149 -0.00033 -0.00031 -0.00022 -0.00054 2.63095 R8 2.87363 -0.00024 -0.00060 0.00016 -0.00044 2.87319 R9 2.03036 -0.00037 -0.00047 -0.00013 -0.00060 2.02977 R10 4.15740 -0.01636 0.00000 0.00000 0.00000 4.15740 R11 2.02752 0.00000 -0.00001 0.00000 -0.00001 2.02752 R12 2.03923 0.00004 0.00012 0.00003 0.00015 2.03937 R13 2.04948 0.00003 0.00009 0.00003 0.00012 2.04960 R14 2.94590 -0.00056 -0.00019 -0.00021 -0.00040 2.94550 R15 2.03917 0.00005 0.00014 0.00003 0.00017 2.03934 R16 2.04948 0.00002 0.00009 0.00001 0.00010 2.04957 R17 2.64004 0.00139 -0.00042 0.00018 -0.00023 2.63981 R18 2.80000 -0.00009 -0.00011 -0.00006 -0.00017 2.79983 R19 2.01319 0.00002 0.00002 -0.00006 -0.00004 2.01315 R20 2.80012 -0.00010 -0.00022 -0.00010 -0.00032 2.79981 R21 2.01322 0.00001 0.00005 -0.00007 -0.00002 2.01320 R22 2.63785 -0.00022 -0.00013 -0.00106 -0.00119 2.63666 R23 2.25180 0.00012 0.00017 0.00007 0.00024 2.25204 R24 2.63697 0.00014 0.00055 -0.00014 0.00041 2.63738 R25 2.25169 0.00035 0.00008 0.00015 0.00022 2.25191 A1 2.07012 -0.00034 -0.00012 0.00008 -0.00004 2.07008 A2 2.09394 0.00022 0.00038 -0.00014 0.00023 2.09417 A3 2.09664 0.00006 -0.00038 0.00003 -0.00035 2.09629 A4 2.06568 0.00055 0.00039 0.00039 0.00078 2.06646 A5 2.08550 -0.00023 0.00044 -0.00006 0.00038 2.08589 A6 1.67539 -0.00032 -0.00046 -0.00026 -0.00071 1.67468 A7 2.02121 -0.00024 -0.00032 -0.00002 -0.00034 2.02086 A8 1.74625 -0.00032 -0.00020 -0.00018 -0.00037 1.74588 A9 1.73379 0.00049 -0.00035 -0.00019 -0.00055 1.73323 A10 2.06614 0.00056 0.00078 -0.00024 0.00055 2.06670 A11 2.08507 -0.00023 0.00034 0.00017 0.00052 2.08559 A12 1.67509 -0.00031 -0.00088 0.00018 -0.00069 1.67440 A13 2.02134 -0.00025 -0.00046 0.00008 -0.00038 2.02097 A14 1.74617 -0.00034 -0.00058 0.00015 -0.00042 1.74576 A15 1.73382 0.00050 0.00010 -0.00036 -0.00028 1.73354 A16 2.07039 -0.00036 0.00001 -0.00020 -0.00017 2.07022 A17 2.09669 0.00006 -0.00043 0.00003 -0.00041 2.09628 A18 2.09365 0.00024 0.00024 0.00019 0.00042 2.09407 A19 1.94110 0.00010 -0.00004 0.00005 0.00000 1.94111 A20 1.85400 0.00009 -0.00012 0.00017 0.00003 1.85404 A21 1.95884 -0.00027 0.00004 0.00001 0.00009 1.95893 A22 1.85909 -0.00007 -0.00004 -0.00030 -0.00034 1.85876 A23 1.94826 -0.00014 0.00004 0.00000 0.00004 1.94830 A24 1.89669 0.00032 0.00010 0.00006 0.00015 1.89684 A25 1.95865 -0.00024 0.00010 0.00006 0.00020 1.95884 A26 1.94142 0.00009 -0.00002 -0.00014 -0.00017 1.94125 A27 1.85414 0.00007 0.00024 -0.00011 0.00012 1.85426 A28 1.94793 -0.00014 -0.00007 0.00020 0.00013 1.94806 A29 1.89679 0.00031 -0.00005 0.00017 0.00011 1.89691 A30 1.85909 -0.00006 -0.00021 -0.00020 -0.00041 1.85868 A31 1.87326 0.00081 0.00001 0.00041 0.00048 1.87374 A32 1.70195 -0.00025 -0.00013 0.00076 0.00060 1.70256 A33 1.64611 -0.00041 -0.00153 -0.00082 -0.00238 1.64373 A34 1.87808 -0.00019 0.00006 -0.00024 -0.00018 1.87790 A35 2.18614 -0.00005 -0.00034 -0.00006 -0.00043 2.18572 A36 2.07323 0.00017 0.00138 0.00019 0.00157 2.07480 A37 1.87408 0.00077 -0.00005 -0.00043 -0.00042 1.87367 A38 1.70178 -0.00024 0.00028 0.00011 0.00036 1.70214 A39 1.64548 -0.00039 -0.00249 0.00050 -0.00200 1.64348 A40 1.87775 -0.00015 0.00029 0.00001 0.00032 1.87807 A41 2.18602 -0.00006 -0.00019 -0.00002 -0.00023 2.18579 A42 2.07371 0.00015 0.00141 -0.00013 0.00126 2.07497 A43 1.86460 0.00005 -0.00008 0.00019 0.00013 1.86472 A44 2.28781 0.00002 -0.00011 0.00060 0.00049 2.28830 A45 2.13035 -0.00007 0.00019 -0.00080 -0.00061 2.12973 A46 1.86503 -0.00006 -0.00031 -0.00023 -0.00054 1.86449 A47 2.28847 -0.00019 -0.00025 -0.00019 -0.00044 2.28803 A48 2.12923 0.00025 0.00057 0.00044 0.00101 2.13023 A49 1.92793 0.00032 0.00007 0.00034 0.00042 1.92835 D1 -0.66954 -0.00017 0.00098 0.00040 0.00138 -0.66816 D2 2.98043 -0.00027 -0.00001 -0.00026 -0.00027 2.98016 D3 1.16024 -0.00060 0.00057 0.00013 0.00073 1.16096 D4 2.69794 0.00011 0.00163 0.00058 0.00220 2.70014 D5 0.06472 0.00001 0.00064 -0.00009 0.00056 0.06527 D6 -1.75547 -0.00032 0.00122 0.00031 0.00155 -1.75392 D7 0.00002 -0.00001 -0.00061 0.00058 -0.00003 -0.00001 D8 -2.91542 0.00026 0.00025 0.00047 0.00071 -2.91472 D9 2.91537 -0.00027 -0.00116 0.00038 -0.00077 2.91459 D10 -0.00008 0.00000 -0.00031 0.00027 -0.00004 -0.00012 D11 2.82690 -0.00009 0.00067 -0.00223 -0.00156 2.82534 D12 -1.44030 -0.00007 0.00054 -0.00247 -0.00193 -1.44223 D13 0.63022 0.00022 0.00061 -0.00229 -0.00168 0.62854 D14 -0.80470 0.00000 0.00183 -0.00161 0.00022 -0.80448 D15 1.21129 0.00002 0.00170 -0.00185 -0.00015 1.21114 D16 -3.00137 0.00031 0.00177 -0.00166 0.00010 -3.00127 D17 1.03822 0.00031 0.00122 -0.00194 -0.00073 1.03749 D18 3.05421 0.00033 0.00108 -0.00218 -0.00111 3.05310 D19 -1.15845 0.00062 0.00116 -0.00199 -0.00085 -1.15930 D20 -1.00267 -0.00026 0.00095 -0.00179 -0.00084 -1.00351 D21 -2.94234 -0.00020 0.00051 -0.00173 -0.00122 -2.94356 D22 1.24949 -0.00024 -0.00044 -0.00172 -0.00217 1.24732 D23 1.09588 0.00016 0.00118 -0.00149 -0.00031 1.09557 D24 -0.84379 0.00022 0.00074 -0.00144 -0.00068 -0.84448 D25 -2.93515 0.00018 -0.00021 -0.00142 -0.00164 -2.93678 D26 -3.11902 -0.00005 0.00069 -0.00162 -0.00094 -3.11996 D27 1.22449 0.00001 0.00024 -0.00157 -0.00131 1.22318 D28 -0.86687 -0.00002 -0.00070 -0.00155 -0.00227 -0.86913 D29 0.66874 0.00018 -0.00115 0.00023 -0.00092 0.66782 D30 -2.69860 -0.00011 -0.00210 0.00032 -0.00176 -2.70036 D31 -2.98083 0.00028 0.00019 0.00028 0.00045 -2.98038 D32 -0.06498 -0.00001 -0.00075 0.00036 -0.00039 -0.06537 D33 -1.16089 0.00063 -0.00015 0.00001 -0.00017 -1.16106 D34 1.75496 0.00033 -0.00109 0.00010 -0.00101 1.75394 D35 -0.62757 -0.00023 0.00247 -0.00220 0.00027 -0.62729 D36 -2.82391 0.00007 0.00250 -0.00240 0.00008 -2.82382 D37 1.44306 0.00006 0.00262 -0.00202 0.00059 1.44365 D38 3.00381 -0.00032 0.00097 -0.00227 -0.00129 3.00252 D39 0.80747 -0.00002 0.00100 -0.00247 -0.00148 0.80599 D40 -1.20875 -0.00003 0.00112 -0.00210 -0.00098 -1.20972 D41 1.16085 -0.00063 0.00132 -0.00197 -0.00062 1.16023 D42 -1.03549 -0.00033 0.00135 -0.00217 -0.00081 -1.03630 D43 -3.05171 -0.00034 0.00147 -0.00179 -0.00030 -3.05201 D44 1.00447 0.00028 0.00158 -0.00160 -0.00002 1.00445 D45 2.94436 0.00019 0.00159 -0.00146 0.00014 2.94450 D46 -1.24782 0.00025 0.00267 -0.00130 0.00138 -1.24644 D47 -1.09447 -0.00014 0.00112 -0.00144 -0.00032 -1.09479 D48 0.84542 -0.00023 0.00114 -0.00130 -0.00016 0.84526 D49 2.93643 -0.00017 0.00222 -0.00114 0.00108 2.93751 D50 3.12031 0.00007 0.00174 -0.00146 0.00027 3.12058 D51 -1.22299 -0.00001 0.00175 -0.00132 0.00044 -1.22255 D52 0.86802 0.00004 0.00283 -0.00116 0.00168 0.86969 D53 -0.00162 -0.00001 -0.00207 0.00291 0.00084 -0.00078 D54 2.19116 -0.00019 -0.00207 0.00293 0.00087 2.19203 D55 -2.04693 -0.00015 -0.00240 0.00291 0.00051 -2.04642 D56 -2.19440 0.00018 -0.00209 0.00284 0.00074 -2.19366 D57 -0.00161 0.00000 -0.00209 0.00286 0.00077 -0.00085 D58 2.04348 0.00003 -0.00241 0.00283 0.00041 2.04389 D59 2.04356 0.00014 -0.00213 0.00317 0.00103 2.04460 D60 -2.04684 -0.00004 -0.00214 0.00319 0.00106 -2.04578 D61 -0.00175 0.00000 -0.00246 0.00316 0.00070 -0.00104 D62 -0.00107 0.00000 -0.00150 0.00201 0.00051 -0.00056 D63 1.81493 -0.00002 -0.00109 0.00197 0.00088 1.81581 D64 -1.89433 -0.00010 0.00201 0.00171 0.00370 -1.89063 D65 -1.81708 0.00003 -0.00138 0.00109 -0.00029 -1.81736 D66 -0.00107 0.00001 -0.00097 0.00105 0.00008 -0.00099 D67 2.57285 -0.00007 0.00213 0.00079 0.00290 2.57575 D68 1.89240 0.00010 -0.00377 0.00122 -0.00252 1.88987 D69 -2.57478 0.00008 -0.00335 0.00118 -0.00216 -2.57694 D70 -0.00086 0.00000 -0.00025 0.00092 0.00066 -0.00020 D71 -1.85084 -0.00065 0.00060 -0.00184 -0.00129 -1.85213 D72 1.25898 -0.00052 0.00073 -0.00202 -0.00133 1.25764 D73 0.08510 0.00007 0.00058 -0.00116 -0.00058 0.08452 D74 -3.08827 0.00020 0.00071 -0.00135 -0.00062 -3.08890 D75 2.70179 -0.00007 0.00215 -0.00137 0.00078 2.70257 D76 -0.47158 0.00006 0.00228 -0.00155 0.00074 -0.47084 D77 1.85331 0.00063 0.00119 -0.00095 0.00029 1.85359 D78 -1.25525 0.00046 0.00078 -0.00169 -0.00087 -1.25612 D79 -0.08337 -0.00007 0.00104 -0.00053 0.00051 -0.08285 D80 3.09127 -0.00023 0.00063 -0.00127 -0.00065 3.09062 D81 -2.70005 0.00007 -0.00122 -0.00033 -0.00155 -2.70160 D82 0.47458 -0.00009 -0.00163 -0.00107 -0.00271 0.47187 D83 -0.14141 -0.00016 0.00010 0.00080 0.00088 -0.14052 D84 3.02845 -0.00028 -0.00001 0.00093 0.00090 3.02935 D85 0.14078 0.00015 -0.00070 -0.00019 -0.00087 0.13991 D86 -3.03016 0.00029 -0.00035 0.00046 0.00013 -3.03003 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.005590 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-2.493296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300279 -0.837767 -0.686481 2 6 0 -1.433565 0.024092 -1.353050 3 6 0 -1.427604 0.017875 1.356366 4 6 0 -2.297225 -0.840890 0.689572 5 6 0 -1.207536 1.412079 -0.774930 6 1 0 -0.310479 1.860057 -1.173998 7 1 0 -2.035733 2.022196 -1.118737 8 6 0 -1.203482 1.408410 0.783754 9 1 0 -0.303911 1.853789 1.180012 10 1 0 -2.029210 2.017732 1.134796 11 1 0 -1.303764 -0.075430 2.419222 12 1 0 -1.313981 -0.064166 -2.416808 13 6 0 0.422089 -0.971849 0.693730 14 6 0 0.419323 -0.968120 -0.703190 15 6 0 1.372928 0.072008 1.142528 16 6 0 1.367297 0.079006 -1.150398 17 8 0 1.816987 0.733676 -0.002793 18 8 0 1.730157 0.389396 2.234256 19 8 0 1.718390 0.403214 -2.242039 20 1 0 0.274270 -1.830799 1.306306 21 1 0 0.269242 -1.823796 -1.319832 22 1 0 -2.796811 -1.621470 -1.225379 23 1 0 -2.791464 -1.626986 1.227093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392232 0.000000 3 C 2.380527 2.709429 0.000000 4 C 1.376060 2.380422 1.392240 0.000000 5 C 2.502743 1.520467 2.556298 2.899666 0.000000 6 H 3.387512 2.159664 3.323304 3.836036 1.079190 7 H 2.904517 2.099982 3.242416 3.396413 1.084599 8 C 2.899977 2.556404 1.520429 2.502897 1.558693 9 H 3.835851 3.322696 2.159714 3.387496 2.198509 10 H 3.397706 3.243265 2.100108 2.905474 2.165414 11 H 3.349566 3.775816 1.074107 2.136489 3.524847 12 H 2.136651 1.074092 3.775776 3.349578 2.210519 13 C 3.055200 2.936777 2.200001 2.722469 3.239715 14 C 2.722775 2.199999 2.936851 3.055422 2.883950 15 C 4.203024 3.755876 2.809205 3.809013 3.482992 16 C 3.808780 2.808720 3.754873 4.202430 2.923666 17 O 4.459680 3.590654 3.589854 4.459302 3.194396 18 O 5.126505 4.797015 3.298511 4.485472 4.327947 19 O 4.484362 3.296795 4.795235 5.125164 3.425093 20 H 3.403765 3.664627 2.513259 2.823627 4.128383 21 H 2.824151 2.513036 3.665115 3.404492 3.598428 22 H 1.072914 2.140704 3.350759 2.127423 3.454145 23 H 2.127415 3.350684 2.140653 1.072915 3.968985 6 7 8 9 10 6 H 0.000000 7 H 1.733737 0.000000 8 C 2.198689 2.165375 0.000000 9 H 2.354027 2.883022 1.079171 0.000000 10 H 2.882608 2.253548 1.084588 1.733660 0.000000 11 H 4.200471 4.177675 2.210564 2.501446 2.560732 12 H 2.500845 2.561019 3.524810 4.199512 4.178486 13 C 3.470556 4.276708 2.883786 2.957664 3.891144 14 C 2.958523 3.891268 3.239196 3.468816 4.276543 15 C 3.375985 4.531614 2.924479 2.447026 3.919240 16 C 2.446964 3.918877 3.480971 3.372477 4.529572 17 O 2.677045 4.212964 3.193299 2.674302 4.211430 18 O 4.235946 5.300050 3.427621 2.719064 4.241831 19 O 2.716508 4.239852 4.324717 4.231347 5.296621 20 H 4.485115 5.105146 3.598511 3.731813 4.488499 21 H 3.732040 4.488318 4.128092 4.483565 5.105430 22 H 4.278495 3.723830 3.969317 4.906921 4.404932 23 H 4.907138 4.403474 3.454253 4.278543 3.724718 11 12 13 14 15 11 H 0.000000 12 H 4.836054 0.000000 13 C 2.599896 3.676041 0.000000 14 C 3.676327 2.599608 1.396927 0.000000 15 C 2.969237 4.461714 1.481604 2.323339 0.000000 16 C 4.461009 2.968761 2.323472 1.481595 2.292943 17 O 4.032357 4.033235 2.310780 2.310873 1.395261 18 O 3.074891 5.577176 2.436648 3.491379 1.191730 19 O 5.575829 3.073152 3.491408 2.436430 3.418235 20 H 2.609616 4.416459 1.065314 2.191649 2.203304 21 H 4.417200 2.608880 2.191713 1.065342 3.297789 22 H 4.231140 2.458350 3.803459 3.323110 5.085427 23 H 2.457997 4.231239 3.322740 3.803846 4.498432 16 17 18 19 20 16 C 0.000000 17 O 1.395641 0.000000 18 O 3.418171 2.265051 0.000000 19 O 1.191662 2.265646 4.476332 0.000000 20 H 3.298099 3.266535 2.812466 4.434754 0.000000 21 H 2.203426 3.266615 4.434415 2.812484 2.626152 22 H 4.498559 5.322458 6.042028 5.051731 3.985572 23 H 5.085092 5.321952 5.052250 6.041140 3.073522 21 22 23 21 H 0.000000 22 H 3.074173 0.000000 23 H 3.986663 2.452484 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 -2.315852 -0.685517 0.650907 2 6 0 -1.346370 -1.353742 -0.091984 3 6 0 -1.343790 1.355685 -0.094411 4 6 0 -2.314512 0.690542 0.649644 5 6 0 -0.946976 -0.779902 -1.442174 6 1 0 -0.000046 -1.179220 -1.771598 7 1 0 -1.690940 -1.126857 -2.151042 8 6 0 -0.944884 0.778789 -1.443399 9 1 0 0.003463 1.174805 -1.772671 10 1 0 -1.687153 1.126686 -2.153565 11 1 0 -1.233760 2.419012 0.010153 12 1 0 -1.237922 -2.417039 0.014373 13 6 0 0.366335 0.698856 1.123805 14 6 0 0.365376 -0.698071 1.124576 15 6 0 1.441259 1.145504 0.207183 16 6 0 1.438714 -1.147438 0.207440 17 8 0 1.966593 -0.001387 -0.388987 18 8 0 1.834770 2.236666 -0.066191 19 8 0 1.829055 -2.239662 -0.065941 20 1 0 0.110381 1.314063 1.955010 21 1 0 0.108749 -1.312088 1.956489 22 1 0 -2.907103 -1.222502 1.367297 23 1 0 -2.904803 1.229980 1.364983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075933 0.8988406 0.6847798 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1857802421 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605354413 A.U. after 10 cycles Convg = 0.9639D-08 -V/T = 2.0021 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 0.000033883 -0.000030334 -0.000237427 2 6 0.013808166 -0.007431737 0.004696310 3 6 0.013791596 -0.007450438 -0.004774254 4 6 -0.000004909 -0.000009732 0.000232331 5 6 -0.000022017 -0.000008537 0.000037684 6 1 -0.000016457 0.000011318 -0.000000578 7 1 0.000023792 0.000023594 -0.000001801 8 6 0.000012029 0.000006089 -0.000066572 9 1 -0.000006498 0.000005266 0.000021988 10 1 0.000008146 0.000014016 -0.000004516 11 1 0.000020665 0.000015874 -0.000130023 12 1 -0.000006520 0.000004827 0.000119839 13 6 -0.013768356 0.007436142 0.005128282 14 6 -0.013895166 0.007482942 -0.005023173 15 6 0.000039502 0.000072832 0.000153552 16 6 0.000032671 -0.000009433 0.000108974 17 8 -0.000010065 -0.000118602 -0.000255563 18 8 -0.000073307 -0.000077456 0.000014056 19 8 0.000025832 0.000023186 -0.000023282 20 1 0.000016300 0.000010667 0.000007446 21 1 0.000014677 0.000034557 -0.000002678 22 1 -0.000011663 -0.000002697 0.000012654 23 1 -0.000012303 -0.000002344 -0.000013250 ------------------------------------------------------------------- Cartesian Forces: Max 0.013895166 RMS 0.003960347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016080266 RMS 0.001816970 Search for a local minimum. Step number 29 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 20 21 22 23 24 25 26 27 28 29 DE= -2.68D-06 DEPred=-2.49D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 1.20D-02 DXNew= 2.0237D+00 3.6027D-02 Trust test= 1.07D+00 RLast= 1.20D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 -1 ITU= -1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00116 0.00383 0.01012 0.01315 0.01431 Eigenvalues --- 0.01619 0.01729 0.02133 0.02185 0.02406 Eigenvalues --- 0.03116 0.03450 0.03622 0.04082 0.04206 Eigenvalues --- 0.04470 0.04662 0.04861 0.05013 0.05093 Eigenvalues --- 0.05609 0.06032 0.06501 0.07099 0.07969 Eigenvalues --- 0.08521 0.09402 0.09613 0.10548 0.10961 Eigenvalues --- 0.11918 0.12220 0.13430 0.13996 0.15404 Eigenvalues --- 0.18077 0.19547 0.20524 0.24008 0.25735 Eigenvalues --- 0.28945 0.29119 0.29646 0.30030 0.30813 Eigenvalues --- 0.31306 0.33972 0.34208 0.36646 0.38629 Eigenvalues --- 0.38963 0.39690 0.40674 0.40812 0.40925 Eigenvalues --- 0.45493 0.55300 0.71837 0.74358 0.78169 Eigenvalues --- 0.998401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.70976380D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84323 0.33186 -0.24121 -0.07904 0.14516 Iteration 1 RMS(Cart)= 0.00038507 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000541 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63094 -0.00030 -0.00027 0.00025 -0.00002 2.63092 R2 2.60038 -0.00042 0.00017 0.00023 0.00039 2.60077 R3 2.02751 0.00000 0.00000 0.00000 0.00000 2.02751 R4 2.87327 -0.00017 -0.00011 0.00006 -0.00005 2.87322 R5 2.02974 -0.00012 -0.00021 -0.00008 -0.00028 2.02945 R6 4.15740 -0.01606 0.00000 0.00000 0.00000 4.15740 R7 2.63095 -0.00029 -0.00017 0.00013 -0.00004 2.63091 R8 2.87319 -0.00017 -0.00005 0.00007 0.00002 2.87321 R9 2.02977 -0.00013 -0.00018 -0.00010 -0.00029 2.02948 R10 4.15740 -0.01608 0.00000 0.00000 0.00000 4.15740 R11 2.02752 0.00000 0.00000 0.00000 0.00000 2.02751 R12 2.03937 -0.00001 0.00004 -0.00001 0.00003 2.03940 R13 2.04960 0.00000 0.00002 -0.00002 0.00000 2.04960 R14 2.94550 -0.00055 0.00016 -0.00037 -0.00022 2.94529 R15 2.03934 0.00000 0.00003 0.00002 0.00005 2.03939 R16 2.04957 0.00000 0.00001 0.00002 0.00003 2.04960 R17 2.63981 0.00128 -0.00006 0.00022 0.00016 2.63997 R18 2.79983 -0.00007 -0.00006 -0.00004 -0.00009 2.79973 R19 2.01315 -0.00001 0.00000 0.00000 0.00000 2.01316 R20 2.79981 -0.00006 0.00003 -0.00005 -0.00002 2.79978 R21 2.01320 -0.00003 -0.00001 -0.00003 -0.00003 2.01317 R22 2.63666 0.00020 0.00037 0.00013 0.00051 2.63717 R23 2.25204 -0.00003 -0.00005 0.00001 -0.00003 2.25201 R24 2.63738 -0.00004 -0.00019 -0.00029 -0.00048 2.63690 R25 2.25191 0.00004 -0.00002 0.00011 0.00009 2.25200 A1 2.07008 -0.00031 0.00004 -0.00002 0.00002 2.07011 A2 2.09417 0.00018 0.00021 -0.00007 0.00013 2.09430 A3 2.09629 0.00007 -0.00020 0.00004 -0.00016 2.09613 A4 2.06646 0.00052 0.00008 0.00003 0.00012 2.06657 A5 2.08589 -0.00022 0.00011 -0.00004 0.00007 2.08596 A6 1.67468 -0.00031 0.00005 -0.00017 -0.00011 1.67456 A7 2.02086 -0.00024 -0.00008 0.00014 0.00006 2.02092 A8 1.74588 -0.00031 -0.00035 0.00006 -0.00029 1.74559 A9 1.73323 0.00050 0.00008 -0.00017 -0.00010 1.73313 A10 2.06670 0.00051 0.00032 -0.00020 0.00011 2.06681 A11 2.08559 -0.00021 0.00017 0.00013 0.00030 2.08589 A12 1.67440 -0.00030 -0.00034 0.00031 -0.00003 1.67437 A13 2.02097 -0.00024 -0.00014 0.00003 -0.00010 2.02086 A14 1.74576 -0.00030 -0.00024 -0.00006 -0.00029 1.74547 A15 1.73354 0.00048 -0.00013 -0.00018 -0.00032 1.73322 A16 2.07022 -0.00032 0.00004 -0.00009 -0.00004 2.07018 A17 2.09628 0.00008 -0.00017 0.00001 -0.00016 2.09611 A18 2.09407 0.00018 0.00009 0.00009 0.00018 2.09424 A19 1.94111 0.00011 -0.00006 -0.00004 -0.00011 1.94100 A20 1.85404 0.00009 0.00011 0.00010 0.00021 1.85425 A21 1.95893 -0.00028 -0.00004 0.00008 0.00005 1.95898 A22 1.85876 -0.00006 -0.00005 -0.00016 -0.00021 1.85855 A23 1.94830 -0.00014 0.00003 -0.00003 0.00000 1.94830 A24 1.89684 0.00031 0.00001 0.00005 0.00006 1.89690 A25 1.95884 -0.00027 0.00004 0.00011 0.00015 1.95900 A26 1.94125 0.00009 -0.00004 -0.00012 -0.00016 1.94108 A27 1.85426 0.00008 0.00012 -0.00002 0.00009 1.85436 A28 1.94806 -0.00013 -0.00003 0.00019 0.00015 1.94822 A29 1.89691 0.00031 0.00003 -0.00011 -0.00008 1.89683 A30 1.85868 -0.00005 -0.00011 -0.00007 -0.00018 1.85850 A31 1.87374 0.00077 -0.00022 0.00007 -0.00013 1.87361 A32 1.70256 -0.00028 0.00010 0.00019 0.00028 1.70283 A33 1.64373 -0.00034 -0.00009 -0.00016 -0.00025 1.64348 A34 1.87790 -0.00014 0.00017 -0.00005 0.00011 1.87801 A35 2.18572 -0.00005 -0.00008 0.00006 -0.00002 2.18569 A36 2.07480 0.00011 0.00005 -0.00005 0.00000 2.07480 A37 1.87367 0.00078 0.00023 -0.00008 0.00017 1.87384 A38 1.70214 -0.00026 0.00103 -0.00015 0.00087 1.70302 A39 1.64348 -0.00035 -0.00095 0.00048 -0.00048 1.64300 A40 1.87807 -0.00016 -0.00006 0.00000 -0.00005 1.87801 A41 2.18579 -0.00005 -0.00012 -0.00002 -0.00014 2.18565 A42 2.07497 0.00012 0.00011 -0.00016 -0.00005 2.07492 A43 1.86472 0.00000 -0.00017 -0.00003 -0.00020 1.86453 A44 2.28830 -0.00012 -0.00016 -0.00020 -0.00037 2.28793 A45 2.12973 0.00012 0.00033 0.00024 0.00057 2.13030 A46 1.86449 0.00006 0.00010 0.00001 0.00011 1.86460 A47 2.28803 -0.00001 0.00007 -0.00016 -0.00008 2.28795 A48 2.13023 -0.00005 -0.00017 0.00015 -0.00002 2.13021 A49 1.92835 0.00021 0.00004 0.00012 0.00016 1.92851 D1 -0.66816 -0.00022 0.00035 0.00010 0.00045 -0.66771 D2 2.98016 -0.00028 0.00013 -0.00023 -0.00010 2.98006 D3 1.16096 -0.00062 -0.00002 0.00008 0.00007 1.16104 D4 2.70014 0.00007 0.00013 0.00034 0.00047 2.70061 D5 0.06527 0.00000 -0.00008 0.00001 -0.00008 0.06520 D6 -1.75392 -0.00034 -0.00023 0.00032 0.00009 -1.75383 D7 -0.00001 -0.00001 -0.00040 0.00017 -0.00023 -0.00025 D8 -2.91472 0.00027 -0.00025 0.00012 -0.00013 -2.91484 D9 2.91459 -0.00028 -0.00014 -0.00009 -0.00022 2.91438 D10 -0.00012 0.00000 0.00002 -0.00013 -0.00011 -0.00022 D11 2.82534 -0.00008 0.00058 -0.00074 -0.00016 2.82518 D12 -1.44223 -0.00004 0.00055 -0.00090 -0.00034 -1.44258 D13 0.62854 0.00024 0.00062 -0.00073 -0.00011 0.62843 D14 -0.80448 -0.00002 0.00084 -0.00047 0.00037 -0.80411 D15 1.21114 0.00002 0.00082 -0.00063 0.00018 1.21132 D16 -3.00127 0.00030 0.00088 -0.00047 0.00041 -3.00086 D17 1.03749 0.00031 0.00071 -0.00059 0.00011 1.03760 D18 3.05310 0.00035 0.00068 -0.00075 -0.00007 3.05303 D19 -1.15930 0.00063 0.00075 -0.00058 0.00016 -1.15915 D20 -1.00351 -0.00023 0.00140 -0.00120 0.00020 -1.00331 D21 -2.94356 -0.00016 0.00100 -0.00112 -0.00012 -2.94368 D22 1.24732 -0.00017 0.00090 -0.00102 -0.00012 1.24720 D23 1.09557 0.00016 0.00142 -0.00119 0.00023 1.09580 D24 -0.84448 0.00023 0.00102 -0.00112 -0.00009 -0.84457 D25 -2.93678 0.00022 0.00092 -0.00102 -0.00009 -2.93688 D26 -3.11996 -0.00003 0.00126 -0.00107 0.00018 -3.11978 D27 1.22318 0.00004 0.00085 -0.00100 -0.00015 1.22303 D28 -0.86913 0.00003 0.00076 -0.00090 -0.00014 -0.86927 D29 0.66782 0.00022 -0.00048 0.00018 -0.00030 0.66752 D30 -2.70036 -0.00007 -0.00067 0.00022 -0.00045 -2.70081 D31 -2.98038 0.00029 0.00024 0.00011 0.00035 -2.98003 D32 -0.06537 -0.00001 0.00005 0.00015 0.00019 -0.06518 D33 -1.16106 0.00062 -0.00008 0.00012 0.00003 -1.16103 D34 1.75394 0.00033 -0.00027 0.00016 -0.00012 1.75382 D35 -0.62729 -0.00024 0.00140 -0.00091 0.00050 -0.62679 D36 -2.82382 0.00007 0.00145 -0.00114 0.00031 -2.82351 D37 1.44365 0.00003 0.00154 -0.00099 0.00055 1.44420 D38 3.00252 -0.00030 0.00063 -0.00087 -0.00023 3.00229 D39 0.80599 0.00001 0.00068 -0.00110 -0.00043 0.80557 D40 -1.20972 -0.00003 0.00077 -0.00095 -0.00018 -1.20990 D41 1.16023 -0.00062 0.00096 -0.00064 0.00033 1.16056 D42 -1.03630 -0.00031 0.00100 -0.00087 0.00014 -1.03616 D43 -3.05201 -0.00034 0.00109 -0.00072 0.00038 -3.05163 D44 1.00445 0.00022 0.00140 -0.00114 0.00027 1.00471 D45 2.94450 0.00017 0.00156 -0.00111 0.00045 2.94495 D46 -1.24644 0.00017 0.00161 -0.00116 0.00045 -1.24599 D47 -1.09479 -0.00016 0.00121 -0.00099 0.00022 -1.09457 D48 0.84526 -0.00022 0.00137 -0.00096 0.00041 0.84567 D49 2.93751 -0.00021 0.00143 -0.00102 0.00041 2.93791 D50 3.12058 0.00003 0.00146 -0.00096 0.00050 3.12108 D51 -1.22255 -0.00002 0.00162 -0.00093 0.00069 -1.22186 D52 0.86969 -0.00002 0.00167 -0.00098 0.00069 0.87038 D53 -0.00078 0.00000 -0.00136 0.00105 -0.00031 -0.00109 D54 2.19203 -0.00019 -0.00141 0.00112 -0.00028 2.19175 D55 -2.04642 -0.00014 -0.00155 0.00108 -0.00046 -2.04688 D56 -2.19366 0.00018 -0.00127 0.00107 -0.00020 -2.19386 D57 -0.00085 0.00000 -0.00132 0.00114 -0.00018 -0.00103 D58 2.04389 0.00005 -0.00146 0.00110 -0.00036 2.04353 D59 2.04460 0.00014 -0.00123 0.00125 0.00002 2.04462 D60 -2.04578 -0.00004 -0.00128 0.00132 0.00004 -2.04573 D61 -0.00104 0.00001 -0.00142 0.00128 -0.00014 -0.00118 D62 -0.00056 0.00000 -0.00160 0.00134 -0.00025 -0.00081 D63 1.81581 -0.00003 -0.00037 0.00115 0.00077 1.81659 D64 -1.89063 -0.00017 -0.00044 0.00077 0.00033 -1.89031 D65 -1.81736 0.00006 -0.00169 0.00113 -0.00056 -1.81792 D66 -0.00099 0.00002 -0.00046 0.00093 0.00047 -0.00052 D67 2.57575 -0.00011 -0.00053 0.00056 0.00002 2.57577 D68 1.88987 0.00016 -0.00195 0.00123 -0.00072 1.88916 D69 -2.57694 0.00013 -0.00072 0.00103 0.00031 -2.57663 D70 -0.00020 -0.00001 -0.00080 0.00066 -0.00013 -0.00033 D71 -1.85213 -0.00062 0.00022 -0.00106 -0.00086 -1.85299 D72 1.25764 -0.00049 0.00030 -0.00092 -0.00063 1.25701 D73 0.08452 0.00007 0.00006 -0.00093 -0.00086 0.08366 D74 -3.08890 0.00019 0.00014 -0.00078 -0.00063 -3.08953 D75 2.70257 -0.00008 0.00025 -0.00098 -0.00073 2.70185 D76 -0.47084 0.00004 0.00033 -0.00083 -0.00050 -0.47134 D77 1.85359 0.00060 0.00131 -0.00077 0.00055 1.85415 D78 -1.25612 0.00049 0.00122 -0.00075 0.00048 -1.25564 D79 -0.08285 -0.00011 0.00067 -0.00063 0.00004 -0.08281 D80 3.09062 -0.00021 0.00059 -0.00061 -0.00003 3.09059 D81 -2.70160 0.00007 0.00082 -0.00033 0.00049 -2.70111 D82 0.47187 -0.00004 0.00073 -0.00031 0.00042 0.47229 D83 -0.14052 -0.00017 0.00038 0.00052 0.00090 -0.13963 D84 3.02935 -0.00028 0.00032 0.00040 0.00071 3.03006 D85 0.13991 0.00019 -0.00064 0.00004 -0.00059 0.13931 D86 -3.03003 0.00028 -0.00056 0.00002 -0.00053 -3.03056 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002061 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.833699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300333 -0.838008 -0.686503 2 6 0 -1.433997 0.024135 -1.353177 3 6 0 -1.427757 0.017937 1.356413 4 6 0 -2.297252 -0.841029 0.689758 5 6 0 -1.207943 1.412071 -0.775010 6 1 0 -0.310966 1.860049 -1.174303 7 1 0 -2.036067 2.022388 -1.118646 8 6 0 -1.203487 1.408360 0.783558 9 1 0 -0.303755 1.853533 1.179758 10 1 0 -2.028923 2.018012 1.134754 11 1 0 -1.303414 -0.075188 2.419073 12 1 0 -1.314314 -0.064157 -2.416770 13 6 0 0.422042 -0.971542 0.693711 14 6 0 0.419174 -0.967534 -0.703293 15 6 0 1.373080 0.071945 1.142782 16 6 0 1.367846 0.079035 -1.150283 17 8 0 1.818078 0.733052 -0.002826 18 8 0 1.729691 0.389012 2.234787 19 8 0 1.719099 0.403190 -2.241939 20 1 0 0.273939 -1.830574 1.306108 21 1 0 0.268827 -1.823123 -1.319959 22 1 0 -2.796618 -1.622014 -1.225187 23 1 0 -2.791308 -1.627295 1.227194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392222 0.000000 3 C 2.380659 2.709604 0.000000 4 C 1.376268 2.380610 1.392219 0.000000 5 C 2.502800 1.520442 2.556344 2.899759 0.000000 6 H 3.387483 2.159578 3.323421 3.836128 1.079206 7 H 2.904901 2.100121 3.242496 3.396719 1.084602 8 C 2.900055 2.556335 1.520440 2.502973 1.558579 9 H 3.835837 3.322635 2.159630 3.387447 2.198536 10 H 3.398160 3.243345 2.100199 2.905880 2.165265 11 H 3.349678 3.775816 1.073955 2.136529 3.524660 12 H 2.136563 1.073941 3.775780 3.349659 2.210416 13 C 3.055184 2.937006 2.200000 2.722427 3.239692 14 C 2.722641 2.200000 2.936783 3.055415 2.883604 15 C 4.203363 3.756565 2.809492 3.809211 3.483611 16 C 3.809409 2.809716 3.755351 4.203001 2.924466 17 O 4.460600 3.591936 3.590873 4.460195 3.195956 18 O 5.126461 4.797451 3.298290 4.485129 4.328420 19 O 4.485062 3.297817 4.795755 5.125817 3.425973 20 H 3.403316 3.664531 2.513025 2.823138 4.128168 21 H 2.823526 2.512583 3.664815 3.404149 3.597819 22 H 1.072914 2.140776 3.350803 2.127515 3.454305 23 H 2.127503 3.350795 2.140737 1.072913 3.969082 6 7 8 9 10 6 H 0.000000 7 H 1.733616 0.000000 8 C 2.198599 2.165317 0.000000 9 H 2.354081 2.883067 1.079200 0.000000 10 H 2.882373 2.253416 1.084601 1.733576 0.000000 11 H 4.200292 4.177567 2.210387 2.501037 2.560728 12 H 2.500600 2.561196 3.524583 4.199259 4.178447 13 C 3.470545 4.276746 2.883462 2.957037 3.890911 14 C 2.958070 3.891061 3.238615 3.467985 4.276106 15 C 3.376716 4.532170 2.924678 2.446874 3.919294 16 C 2.447651 3.919725 3.481178 3.372266 4.529798 17 O 2.678677 4.214484 3.194416 2.675099 4.212438 18 O 4.236758 5.300411 3.427633 2.718972 4.241567 19 O 2.717250 4.240856 4.324987 4.231246 5.296922 20 H 4.485002 5.104985 3.598130 3.731265 4.488224 21 H 3.731371 4.487874 4.127345 4.482659 5.104860 22 H 4.278530 3.724440 3.969419 4.906888 4.405504 23 H 4.907225 4.403810 3.454445 4.278590 3.725324 11 12 13 14 15 11 H 0.000000 12 H 4.835868 0.000000 13 C 2.599524 3.676054 0.000000 14 C 3.675971 2.599437 1.397013 0.000000 15 C 2.968870 4.462177 1.481554 2.323456 0.000000 16 C 4.460910 2.969592 2.323483 1.481582 2.293082 17 O 4.032687 4.034172 2.310783 2.310753 1.395530 18 O 3.073950 5.577482 2.436384 3.491416 1.191711 19 O 5.575793 3.074178 3.491459 2.436416 3.418449 20 H 2.609236 4.416174 1.065317 2.191716 2.203262 21 H 4.416739 2.608311 2.191696 1.065323 3.297841 22 H 4.231189 2.458457 3.803296 3.322956 5.085583 23 H 2.458341 4.231239 3.322685 3.803848 4.498519 16 17 18 19 20 16 C 0.000000 17 O 1.395386 0.000000 18 O 3.418437 2.265631 0.000000 19 O 1.191708 2.265443 4.476761 0.000000 20 H 3.298044 3.266473 2.812155 4.434729 0.000000 21 H 2.203370 3.266351 4.434398 2.812437 2.626083 22 H 4.499104 5.323149 6.041781 5.052418 3.984881 23 H 5.085521 5.322652 5.051749 6.041649 3.072994 21 22 23 21 H 0.000000 22 H 3.073496 0.000000 23 H 3.986323 2.452393 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 -2.315892 -0.685709 0.651330 2 6 0 -1.346752 -1.354037 -0.091896 3 6 0 -1.344115 1.355565 -0.094584 4 6 0 -2.314625 0.690558 0.649828 5 6 0 -0.947489 -0.780255 -1.442122 6 1 0 -0.000632 -1.179753 -1.771587 7 1 0 -1.691383 -1.127172 -2.151088 8 6 0 -0.945132 0.778322 -1.443413 9 1 0 0.003292 1.174324 -1.772573 10 1 0 -1.687153 1.126239 -2.153848 11 1 0 -1.233640 2.418716 0.009750 12 1 0 -1.238116 -2.417148 0.014607 13 6 0 0.366295 0.698932 1.123338 14 6 0 0.365384 -0.698080 1.123962 15 6 0 1.441262 1.145850 0.206979 16 6 0 1.439310 -1.147231 0.207429 17 8 0 1.967503 -0.001344 -0.388437 18 8 0 1.834009 2.237292 -0.066297 19 8 0 1.829870 -2.239467 -0.065798 20 1 0 0.110063 1.314024 1.954546 21 1 0 0.108618 -1.312058 1.955837 22 1 0 -2.906838 -1.222454 1.368151 23 1 0 -2.904745 1.229937 1.365350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075564 0.8986806 0.6846217 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1490744998 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605354869 A.U. after 9 cycles Convg = 0.8683D-08 -V/T = 2.0021 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 0.000032640 0.000013243 -0.000072249 2 6 0.013807109 -0.007437438 0.004834787 3 6 0.013789714 -0.007424045 -0.004912339 4 6 0.000006551 0.000007700 0.000069378 5 6 0.000001603 0.000014662 -0.000016661 6 1 -0.000004269 -0.000001244 0.000002089 7 1 0.000006673 0.000005337 0.000002206 8 6 -0.000005766 0.000036972 0.000007228 9 1 -0.000013580 0.000001387 -0.000001405 10 1 0.000003957 -0.000002565 0.000002189 11 1 0.000000131 -0.000004279 -0.000017512 12 1 -0.000005910 -0.000002975 0.000008811 13 6 -0.013807772 0.007395872 0.004984220 14 6 -0.013866634 0.007390840 -0.004907777 15 6 0.000018550 -0.000009210 0.000006026 16 6 -0.000007643 -0.000019083 -0.000020183 17 8 0.000008461 -0.000029061 0.000076983 18 8 -0.000002634 0.000018532 -0.000064066 19 8 0.000003854 -0.000000684 0.000018981 20 1 0.000019931 0.000015855 0.000008823 21 1 0.000027792 0.000021498 -0.000011523 22 1 -0.000009172 0.000006139 0.000001003 23 1 -0.000003587 0.000002547 0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.013866634 RMS 0.003956192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016050566 RMS 0.001814199 Search for a local minimum. Step number 30 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 20 21 22 23 24 25 26 27 28 29 30 DE= -4.57D-07 DEPred=-4.83D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 4.12D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 0 ITU= -1 -1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00119 0.00388 0.00971 0.01315 0.01382 Eigenvalues --- 0.01686 0.01736 0.02132 0.02264 0.02377 Eigenvalues --- 0.02989 0.03444 0.03633 0.03874 0.04246 Eigenvalues --- 0.04525 0.04642 0.04885 0.05003 0.05154 Eigenvalues --- 0.05611 0.06076 0.06211 0.07069 0.07960 Eigenvalues --- 0.08497 0.09341 0.09429 0.10600 0.10960 Eigenvalues --- 0.11852 0.12181 0.13435 0.13993 0.15579 Eigenvalues --- 0.18161 0.19779 0.21269 0.25760 0.28569 Eigenvalues --- 0.28945 0.29167 0.29693 0.30180 0.30857 Eigenvalues --- 0.32633 0.34225 0.35054 0.36230 0.38691 Eigenvalues --- 0.39009 0.39708 0.40404 0.40810 0.40882 Eigenvalues --- 0.45675 0.53969 0.69824 0.71841 0.75856 Eigenvalues --- 1.004581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.67075572D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91853 0.14383 -0.06169 -0.04746 0.04679 Iteration 1 RMS(Cart)= 0.00047974 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63092 -0.00032 -0.00001 -0.00011 -0.00012 2.63080 R2 2.60077 -0.00056 0.00002 0.00011 0.00013 2.60090 R3 2.02751 0.00000 0.00000 0.00000 0.00000 2.02751 R4 2.87322 -0.00019 -0.00002 0.00011 0.00009 2.87331 R5 2.02945 -0.00001 -0.00005 0.00001 -0.00003 2.02942 R6 4.15740 -0.01605 0.00000 0.00000 0.00000 4.15740 R7 2.63091 -0.00031 -0.00002 -0.00006 -0.00008 2.63083 R8 2.87321 -0.00018 0.00001 0.00009 0.00010 2.87332 R9 2.02948 -0.00002 -0.00004 0.00000 -0.00005 2.02943 R10 4.15740 -0.01605 0.00000 0.00000 0.00000 4.15740 R11 2.02751 0.00000 0.00000 0.00000 0.00000 2.02751 R12 2.03940 0.00000 0.00002 -0.00004 -0.00002 2.03939 R13 2.04960 0.00000 0.00001 -0.00003 -0.00002 2.04958 R14 2.94529 -0.00054 0.00004 0.00013 0.00017 2.94545 R15 2.03939 -0.00001 0.00001 -0.00002 -0.00001 2.03938 R16 2.04960 0.00000 0.00001 -0.00002 -0.00002 2.04958 R17 2.63997 0.00115 0.00002 0.00008 0.00010 2.64007 R18 2.79973 -0.00003 -0.00001 0.00004 0.00003 2.79976 R19 2.01316 -0.00001 -0.00001 0.00000 -0.00001 2.01314 R20 2.79978 -0.00004 0.00004 -0.00006 -0.00002 2.79977 R21 2.01317 -0.00001 0.00000 -0.00002 -0.00002 2.01315 R22 2.63717 0.00001 -0.00009 -0.00018 -0.00027 2.63690 R23 2.25201 -0.00005 -0.00002 -0.00002 -0.00004 2.25197 R24 2.63690 0.00009 0.00001 0.00009 0.00010 2.63700 R25 2.25200 -0.00002 0.00000 -0.00004 -0.00003 2.25197 A1 2.07011 -0.00030 0.00002 0.00005 0.00008 2.07018 A2 2.09430 0.00016 0.00000 0.00006 0.00006 2.09436 A3 2.09613 0.00008 -0.00002 -0.00007 -0.00009 2.09605 A4 2.06657 0.00051 0.00000 0.00010 0.00010 2.06668 A5 2.08596 -0.00021 -0.00001 0.00001 0.00000 2.08596 A6 1.67456 -0.00031 0.00009 -0.00010 -0.00001 1.67455 A7 2.02092 -0.00025 0.00002 -0.00007 -0.00005 2.02087 A8 1.74559 -0.00029 -0.00011 -0.00008 -0.00019 1.74540 A9 1.73313 0.00050 -0.00002 0.00011 0.00009 1.73323 A10 2.06681 0.00051 0.00006 -0.00016 -0.00010 2.06671 A11 2.08589 -0.00021 0.00004 0.00004 0.00008 2.08597 A12 1.67437 -0.00031 -0.00008 0.00015 0.00007 1.67444 A13 2.02086 -0.00024 -0.00001 0.00001 0.00000 2.02087 A14 1.74547 -0.00029 -0.00003 0.00000 -0.00003 1.74544 A15 1.73322 0.00050 -0.00006 0.00006 0.00000 1.73322 A16 2.07018 -0.00030 -0.00001 0.00001 0.00000 2.07018 A17 2.09611 0.00008 -0.00001 -0.00005 -0.00006 2.09606 A18 2.09424 0.00016 0.00001 0.00008 0.00009 2.09433 A19 1.94100 0.00011 -0.00004 0.00006 0.00002 1.94102 A20 1.85425 0.00008 0.00004 0.00005 0.00010 1.85435 A21 1.95898 -0.00029 -0.00003 0.00003 0.00000 1.95899 A22 1.85855 -0.00005 -0.00001 -0.00006 -0.00007 1.85848 A23 1.94830 -0.00014 0.00002 -0.00002 0.00000 1.94829 A24 1.89690 0.00032 0.00001 -0.00006 -0.00005 1.89685 A25 1.95900 -0.00030 0.00002 -0.00004 -0.00001 1.95899 A26 1.94108 0.00011 -0.00001 -0.00002 -0.00004 1.94105 A27 1.85436 0.00008 0.00002 -0.00003 -0.00001 1.85435 A28 1.94822 -0.00014 -0.00003 0.00006 0.00003 1.94825 A29 1.89683 0.00032 0.00002 0.00002 0.00005 1.89687 A30 1.85850 -0.00005 -0.00003 0.00001 -0.00002 1.85847 A31 1.87361 0.00078 -0.00002 0.00014 0.00012 1.87374 A32 1.70283 -0.00029 0.00003 0.00024 0.00027 1.70310 A33 1.64348 -0.00033 0.00004 -0.00019 -0.00015 1.64333 A34 1.87801 -0.00015 0.00002 -0.00004 -0.00002 1.87799 A35 2.18569 -0.00006 -0.00001 0.00001 0.00000 2.18569 A36 2.07480 0.00013 -0.00004 -0.00007 -0.00011 2.07469 A37 1.87384 0.00078 0.00002 -0.00012 -0.00009 1.87374 A38 1.70302 -0.00029 0.00034 -0.00007 0.00026 1.70328 A39 1.64300 -0.00033 -0.00012 0.00030 0.00018 1.64318 A40 1.87801 -0.00016 -0.00004 -0.00001 -0.00005 1.87797 A41 2.18565 -0.00005 0.00001 0.00006 0.00007 2.18572 A42 2.07492 0.00013 -0.00009 -0.00014 -0.00023 2.07470 A43 1.86453 0.00007 -0.00001 0.00007 0.00007 1.86459 A44 2.28793 0.00000 0.00008 -0.00004 0.00003 2.28796 A45 2.13030 -0.00007 -0.00007 -0.00003 -0.00010 2.13020 A46 1.86460 0.00006 -0.00001 0.00000 -0.00001 1.86459 A47 2.28795 -0.00002 -0.00004 0.00009 0.00006 2.28801 A48 2.13021 -0.00003 0.00005 -0.00009 -0.00005 2.13017 A49 1.92851 0.00015 0.00004 0.00001 0.00005 1.92856 D1 -0.66771 -0.00023 0.00004 0.00011 0.00015 -0.66757 D2 2.98006 -0.00028 0.00000 0.00005 0.00005 2.98012 D3 1.16104 -0.00062 -0.00003 -0.00003 -0.00006 1.16098 D4 2.70061 0.00005 0.00001 -0.00009 -0.00008 2.70053 D5 0.06520 0.00001 -0.00003 -0.00014 -0.00017 0.06503 D6 -1.75383 -0.00033 -0.00007 -0.00022 -0.00028 -1.75411 D7 -0.00025 0.00000 -0.00010 0.00028 0.00018 -0.00007 D8 -2.91484 0.00028 -0.00005 0.00008 0.00003 -2.91482 D9 2.91438 -0.00028 -0.00006 0.00049 0.00043 2.91480 D10 -0.00022 0.00000 -0.00002 0.00029 0.00027 0.00005 D11 2.82518 -0.00007 0.00015 -0.00087 -0.00072 2.82446 D12 -1.44258 -0.00003 0.00015 -0.00089 -0.00074 -1.44331 D13 0.62843 0.00025 0.00018 -0.00091 -0.00073 0.62770 D14 -0.80411 -0.00003 0.00018 -0.00080 -0.00061 -0.80472 D15 1.21132 0.00002 0.00018 -0.00081 -0.00063 1.21069 D16 -3.00086 0.00029 0.00020 -0.00083 -0.00063 -3.00149 D17 1.03760 0.00031 0.00011 -0.00074 -0.00063 1.03698 D18 3.05303 0.00035 0.00010 -0.00075 -0.00064 3.05239 D19 -1.15915 0.00063 0.00013 -0.00077 -0.00064 -1.15979 D20 -1.00331 -0.00022 0.00052 -0.00088 -0.00036 -1.00367 D21 -2.94368 -0.00014 0.00042 -0.00080 -0.00038 -2.94406 D22 1.24720 -0.00016 0.00048 -0.00071 -0.00023 1.24697 D23 1.09580 0.00017 0.00052 -0.00082 -0.00030 1.09551 D24 -0.84457 0.00025 0.00042 -0.00074 -0.00032 -0.84489 D25 -2.93688 0.00023 0.00048 -0.00065 -0.00016 -2.93704 D26 -3.11978 -0.00003 0.00051 -0.00089 -0.00038 -3.12016 D27 1.22303 0.00005 0.00041 -0.00081 -0.00040 1.22263 D28 -0.86927 0.00003 0.00047 -0.00072 -0.00025 -0.86952 D29 0.66752 0.00024 -0.00007 0.00011 0.00003 0.66756 D30 -2.70081 -0.00006 -0.00012 0.00029 0.00017 -2.70064 D31 -2.98003 0.00028 0.00010 -0.00011 -0.00001 -2.98004 D32 -0.06518 -0.00001 0.00005 0.00007 0.00012 -0.06506 D33 -1.16103 0.00062 -0.00001 0.00006 0.00005 -1.16098 D34 1.75382 0.00033 -0.00006 0.00024 0.00018 1.75400 D35 -0.62679 -0.00025 0.00029 -0.00088 -0.00060 -0.62739 D36 -2.82351 0.00007 0.00031 -0.00091 -0.00060 -2.82412 D37 1.44420 0.00003 0.00034 -0.00089 -0.00055 1.44365 D38 3.00229 -0.00030 0.00011 -0.00068 -0.00058 3.00171 D39 0.80557 0.00003 0.00013 -0.00072 -0.00058 0.80499 D40 -1.20990 -0.00002 0.00016 -0.00069 -0.00053 -1.21043 D41 1.16056 -0.00063 0.00019 -0.00075 -0.00056 1.16000 D42 -1.03616 -0.00031 0.00022 -0.00078 -0.00056 -1.03672 D43 -3.05163 -0.00035 0.00025 -0.00076 -0.00051 -3.05214 D44 1.00471 0.00021 0.00050 -0.00098 -0.00048 1.00423 D45 2.94495 0.00014 0.00052 -0.00089 -0.00037 2.94458 D46 -1.24599 0.00016 0.00050 -0.00096 -0.00046 -1.24645 D47 -1.09457 -0.00018 0.00046 -0.00086 -0.00039 -1.09496 D48 0.84567 -0.00024 0.00049 -0.00077 -0.00027 0.84539 D49 2.93791 -0.00022 0.00047 -0.00084 -0.00037 2.93754 D50 3.12108 0.00002 0.00050 -0.00089 -0.00039 3.12070 D51 -1.22186 -0.00005 0.00053 -0.00080 -0.00027 -1.22213 D52 0.87038 -0.00003 0.00050 -0.00087 -0.00036 0.87002 D53 -0.00109 0.00000 -0.00032 0.00120 0.00088 -0.00020 D54 2.19175 -0.00018 -0.00034 0.00119 0.00085 2.19260 D55 -2.04688 -0.00013 -0.00038 0.00124 0.00087 -2.04602 D56 -2.19386 0.00019 -0.00027 0.00112 0.00085 -2.19301 D57 -0.00103 0.00000 -0.00029 0.00110 0.00082 -0.00021 D58 2.04353 0.00006 -0.00032 0.00116 0.00084 2.04436 D59 2.04462 0.00013 -0.00028 0.00124 0.00097 2.04559 D60 -2.04573 -0.00005 -0.00029 0.00123 0.00094 -2.04480 D61 -0.00118 0.00000 -0.00033 0.00129 0.00095 -0.00023 D62 -0.00081 0.00000 -0.00056 0.00105 0.00049 -0.00032 D63 1.81659 -0.00007 -0.00019 0.00092 0.00073 1.81731 D64 -1.89031 -0.00018 -0.00042 0.00072 0.00029 -1.89001 D65 -1.81792 0.00007 -0.00060 0.00074 0.00015 -1.81777 D66 -0.00052 0.00000 -0.00022 0.00060 0.00038 -0.00014 D67 2.57577 -0.00011 -0.00046 0.00040 -0.00005 2.57572 D68 1.88916 0.00018 -0.00053 0.00093 0.00040 1.88956 D69 -2.57663 0.00011 -0.00016 0.00080 0.00064 -2.57599 D70 -0.00033 0.00000 -0.00039 0.00059 0.00020 -0.00013 D71 -1.85299 -0.00059 0.00016 -0.00089 -0.00072 -1.85371 D72 1.25701 -0.00049 0.00007 -0.00092 -0.00085 1.25617 D73 0.08366 0.00010 0.00016 -0.00065 -0.00049 0.08317 D74 -3.08953 0.00020 0.00006 -0.00068 -0.00061 -3.09014 D75 2.70185 -0.00006 0.00011 -0.00079 -0.00069 2.70116 D76 -0.47134 0.00003 0.00002 -0.00083 -0.00081 -0.47215 D77 1.85415 0.00059 0.00036 -0.00050 -0.00014 1.85401 D78 -1.25564 0.00048 0.00031 -0.00065 -0.00034 -1.25597 D79 -0.08281 -0.00010 0.00021 -0.00034 -0.00013 -0.08294 D80 3.09059 -0.00020 0.00017 -0.00049 -0.00032 3.09027 D81 -2.70111 0.00007 0.00039 -0.00023 0.00017 -2.70094 D82 0.47229 -0.00004 0.00034 -0.00038 -0.00003 0.47226 D83 -0.13963 -0.00019 -0.00002 0.00044 0.00041 -0.13921 D84 3.03006 -0.00028 0.00006 0.00046 0.00052 3.03058 D85 0.13931 0.00019 -0.00011 -0.00007 -0.00018 0.13913 D86 -3.03056 0.00028 -0.00007 0.00007 -0.00001 -3.03057 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002038 0.001800 NO RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-9.044152D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300383 -0.837908 -0.686539 2 6 0 -1.434085 0.024247 -1.353115 3 6 0 -1.427910 0.017698 1.356588 4 6 0 -2.297281 -0.841212 0.689788 5 6 0 -1.207658 1.412091 -0.774751 6 1 0 -0.310305 1.859698 -1.173592 7 1 0 -2.035291 2.022885 -1.118695 8 6 0 -1.203943 1.408301 0.783906 9 1 0 -0.304588 1.853794 1.180586 10 1 0 -2.029772 2.017584 1.134786 11 1 0 -1.303499 -0.075559 2.419203 12 1 0 -1.314518 -0.063859 -2.416719 13 6 0 0.422094 -0.971244 0.693655 14 6 0 0.419074 -0.967558 -0.703402 15 6 0 1.373190 0.072371 1.142362 16 6 0 1.368098 0.078559 -1.150671 17 8 0 1.818549 0.732763 -0.003342 18 8 0 1.729535 0.390091 2.234241 19 8 0 1.719640 0.402216 -2.242362 20 1 0 0.274282 -1.830166 1.306262 21 1 0 0.268720 -1.823244 -1.319913 22 1 0 -2.796938 -1.621693 -1.225293 23 1 0 -2.791370 -1.627598 1.227017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392160 0.000000 3 C 2.380681 2.709718 0.000000 4 C 1.376335 2.380668 1.392176 0.000000 5 C 2.502864 1.520489 2.556452 2.899918 0.000000 6 H 3.387434 2.159627 3.323224 3.836036 1.079198 7 H 2.905369 2.100227 3.242948 3.397396 1.084594 8 C 2.899974 2.556449 1.520494 2.502909 1.558666 9 H 3.835963 3.323047 2.159648 3.387442 2.198631 10 H 3.397689 3.243130 2.100233 2.905563 2.165369 11 H 3.349715 3.775897 1.073930 2.136516 3.524717 12 H 2.136494 1.073924 3.775892 3.349700 2.210409 13 C 3.055257 2.936949 2.200000 2.722485 3.239227 14 C 2.722598 2.200000 2.936944 3.055409 2.883414 15 C 4.203407 3.756397 2.809812 3.809438 3.482951 16 C 3.809604 2.810011 3.756024 4.203364 2.924747 17 O 4.460871 3.592145 3.591689 4.460705 3.196011 18 O 5.126322 4.797025 3.298243 4.485163 4.327311 19 O 4.485429 3.298424 4.796599 5.126331 3.426777 20 H 3.403636 3.664649 2.512886 2.823298 4.127832 21 H 2.823534 2.512741 3.664871 3.404064 3.597817 22 H 1.072913 2.140754 3.350813 2.127521 3.454366 23 H 2.127528 3.350805 2.140750 1.072913 3.969248 6 7 8 9 10 6 H 0.000000 7 H 1.733558 0.000000 8 C 2.198669 2.165351 0.000000 9 H 2.354192 2.882814 1.079193 0.000000 10 H 2.882725 2.253494 1.084591 1.733547 0.000000 11 H 4.199979 4.178003 2.210418 2.500880 2.560947 12 H 2.500777 2.561032 3.524697 4.199757 4.178180 13 C 3.469474 4.276465 2.883465 2.957364 3.890930 14 C 2.957440 3.890903 3.238978 3.468879 4.276314 15 C 3.375254 4.531515 2.924861 2.447420 3.919702 16 C 2.447452 3.919756 3.482269 3.374032 4.530856 17 O 2.677963 4.214322 3.195554 2.676958 4.213748 18 O 4.234857 5.299255 3.427172 2.718505 4.241453 19 O 2.717940 4.241309 4.326412 4.233337 5.298361 20 H 4.484029 5.104953 3.598010 3.731279 4.488124 21 H 3.731051 4.487946 4.127672 4.483501 5.104956 22 H 4.278563 3.724838 3.969305 4.907043 4.404868 23 H 4.907121 4.404548 3.454411 4.278590 3.725036 11 12 13 14 15 11 H 0.000000 12 H 4.835949 0.000000 13 C 2.599507 3.676084 0.000000 14 C 3.676082 2.599513 1.397066 0.000000 15 C 2.969321 4.461995 1.481572 2.323497 0.000000 16 C 4.461522 2.969780 2.323477 1.481573 2.293047 17 O 4.033521 4.034242 2.310743 2.310781 1.395386 18 O 3.074140 5.577074 2.436399 3.491456 1.191690 19 O 5.576542 3.074694 3.491448 2.436422 3.418360 20 H 2.608961 4.416415 1.065309 2.191759 2.203204 21 H 4.416702 2.608651 2.191776 1.065312 3.297880 22 H 4.231222 2.458437 3.803631 3.323100 5.085825 23 H 2.458433 4.231215 3.322894 3.803829 4.498958 16 17 18 19 20 16 C 0.000000 17 O 1.395440 0.000000 18 O 3.418379 2.265420 0.000000 19 O 1.191690 2.265447 4.476630 0.000000 20 H 3.297906 3.266256 2.812196 4.434560 0.000000 21 H 2.203208 3.266267 4.434505 2.812250 2.626190 22 H 4.499328 5.323471 6.041904 5.052733 3.985552 23 H 5.085818 5.323199 5.052143 6.042015 3.073359 21 22 23 21 H 0.000000 22 H 3.073733 0.000000 23 H 3.986136 2.452323 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 -2.315513 -0.687519 0.650876 2 6 0 -1.345986 -1.354695 -0.092764 3 6 0 -1.345246 1.355023 -0.093599 4 6 0 -2.315168 0.688816 0.650425 5 6 0 -0.946778 -0.779697 -1.442541 6 1 0 0.000661 -1.177933 -1.771838 7 1 0 -1.689912 -1.127016 -2.152092 8 6 0 -0.946193 0.778970 -1.442977 9 1 0 0.001626 1.176259 -1.772306 10 1 0 -1.688897 1.126477 -2.152883 11 1 0 -1.235419 2.418143 0.011466 12 1 0 -1.236737 -2.417805 0.012943 13 6 0 0.365898 0.698607 1.123408 14 6 0 0.365718 -0.698458 1.123552 15 6 0 1.440622 1.146381 0.207154 16 6 0 1.440210 -1.146666 0.207237 17 8 0 1.967874 -0.000226 -0.388161 18 8 0 1.832462 2.238107 -0.066202 19 8 0 1.831708 -2.238523 -0.066079 20 1 0 0.109584 1.313276 1.954893 21 1 0 0.109358 -1.312914 1.955185 22 1 0 -2.906326 -1.225125 1.367159 23 1 0 -2.905674 1.227198 1.366379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075968 0.8985694 0.6845480 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1317727442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.605354953 A.U. after 10 cycles Convg = 0.3209D-08 -V/T = 2.0021 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 -0.000024006 -0.000008588 0.000010718 2 6 0.013851018 -0.007383603 0.004841307 3 6 0.013824865 -0.007374096 -0.004944592 4 6 -0.000009073 -0.000004594 -0.000005203 5 6 -0.000008466 0.000008731 0.000022170 6 1 0.000001741 -0.000002337 0.000005258 7 1 -0.000003652 -0.000000857 0.000000069 8 6 -0.000000797 0.000004479 -0.000022959 9 1 0.000002691 -0.000002293 -0.000001752 10 1 -0.000005503 -0.000000340 -0.000003048 11 1 -0.000002451 -0.000006692 0.000000397 12 1 -0.000002300 -0.000006598 -0.000004562 13 6 -0.013809052 0.007370252 0.004957128 14 6 -0.013844004 0.007394902 -0.004857862 15 6 -0.000013182 -0.000008675 -0.000002105 16 6 0.000008853 -0.000004130 0.000017750 17 8 0.000003559 -0.000000436 -0.000021534 18 8 0.000007874 0.000005027 0.000010583 19 8 0.000000157 0.000004811 -0.000003214 20 1 0.000007415 0.000006517 0.000009364 21 1 0.000009013 0.000006060 -0.000006809 22 1 0.000004584 0.000000271 -0.000005285 23 1 0.000000716 0.000002188 0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.013851018 RMS 0.003954977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016061862 RMS 0.001815230 Search for a local minimum. Step number 31 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 20 21 22 23 24 25 26 27 28 29 30 31 DE= -8.38D-08 DEPred=-9.04D-08 R= 9.26D-01 Trust test= 9.26D-01 RLast= 4.76D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 0 ITU= 0 -1 -1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00109 0.00397 0.00951 0.01323 0.01414 Eigenvalues --- 0.01676 0.01733 0.02130 0.02271 0.02437 Eigenvalues --- 0.02920 0.03455 0.03629 0.04152 0.04241 Eigenvalues --- 0.04501 0.04650 0.04881 0.05006 0.05245 Eigenvalues --- 0.05614 0.06073 0.06121 0.07071 0.07978 Eigenvalues --- 0.08478 0.09240 0.09419 0.10896 0.11024 Eigenvalues --- 0.11865 0.12612 0.13394 0.14065 0.15594 Eigenvalues --- 0.18084 0.19858 0.22245 0.25754 0.28950 Eigenvalues --- 0.29061 0.29145 0.29759 0.30161 0.30966 Eigenvalues --- 0.33728 0.34109 0.34835 0.35856 0.38706 Eigenvalues --- 0.39131 0.39761 0.40428 0.40810 0.40881 Eigenvalues --- 0.45618 0.53494 0.68822 0.71853 0.76192 Eigenvalues --- 1.013391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.66698840D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96270 0.07160 -0.04640 -0.00089 0.01299 Iteration 1 RMS(Cart)= 0.00022349 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63080 -0.00028 0.00003 0.00005 0.00009 2.63089 R2 2.60090 -0.00062 -0.00002 0.00000 -0.00001 2.60088 R3 2.02751 0.00000 0.00000 0.00000 0.00000 2.02751 R4 2.87331 -0.00021 0.00001 0.00001 0.00002 2.87333 R5 2.02942 0.00000 0.00000 0.00000 0.00000 2.02943 R6 4.15740 -0.01606 0.00000 0.00000 0.00000 4.15740 R7 2.63083 -0.00029 0.00003 0.00002 0.00005 2.63088 R8 2.87332 -0.00021 0.00002 0.00000 0.00001 2.87333 R9 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02943 R10 4.15740 -0.01606 0.00000 0.00000 0.00000 4.15740 R11 2.02751 0.00000 0.00000 0.00000 0.00000 2.02751 R12 2.03939 0.00000 0.00000 0.00000 0.00001 2.03939 R13 2.04958 0.00000 0.00000 0.00001 0.00001 2.04959 R14 2.94545 -0.00059 -0.00001 -0.00010 -0.00011 2.94534 R15 2.03938 0.00000 0.00000 0.00002 0.00002 2.03940 R16 2.04958 0.00000 0.00000 0.00001 0.00001 2.04959 R17 2.64007 0.00111 0.00002 0.00004 0.00006 2.64013 R18 2.79976 -0.00003 0.00000 0.00000 0.00000 2.79977 R19 2.01314 0.00000 0.00000 0.00000 0.00000 2.01314 R20 2.79977 -0.00003 0.00002 0.00000 0.00002 2.79979 R21 2.01315 0.00000 0.00000 0.00000 0.00000 2.01314 R22 2.63690 0.00009 0.00003 0.00003 0.00006 2.63696 R23 2.25197 0.00001 -0.00001 0.00002 0.00001 2.25198 R24 2.63700 0.00006 -0.00001 -0.00009 -0.00010 2.63690 R25 2.25197 0.00000 0.00000 0.00002 0.00002 2.25199 A1 2.07018 -0.00030 0.00000 -0.00002 -0.00002 2.07017 A2 2.09436 0.00015 -0.00001 -0.00004 -0.00005 2.09431 A3 2.09605 0.00009 0.00001 0.00004 0.00006 2.09610 A4 2.06668 0.00051 -0.00003 0.00002 -0.00002 2.06666 A5 2.08596 -0.00022 -0.00002 -0.00004 -0.00005 2.08591 A6 1.67455 -0.00031 0.00004 -0.00006 -0.00002 1.67454 A7 2.02087 -0.00024 0.00003 0.00003 0.00006 2.02093 A8 1.74540 -0.00029 0.00000 0.00007 0.00007 1.74547 A9 1.73323 0.00050 0.00000 -0.00003 -0.00003 1.73319 A10 2.06671 0.00051 -0.00001 -0.00005 -0.00006 2.06665 A11 2.08597 -0.00022 0.00000 -0.00004 -0.00004 2.08593 A12 1.67444 -0.00030 0.00002 0.00008 0.00009 1.67454 A13 2.02087 -0.00024 0.00001 0.00005 0.00006 2.02092 A14 1.74544 -0.00029 0.00000 0.00003 0.00004 1.74548 A15 1.73322 0.00049 -0.00001 -0.00002 -0.00004 1.73318 A16 2.07018 -0.00030 0.00000 -0.00003 -0.00003 2.07016 A17 2.09606 0.00009 0.00001 0.00003 0.00005 2.09610 A18 2.09433 0.00015 -0.00001 0.00000 -0.00001 2.09432 A19 1.94102 0.00011 -0.00001 0.00001 -0.00001 1.94101 A20 1.85435 0.00008 0.00001 -0.00001 0.00000 1.85434 A21 1.95899 -0.00029 0.00000 0.00001 0.00001 1.95899 A22 1.85848 -0.00005 0.00000 0.00001 0.00002 1.85850 A23 1.94829 -0.00014 0.00000 -0.00005 -0.00005 1.94825 A24 1.89685 0.00032 0.00000 0.00003 0.00003 1.89688 A25 1.95899 -0.00029 0.00001 0.00000 0.00001 1.95900 A26 1.94105 0.00011 0.00000 -0.00003 -0.00003 1.94101 A27 1.85435 0.00008 0.00000 -0.00002 -0.00002 1.85433 A28 1.94825 -0.00014 0.00000 0.00002 0.00001 1.94826 A29 1.89687 0.00032 -0.00001 0.00001 0.00000 1.89688 A30 1.85847 -0.00005 0.00000 0.00002 0.00003 1.85850 A31 1.87374 0.00078 -0.00003 0.00003 0.00000 1.87374 A32 1.70310 -0.00031 -0.00002 0.00012 0.00010 1.70320 A33 1.64333 -0.00033 0.00010 -0.00009 0.00001 1.64334 A34 1.87799 -0.00014 0.00001 -0.00004 -0.00003 1.87796 A35 2.18569 -0.00007 0.00001 0.00006 0.00007 2.18576 A36 2.07469 0.00013 -0.00006 -0.00004 -0.00010 2.07460 A37 1.87374 0.00078 0.00003 -0.00005 -0.00003 1.87372 A38 1.70328 -0.00031 0.00006 -0.00012 -0.00006 1.70321 A39 1.64318 -0.00033 0.00004 0.00014 0.00019 1.64336 A40 1.87797 -0.00014 -0.00002 0.00001 0.00000 1.87797 A41 2.18572 -0.00007 0.00000 0.00003 0.00003 2.18575 A42 2.07470 0.00013 -0.00006 -0.00004 -0.00010 2.07459 A43 1.86459 0.00006 -0.00001 0.00002 0.00001 1.86460 A44 2.28796 -0.00003 -0.00001 0.00006 0.00004 2.28801 A45 2.13020 -0.00003 0.00002 -0.00007 -0.00005 2.13015 A46 1.86459 0.00006 0.00001 0.00000 0.00002 1.86461 A47 2.28801 -0.00003 -0.00001 -0.00004 -0.00005 2.28796 A48 2.13017 -0.00003 -0.00001 0.00004 0.00003 2.13019 A49 1.92856 0.00014 0.00000 0.00001 0.00001 1.92857 D1 -0.66757 -0.00023 -0.00004 -0.00002 -0.00006 -0.66762 D2 2.98012 -0.00029 0.00000 -0.00005 -0.00005 2.98006 D3 1.16098 -0.00063 -0.00002 0.00003 0.00001 1.16099 D4 2.70053 0.00006 -0.00005 0.00006 0.00001 2.70053 D5 0.06503 0.00001 -0.00002 0.00003 0.00001 0.06504 D6 -1.75411 -0.00033 -0.00004 0.00011 0.00007 -1.75404 D7 -0.00007 0.00000 -0.00003 0.00009 0.00006 -0.00001 D8 -2.91482 0.00029 -0.00004 0.00006 0.00002 -2.91479 D9 2.91480 -0.00029 -0.00002 0.00000 -0.00002 2.91478 D10 0.00005 0.00000 -0.00003 -0.00003 -0.00005 0.00000 D11 2.82446 -0.00007 0.00010 -0.00026 -0.00016 2.82430 D12 -1.44331 -0.00003 0.00011 -0.00025 -0.00014 -1.44346 D13 0.62770 0.00025 0.00011 -0.00021 -0.00010 0.62760 D14 -0.80472 -0.00003 0.00006 -0.00025 -0.00019 -0.80492 D15 1.21069 0.00002 0.00006 -0.00024 -0.00018 1.21051 D16 -3.00149 0.00029 0.00007 -0.00020 -0.00013 -3.00162 D17 1.03698 0.00031 0.00007 -0.00025 -0.00018 1.03680 D18 3.05239 0.00035 0.00007 -0.00023 -0.00016 3.05223 D19 -1.15979 0.00063 0.00008 -0.00019 -0.00011 -1.15991 D20 -1.00367 -0.00022 0.00012 -0.00041 -0.00029 -1.00395 D21 -2.94406 -0.00015 0.00011 -0.00037 -0.00025 -2.94432 D22 1.24697 -0.00017 0.00016 -0.00033 -0.00017 1.24680 D23 1.09551 0.00017 0.00010 -0.00039 -0.00029 1.09521 D24 -0.84489 0.00024 0.00009 -0.00035 -0.00026 -0.84515 D25 -2.93704 0.00022 0.00013 -0.00031 -0.00018 -2.93722 D26 -3.12016 -0.00002 0.00013 -0.00035 -0.00022 -3.12038 D27 1.22263 0.00005 0.00012 -0.00030 -0.00019 1.22244 D28 -0.86952 0.00003 0.00016 -0.00027 -0.00011 -0.86963 D29 0.66756 0.00023 0.00002 0.00008 0.00009 0.66765 D30 -2.70064 -0.00006 0.00003 0.00010 0.00013 -2.70051 D31 -2.98004 0.00028 0.00001 0.00000 0.00001 -2.98003 D32 -0.06506 -0.00001 0.00003 0.00002 0.00005 -0.06501 D33 -1.16098 0.00062 0.00001 0.00000 0.00001 -1.16097 D34 1.75400 0.00033 0.00002 0.00003 0.00005 1.75405 D35 -0.62739 -0.00025 0.00007 -0.00032 -0.00026 -0.62765 D36 -2.82412 0.00007 0.00006 -0.00032 -0.00026 -2.82437 D37 1.44365 0.00003 0.00006 -0.00032 -0.00026 1.44339 D38 3.00171 -0.00029 0.00007 -0.00022 -0.00015 3.00156 D39 0.80499 0.00003 0.00007 -0.00022 -0.00015 0.80484 D40 -1.21043 -0.00002 0.00007 -0.00022 -0.00015 -1.21059 D41 1.16000 -0.00063 0.00008 -0.00023 -0.00015 1.15986 D42 -1.03672 -0.00031 0.00008 -0.00023 -0.00015 -1.03687 D43 -3.05214 -0.00035 0.00008 -0.00023 -0.00015 -3.05229 D44 1.00423 0.00021 0.00010 -0.00036 -0.00026 1.00397 D45 2.94458 0.00015 0.00010 -0.00035 -0.00026 2.94433 D46 -1.24645 0.00017 0.00005 -0.00039 -0.00034 -1.24679 D47 -1.09496 -0.00017 0.00010 -0.00034 -0.00023 -1.09520 D48 0.84539 -0.00024 0.00010 -0.00033 -0.00023 0.84516 D49 2.93754 -0.00022 0.00006 -0.00037 -0.00031 2.93723 D50 3.12070 0.00002 0.00010 -0.00039 -0.00029 3.12041 D51 -1.22213 -0.00005 0.00010 -0.00038 -0.00029 -1.22242 D52 0.87002 -0.00003 0.00005 -0.00042 -0.00037 0.86965 D53 -0.00020 0.00000 -0.00012 0.00035 0.00023 0.00003 D54 2.19260 -0.00019 -0.00012 0.00033 0.00021 2.19280 D55 -2.04602 -0.00013 -0.00012 0.00037 0.00025 -2.04577 D56 -2.19301 0.00019 -0.00010 0.00037 0.00027 -2.19274 D57 -0.00021 0.00000 -0.00010 0.00035 0.00025 0.00004 D58 2.04436 0.00006 -0.00010 0.00039 0.00029 2.04465 D59 2.04559 0.00013 -0.00011 0.00037 0.00026 2.04585 D60 -2.04480 -0.00006 -0.00011 0.00034 0.00023 -2.04456 D61 -0.00023 0.00000 -0.00011 0.00039 0.00027 0.00005 D62 -0.00032 0.00000 -0.00012 0.00044 0.00032 0.00000 D63 1.81731 -0.00008 -0.00005 0.00029 0.00024 1.81755 D64 -1.89001 -0.00018 -0.00021 0.00028 0.00007 -1.88994 D65 -1.81777 0.00009 -0.00009 0.00032 0.00022 -1.81755 D66 -0.00014 0.00000 -0.00003 0.00017 0.00014 0.00000 D67 2.57572 -0.00010 -0.00018 0.00015 -0.00002 2.57570 D68 1.88956 0.00018 -0.00001 0.00037 0.00036 1.88992 D69 -2.57599 0.00010 0.00006 0.00022 0.00028 -2.57571 D70 -0.00013 0.00000 -0.00009 0.00021 0.00012 -0.00002 D71 -1.85371 -0.00058 0.00006 -0.00022 -0.00016 -1.85387 D72 1.25617 -0.00048 0.00005 -0.00017 -0.00013 1.25604 D73 0.08317 0.00010 0.00003 -0.00016 -0.00013 0.08304 D74 -3.09014 0.00020 0.00001 -0.00011 -0.00010 -3.09024 D75 2.70116 -0.00006 -0.00003 -0.00018 -0.00020 2.70096 D76 -0.47215 0.00004 -0.00004 -0.00012 -0.00017 -0.47232 D77 1.85401 0.00058 0.00006 -0.00022 -0.00016 1.85385 D78 -1.25597 0.00049 0.00009 -0.00019 -0.00010 -1.25607 D79 -0.08294 -0.00010 0.00001 -0.00012 -0.00011 -0.08304 D80 3.09027 -0.00020 0.00004 -0.00009 -0.00004 3.09022 D81 -2.70094 0.00005 0.00013 -0.00013 0.00000 -2.70095 D82 0.47226 -0.00004 0.00016 -0.00010 0.00006 0.47232 D83 -0.13921 -0.00019 -0.00002 0.00008 0.00006 -0.13915 D84 3.03058 -0.00028 0.00000 0.00003 0.00003 3.03061 D85 0.13913 0.00019 0.00000 0.00002 0.00002 0.13915 D86 -3.03057 0.00028 -0.00002 -0.00001 -0.00004 -3.03061 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.298578D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3922 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.3763 -DE/DX = -0.0006 ! ! R3 R(1,22) 1.0729 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5205 -DE/DX = -0.0002 ! ! R5 R(2,12) 1.0739 -DE/DX = 0.0 ! ! R6 R(2,14) 2.2 -DE/DX = -0.0161 ! ! R7 R(3,4) 1.3922 -DE/DX = -0.0003 ! ! R8 R(3,8) 1.5205 -DE/DX = -0.0002 ! ! R9 R(3,11) 1.0739 -DE/DX = 0.0 ! ! R10 R(3,13) 2.2 -DE/DX = -0.0161 ! ! R11 R(4,23) 1.0729 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0792 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0846 -DE/DX = 0.0 ! ! R14 R(5,8) 1.5587 -DE/DX = -0.0006 ! ! R15 R(8,9) 1.0792 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0846 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3971 -DE/DX = 0.0011 ! ! R18 R(13,15) 1.4816 -DE/DX = 0.0 ! ! R19 R(13,20) 1.0653 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4816 -DE/DX = 0.0 ! ! R21 R(14,21) 1.0653 -DE/DX = 0.0 ! ! R22 R(15,17) 1.3954 -DE/DX = 0.0001 ! ! R23 R(15,18) 1.1917 -DE/DX = 0.0 ! ! R24 R(16,17) 1.3954 -DE/DX = 0.0001 ! ! R25 R(16,19) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.6128 -DE/DX = -0.0003 ! ! A2 A(2,1,22) 119.9981 -DE/DX = 0.0002 ! ! A3 A(4,1,22) 120.0945 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 118.4118 -DE/DX = 0.0005 ! ! A5 A(1,2,12) 119.5168 -DE/DX = -0.0002 ! ! A6 A(1,2,14) 95.9449 -DE/DX = -0.0003 ! ! A7 A(5,2,12) 115.7872 -DE/DX = -0.0002 ! ! A8 A(5,2,14) 100.004 -DE/DX = -0.0003 ! ! A9 A(12,2,14) 99.3065 -DE/DX = 0.0005 ! ! A10 A(4,3,8) 118.4139 -DE/DX = 0.0005 ! ! A11 A(4,3,11) 119.5171 -DE/DX = -0.0002 ! ! A12 A(4,3,13) 95.9386 -DE/DX = -0.0003 ! ! A13 A(8,3,11) 115.7871 -DE/DX = -0.0002 ! ! A14 A(8,3,13) 100.0064 -DE/DX = -0.0003 ! ! A15 A(11,3,13) 99.306 -DE/DX = 0.0005 ! ! A16 A(1,4,3) 118.6127 -DE/DX = -0.0003 ! ! A17 A(1,4,23) 120.0952 -DE/DX = 0.0001 ! ! A18 A(3,4,23) 119.9963 -DE/DX = 0.0002 ! ! A19 A(2,5,6) 111.2122 -DE/DX = 0.0001 ! ! A20 A(2,5,7) 106.2462 -DE/DX = 0.0001 ! ! A21 A(2,5,8) 112.2416 -DE/DX = -0.0003 ! ! A22 A(6,5,7) 106.483 -DE/DX = 0.0 ! ! A23 A(6,5,8) 111.6291 -DE/DX = -0.0001 ! ! A24 A(7,5,8) 108.6813 -DE/DX = 0.0003 ! ! A25 A(3,8,5) 112.2416 -DE/DX = -0.0003 ! ! A26 A(3,8,9) 111.2137 -DE/DX = 0.0001 ! ! A27 A(3,8,10) 106.2464 -DE/DX = 0.0001 ! ! A28 A(5,8,9) 111.6263 -DE/DX = -0.0001 ! ! A29 A(5,8,10) 108.6829 -DE/DX = 0.0003 ! ! A30 A(9,8,10) 106.4827 -DE/DX = 0.0 ! ! A31 A(3,13,14) 107.3572 -DE/DX = 0.0008 ! ! A32 A(3,13,15) 97.5807 -DE/DX = -0.0003 ! ! A33 A(3,13,20) 94.1561 -DE/DX = -0.0003 ! ! A34 A(14,13,15) 107.601 -DE/DX = -0.0001 ! ! A35 A(14,13,20) 125.231 -DE/DX = -0.0001 ! ! A36 A(15,13,20) 118.8712 -DE/DX = 0.0001 ! ! A37 A(2,14,13) 107.3575 -DE/DX = 0.0008 ! ! A38 A(2,14,16) 97.5906 -DE/DX = -0.0003 ! ! A39 A(2,14,21) 94.1471 -DE/DX = -0.0003 ! ! A40 A(13,14,16) 107.5996 -DE/DX = -0.0001 ! ! A41 A(13,14,21) 125.2326 -DE/DX = -0.0001 ! ! A42 A(16,14,21) 118.8713 -DE/DX = 0.0001 ! ! A43 A(13,15,17) 106.8334 -DE/DX = 0.0001 ! ! A44 A(13,15,18) 131.0907 -DE/DX = 0.0 ! ! A45 A(17,15,18) 122.0514 -DE/DX = 0.0 ! ! A46 A(14,16,17) 106.8331 -DE/DX = 0.0001 ! ! A47 A(14,16,19) 131.093 -DE/DX = 0.0 ! ! A48 A(17,16,19) 122.0495 -DE/DX = 0.0 ! ! A49 A(15,17,16) 110.4981 -DE/DX = 0.0001 ! ! D1 D(4,1,2,5) -38.2489 -DE/DX = -0.0002 ! ! D2 D(4,1,2,12) 170.748 -DE/DX = -0.0003 ! ! D3 D(4,1,2,14) 66.5191 -DE/DX = -0.0006 ! ! D4 D(22,1,2,5) 154.7287 -DE/DX = 0.0001 ! ! D5 D(22,1,2,12) 3.7257 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -100.5032 -DE/DX = -0.0003 ! ! D7 D(2,1,4,3) -0.0037 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -167.0067 -DE/DX = 0.0003 ! ! D9 D(22,1,4,3) 167.0058 -DE/DX = -0.0003 ! ! D10 D(22,1,4,23) 0.0028 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 161.8298 -DE/DX = -0.0001 ! ! D12 D(1,2,5,7) -82.6957 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 35.9643 -DE/DX = 0.0002 ! ! D14 D(12,2,5,6) -46.1072 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) 69.3673 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) -171.9728 -DE/DX = 0.0003 ! ! D17 D(14,2,5,6) 59.4144 -DE/DX = 0.0003 ! ! D18 D(14,2,5,7) 174.8888 -DE/DX = 0.0004 ! ! D19 D(14,2,5,8) -66.4512 -DE/DX = 0.0006 ! ! D20 D(1,2,14,13) -57.5059 -DE/DX = -0.0002 ! ! D21 D(1,2,14,16) -168.6824 -DE/DX = -0.0001 ! ! D22 D(1,2,14,21) 71.4462 -DE/DX = -0.0002 ! ! D23 D(5,2,14,13) 62.7679 -DE/DX = 0.0002 ! ! D24 D(5,2,14,16) -48.4087 -DE/DX = 0.0002 ! ! D25 D(5,2,14,21) -168.28 -DE/DX = 0.0002 ! ! D26 D(12,2,14,13) -178.7721 -DE/DX = 0.0 ! ! D27 D(12,2,14,16) 70.0514 -DE/DX = 0.0 ! ! D28 D(12,2,14,21) -49.82 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 38.2483 -DE/DX = 0.0002 ! ! D30 D(8,3,4,23) -154.7355 -DE/DX = -0.0001 ! ! D31 D(11,3,4,1) -170.7437 -DE/DX = 0.0003 ! ! D32 D(11,3,4,23) -3.7275 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -66.5193 -DE/DX = 0.0006 ! ! D34 D(13,3,4,23) 100.4969 -DE/DX = 0.0003 ! ! D35 D(4,3,8,5) -35.9469 -DE/DX = -0.0002 ! ! D36 D(4,3,8,9) -161.8099 -DE/DX = 0.0001 ! ! D37 D(4,3,8,10) 82.7151 -DE/DX = 0.0 ! ! D38 D(11,3,8,5) 171.9853 -DE/DX = -0.0003 ! ! D39 D(11,3,8,9) 46.1223 -DE/DX = 0.0 ! ! D40 D(11,3,8,10) -69.3527 -DE/DX = 0.0 ! ! D41 D(13,3,8,5) 66.4632 -DE/DX = -0.0006 ! ! D42 D(13,3,8,9) -59.3998 -DE/DX = -0.0003 ! ! D43 D(13,3,8,10) -174.8748 -DE/DX = -0.0004 ! ! D44 D(4,3,13,14) 57.5381 -DE/DX = 0.0002 ! ! D45 D(4,3,13,15) 168.7123 -DE/DX = 0.0001 ! ! D46 D(4,3,13,20) -71.4163 -DE/DX = 0.0002 ! ! D47 D(8,3,13,14) -62.7367 -DE/DX = -0.0002 ! ! D48 D(8,3,13,15) 48.4375 -DE/DX = -0.0002 ! ! D49 D(8,3,13,20) 168.3089 -DE/DX = -0.0002 ! ! D50 D(11,3,13,14) 178.8029 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) -70.0229 -DE/DX = 0.0 ! ! D52 D(11,3,13,20) 49.8484 -DE/DX = 0.0 ! ! D53 D(2,5,8,3) -0.0117 -DE/DX = 0.0 ! ! D54 D(2,5,8,9) 125.6265 -DE/DX = -0.0002 ! ! D55 D(2,5,8,10) -117.2281 -DE/DX = -0.0001 ! ! D56 D(6,5,8,3) -125.6501 -DE/DX = 0.0002 ! ! D57 D(6,5,8,9) -0.0119 -DE/DX = 0.0 ! ! D58 D(6,5,8,10) 117.1335 -DE/DX = 0.0001 ! ! D59 D(7,5,8,3) 117.2035 -DE/DX = 0.0001 ! ! D60 D(7,5,8,9) -117.1583 -DE/DX = -0.0001 ! ! D61 D(7,5,8,10) -0.0129 -DE/DX = 0.0 ! ! D62 D(3,13,14,2) -0.0185 -DE/DX = 0.0 ! ! D63 D(3,13,14,16) 104.1244 -DE/DX = -0.0001 ! ! D64 D(3,13,14,21) -108.2898 -DE/DX = -0.0002 ! ! D65 D(15,13,14,2) -104.1507 -DE/DX = 0.0001 ! ! D66 D(15,13,14,16) -0.0078 -DE/DX = 0.0 ! ! D67 D(15,13,14,21) 147.5779 -DE/DX = -0.0001 ! ! D68 D(20,13,14,2) 108.2638 -DE/DX = 0.0002 ! ! D69 D(20,13,14,16) -147.5933 -DE/DX = 0.0001 ! ! D70 D(20,13,14,21) -0.0075 -DE/DX = 0.0 ! ! D71 D(3,13,15,17) -106.2098 -DE/DX = -0.0006 ! ! D72 D(3,13,15,18) 71.9731 -DE/DX = -0.0005 ! ! D73 D(14,13,15,17) 4.7652 -DE/DX = 0.0001 ! ! D74 D(14,13,15,18) -177.052 -DE/DX = 0.0002 ! ! D75 D(20,13,15,17) 154.765 -DE/DX = -0.0001 ! ! D76 D(20,13,15,18) -27.0522 -DE/DX = 0.0 ! ! D77 D(2,14,16,17) 106.2267 -DE/DX = 0.0006 ! ! D78 D(2,14,16,19) -71.962 -DE/DX = 0.0005 ! ! D79 D(13,14,16,17) -4.752 -DE/DX = -0.0001 ! ! D80 D(13,14,16,19) 177.0593 -DE/DX = -0.0002 ! ! D81 D(21,14,16,17) -154.7527 -DE/DX = 0.0001 ! ! D82 D(21,14,16,19) 27.0586 -DE/DX = 0.0 ! ! D83 D(13,15,17,16) -7.9764 -DE/DX = -0.0002 ! ! D84 D(18,15,17,16) 173.6394 -DE/DX = -0.0003 ! ! D85 D(14,16,17,15) 7.9717 -DE/DX = 0.0002 ! ! D86 D(19,16,17,15) -173.6388 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300383 -0.837908 -0.686539 2 6 0 -1.434085 0.024247 -1.353115 3 6 0 -1.427910 0.017698 1.356588 4 6 0 -2.297281 -0.841212 0.689788 5 6 0 -1.207658 1.412091 -0.774751 6 1 0 -0.310305 1.859698 -1.173592 7 1 0 -2.035291 2.022885 -1.118695 8 6 0 -1.203943 1.408301 0.783906 9 1 0 -0.304588 1.853794 1.180586 10 1 0 -2.029772 2.017584 1.134786 11 1 0 -1.303499 -0.075559 2.419203 12 1 0 -1.314518 -0.063859 -2.416719 13 6 0 0.422094 -0.971244 0.693655 14 6 0 0.419074 -0.967558 -0.703402 15 6 0 1.373190 0.072371 1.142362 16 6 0 1.368098 0.078559 -1.150671 17 8 0 1.818549 0.732763 -0.003342 18 8 0 1.729535 0.390091 2.234241 19 8 0 1.719640 0.402216 -2.242362 20 1 0 0.274282 -1.830166 1.306262 21 1 0 0.268720 -1.823244 -1.319913 22 1 0 -2.796938 -1.621693 -1.225293 23 1 0 -2.791370 -1.627598 1.227017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392160 0.000000 3 C 2.380681 2.709718 0.000000 4 C 1.376335 2.380668 1.392176 0.000000 5 C 2.502864 1.520489 2.556452 2.899918 0.000000 6 H 3.387434 2.159627 3.323224 3.836036 1.079198 7 H 2.905369 2.100227 3.242948 3.397396 1.084594 8 C 2.899974 2.556449 1.520494 2.502909 1.558666 9 H 3.835963 3.323047 2.159648 3.387442 2.198631 10 H 3.397689 3.243130 2.100233 2.905563 2.165369 11 H 3.349715 3.775897 1.073930 2.136516 3.524717 12 H 2.136494 1.073924 3.775892 3.349700 2.210409 13 C 3.055257 2.936949 2.200000 2.722485 3.239227 14 C 2.722598 2.200000 2.936944 3.055409 2.883414 15 C 4.203407 3.756397 2.809812 3.809438 3.482951 16 C 3.809604 2.810011 3.756024 4.203364 2.924747 17 O 4.460871 3.592145 3.591689 4.460705 3.196011 18 O 5.126322 4.797025 3.298243 4.485163 4.327311 19 O 4.485429 3.298424 4.796599 5.126331 3.426777 20 H 3.403636 3.664649 2.512886 2.823298 4.127832 21 H 2.823534 2.512741 3.664871 3.404064 3.597817 22 H 1.072913 2.140754 3.350813 2.127521 3.454366 23 H 2.127528 3.350805 2.140750 1.072913 3.969248 6 7 8 9 10 6 H 0.000000 7 H 1.733558 0.000000 8 C 2.198669 2.165351 0.000000 9 H 2.354192 2.882814 1.079193 0.000000 10 H 2.882725 2.253494 1.084591 1.733547 0.000000 11 H 4.199979 4.178003 2.210418 2.500880 2.560947 12 H 2.500777 2.561032 3.524697 4.199757 4.178180 13 C 3.469474 4.276465 2.883465 2.957364 3.890930 14 C 2.957440 3.890903 3.238978 3.468879 4.276314 15 C 3.375254 4.531515 2.924861 2.447420 3.919702 16 C 2.447452 3.919756 3.482269 3.374032 4.530856 17 O 2.677963 4.214322 3.195554 2.676958 4.213748 18 O 4.234857 5.299255 3.427172 2.718505 4.241453 19 O 2.717940 4.241309 4.326412 4.233337 5.298361 20 H 4.484029 5.104953 3.598010 3.731279 4.488124 21 H 3.731051 4.487946 4.127672 4.483501 5.104956 22 H 4.278563 3.724838 3.969305 4.907043 4.404868 23 H 4.907121 4.404548 3.454411 4.278590 3.725036 11 12 13 14 15 11 H 0.000000 12 H 4.835949 0.000000 13 C 2.599507 3.676084 0.000000 14 C 3.676082 2.599513 1.397066 0.000000 15 C 2.969321 4.461995 1.481572 2.323497 0.000000 16 C 4.461522 2.969780 2.323477 1.481573 2.293047 17 O 4.033521 4.034242 2.310743 2.310781 1.395386 18 O 3.074140 5.577074 2.436399 3.491456 1.191690 19 O 5.576542 3.074694 3.491448 2.436422 3.418360 20 H 2.608961 4.416415 1.065309 2.191759 2.203204 21 H 4.416702 2.608651 2.191776 1.065312 3.297880 22 H 4.231222 2.458437 3.803631 3.323100 5.085825 23 H 2.458433 4.231215 3.322894 3.803829 4.498958 16 17 18 19 20 16 C 0.000000 17 O 1.395440 0.000000 18 O 3.418379 2.265420 0.000000 19 O 1.191690 2.265447 4.476630 0.000000 20 H 3.297906 3.266256 2.812196 4.434560 0.000000 21 H 2.203208 3.266267 4.434505 2.812250 2.626190 22 H 4.499328 5.323471 6.041904 5.052733 3.985552 23 H 5.085818 5.323199 5.052143 6.042015 3.073359 21 22 23 21 H 0.000000 22 H 3.073733 0.000000 23 H 3.986136 2.452323 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 -2.315513 -0.687519 0.650876 2 6 0 -1.345986 -1.354695 -0.092764 3 6 0 -1.345246 1.355023 -0.093599 4 6 0 -2.315168 0.688816 0.650425 5 6 0 -0.946778 -0.779697 -1.442541 6 1 0 0.000661 -1.177933 -1.771838 7 1 0 -1.689912 -1.127016 -2.152092 8 6 0 -0.946193 0.778970 -1.442977 9 1 0 0.001626 1.176259 -1.772306 10 1 0 -1.688897 1.126477 -2.152883 11 1 0 -1.235419 2.418143 0.011466 12 1 0 -1.236737 -2.417805 0.012943 13 6 0 0.365898 0.698607 1.123408 14 6 0 0.365718 -0.698458 1.123552 15 6 0 1.440622 1.146381 0.207154 16 6 0 1.440210 -1.146666 0.207237 17 8 0 1.967874 -0.000226 -0.388161 18 8 0 1.832462 2.238107 -0.066202 19 8 0 1.831708 -2.238523 -0.066079 20 1 0 0.109584 1.313276 1.954893 21 1 0 0.109358 -1.312914 1.955185 22 1 0 -2.906326 -1.225125 1.367159 23 1 0 -2.905674 1.227198 1.366379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075968 0.8985694 0.6845480 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52147 -20.47126 -20.47076 -11.35169 -11.35077 Alpha occ. eigenvalues -- -11.23038 -11.22954 -11.22152 -11.22114 -11.19787 Alpha occ. eigenvalues -- -11.19757 -11.19543 -11.19509 -1.50348 -1.43900 Alpha occ. eigenvalues -- -1.38677 -1.17973 -1.11069 -1.04586 -1.04523 Alpha occ. eigenvalues -- -0.94018 -0.87423 -0.85377 -0.83571 -0.78845 Alpha occ. eigenvalues -- -0.73301 -0.70562 -0.69531 -0.69138 -0.65462 Alpha occ. eigenvalues -- -0.63150 -0.62980 -0.61560 -0.61335 -0.60619 Alpha occ. eigenvalues -- -0.58306 -0.57049 -0.57039 -0.51984 -0.51901 Alpha occ. eigenvalues -- -0.49749 -0.48592 -0.46864 -0.45826 -0.43790 Alpha occ. eigenvalues -- -0.35171 -0.32695 Alpha virt. eigenvalues -- 0.06350 0.09556 0.21145 0.22559 0.23964 Alpha virt. eigenvalues -- 0.27450 0.28521 0.28824 0.30150 0.30891 Alpha virt. eigenvalues -- 0.33169 0.33923 0.35723 0.36000 0.38219 Alpha virt. eigenvalues -- 0.38666 0.40027 0.40949 0.42080 0.44846 Alpha virt. eigenvalues -- 0.47964 0.47968 0.56191 0.58066 0.63746 Alpha virt. eigenvalues -- 0.67005 0.68443 0.71200 0.83565 0.87925 Alpha virt. eigenvalues -- 0.88730 0.91032 0.93785 0.94545 0.98159 Alpha virt. eigenvalues -- 0.98217 1.00238 1.01168 1.02767 1.03174 Alpha virt. eigenvalues -- 1.06833 1.07834 1.08174 1.09701 1.11661 Alpha virt. eigenvalues -- 1.13515 1.16275 1.19050 1.20887 1.23087 Alpha virt. eigenvalues -- 1.25778 1.26285 1.29479 1.29784 1.30016 Alpha virt. eigenvalues -- 1.32082 1.33102 1.33759 1.34883 1.38350 Alpha virt. eigenvalues -- 1.40074 1.41762 1.42998 1.51139 1.55071 Alpha virt. eigenvalues -- 1.60902 1.64571 1.70216 1.76876 1.77932 Alpha virt. eigenvalues -- 1.82774 1.89384 1.90673 1.92636 1.93745 Alpha virt. eigenvalues -- 1.95874 1.96973 2.01744 2.03127 2.09334 Alpha virt. eigenvalues -- 2.15257 2.16631 2.32545 2.44628 2.52377 Alpha virt. eigenvalues -- 2.64533 3.34062 3.57489 3.72371 3.95650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273079 0.404758 -0.102456 0.450417 -0.106393 0.003998 2 C 0.404758 5.457815 -0.046992 -0.102457 0.262877 -0.042916 3 C -0.102456 -0.046992 5.457845 0.404751 -0.063504 0.002892 4 C 0.450417 -0.102457 0.404751 5.273057 0.011015 -0.000327 5 C -0.106393 0.262877 -0.063504 0.011015 5.492818 0.381235 6 H 0.003998 -0.042916 0.002892 -0.000327 0.381235 0.454650 7 H -0.001944 -0.053074 0.003633 0.000353 0.395318 -0.024914 8 C 0.011017 -0.063505 0.262874 -0.106380 0.219904 -0.032884 9 H -0.000327 0.002892 -0.042914 0.003997 -0.032890 -0.003938 10 H 0.000351 0.003634 -0.053070 -0.001941 -0.043410 0.001851 11 H 0.003180 0.000049 0.396696 -0.035604 0.002275 -0.000039 12 H -0.035610 0.396709 0.000049 0.003180 -0.032640 -0.000624 13 C -0.030480 -0.020603 0.092859 -0.031083 -0.003574 0.000723 14 C -0.031076 0.092838 -0.020604 -0.030466 -0.020036 -0.005059 15 C 0.000330 0.001580 -0.008732 0.000219 0.002103 -0.000209 16 C 0.000220 -0.008716 0.001581 0.000329 -0.017580 0.002931 17 O -0.000018 -0.000482 -0.000484 -0.000018 0.001008 0.000568 18 O 0.000002 0.000000 -0.000423 0.000029 0.000036 -0.000009 19 O 0.000029 -0.000421 0.000000 0.000002 -0.002474 0.002829 20 H -0.000027 0.000736 -0.009611 -0.004641 0.000006 -0.000008 21 H -0.004640 -0.009614 0.000736 -0.000027 0.000221 0.000044 22 H 0.404187 -0.035144 0.002497 -0.034762 0.001793 -0.000024 23 H -0.034761 0.002497 -0.035146 0.404186 -0.000007 0.000001 7 8 9 10 11 12 1 C -0.001944 0.011017 -0.000327 0.000351 0.003180 -0.035610 2 C -0.053074 -0.063505 0.002892 0.003634 0.000049 0.396709 3 C 0.003633 0.262874 -0.042914 -0.053070 0.396696 0.000049 4 C 0.000353 -0.106380 0.003997 -0.001941 -0.035604 0.003180 5 C 0.395318 0.219904 -0.032890 -0.043410 0.002275 -0.032640 6 H -0.024914 -0.032884 -0.003938 0.001851 -0.000039 -0.000624 7 H 0.474663 -0.043414 0.001852 -0.005815 -0.000023 -0.001032 8 C -0.043414 5.492802 0.381237 0.395310 -0.032639 0.002275 9 H 0.001852 0.381237 0.454643 -0.024911 -0.000623 -0.000039 10 H -0.005815 0.395310 -0.024911 0.474659 -0.001033 -0.000023 11 H -0.000023 -0.032639 -0.000623 -0.001033 0.415860 0.000001 12 H -0.001032 0.002275 -0.000039 -0.000023 0.000001 0.415874 13 C -0.000032 -0.020038 -0.005060 0.001521 -0.012654 0.000503 14 C 0.001521 -0.003579 0.000725 -0.000032 0.000504 -0.012649 15 C 0.000005 -0.017563 0.002919 0.000017 0.000809 -0.000023 16 C 0.000018 0.002103 -0.000210 0.000005 -0.000023 0.000808 17 O 0.000025 0.001009 0.000581 0.000025 0.000022 0.000022 18 O 0.000000 -0.002469 0.002816 -0.000022 0.001414 0.000000 19 O -0.000022 0.000036 -0.000010 0.000000 0.000000 0.001411 20 H 0.000001 0.000222 0.000044 0.000001 0.000209 -0.000008 21 H 0.000001 0.000006 -0.000008 0.000001 -0.000008 0.000209 22 H -0.000018 -0.000007 0.000001 -0.000006 -0.000030 -0.001955 23 H -0.000006 0.001793 -0.000024 -0.000018 -0.001955 -0.000030 13 14 15 16 17 18 1 C -0.030480 -0.031076 0.000330 0.000220 -0.000018 0.000002 2 C -0.020603 0.092838 0.001580 -0.008716 -0.000482 0.000000 3 C 0.092859 -0.020604 -0.008732 0.001581 -0.000484 -0.000423 4 C -0.031083 -0.030466 0.000219 0.000329 -0.000018 0.000029 5 C -0.003574 -0.020036 0.002103 -0.017580 0.001008 0.000036 6 H 0.000723 -0.005059 -0.000209 0.002931 0.000568 -0.000009 7 H -0.000032 0.001521 0.000005 0.000018 0.000025 0.000000 8 C -0.020038 -0.003579 -0.017563 0.002103 0.001009 -0.002469 9 H -0.005060 0.000725 0.002919 -0.000210 0.000581 0.002816 10 H 0.001521 -0.000032 0.000017 0.000005 0.000025 -0.000022 11 H -0.012654 0.000504 0.000809 -0.000023 0.000022 0.001414 12 H 0.000503 -0.012649 -0.000023 0.000808 0.000022 0.000000 13 C 5.967789 0.171730 0.138809 -0.075132 -0.104072 -0.081992 14 C 0.171730 5.967780 -0.075109 0.138815 -0.104079 0.003370 15 C 0.138809 -0.075109 4.415161 -0.080168 0.183436 0.566422 16 C -0.075132 0.138815 -0.080168 4.415165 0.183485 -0.001233 17 O -0.104072 -0.104079 0.183436 0.183485 8.643288 -0.045442 18 O -0.081992 0.003370 0.566422 -0.001233 -0.045442 8.143506 19 O 0.003370 -0.081984 -0.001233 0.566397 -0.045439 -0.000001 20 H 0.394786 -0.025974 -0.027177 0.002248 0.001465 -0.000661 21 H -0.025972 0.394789 0.002247 -0.027179 0.001465 -0.000003 22 H -0.000021 0.001103 0.000002 -0.000020 0.000000 0.000000 23 H 0.001104 -0.000021 -0.000020 0.000002 0.000000 0.000000 19 20 21 22 23 1 C 0.000029 -0.000027 -0.004640 0.404187 -0.034761 2 C -0.000421 0.000736 -0.009614 -0.035144 0.002497 3 C 0.000000 -0.009611 0.000736 0.002497 -0.035146 4 C 0.000002 -0.004641 -0.000027 -0.034762 0.404186 5 C -0.002474 0.000006 0.000221 0.001793 -0.000007 6 H 0.002829 -0.000008 0.000044 -0.000024 0.000001 7 H -0.000022 0.000001 0.000001 -0.000018 -0.000006 8 C 0.000036 0.000222 0.000006 -0.000007 0.001793 9 H -0.000010 0.000044 -0.000008 0.000001 -0.000024 10 H 0.000000 0.000001 0.000001 -0.000006 -0.000018 11 H 0.000000 0.000209 -0.000008 -0.000030 -0.001955 12 H 0.001411 -0.000008 0.000209 -0.001955 -0.000030 13 C 0.003370 0.394786 -0.025972 -0.000021 0.001104 14 C -0.081984 -0.025974 0.394789 0.001103 -0.000021 15 C -0.001233 -0.027177 0.002247 0.000002 -0.000020 16 C 0.566397 0.002248 -0.027179 -0.000020 0.000002 17 O -0.045439 0.001465 0.001465 0.000000 0.000000 18 O -0.000001 -0.000661 -0.000003 0.000000 0.000000 19 O 8.143512 -0.000003 -0.000661 0.000000 0.000000 20 H -0.000003 0.386203 -0.000253 0.000003 0.000085 21 H -0.000661 -0.000253 0.386192 0.000085 0.000003 22 H 0.000000 0.000003 0.000085 0.417869 -0.001701 23 H 0.000000 0.000085 0.000003 -0.001701 0.417870 Mulliken atomic charges: 1 1 C -0.203834 2 C -0.242460 3 C -0.242475 4 C -0.203828 5 C -0.448103 6 H 0.259228 7 H 0.252904 8 C -0.448110 9 H 0.259246 10 H 0.252907 11 H 0.263612 12 H 0.263594 13 C -0.362481 14 C -0.362508 15 C 0.896173 16 C 0.896153 17 O -0.716364 18 O -0.585338 19 O -0.585336 20 H 0.282354 21 H 0.282366 22 H 0.246149 23 H 0.246150 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042316 2 C 0.021134 3 C 0.021137 4 C 0.042322 5 C 0.064029 8 C 0.064043 13 C -0.080127 14 C -0.080142 15 C 0.896173 16 C 0.896153 17 O -0.716364 18 O -0.585338 19 O -0.585336 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1849.8769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8658 Y= 0.0007 Z= 2.1038 Tot= 6.2317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.5263 YY= -84.7318 ZZ= -70.2333 XY= -0.0010 XZ= 2.2952 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3625 YY= -4.5680 ZZ= 9.9305 XY= -0.0010 XZ= 2.2952 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2283 YYY= 0.0125 ZZZ= -1.5878 XYY= -32.4398 XXY= -0.0109 XXZ= 14.4987 XZZ= 0.4692 YZZ= -0.0011 YYZ= 5.4900 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.7870 YYYY= -857.0629 ZZZZ= -405.5340 XXXY= -0.0202 XXXZ= -13.6847 YYYX= 0.0012 YYYZ= 0.0000 ZZZX= -5.7340 ZZZY= -0.0044 XXYY= -375.2313 XXZZ= -246.7636 YYZZ= -185.7846 XXYZ= 0.0073 YYXZ= -0.9771 ZZXY= 0.0013 N-N= 8.241317727442D+02 E-N=-3.065348653496D+03 KE= 6.043216416417D+02 1\1\GINC-CX1-14-33-1\FOpt\RHF\3-21G\C10H10O3\SCAN-USER-1\30-Oct-2012\0 \\# opt=(calcfc,modredundant,noeigen) hf/3-21g geom=connectivity\\MS_E XO_TS_FROZEN_OPT\\0,1\C,-2.3003831851,-0.8379082359,-0.6865392467\C,-1 .4340846975,0.0242470263,-1.353115133\C,-1.4279102634,0.017698127,1.35 65880708\C,-2.2972811688,-0.8412115437,0.6897884456\C,-1.2076580806,1. 4120911613,-0.7747509029\H,-0.3103049722,1.8596980394,-1.1735918866\H, -2.0352914349,2.0228847063,-1.1186948532\C,-1.2039426458,1.4083007932, 0.7839064213\H,-0.3045877328,1.8537937634,1.1805856788\H,-2.0297721833 ,2.0175841766,1.1347860807\H,-1.3034988455,-0.0755591638,2.4192027242\ H,-1.3145181138,-0.0638593565,-2.4167194302\C,0.4220936073,-0.97124350 24,0.6936549998\C,0.4190735225,-0.9675583326,-0.7034024147\C,1.3731900 805,0.0723713878,1.1423624368\C,1.3680981182,0.0785585948,-1.15067064\ O,1.818548964,0.7327634429,-0.0033423662\O,1.7295347997,0.3900909257,2 .234240687\O,1.7196399296,0.4022158992,-2.2423615965\H,0.2742824368,-1 .8301660694,1.3062622148\H,0.268720397,-1.823243766,-1.3199129029\H,-2 .7969376844,-1.6216934508,-1.2252930088\H,-2.791369898,-1.6275984501,1 .2270166217\\Version=EM64L-G09RevC.01\State=1-A\HF=-605.605355\RMSD=3. 209e-09\RMSF=3.955e-03\Dipole=-2.1845443,-1.1129999,0.0016748\Quadrupo le=-3.3766587,6.7727572,-3.3960985,-3.0785453,-0.0092798,0.0344853\PG= C01 [X(C10H10O3)]\\@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 29 minutes 59.2 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:13:32 2012.