Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65196/Gau-32040.inp -scrdir=/home/scan-user-1/run/65196/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32041. 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 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2859049.cx1b/rwf ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- endo freeze ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.77507 0.04618 1.27044 C 0.67267 0.1171 1.27044 C 1.35004 0.22532 0.1161 C 0.67267 0.31406 -1.20056 C -0.77507 -0.15079 -1.20056 C -1.45244 -0.06204 0.1161 H 2.44836 0.28734 0.09461 H 1.18278 0.07799 2.24394 H -1.28518 0.08528 2.24394 H 0.71992 1.38747 -1.53759 H 1.24713 -0.28691 -1.95617 H -1.34953 0.45018 -1.95617 H -0.82232 -1.22419 -1.53759 H -2.55076 -0.12407 0.09461 C -0.92563 -2.43946 1.10282 C -0.51028 -1.36731 0.14343 C 0.83593 -1.28908 0.164 C 1.34324 -2.30761 1.13749 H -1.24245 -0.79829 -0.43047 H 1.51441 -0.63809 -0.38835 O 0.23571 -2.98518 1.68544 O -1.99268 -2.90377 1.45744 O 2.44557 -2.64586 1.52526 The following ModRedundant input section has been read: B 3 17 F B 6 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 estimate D2E/DX2 ! ! R2 R(1,6) 1.3428 estimate D2E/DX2 ! ! R3 R(1,9) 1.0997 estimate D2E/DX2 ! ! R4 R(2,3) 1.3428 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.4833 estimate D2E/DX2 ! ! R7 R(3,7) 1.1003 estimate D2E/DX2 ! ! R8 R(3,17) 1.6 Frozen ! ! R9 R(3,20) 1.0134 estimate D2E/DX2 ! ! R10 R(4,5) 1.5205 estimate D2E/DX2 ! ! R11 R(4,10) 1.1261 estimate D2E/DX2 ! ! R12 R(4,11) 1.1234 estimate D2E/DX2 ! ! R13 R(5,6) 1.4833 estimate D2E/DX2 ! ! R14 R(5,12) 1.1234 estimate D2E/DX2 ! ! R15 R(5,13) 1.1261 estimate D2E/DX2 ! ! R16 R(5,19) 1.1094 estimate D2E/DX2 ! ! R17 R(6,14) 1.1003 estimate D2E/DX2 ! ! R18 R(6,16) 1.61 Frozen ! ! R19 R(6,19) 0.9407 estimate D2E/DX2 ! ! R20 R(15,16) 1.4975 estimate D2E/DX2 ! ! R21 R(15,21) 1.4092 estimate D2E/DX2 ! ! R22 R(15,22) 1.2165 estimate D2E/DX2 ! ! R23 R(16,17) 1.3486 estimate D2E/DX2 ! ! R24 R(16,19) 1.0905 estimate D2E/DX2 ! ! R25 R(17,18) 1.4975 estimate D2E/DX2 ! ! R26 R(17,20) 1.0905 estimate D2E/DX2 ! ! R27 R(18,21) 1.4092 estimate D2E/DX2 ! ! R28 R(18,23) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.5171 estimate D2E/DX2 ! ! A2 A(2,1,9) 117.4872 estimate D2E/DX2 ! ! A3 A(6,1,9) 121.9957 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5171 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.4872 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.9957 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.5155 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.6608 estimate D2E/DX2 ! ! A9 A(2,3,17) 74.6859 estimate D2E/DX2 ! ! A10 A(2,3,20) 116.173 estimate D2E/DX2 ! ! A11 A(4,3,7) 115.7937 estimate D2E/DX2 ! ! A12 A(4,3,17) 86.3575 estimate D2E/DX2 ! ! A13 A(4,3,20) 71.5302 estimate D2E/DX2 ! ! A14 A(7,3,17) 112.0046 estimate D2E/DX2 ! ! A15 A(7,3,20) 82.8995 estimate D2E/DX2 ! ! A16 A(3,4,5) 114.6138 estimate D2E/DX2 ! ! A17 A(3,4,10) 107.6697 estimate D2E/DX2 ! ! A18 A(3,4,11) 109.3599 estimate D2E/DX2 ! ! A19 A(5,4,10) 109.3521 estimate D2E/DX2 ! ! A20 A(5,4,11) 108.8639 estimate D2E/DX2 ! ! A21 A(10,4,11) 106.6883 estimate D2E/DX2 ! ! A22 A(4,5,6) 114.6138 estimate D2E/DX2 ! ! A23 A(4,5,12) 108.8639 estimate D2E/DX2 ! ! A24 A(4,5,13) 109.3521 estimate D2E/DX2 ! ! A25 A(4,5,19) 125.4195 estimate D2E/DX2 ! ! A26 A(6,5,12) 109.3599 estimate D2E/DX2 ! ! A27 A(6,5,13) 107.6697 estimate D2E/DX2 ! ! A28 A(12,5,13) 106.6883 estimate D2E/DX2 ! ! A29 A(12,5,19) 124.3103 estimate D2E/DX2 ! ! A30 A(13,5,19) 68.5131 estimate D2E/DX2 ! ! A31 A(1,6,5) 122.5155 estimate D2E/DX2 ! ! A32 A(1,6,14) 121.6608 estimate D2E/DX2 ! ! A33 A(1,6,16) 75.8503 estimate D2E/DX2 ! ! A34 A(1,6,19) 116.7415 estimate D2E/DX2 ! ! A35 A(5,6,14) 115.7937 estimate D2E/DX2 ! ! A36 A(5,6,16) 72.5026 estimate D2E/DX2 ! ! A37 A(14,6,16) 122.6007 estimate D2E/DX2 ! ! A38 A(14,6,19) 99.6349 estimate D2E/DX2 ! ! A39 A(16,15,21) 108.2733 estimate D2E/DX2 ! ! A40 A(16,15,22) 134.6932 estimate D2E/DX2 ! ! A41 A(21,15,22) 117.0335 estimate D2E/DX2 ! ! A42 A(6,16,15) 115.405 estimate D2E/DX2 ! ! A43 A(6,16,17) 122.5047 estimate D2E/DX2 ! ! A44 A(15,16,17) 107.9764 estimate D2E/DX2 ! ! A45 A(15,16,19) 121.6363 estimate D2E/DX2 ! ! A46 A(17,16,19) 130.3873 estimate D2E/DX2 ! ! A47 A(3,17,16) 112.0357 estimate D2E/DX2 ! ! A48 A(3,17,18) 123.6684 estimate D2E/DX2 ! ! A49 A(16,17,18) 107.9764 estimate D2E/DX2 ! ! A50 A(16,17,20) 130.3873 estimate D2E/DX2 ! ! A51 A(18,17,20) 121.6363 estimate D2E/DX2 ! ! A52 A(17,18,21) 108.2733 estimate D2E/DX2 ! ! A53 A(17,18,23) 134.6932 estimate D2E/DX2 ! ! A54 A(21,18,23) 117.0335 estimate D2E/DX2 ! ! A55 A(5,19,16) 112.7682 estimate D2E/DX2 ! ! A56 A(15,21,18) 107.5007 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 7.4297 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -172.5227 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -172.5227 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 7.5249 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.6591 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 179.5842 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 59.7607 estimate D2E/DX2 ! ! D8 D(2,1,6,19) 57.5182 estimate D2E/DX2 ! ! D9 D(9,1,6,5) -178.3907 estimate D2E/DX2 ! ! D10 D(9,1,6,14) -0.4656 estimate D2E/DX2 ! ! D11 D(9,1,6,16) -120.289 estimate D2E/DX2 ! ! D12 D(9,1,6,19) -122.5316 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 1.6591 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 179.5842 estimate D2E/DX2 ! ! D15 D(1,2,3,17) -73.7053 estimate D2E/DX2 ! ! D16 D(1,2,3,20) -82.2949 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -178.3907 estimate D2E/DX2 ! ! D18 D(8,2,3,7) -0.4656 estimate D2E/DX2 ! ! D19 D(8,2,3,17) 106.245 estimate D2E/DX2 ! ! D20 D(8,2,3,20) 97.6553 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -18.0675 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 103.8353 estimate D2E/DX2 ! ! D23 D(2,3,4,11) -140.6097 estimate D2E/DX2 ! ! D24 D(7,3,4,5) 163.894 estimate D2E/DX2 ! ! D25 D(7,3,4,10) -74.2032 estimate D2E/DX2 ! ! D26 D(7,3,4,11) 41.3518 estimate D2E/DX2 ! ! D27 D(17,3,4,5) 51.1745 estimate D2E/DX2 ! ! D28 D(17,3,4,10) 173.0773 estimate D2E/DX2 ! ! D29 D(17,3,4,11) -71.3677 estimate D2E/DX2 ! ! D30 D(20,3,4,5) 91.7223 estimate D2E/DX2 ! ! D31 D(20,3,4,10) -146.375 estimate D2E/DX2 ! ! D32 D(20,3,4,11) -30.8199 estimate D2E/DX2 ! ! D33 D(2,3,17,16) 63.7073 estimate D2E/DX2 ! ! D34 D(2,3,17,18) -68.334 estimate D2E/DX2 ! ! D35 D(4,3,17,16) -61.4539 estimate D2E/DX2 ! ! D36 D(4,3,17,18) 166.5049 estimate D2E/DX2 ! ! D37 D(7,3,17,16) -177.8481 estimate D2E/DX2 ! ! D38 D(7,3,17,18) 50.1107 estimate D2E/DX2 ! ! D39 D(3,4,5,6) 24.9734 estimate D2E/DX2 ! ! D40 D(3,4,5,12) 147.7836 estimate D2E/DX2 ! ! D41 D(3,4,5,13) -96.0081 estimate D2E/DX2 ! ! D42 D(3,4,5,19) -19.1057 estimate D2E/DX2 ! ! D43 D(10,4,5,6) -96.0081 estimate D2E/DX2 ! ! D44 D(10,4,5,12) 26.8021 estimate D2E/DX2 ! ! D45 D(10,4,5,13) 143.0104 estimate D2E/DX2 ! ! D46 D(10,4,5,19) -140.0872 estimate D2E/DX2 ! ! D47 D(11,4,5,6) 147.7836 estimate D2E/DX2 ! ! D48 D(11,4,5,12) -89.4062 estimate D2E/DX2 ! ! D49 D(11,4,5,13) 26.8021 estimate D2E/DX2 ! ! D50 D(11,4,5,19) 103.7045 estimate D2E/DX2 ! ! D51 D(4,5,6,1) -18.0675 estimate D2E/DX2 ! ! D52 D(4,5,6,14) 163.894 estimate D2E/DX2 ! ! D53 D(4,5,6,16) -77.7415 estimate D2E/DX2 ! ! D54 D(12,5,6,1) -140.6097 estimate D2E/DX2 ! ! D55 D(12,5,6,14) 41.3518 estimate D2E/DX2 ! ! D56 D(12,5,6,16) 159.7162 estimate D2E/DX2 ! ! D57 D(13,5,6,1) 103.8353 estimate D2E/DX2 ! ! D58 D(13,5,6,14) -74.2032 estimate D2E/DX2 ! ! D59 D(13,5,6,16) 44.1612 estimate D2E/DX2 ! ! D60 D(4,5,19,16) -20.4598 estimate D2E/DX2 ! ! D61 D(12,5,19,16) 174.6025 estimate D2E/DX2 ! ! D62 D(13,5,19,16) 78.5757 estimate D2E/DX2 ! ! D63 D(1,6,16,15) 73.5345 estimate D2E/DX2 ! ! D64 D(1,6,16,17) -61.5182 estimate D2E/DX2 ! ! D65 D(5,6,16,15) -155.111 estimate D2E/DX2 ! ! D66 D(5,6,16,17) 69.8363 estimate D2E/DX2 ! ! D67 D(14,6,16,15) -45.237 estimate D2E/DX2 ! ! D68 D(14,6,16,17) 179.7104 estimate D2E/DX2 ! ! D69 D(21,15,16,6) -141.2236 estimate D2E/DX2 ! ! D70 D(21,15,16,17) -0.006 estimate D2E/DX2 ! ! D71 D(21,15,16,19) -179.9687 estimate D2E/DX2 ! ! D72 D(22,15,16,6) 38.7722 estimate D2E/DX2 ! ! D73 D(22,15,16,17) 179.9897 estimate D2E/DX2 ! ! D74 D(22,15,16,19) 0.0271 estimate D2E/DX2 ! ! D75 D(16,15,21,18) 0.0097 estimate D2E/DX2 ! ! D76 D(22,15,21,18) -179.9869 estimate D2E/DX2 ! ! D77 D(6,16,17,3) -1.6086 estimate D2E/DX2 ! ! D78 D(6,16,17,18) 137.8641 estimate D2E/DX2 ! ! D79 D(6,16,17,20) -42.0941 estimate D2E/DX2 ! ! D80 D(15,16,17,3) -139.4727 estimate D2E/DX2 ! ! D81 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D82 D(15,16,17,20) -179.9583 estimate D2E/DX2 ! ! D83 D(19,16,17,3) 40.4855 estimate D2E/DX2 ! ! D84 D(19,16,17,18) 179.9583 estimate D2E/DX2 ! ! D85 D(19,16,17,20) 0.0 estimate D2E/DX2 ! ! D86 D(15,16,19,5) -171.5178 estimate D2E/DX2 ! ! D87 D(17,16,19,5) 8.5288 estimate D2E/DX2 ! ! D88 D(3,17,18,21) 133.6417 estimate D2E/DX2 ! ! D89 D(3,17,18,23) -46.3541 estimate D2E/DX2 ! ! D90 D(16,17,18,21) 0.006 estimate D2E/DX2 ! ! D91 D(16,17,18,23) -179.9897 estimate D2E/DX2 ! ! D92 D(20,17,18,21) 179.9687 estimate D2E/DX2 ! ! D93 D(20,17,18,23) -0.0271 estimate D2E/DX2 ! ! D94 D(17,18,21,15) -0.0097 estimate D2E/DX2 ! ! D95 D(23,18,21,15) 179.9869 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775068 0.046177 1.270444 2 6 0 0.672666 0.117099 1.270444 3 6 0 1.350039 0.225321 0.116102 4 6 0 0.672666 0.314063 -1.200563 5 6 0 -0.775068 -0.150787 -1.200563 6 6 0 -1.452441 -0.062045 0.116102 7 1 0 2.448362 0.287342 0.094615 8 1 0 1.182778 0.077993 2.243940 9 1 0 -1.285180 0.085283 2.243940 10 1 0 0.719918 1.387470 -1.537589 11 1 0 1.247127 -0.286908 -1.956173 12 1 0 -1.349529 0.450184 -1.956173 13 1 0 -0.822320 -1.224194 -1.537589 14 1 0 -2.550764 -0.124066 0.094615 15 6 0 -0.925634 -2.439459 1.102818 16 6 0 -0.510282 -1.367305 0.143432 17 6 0 0.835932 -1.289076 0.164003 18 6 0 1.343238 -2.307614 1.137489 19 1 0 -1.242449 -0.798293 -0.430475 20 1 0 1.514415 -0.638091 -0.388347 21 8 0 0.235707 -2.985182 1.685435 22 8 0 -1.992676 -2.903772 1.457443 23 8 0 2.445573 -2.645863 1.525264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449470 0.000000 3 C 2.425011 1.342778 0.000000 4 C 2.876382 2.478845 1.483346 0.000000 5 C 2.478845 2.876382 2.528071 1.520533 0.000000 6 C 1.342778 2.425011 2.817175 2.528071 1.483346 7 H 3.439656 2.136505 1.100283 2.198021 3.501420 8 H 2.186748 1.099745 2.139480 3.490064 3.968640 9 H 1.099745 2.186748 3.389939 3.968640 3.490064 10 H 3.452405 3.082389 2.117153 1.126065 2.171360 11 H 3.822470 3.302164 2.137123 1.123440 2.163041 12 H 3.302164 3.822470 3.410653 2.163041 1.123440 13 H 3.082389 3.452405 3.091105 2.171360 1.126065 14 H 2.136505 3.439656 3.916478 3.501420 2.198021 15 C 2.495828 3.019711 3.640515 3.929633 3.250578 16 C 1.827074 2.207482 2.449082 2.456153 1.832035 17 C 2.366946 1.796718 1.600000 2.111576 2.398555 18 C 3.169422 2.519242 2.731124 3.576220 3.821729 19 H 1.955684 2.720061 2.840339 2.344790 1.109390 20 H 2.908873 2.007596 1.013395 1.508255 2.477679 21 O 3.222270 3.160269 3.743244 4.405104 4.169467 22 O 3.196833 4.032949 4.771181 4.952122 4.015780 23 O 4.205300 3.292734 3.380774 4.397101 4.901844 6 7 8 9 10 6 C 0.000000 7 H 3.916478 0.000000 8 H 3.389939 2.503024 0.000000 9 H 2.139480 4.312744 2.467969 0.000000 10 H 3.091105 2.619521 4.028515 4.473932 0.000000 11 H 3.410653 2.445089 4.216425 4.918542 1.804634 12 H 2.137123 4.319285 4.918542 4.216425 2.310049 13 H 2.117153 3.955527 4.473932 4.028515 3.033033 14 H 1.100283 5.016026 4.312744 2.503024 3.955527 15 C 2.627401 4.453736 3.476367 2.793879 4.932036 16 C 1.610005 3.390253 3.060633 2.668823 3.453695 17 C 2.597027 2.256067 2.513029 3.273242 3.173764 18 C 3.728490 3.007106 2.634598 3.722738 4.604153 19 H 0.940694 3.882835 3.715118 2.816918 3.139132 20 H 3.064071 1.400691 2.748034 3.910235 2.460667 21 O 3.722551 4.258635 3.254522 3.471712 5.453663 22 O 3.188489 5.635897 4.426399 3.170738 5.894331 23 O 4.884299 3.263504 3.087158 4.679121 5.350396 11 12 13 14 15 11 H 0.000000 12 H 2.699246 0.000000 13 H 2.310049 1.804634 0.000000 14 H 4.319285 2.445089 2.619521 0.000000 15 C 4.325713 4.229321 2.908487 3.003093 0.000000 16 C 2.943482 2.901025 1.715716 2.389894 1.497483 17 C 2.380876 3.506624 2.376852 3.582146 2.303881 18 C 3.696382 4.942387 3.608252 4.584618 2.272964 19 H 2.964331 1.974315 1.258412 1.562687 2.268212 20 H 1.628758 3.441598 2.669195 4.125912 3.379695 21 O 4.643810 5.251288 3.822092 4.298967 1.409244 22 O 5.384893 4.828606 3.627800 3.145716 1.216521 23 O 4.372797 6.009053 4.699079 5.776643 3.403836 16 17 18 19 20 16 C 0.000000 17 C 1.348642 0.000000 18 C 2.303881 1.497483 0.000000 19 H 1.090510 2.216741 3.379695 0.000000 20 H 2.216741 1.090510 2.268212 2.761836 0.000000 21 O 2.356226 2.356226 1.409244 3.382973 3.382973 22 O 2.506960 3.504462 3.403836 2.925767 4.565078 23 O 3.504462 2.506960 1.216521 4.565078 2.925767 21 22 23 21 O 0.000000 22 O 2.241495 0.000000 23 O 2.241495 4.446254 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675254 0.713821 1.336557 2 6 0 0.550664 -0.729914 1.303836 3 6 0 1.221434 -1.451690 0.391609 4 6 0 2.140578 -0.833756 -0.595127 5 6 0 1.947881 0.661870 -0.790035 6 6 0 1.341733 1.362818 0.368228 7 1 0 1.145977 -2.548739 0.354030 8 1 0 -0.108735 -1.199485 2.048237 9 1 0 0.206905 1.244769 2.178092 10 1 0 3.194433 -1.032595 -0.251797 11 1 0 2.022093 -1.347578 -1.587128 12 1 0 2.941704 1.128053 -1.029009 13 1 0 1.284455 0.839460 -1.682418 14 1 0 1.442081 2.458512 0.370803 15 6 0 -1.210801 1.185143 -0.228630 16 6 0 0.156330 0.602142 -0.411712 17 6 0 0.038452 -0.741322 -0.418286 18 6 0 -1.409469 -1.079095 -0.239710 19 1 0 1.038958 1.234515 -0.513118 20 1 0 0.797560 -1.516718 -0.526580 21 8 0 -2.133585 0.124758 -0.128521 22 8 0 -1.656256 2.314695 -0.153746 23 8 0 -2.044880 -2.114490 -0.175420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3404114 1.0456049 0.7210117 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 491.6633888700 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.892738988929 A.U. after 24 cycles Convg = 0.7716D-08 -V/T = 1.0186 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.85509 -1.50431 -1.48742 -1.41153 -1.35747 Alpha occ. eigenvalues -- -1.24730 -1.12761 -0.97052 -0.94034 -0.92121 Alpha occ. eigenvalues -- -0.82422 -0.80610 -0.71564 -0.67643 -0.66954 Alpha occ. eigenvalues -- -0.64624 -0.63229 -0.61459 -0.59060 -0.58590 Alpha occ. eigenvalues -- -0.57181 -0.56001 -0.54587 -0.53530 -0.52197 Alpha occ. eigenvalues -- -0.48466 -0.48104 -0.46434 -0.44372 -0.43555 Alpha occ. eigenvalues -- -0.41787 -0.40280 -0.32972 -0.29449 Alpha virt. eigenvalues -- -0.00601 0.00638 0.02168 0.04525 0.05154 Alpha virt. eigenvalues -- 0.06107 0.06461 0.07446 0.07745 0.07861 Alpha virt. eigenvalues -- 0.09169 0.09693 0.10495 0.10748 0.11245 Alpha virt. eigenvalues -- 0.11844 0.12541 0.12685 0.13439 0.14010 Alpha virt. eigenvalues -- 0.14440 0.15961 0.16817 0.18116 0.18725 Alpha virt. eigenvalues -- 0.20672 0.24063 0.24592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292739 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.278036 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.980983 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.191151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245182 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.012294 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834983 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827865 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.889722 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879601 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901359 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.829063 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.818614 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.630839 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.441823 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.313631 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.630692 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.627573 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.713200 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.243515 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.294742 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.289111 Mulliken atomic charges: 1 1 C -0.292739 2 C -0.278036 3 C 0.019017 4 C -0.191151 5 C -0.245182 6 C -0.012294 7 H 0.165017 8 H 0.166718 9 H 0.172135 10 H 0.110278 11 H 0.120399 12 H 0.098641 13 H 0.170937 14 H 0.181386 15 C 0.369161 16 C -0.441823 17 C -0.313631 18 C 0.369308 19 H 0.372427 20 H 0.286800 21 O -0.243515 22 O -0.294742 23 O -0.289111 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.120604 2 C -0.111318 3 C 0.470834 4 C 0.039526 5 C 0.024396 6 C 0.541518 15 C 0.369161 16 C -0.441823 17 C -0.313631 18 C 0.369308 21 O -0.243515 22 O -0.294742 23 O -0.289111 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.8784 Y= -0.8185 Z= -0.9993 Tot= 7.9836 N-N= 4.916633888700D+02 E-N=-8.814788225347D+02 KE=-4.791546222133D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.083826921 0.126993192 0.170147866 2 6 -0.097324986 0.115733437 0.183491692 3 6 0.033349192 0.179518611 0.039008319 4 6 -0.040492538 0.132064651 -0.108246480 5 6 0.062725917 0.220939836 -0.259635750 6 6 -0.125064704 0.221482973 0.128661568 7 1 0.032296430 0.034400522 0.010409842 8 1 0.000082404 0.004918735 0.002029016 9 1 -0.000562832 -0.000306873 -0.000429497 10 1 -0.002993730 0.001252523 -0.003940660 11 1 -0.000823240 0.003142598 -0.018086527 12 1 0.002056716 0.006618532 -0.009412404 13 1 0.003662724 -0.017689553 -0.069872636 14 1 -0.026094940 0.012233314 0.008543419 15 6 0.014118316 -0.004038012 -0.002450202 16 6 -0.054536505 -0.290295433 0.103562016 17 6 0.093687607 -0.198898529 0.058489281 18 6 -0.012293344 -0.004625693 0.000948355 19 1 -0.084046443 -0.313288552 -0.095679114 20 1 0.114057502 -0.222945243 -0.133706497 21 8 0.004144943 -0.000632231 -0.006358136 22 8 -0.009104889 -0.004478896 0.001644015 23 8 0.009329478 -0.002099911 0.000882514 ------------------------------------------------------------------- Cartesian Forces: Max 0.313288552 RMS 0.102859428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.226910388 RMS 0.051908937 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00875 0.00906 0.00933 0.01195 0.01678 Eigenvalues --- 0.01876 0.02247 0.02301 0.02502 0.02580 Eigenvalues --- 0.02948 0.03181 0.03663 0.04170 0.04427 Eigenvalues --- 0.04577 0.05068 0.06871 0.07621 0.07733 Eigenvalues --- 0.07922 0.08216 0.09193 0.10003 0.11583 Eigenvalues --- 0.12649 0.14818 0.15342 0.16000 0.16000 Eigenvalues --- 0.16713 0.17087 0.17811 0.18962 0.23091 Eigenvalues --- 0.23815 0.24874 0.25000 0.25000 0.25691 Eigenvalues --- 0.28949 0.30835 0.30957 0.30957 0.31074 Eigenvalues --- 0.31217 0.31217 0.32222 0.32306 0.33240 Eigenvalues --- 0.33651 0.33651 0.33710 0.33710 0.39135 Eigenvalues --- 0.42877 0.45349 0.49630 0.54139 0.96941 Eigenvalues --- 0.969411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.37286342D-01 EMin= 8.75085882D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.03370826 RMS(Int)= 0.00066205 Iteration 2 RMS(Cart)= 0.00041192 RMS(Int)= 0.00036158 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00036158 Iteration 1 RMS(Cart)= 0.00007739 RMS(Int)= 0.00004528 Iteration 2 RMS(Cart)= 0.00003024 RMS(Int)= 0.00005038 Iteration 3 RMS(Cart)= 0.00001183 RMS(Int)= 0.00005472 Iteration 4 RMS(Cart)= 0.00000464 RMS(Int)= 0.00005669 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00005750 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00005782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73910 -0.03200 0.00000 -0.03739 -0.03725 2.70185 R2 2.53748 0.18355 0.00000 0.07733 0.07743 2.61491 R3 2.07822 -0.00013 0.00000 -0.00008 -0.00008 2.07814 R4 2.53748 0.18025 0.00000 0.07424 0.07427 2.61175 R5 2.07822 0.00166 0.00000 0.00099 0.00099 2.07921 R6 2.80312 0.17202 0.00000 0.09667 0.09692 2.90004 R7 2.07923 0.03397 0.00000 0.02028 0.02028 2.09951 R8 3.02356 0.22144 0.00000 0.00000 0.00000 3.02356 R9 1.91504 0.22691 0.00000 0.09003 0.09015 2.00519 R10 2.87339 0.03531 0.00000 0.00781 0.00837 2.88176 R11 2.12795 0.00225 0.00000 0.00139 0.00139 2.12934 R12 2.12299 0.01006 0.00000 0.00620 0.00620 2.12920 R13 2.80312 0.18800 0.00000 0.10069 0.10087 2.90398 R14 2.12299 0.00882 0.00000 0.00544 0.00544 2.12843 R15 2.12795 0.03762 0.00000 0.02327 0.02327 2.15122 R16 2.09644 0.21825 0.00000 0.12217 0.12193 2.21838 R17 2.07923 0.02519 0.00000 0.01504 0.01504 2.09427 R18 3.04247 0.22575 0.00000 0.00000 0.00000 3.04246 R19 1.77765 0.18616 0.00000 0.06449 0.06536 1.84302 R20 2.82983 -0.00339 0.00000 -0.00235 -0.00235 2.82748 R21 2.66309 0.01877 0.00000 0.00810 0.00809 2.67117 R22 2.29889 0.01017 0.00000 0.00334 0.00334 2.30223 R23 2.54856 0.11339 0.00000 0.07915 0.07850 2.62707 R24 2.06076 0.10631 0.00000 0.02234 0.02328 2.08404 R25 2.82983 -0.00448 0.00000 -0.00126 -0.00125 2.82858 R26 2.06076 0.06088 0.00000 -0.00024 0.00056 2.06132 R27 2.66309 0.01374 0.00000 0.00640 0.00639 2.66948 R28 2.29889 0.00932 0.00000 0.00306 0.00306 2.30195 A1 2.10342 -0.00648 0.00000 -0.00934 -0.00941 2.09401 A2 2.05054 0.00399 0.00000 0.00525 0.00529 2.05582 A3 2.12923 0.00249 0.00000 0.00409 0.00413 2.13335 A4 2.10342 -0.01351 0.00000 -0.01428 -0.01438 2.08904 A5 2.05054 0.00624 0.00000 0.00674 0.00679 2.05733 A6 2.12923 0.00727 0.00000 0.00754 0.00759 2.13682 A7 2.13830 0.01458 0.00000 0.02606 0.02468 2.16298 A8 2.12338 -0.01616 0.00000 -0.02144 -0.02168 2.10170 A9 1.30351 0.05516 0.00000 0.02929 0.02919 1.33271 A10 2.02760 0.01010 0.00000 0.03191 0.03053 2.05813 A11 2.02098 -0.00060 0.00000 -0.00660 -0.00683 2.01415 A12 1.50722 0.02505 0.00000 0.03334 0.03278 1.54000 A13 1.24844 0.05765 0.00000 0.03737 0.03666 1.28510 A14 1.95485 -0.01924 0.00000 -0.00152 -0.00161 1.95324 A15 1.44687 -0.00531 0.00000 -0.01358 -0.01277 1.43410 A16 2.00039 0.00500 0.00000 -0.01191 -0.01144 1.98894 A17 1.87919 -0.01343 0.00000 0.00132 0.00117 1.88036 A18 1.90869 0.01950 0.00000 0.01418 0.01399 1.92268 A19 1.90855 0.01189 0.00000 0.01102 0.01078 1.91934 A20 1.90003 -0.02134 0.00000 -0.00960 -0.00956 1.89048 A21 1.86206 -0.00179 0.00000 -0.00442 -0.00435 1.85772 A22 2.00039 -0.04042 0.00000 -0.03089 -0.03069 1.96969 A23 1.90003 0.01048 0.00000 0.00917 0.00918 1.90921 A24 1.90855 -0.00671 0.00000 -0.01159 -0.01115 1.89741 A25 2.18898 -0.02661 0.00000 -0.01257 -0.01276 2.17622 A26 1.90869 0.00915 0.00000 0.02000 0.01988 1.92857 A27 1.87919 0.04552 0.00000 0.02859 0.02826 1.90745 A28 1.86206 -0.01675 0.00000 -0.01456 -0.01484 1.84722 A29 2.16962 0.01814 0.00000 0.00254 0.00270 2.17233 A30 1.19578 0.01198 0.00000 0.02555 0.02554 1.22132 A31 2.13830 0.03684 0.00000 0.03896 0.03789 2.17619 A32 2.12338 -0.02402 0.00000 -0.02670 -0.02680 2.09658 A33 1.32384 0.05043 0.00000 0.02950 0.02937 1.35321 A34 2.03752 0.03172 0.00000 0.05232 0.05123 2.08875 A35 2.02098 -0.01112 0.00000 -0.01068 -0.01069 2.01029 A36 1.26541 0.03316 0.00000 0.03999 0.03947 1.30488 A37 2.13979 -0.02917 0.00000 -0.01329 -0.01366 2.12612 A38 1.73896 -0.01657 0.00000 -0.02303 -0.02206 1.71690 A39 1.88973 -0.00648 0.00000 -0.00385 -0.00390 1.88583 A40 2.35084 0.00264 0.00000 0.00152 0.00155 2.35239 A41 2.04262 0.00384 0.00000 0.00233 0.00235 2.04497 A42 2.01420 0.04468 0.00000 0.01828 0.01814 2.03234 A43 2.13811 -0.04603 0.00000 -0.02716 -0.02704 2.11107 A44 1.88454 -0.00849 0.00000 -0.00400 -0.00396 1.88058 A45 2.12295 0.02772 0.00000 0.01626 0.01609 2.13904 A46 2.27569 -0.01923 0.00000 -0.01224 -0.01236 2.26333 A47 1.95539 -0.03168 0.00000 -0.00707 -0.00749 1.94791 A48 2.15842 0.03124 0.00000 0.00849 0.00872 2.16714 A49 1.88454 -0.00694 0.00000 -0.01003 -0.00990 1.87464 A50 2.27569 0.01248 0.00000 0.02217 0.02180 2.29749 A51 2.12295 -0.00552 0.00000 -0.01212 -0.01260 2.11035 A52 1.88973 -0.00553 0.00000 -0.00029 -0.00032 1.88940 A53 2.35084 0.00052 0.00000 -0.00137 -0.00136 2.34948 A54 2.04262 0.00502 0.00000 0.00166 0.00167 2.04429 A55 1.96818 0.04628 0.00000 0.02453 0.02397 1.99214 A56 1.87624 0.02744 0.00000 0.01816 0.01808 1.89432 D1 0.12967 -0.00350 0.00000 -0.00409 -0.00424 0.12543 D2 -3.01109 -0.00788 0.00000 -0.00190 -0.00197 -3.01305 D3 -3.01109 -0.00022 0.00000 -0.00614 -0.00631 -3.01740 D4 0.13133 -0.00460 0.00000 -0.00395 -0.00404 0.12730 D5 0.02896 -0.04726 0.00000 -0.04680 -0.04739 -0.01843 D6 3.13434 0.01124 0.00000 0.00729 0.00678 3.14112 D7 1.04302 0.01851 0.00000 0.00790 0.00833 1.05135 D8 1.00388 0.02708 0.00000 0.01415 0.01443 1.01832 D9 -3.11350 -0.05070 0.00000 -0.04466 -0.04522 3.12446 D10 -0.00813 0.00781 0.00000 0.00943 0.00895 0.00082 D11 -2.09944 0.01508 0.00000 0.01004 0.01050 -2.08894 D12 -2.13858 0.02364 0.00000 0.01628 0.01660 -2.12198 D13 0.02896 0.05109 0.00000 0.05257 0.05290 0.08185 D14 3.13434 -0.02433 0.00000 -0.01621 -0.01571 3.11863 D15 -1.28640 -0.01441 0.00000 0.00061 0.00029 -1.28611 D16 -1.43632 -0.03374 0.00000 -0.02444 -0.02473 -1.46105 D17 -3.11350 0.05567 0.00000 0.05028 0.05051 -3.06299 D18 -0.00813 -0.01975 0.00000 -0.01850 -0.01809 -0.02622 D19 1.85432 -0.00983 0.00000 -0.00168 -0.00209 1.85223 D20 1.70441 -0.02916 0.00000 -0.02673 -0.02711 1.67729 D21 -0.31534 -0.06539 0.00000 -0.05729 -0.05751 -0.37285 D22 1.81227 -0.05675 0.00000 -0.05005 -0.05040 1.76186 D23 -2.45410 -0.05597 0.00000 -0.04717 -0.04755 -2.50165 D24 2.86049 0.00624 0.00000 0.00807 0.00830 2.86879 D25 -1.29509 0.01488 0.00000 0.01531 0.01541 -1.27968 D26 0.72173 0.01565 0.00000 0.01819 0.01827 0.73999 D27 0.89316 0.01538 0.00000 -0.00593 -0.00527 0.88790 D28 3.02077 0.02402 0.00000 0.00131 0.00184 3.02261 D29 -1.24560 0.02479 0.00000 0.00419 0.00470 -1.24090 D30 1.60086 -0.02305 0.00000 -0.00169 -0.00161 1.59925 D31 -2.55472 -0.01440 0.00000 0.00556 0.00550 -2.54922 D32 -0.53791 -0.01363 0.00000 0.00844 0.00836 -0.52955 D33 1.11190 -0.01054 0.00000 0.00320 0.00342 1.11532 D34 -1.19265 0.00517 0.00000 0.01904 0.01932 -1.17334 D35 -1.07257 -0.00172 0.00000 -0.00413 -0.00424 -1.07682 D36 2.90606 0.01400 0.00000 0.01171 0.01165 2.91771 D37 -3.10403 -0.00908 0.00000 -0.01075 -0.01058 -3.11461 D38 0.87460 0.00663 0.00000 0.00509 0.00532 0.87992 D39 0.43587 0.00044 0.00000 -0.00693 -0.00688 0.42898 D40 2.57931 -0.00797 0.00000 0.00450 0.00430 2.58361 D41 -1.67566 -0.02585 0.00000 -0.01419 -0.01449 -1.69015 D42 -0.33346 -0.02051 0.00000 0.00759 0.00743 -0.32603 D43 -1.67566 0.00556 0.00000 -0.00870 -0.00852 -1.68417 D44 0.46779 -0.00285 0.00000 0.00273 0.00267 0.47045 D45 2.49600 -0.02073 0.00000 -0.01596 -0.01612 2.47988 D46 -2.44498 -0.01539 0.00000 0.00582 0.00579 -2.43919 D47 2.57931 0.01306 0.00000 -0.00414 -0.00387 2.57544 D48 -1.56043 0.00465 0.00000 0.00730 0.00732 -1.55312 D49 0.46779 -0.01323 0.00000 -0.01140 -0.01147 0.45631 D50 1.80998 -0.00789 0.00000 0.01038 0.01044 1.82043 D51 -0.31534 0.03843 0.00000 0.04206 0.04237 -0.27297 D52 2.86049 -0.01656 0.00000 -0.00869 -0.00902 2.85147 D53 -1.35685 -0.03542 0.00000 -0.00730 -0.00825 -1.36510 D54 -2.45410 0.04636 0.00000 0.03661 0.03727 -2.41683 D55 0.72173 -0.00863 0.00000 -0.01414 -0.01413 0.70760 D56 2.78757 -0.02749 0.00000 -0.01276 -0.01336 2.77422 D57 1.81227 0.03671 0.00000 0.02789 0.02819 1.84046 D58 -1.29509 -0.01828 0.00000 -0.02285 -0.02320 -1.31829 D59 0.77076 -0.03714 0.00000 -0.02147 -0.02243 0.74833 D60 -0.35709 0.01880 0.00000 0.03393 0.03377 -0.32332 D61 3.04739 0.00668 0.00000 0.03712 0.03702 3.08441 D62 1.37140 0.02582 0.00000 0.03972 0.03986 1.41126 D63 1.28342 0.00155 0.00000 -0.01438 -0.01493 1.26849 D64 -1.07369 0.01532 0.00000 0.00310 0.00247 -1.07122 D65 -2.70720 -0.00641 0.00000 -0.01053 -0.01018 -2.71738 D66 1.21887 0.00736 0.00000 0.00696 0.00722 1.22610 D67 -0.78953 0.00214 0.00000 0.00076 0.00050 -0.78904 D68 3.13654 0.01591 0.00000 0.01825 0.01790 -3.12875 D69 -2.46482 0.02804 0.00000 0.02488 0.02484 -2.43998 D70 -0.00011 -0.00440 0.00000 -0.00206 -0.00206 -0.00217 D71 -3.14105 -0.01428 0.00000 -0.02346 -0.02380 3.11834 D72 0.67670 0.02722 0.00000 0.02587 0.02595 0.70265 D73 3.14141 -0.00522 0.00000 -0.00107 -0.00095 3.14046 D74 0.00047 -0.01510 0.00000 -0.02247 -0.02269 -0.02222 D75 0.00017 0.00519 0.00000 0.00080 0.00087 0.00104 D76 -3.14136 0.00585 0.00000 0.00001 -0.00002 -3.14138 D77 -0.02808 0.00339 0.00000 0.00015 0.00031 -0.02777 D78 2.40618 0.01099 0.00000 -0.00445 -0.00406 2.40212 D79 -0.73468 -0.01418 0.00000 -0.04601 -0.04596 -0.78064 D80 -2.43426 -0.00582 0.00000 0.00697 0.00672 -2.42754 D81 0.00000 0.00178 0.00000 0.00238 0.00235 0.00235 D82 -3.14086 -0.02339 0.00000 -0.03919 -0.03955 3.10277 D83 0.70661 0.00525 0.00000 0.03091 0.03054 0.73714 D84 3.14086 0.01285 0.00000 0.02631 0.02617 -3.11616 D85 0.00000 -0.01232 0.00000 -0.01525 -0.01573 -0.01573 D86 -2.99355 -0.01831 0.00000 -0.01749 -0.01717 -3.01072 D87 0.14886 -0.03066 0.00000 -0.04422 -0.04408 0.10478 D88 2.33249 -0.02455 0.00000 -0.01652 -0.01672 2.31577 D89 -0.80903 -0.02623 0.00000 -0.02156 -0.02157 -0.83060 D90 0.00011 0.00139 0.00000 -0.00195 -0.00187 -0.00177 D91 -3.14141 -0.00028 0.00000 -0.00699 -0.00672 3.13505 D92 3.14105 0.02392 0.00000 0.03525 0.03464 -3.10750 D93 -0.00047 0.02224 0.00000 0.03021 0.02979 0.02931 D94 -0.00017 -0.00413 0.00000 0.00061 0.00056 0.00039 D95 3.14136 -0.00280 0.00000 0.00464 0.00444 -3.13738 Item Value Threshold Converged? Maximum Force 0.188029 0.000450 NO RMS Force 0.042275 0.000300 NO Maximum Displacement 0.199043 0.001800 NO RMS Displacement 0.033628 0.001200 NO Predicted change in Energy=-1.854789D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762018 0.063614 1.319688 2 6 0 0.666147 0.131087 1.321656 3 6 0 1.349368 0.211824 0.122975 4 6 0 0.666377 0.339102 -1.245393 5 6 0 -0.783153 -0.134341 -1.260410 6 6 0 -1.446209 -0.070712 0.124445 7 1 0 2.457790 0.286771 0.111209 8 1 0 1.180672 0.113120 2.294041 9 1 0 -1.279344 0.120756 2.288428 10 1 0 0.721256 1.420516 -1.557180 11 1 0 1.237909 -0.245644 -2.020587 12 1 0 -1.367752 0.474730 -2.005974 13 1 0 -0.813369 -1.206104 -1.642918 14 1 0 -2.553173 -0.123709 0.120118 15 6 0 -0.937003 -2.462952 1.121576 16 6 0 -0.533045 -1.396389 0.153079 17 6 0 0.854228 -1.308798 0.173428 18 6 0 1.352643 -2.323049 1.154929 19 1 0 -1.265163 -0.836144 -0.452194 20 1 0 1.549863 -0.691442 -0.396499 21 8 0 0.236936 -2.994886 1.702060 22 8 0 -2.000071 -2.933914 1.485319 23 8 0 2.454121 -2.665157 1.546815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429760 0.000000 3 C 2.431469 1.382081 0.000000 4 C 2.948872 2.575464 1.534636 0.000000 5 C 2.587767 2.972875 2.565390 1.524962 0.000000 6 C 1.383751 2.436409 2.809819 2.550965 1.536722 7 H 3.446358 2.167811 1.111015 2.247725 3.544345 8 H 2.173904 1.100268 2.179846 3.583736 4.068410 9 H 1.099703 2.172484 3.406994 4.039974 3.592427 10 H 3.509652 3.154895 2.162957 1.126800 2.183780 11 H 3.905481 3.411660 2.194665 1.126722 2.162163 12 H 3.405284 3.915094 3.461833 2.175904 1.126317 13 H 3.223640 3.572919 3.131506 2.176082 1.138377 14 H 2.163861 3.445669 3.916940 3.527650 2.244759 15 C 2.540355 3.056004 3.657748 4.003108 3.334660 16 C 1.882821 2.266455 2.476032 2.531060 1.911353 17 C 2.410328 1.851235 1.599999 2.182639 2.473107 18 C 3.192976 2.553793 2.736881 3.649597 3.896913 19 H 2.049947 2.795002 2.874861 2.396082 1.173914 20 H 2.976609 2.099896 1.061102 1.600997 2.549444 21 O 3.240145 3.178150 3.743528 4.470724 4.242585 22 O 3.247366 4.065678 4.792744 5.027859 4.105793 23 O 4.223900 3.326639 3.394822 4.474151 4.976493 6 7 8 9 10 6 C 0.000000 7 H 3.920354 0.000000 8 H 3.411956 2.534944 0.000000 9 H 2.178836 4.328280 2.460034 0.000000 10 H 3.122424 2.661663 4.092951 4.525536 0.000000 11 H 3.440386 2.513191 4.329896 5.003840 1.804928 12 H 2.200534 4.376364 5.011522 4.309873 2.336639 13 H 2.193895 4.000764 4.606104 4.175305 3.043281 14 H 1.108240 5.027755 4.327081 2.526652 3.989968 15 C 2.641283 4.484020 3.534879 2.855571 5.000688 16 C 1.610003 3.432182 3.130361 2.723675 3.526076 17 C 2.612904 2.262989 2.573988 3.327007 3.234477 18 C 3.737445 3.020242 2.694823 3.766212 4.665669 19 H 0.975283 3.929215 3.798028 2.902906 3.203025 20 H 3.103729 1.427935 2.832424 3.984082 2.548359 21 O 3.724600 4.269926 3.301633 3.514279 5.509354 22 O 3.218178 5.668643 4.478345 3.239667 5.968542 23 O 4.895596 3.282508 3.146242 4.716997 5.415748 11 12 13 14 15 11 H 0.000000 12 H 2.703446 0.000000 13 H 2.296270 1.806752 0.000000 14 H 4.355432 2.506715 2.703109 0.000000 15 C 4.418131 4.312434 3.039306 3.014462 0.000000 16 C 3.030729 2.976463 1.827675 2.387827 1.496237 17 C 2.468037 3.587194 2.467902 3.608000 2.332288 18 C 3.796403 5.021894 3.710407 4.600362 2.294158 19 H 3.012294 2.035472 1.326202 1.579264 2.287126 20 H 1.712808 3.530275 2.720901 4.174221 3.409883 21 O 4.734805 5.325671 3.935957 4.304754 1.413523 22 O 5.477471 4.920144 3.765562 3.172846 1.218289 23 O 4.478791 6.089985 4.793717 5.793739 3.423658 16 17 18 19 20 16 C 0.000000 17 C 1.390185 0.000000 18 C 2.327707 1.496819 0.000000 19 H 1.102826 2.259784 3.412717 0.000000 20 H 2.266604 1.090804 2.260081 2.819292 0.000000 21 O 2.355293 2.358105 1.412628 3.399600 3.381358 22 O 2.508189 3.536819 3.423887 2.948676 4.601299 23 O 3.532058 2.507102 1.218141 4.601564 2.913710 21 22 23 21 O 0.000000 22 O 2.248309 0.000000 23 O 2.246938 4.462716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650951 0.700033 1.390876 2 6 0 0.533986 -0.724475 1.354692 3 6 0 1.221627 -1.443716 0.395532 4 6 0 2.208665 -0.818874 -0.599675 5 6 0 2.010889 0.678420 -0.810632 6 6 0 1.327022 1.364096 0.382552 7 1 0 1.156734 -2.552538 0.369922 8 1 0 -0.112874 -1.206702 2.102769 9 1 0 0.189042 1.231106 2.235831 10 1 0 3.250911 -1.019869 -0.221514 11 1 0 2.128110 -1.331083 -1.600003 12 1 0 3.005952 1.160451 -1.025308 13 1 0 1.381352 0.835457 -1.746007 14 1 0 1.418767 2.468240 0.407923 15 6 0 -1.234167 1.191610 -0.239489 16 6 0 0.140518 0.629148 -0.420049 17 6 0 0.033720 -0.756909 -0.427372 18 6 0 -1.414030 -1.095437 -0.254493 19 1 0 1.031616 1.267372 -0.541870 20 1 0 0.779998 -1.540579 -0.564426 21 8 0 -2.140574 0.111076 -0.145048 22 8 0 -1.698441 2.315406 -0.163575 23 8 0 -2.049074 -2.133385 -0.197499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3138916 1.0120243 0.7080779 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 487.3270482303 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.715927487516 A.U. after 19 cycles Convg = 0.4014D-08 -V/T = 1.0150 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 0.067958268 0.114079140 0.115024736 2 6 -0.080575374 0.110515352 0.128127447 3 6 0.000255169 0.134471400 0.026586211 4 6 -0.025161427 0.102984629 -0.054217660 5 6 0.045655150 0.189144410 -0.186868209 6 6 -0.069370703 0.177675434 0.110716393 7 1 0.020001750 0.032027442 0.008826001 8 1 0.001885448 0.003793671 -0.001742256 9 1 -0.002535806 -0.001854313 -0.003163122 10 1 -0.002771289 -0.001361747 -0.000698117 11 1 -0.000164872 0.003578002 -0.007220227 12 1 0.002656991 0.004629343 -0.001912743 13 1 0.003333209 -0.004652906 -0.048891044 14 1 -0.016938648 0.012141686 0.007712761 15 6 0.020611645 0.001404542 -0.005341115 16 6 -0.025573005 -0.248248041 0.094758500 17 6 0.050097368 -0.164924626 0.045938707 18 6 -0.019344967 -0.001420583 -0.000243695 19 1 -0.070587495 -0.271530880 -0.099552740 20 1 0.096226830 -0.187782520 -0.122047089 21 8 0.003570522 -0.000129591 -0.006915390 22 8 -0.004427750 -0.003076466 0.000927061 23 8 0.005198988 -0.001463378 0.000195590 ------------------------------------------------------------------- Cartesian Forces: Max 0.271530880 RMS 0.083145812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.192470726 RMS 0.040499932 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= -1.77D-01 DEPred=-1.85D-01 R= 9.53D-01 SS= 1.41D+00 RLast= 3.68D-01 DXNew= 5.0454D-01 1.1045D+00 Trust test= 9.53D-01 RLast= 3.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06574430 RMS(Int)= 0.00365630 Iteration 2 RMS(Cart)= 0.00241083 RMS(Int)= 0.00210219 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.00210217 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00210217 Iteration 1 RMS(Cart)= 0.00041745 RMS(Int)= 0.00022997 Iteration 2 RMS(Cart)= 0.00015695 RMS(Int)= 0.00025552 Iteration 3 RMS(Cart)= 0.00005901 RMS(Int)= 0.00027635 Iteration 4 RMS(Cart)= 0.00002219 RMS(Int)= 0.00028538 Iteration 5 RMS(Cart)= 0.00000835 RMS(Int)= 0.00028892 Iteration 6 RMS(Cart)= 0.00000315 RMS(Int)= 0.00029027 Iteration 7 RMS(Cart)= 0.00000119 RMS(Int)= 0.00029078 Iteration 8 RMS(Cart)= 0.00000045 RMS(Int)= 0.00029098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70185 -0.03771 -0.07450 0.00000 -0.07361 2.62824 R2 2.61491 0.12291 0.15486 0.00000 0.15546 2.77037 R3 2.07814 -0.00169 -0.00016 0.00000 -0.00016 2.07798 R4 2.61175 0.12094 0.14854 0.00000 0.14879 2.76054 R5 2.07921 -0.00072 0.00198 0.00000 0.00198 2.08119 R6 2.90004 0.09674 0.19385 0.00000 0.19514 3.09518 R7 2.09951 0.02202 0.04056 0.00000 0.04056 2.14007 R8 3.02356 0.18478 0.00000 0.00000 0.00000 3.02356 R9 2.00519 0.19247 0.18031 0.00000 0.18060 2.18579 R10 2.88176 0.01672 0.01674 0.00000 0.01963 2.90139 R11 2.12934 -0.00125 0.00278 0.00000 0.00278 2.13212 R12 2.12920 0.00303 0.01240 0.00000 0.01240 2.14160 R13 2.90398 0.12997 0.20173 0.00000 0.20298 3.10696 R14 2.12843 0.00239 0.01087 0.00000 0.01087 2.13930 R15 2.15122 0.02072 0.04653 0.00000 0.04653 2.19776 R16 2.21838 0.16851 0.24387 0.00000 0.24206 2.46044 R17 2.09427 0.01631 0.03008 0.00000 0.03008 2.12435 R18 3.04246 0.19052 -0.00001 0.00000 0.00000 3.04247 R19 1.84302 0.15801 0.13073 0.00000 0.13518 1.97819 R20 2.82748 -0.00990 -0.00471 0.00000 -0.00473 2.82275 R21 2.67117 0.00744 0.01617 0.00000 0.01617 2.68734 R22 2.30223 0.00533 0.00668 0.00000 0.00668 2.30892 R23 2.62707 0.06554 0.15701 0.00000 0.15344 2.78051 R24 2.08404 0.08621 0.04655 0.00000 0.05117 2.13521 R25 2.82858 -0.00811 -0.00251 0.00000 -0.00250 2.82608 R26 2.06132 0.05238 0.00111 0.00000 0.00523 2.06655 R27 2.66948 0.00308 0.01279 0.00000 0.01280 2.68228 R28 2.30195 0.00517 0.00612 0.00000 0.00612 2.30807 A1 2.09401 -0.00389 -0.01882 0.00000 -0.01892 2.07509 A2 2.05582 0.00596 0.01057 0.00000 0.01061 2.06643 A3 2.13335 -0.00206 0.00825 0.00000 0.00830 2.14165 A4 2.08904 -0.00999 -0.02876 0.00000 -0.02907 2.05997 A5 2.05733 0.00782 0.01357 0.00000 0.01372 2.07105 A6 2.13682 0.00218 0.01518 0.00000 0.01532 2.15214 A7 2.16298 0.00676 0.04936 0.00000 0.04089 2.20386 A8 2.10170 -0.01188 -0.04336 0.00000 -0.04438 2.05732 A9 1.33271 0.04799 0.05838 0.00000 0.05754 1.39024 A10 2.05813 0.01141 0.06106 0.00000 0.05312 2.11126 A11 2.01415 -0.00032 -0.01365 0.00000 -0.01485 1.99931 A12 1.54000 0.01811 0.06556 0.00000 0.06234 1.60235 A13 1.28510 0.04272 0.07332 0.00000 0.06922 1.35432 A14 1.95324 -0.01468 -0.00322 0.00000 -0.00362 1.94962 A15 1.43410 -0.00145 -0.02553 0.00000 -0.02084 1.41326 A16 1.98894 0.01115 -0.02289 0.00000 -0.02021 1.96874 A17 1.88036 -0.01407 0.00234 0.00000 0.00152 1.88188 A18 1.92268 0.01130 0.02799 0.00000 0.02689 1.94957 A19 1.91934 0.00845 0.02157 0.00000 0.02021 1.93955 A20 1.89048 -0.01807 -0.01911 0.00000 -0.01890 1.87158 A21 1.85772 0.00094 -0.00869 0.00000 -0.00824 1.84948 A22 1.96969 -0.03565 -0.06139 0.00000 -0.05986 1.90983 A23 1.90921 0.01048 0.01836 0.00000 0.01836 1.92757 A24 1.89741 -0.00401 -0.02230 0.00000 -0.01977 1.87764 A25 2.17622 -0.02060 -0.02552 0.00000 -0.02647 2.14976 A26 1.92857 0.00510 0.03976 0.00000 0.03880 1.96737 A27 1.90745 0.03832 0.05653 0.00000 0.05457 1.96203 A28 1.84722 -0.01280 -0.02968 0.00000 -0.03120 1.81602 A29 2.17233 0.01268 0.00541 0.00000 0.00626 2.17859 A30 1.22132 0.00366 0.05107 0.00000 0.05096 1.27227 A31 2.17619 0.02431 0.07578 0.00000 0.06879 2.24498 A32 2.09658 -0.01900 -0.05360 0.00000 -0.05354 2.04304 A33 1.35321 0.04448 0.05875 0.00000 0.05747 1.41068 A34 2.08875 0.02492 0.10246 0.00000 0.09533 2.18409 A35 2.01029 -0.00604 -0.02139 0.00000 -0.02125 1.98904 A36 1.30488 0.02369 0.07895 0.00000 0.07563 1.38051 A37 2.12612 -0.02482 -0.02732 0.00000 -0.02932 2.09680 A38 1.71690 -0.01287 -0.04412 0.00000 -0.03822 1.67867 A39 1.88583 -0.00222 -0.00779 0.00000 -0.00809 1.87774 A40 2.35239 0.00149 0.00309 0.00000 0.00323 2.35562 A41 2.04497 0.00073 0.00470 0.00000 0.00485 2.04982 A42 2.03234 0.03855 0.03628 0.00000 0.03539 2.06773 A43 2.11107 -0.04066 -0.05407 0.00000 -0.05307 2.05800 A44 1.88058 -0.00506 -0.00792 0.00000 -0.00773 1.87285 A45 2.13904 0.02093 0.03217 0.00000 0.03108 2.17012 A46 2.26333 -0.01604 -0.02471 0.00000 -0.02534 2.23799 A47 1.94791 -0.02551 -0.01497 0.00000 -0.01740 1.93051 A48 2.16714 0.02492 0.01743 0.00000 0.01869 2.18582 A49 1.87464 -0.00574 -0.01981 0.00000 -0.01908 1.85556 A50 2.29749 0.01058 0.04361 0.00000 0.04121 2.33870 A51 2.11035 -0.00558 -0.02521 0.00000 -0.02779 2.08256 A52 1.88940 -0.00136 -0.00064 0.00000 -0.00091 1.88850 A53 2.34948 -0.00060 -0.00271 0.00000 -0.00261 2.34687 A54 2.04429 0.00195 0.00334 0.00000 0.00346 2.04775 A55 1.99214 0.03186 0.04793 0.00000 0.04467 2.03681 A56 1.89432 0.01438 0.03616 0.00000 0.03578 1.93010 D1 0.12543 -0.00178 -0.00848 0.00000 -0.00944 0.11600 D2 -3.01305 -0.00430 -0.00393 0.00000 -0.00443 -3.01748 D3 -3.01740 -0.00026 -0.01263 0.00000 -0.01360 -3.03100 D4 0.12730 -0.00278 -0.00808 0.00000 -0.00859 0.11870 D5 -0.01843 -0.04204 -0.09478 0.00000 -0.09806 -0.11649 D6 3.14112 0.00944 0.01356 0.00000 0.01084 -3.13123 D7 1.05135 0.01556 0.01666 0.00000 0.01932 1.07067 D8 1.01832 0.02312 0.02887 0.00000 0.03073 1.04905 D9 3.12446 -0.04364 -0.09044 0.00000 -0.09371 3.03075 D10 0.00082 0.00784 0.01790 0.00000 0.01519 0.01601 D11 -2.08894 0.01395 0.02100 0.00000 0.02367 -2.06527 D12 -2.12198 0.02152 0.03320 0.00000 0.03508 -2.08689 D13 0.08185 0.04421 0.10579 0.00000 0.10720 0.18905 D14 3.11863 -0.02107 -0.03142 0.00000 -0.02863 3.09000 D15 -1.28611 -0.01146 0.00058 0.00000 -0.00132 -1.28743 D16 -1.46105 -0.02269 -0.04946 0.00000 -0.05070 -1.51175 D17 -3.06299 0.04686 0.10103 0.00000 0.10193 -2.96106 D18 -0.02622 -0.01842 -0.03618 0.00000 -0.03390 -0.06011 D19 1.85223 -0.00881 -0.00418 0.00000 -0.00659 1.84564 D20 1.67729 -0.02004 -0.05423 0.00000 -0.05597 1.62132 D21 -0.37285 -0.05748 -0.11503 0.00000 -0.11600 -0.48885 D22 1.76186 -0.04957 -0.10081 0.00000 -0.10248 1.65939 D23 -2.50165 -0.05034 -0.09509 0.00000 -0.09690 -2.59855 D24 2.86879 0.00550 0.01660 0.00000 0.01769 2.88648 D25 -1.27968 0.01341 0.03082 0.00000 0.03121 -1.24847 D26 0.73999 0.01264 0.03653 0.00000 0.03678 0.77677 D27 0.88790 0.01287 -0.01053 0.00000 -0.00699 0.88091 D28 3.02261 0.02078 0.00369 0.00000 0.00653 3.02914 D29 -1.24090 0.02001 0.00940 0.00000 0.01210 -1.22880 D30 1.59925 -0.01805 -0.00322 0.00000 -0.00283 1.59641 D31 -2.54922 -0.01014 0.01100 0.00000 0.01069 -2.53853 D32 -0.52955 -0.01091 0.01672 0.00000 0.01626 -0.51329 D33 1.11532 -0.01144 0.00683 0.00000 0.00795 1.12327 D34 -1.17334 0.00194 0.03863 0.00000 0.04019 -1.13315 D35 -1.07682 -0.00259 -0.00849 0.00000 -0.00914 -1.08596 D36 2.91771 0.01079 0.02331 0.00000 0.02310 2.94081 D37 -3.11461 -0.00765 -0.02116 0.00000 -0.02015 -3.13476 D38 0.87992 0.00573 0.01064 0.00000 0.01209 0.89201 D39 0.42898 0.00327 -0.01377 0.00000 -0.01327 0.41572 D40 2.58361 -0.00738 0.00860 0.00000 0.00763 2.59124 D41 -1.69015 -0.01915 -0.02898 0.00000 -0.03050 -1.72064 D42 -0.32603 -0.02132 0.01485 0.00000 0.01401 -0.31203 D43 -1.68417 0.00753 -0.01703 0.00000 -0.01590 -1.70007 D44 0.47045 -0.00312 0.00534 0.00000 0.00500 0.47545 D45 2.47988 -0.01489 -0.03224 0.00000 -0.03313 2.44675 D46 -2.43919 -0.01706 0.01159 0.00000 0.01137 -2.42782 D47 2.57544 0.01202 -0.00774 0.00000 -0.00612 2.56933 D48 -1.55312 0.00137 0.01463 0.00000 0.01479 -1.53833 D49 0.45631 -0.01040 -0.02294 0.00000 -0.02334 0.43297 D50 1.82043 -0.01257 0.02088 0.00000 0.02116 1.84158 D51 -0.27297 0.03487 0.08474 0.00000 0.08667 -0.18629 D52 2.85147 -0.01447 -0.01805 0.00000 -0.01977 2.83170 D53 -1.36510 -0.03243 -0.01651 0.00000 -0.02184 -1.38694 D54 -2.41683 0.04301 0.07453 0.00000 0.07837 -2.33846 D55 0.70760 -0.00633 -0.02826 0.00000 -0.02807 0.67953 D56 2.77422 -0.02428 -0.02672 0.00000 -0.03014 2.74407 D57 1.84046 0.03309 0.05639 0.00000 0.05834 1.89880 D58 -1.31829 -0.01625 -0.04640 0.00000 -0.04810 -1.36639 D59 0.74833 -0.03421 -0.04486 0.00000 -0.05017 0.69815 D60 -0.32332 0.01778 0.06755 0.00000 0.06665 -0.25666 D61 3.08441 0.00306 0.07404 0.00000 0.07336 -3.12542 D62 1.41126 0.02040 0.07971 0.00000 0.08020 1.49146 D63 1.26849 0.00321 -0.02986 0.00000 -0.03288 1.23561 D64 -1.07122 0.01296 0.00494 0.00000 0.00142 -1.06981 D65 -2.71738 -0.00608 -0.02036 0.00000 -0.01833 -2.73571 D66 1.22610 0.00366 0.01444 0.00000 0.01597 1.24207 D67 -0.78904 0.00155 0.00100 0.00000 -0.00068 -0.78972 D68 -3.12875 0.01130 0.03580 0.00000 0.03362 -3.09513 D69 -2.43998 0.02423 0.04967 0.00000 0.04924 -2.39074 D70 -0.00217 -0.00310 -0.00413 0.00000 -0.00411 -0.00628 D71 3.11834 -0.01152 -0.04760 0.00000 -0.04955 3.06879 D72 0.70265 0.02309 0.05189 0.00000 0.05220 0.75485 D73 3.14046 -0.00424 -0.00191 0.00000 -0.00115 3.13931 D74 -0.02222 -0.01267 -0.04538 0.00000 -0.04659 -0.06881 D75 0.00104 0.00441 0.00174 0.00000 0.00215 0.00319 D76 -3.14138 0.00532 -0.00003 0.00000 -0.00021 -3.14159 D77 -0.02777 0.00499 0.00062 0.00000 0.00148 -0.02629 D78 2.40212 0.01106 -0.00812 0.00000 -0.00593 2.39619 D79 -0.78064 -0.01081 -0.09191 0.00000 -0.09154 -0.87218 D80 -2.42754 -0.00542 0.01343 0.00000 0.01189 -2.41565 D81 0.00235 0.00064 0.00469 0.00000 0.00448 0.00682 D82 3.10277 -0.02122 -0.07910 0.00000 -0.08113 3.02164 D83 0.73714 0.00319 0.06107 0.00000 0.05873 0.79587 D84 -3.11616 0.00926 0.05233 0.00000 0.05131 -3.06484 D85 -0.01573 -0.01261 -0.03146 0.00000 -0.03429 -0.05002 D86 -3.01072 -0.02113 -0.03434 0.00000 -0.03254 -3.04326 D87 0.10478 -0.03125 -0.08815 0.00000 -0.08732 0.01746 D88 2.31577 -0.01955 -0.03344 0.00000 -0.03468 2.28109 D89 -0.83060 -0.02179 -0.04314 0.00000 -0.04318 -0.87379 D90 -0.00177 0.00205 -0.00374 0.00000 -0.00325 -0.00502 D91 3.13505 -0.00019 -0.01345 0.00000 -0.01176 3.12329 D92 -3.10750 0.02064 0.06928 0.00000 0.06540 -3.04210 D93 0.02931 0.01840 0.05957 0.00000 0.05689 0.08621 D94 0.00039 -0.00400 0.00111 0.00000 0.00074 0.00113 D95 -3.13738 -0.00220 0.00888 0.00000 0.00759 -3.12979 Item Value Threshold Converged? Maximum Force 0.141896 0.000450 NO RMS Force 0.031719 0.000300 NO Maximum Displacement 0.392535 0.001800 NO RMS Displacement 0.066690 0.001200 NO Predicted change in Energy=-2.073985D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735274 0.100263 1.416839 2 6 0 0.654111 0.162822 1.423000 3 6 0 1.345998 0.183861 0.136598 4 6 0 0.653013 0.389567 -1.333153 5 6 0 -0.801322 -0.100428 -1.379065 6 6 0 -1.430150 -0.089717 0.140025 7 1 0 2.473809 0.286338 0.143577 8 1 0 1.177550 0.186121 2.391693 9 1 0 -1.267101 0.190717 2.375039 10 1 0 0.721847 1.484332 -1.597253 11 1 0 1.219273 -0.163060 -2.144503 12 1 0 -1.405386 0.521773 -2.106770 13 1 0 -0.799104 -1.163531 -1.850639 14 1 0 -2.553348 -0.125538 0.169495 15 6 0 -0.959518 -2.509883 1.158680 16 6 0 -0.576704 -1.454500 0.173357 17 6 0 0.890760 -1.348973 0.192957 18 6 0 1.371108 -2.355687 1.189100 19 1 0 -1.307806 -0.912126 -0.495976 20 1 0 1.620896 -0.799156 -0.407460 21 8 0 0.238707 -3.015970 1.733527 22 8 0 -2.014928 -2.993216 1.539935 23 8 0 2.470577 -2.705728 1.589608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390807 0.000000 3 C 2.444934 1.460815 0.000000 4 C 3.094106 2.765464 1.637898 0.000000 5 C 2.803876 3.168462 2.643679 1.535347 0.000000 6 C 1.466014 2.460476 2.789598 2.596061 1.644134 7 H 3.457461 2.227887 1.132479 2.346634 3.632425 8 H 2.148629 1.101316 2.261379 3.767095 4.268098 9 H 1.099621 2.144344 3.440778 4.180558 3.794076 10 H 3.622651 3.297408 2.255444 1.128272 2.208871 11 H 4.070965 3.626663 2.310808 1.133286 2.161624 12 H 3.611446 4.102395 3.566090 2.202945 1.132069 13 H 3.503950 3.819392 3.219633 2.188275 1.163003 14 H 2.216359 3.455752 3.911740 3.578273 2.338433 15 C 2.632450 3.133212 3.690029 4.149252 3.502949 16 C 1.997168 2.385842 2.526334 2.679992 2.072192 17 C 2.498432 1.963296 1.600000 2.325523 2.625502 18 C 3.243517 2.629008 2.749127 3.796557 4.049829 19 H 2.238657 2.947389 2.940070 2.498015 1.302008 20 H 3.112645 2.282686 1.156672 1.790745 2.701736 21 O 3.280220 3.220824 3.743688 4.601506 4.389792 22 O 3.349967 4.134975 4.833115 5.178394 4.285047 23 O 4.263909 3.399395 3.424273 4.628923 5.128931 6 7 8 9 10 6 C 0.000000 7 H 3.922031 0.000000 8 H 3.456326 2.596989 0.000000 9 H 2.258431 4.356945 2.444712 0.000000 10 H 3.182272 2.745005 4.219562 4.626926 0.000000 11 H 3.499127 2.647854 4.549807 5.170442 1.805773 12 H 2.328653 4.490840 5.198114 4.496146 2.389821 13 H 2.348199 4.097680 4.870944 4.461991 3.064094 14 H 1.124156 5.044069 4.353722 2.572716 4.054625 15 C 2.667649 4.542798 3.654561 2.977814 5.135748 16 C 1.610004 3.512412 3.269565 2.833865 3.668518 17 C 2.641051 2.276560 2.696887 3.433437 3.355741 18 C 3.752629 3.047846 2.818596 3.853670 4.788638 19 H 1.046815 4.018203 3.965069 3.075816 3.327958 20 H 3.179925 1.486404 3.000430 4.130699 2.727309 21 O 3.726565 4.292885 3.401175 3.600255 5.619630 22 O 3.275976 5.731845 4.585367 3.375511 6.113945 23 O 4.915330 3.323172 3.267728 4.793384 5.547138 11 12 13 14 15 11 H 0.000000 12 H 2.712794 0.000000 13 H 2.271815 1.809262 0.000000 14 H 4.425909 2.630250 2.869799 0.000000 15 C 4.600622 4.478046 3.300666 3.033790 0.000000 16 C 3.204033 3.129112 2.056862 2.381864 1.493734 17 C 2.641596 3.749763 2.658254 3.655027 2.388276 18 C 3.992941 5.181839 3.920595 4.627582 2.335919 19 H 3.108837 2.158759 1.468704 1.616462 2.326375 20 H 1.892944 3.713609 2.841115 4.267430 3.469570 21 O 4.913219 5.474171 4.165913 4.312350 1.422081 22 O 5.660823 5.101485 4.040045 3.223597 1.221825 23 O 4.687698 6.253244 4.990439 5.823566 3.462601 16 17 18 19 20 16 C 0.000000 17 C 1.471384 0.000000 18 C 2.374415 1.495496 0.000000 19 H 1.129905 2.345028 3.478495 0.000000 20 H 2.365644 1.093571 2.243700 2.932216 0.000000 21 O 2.353129 2.361654 1.419403 3.433446 3.377653 22 O 2.510711 3.600126 3.463346 2.995980 4.671773 23 O 3.585702 2.507437 1.221379 4.673633 2.888816 21 22 23 21 O 0.000000 22 O 2.262049 0.000000 23 O 2.257921 4.494983 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605527 0.666261 1.499011 2 6 0 0.499785 -0.719848 1.455855 3 6 0 1.216821 -1.430428 0.399959 4 6 0 2.341322 -0.793022 -0.605984 5 6 0 2.140369 0.709904 -0.847066 6 6 0 1.301211 1.357876 0.409566 7 1 0 1.170641 -2.561962 0.397532 8 1 0 -0.123089 -1.225847 2.210103 9 1 0 0.157083 1.198712 2.350223 10 1 0 3.358157 -1.001594 -0.163783 11 1 0 2.332248 -1.299822 -1.619595 12 1 0 3.136750 1.219820 -1.016744 13 1 0 1.584495 0.831743 -1.861331 14 1 0 1.377575 2.477172 0.480782 15 6 0 -1.276810 1.208338 -0.259612 16 6 0 0.109652 0.681075 -0.435561 17 6 0 0.021245 -0.787606 -0.447022 18 6 0 -1.427381 -1.122569 -0.286423 19 1 0 1.021601 1.327912 -0.598771 20 1 0 0.738219 -1.590275 -0.640848 21 8 0 -2.154023 0.091971 -0.178759 22 8 0 -1.773613 2.321803 -0.180618 23 8 0 -2.065379 -2.163241 -0.244862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2633397 0.9484293 0.6827791 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 479.1365266993 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.489210718367 A.U. after 16 cycles Convg = 0.6231D-08 -V/T = 1.0103 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 0.028908940 0.090171479 0.029777648 2 6 -0.041531839 0.096987796 0.040281013 3 6 -0.038784293 0.076215431 0.027526337 4 6 -0.010808823 0.054696912 0.012174802 5 6 0.033059574 0.132531953 -0.090368466 6 6 -0.001222611 0.112972351 0.095477020 7 1 -0.002216954 0.026538062 0.005327511 8 1 0.005277440 0.001613504 -0.007625392 9 1 -0.006467629 -0.004356790 -0.007361560 10 1 -0.002607671 -0.006200444 0.004942138 11 1 0.001297719 0.003620205 0.009970314 12 1 0.004115971 0.001156225 0.010944936 13 1 0.000304119 0.013996080 -0.013980957 14 1 -0.000254328 0.011672738 0.005216426 15 6 0.031290330 0.009829612 -0.010036933 16 6 0.015530147 -0.169419495 0.069900964 17 6 -0.011248695 -0.107127015 0.022274675 18 6 -0.030886263 0.003559321 -0.001642724 19 1 -0.043492980 -0.207580395 -0.092047295 20 1 0.065494366 -0.140641656 -0.101768285 21 8 0.002532279 0.000221304 -0.007088653 22 8 0.004852826 -0.000153099 -0.000681047 23 8 -0.003141625 -0.000304079 -0.001212471 ------------------------------------------------------------------- Cartesian Forces: Max 0.207580395 RMS 0.056530705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.139544054 RMS 0.025607239 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. Linear search step of 1.173 exceeds DXMaxT= 0.505 scaled by 0.860 Quartic linear search produced a step of 1.70176. Iteration 1 RMS(Cart)= 0.09046381 RMS(Int)= 0.02260588 Iteration 2 RMS(Cart)= 0.02569067 RMS(Int)= 0.00595064 Iteration 3 RMS(Cart)= 0.00014616 RMS(Int)= 0.00594734 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00594734 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00594734 Iteration 1 RMS(Cart)= 0.00093962 RMS(Int)= 0.00047578 Iteration 2 RMS(Cart)= 0.00033145 RMS(Int)= 0.00052732 Iteration 3 RMS(Cart)= 0.00011755 RMS(Int)= 0.00056703 Iteration 4 RMS(Cart)= 0.00004228 RMS(Int)= 0.00058346 Iteration 5 RMS(Cart)= 0.00001573 RMS(Int)= 0.00058973 Iteration 6 RMS(Cart)= 0.00000625 RMS(Int)= 0.00059211 Iteration 7 RMS(Cart)= 0.00000275 RMS(Int)= 0.00059304 Iteration 8 RMS(Cart)= 0.00000134 RMS(Int)= 0.00059342 Iteration 9 RMS(Cart)= 0.00000070 RMS(Int)= 0.00059358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62824 -0.03242 -0.12527 0.00000 -0.12273 2.50551 R2 2.77037 0.02730 0.26455 0.00000 0.26669 3.03705 R3 2.07798 -0.00365 -0.00026 0.00000 -0.00026 2.07772 R4 2.76054 0.02753 0.25320 0.00000 0.25338 3.01392 R5 2.08119 -0.00416 0.00337 0.00000 0.00337 2.08455 R6 3.09518 -0.00654 0.33208 0.00000 0.33452 3.42970 R7 2.14007 0.00023 0.06903 0.00000 0.06903 2.20910 R8 3.02356 0.12457 0.00000 0.00000 0.00000 3.02356 R9 2.18579 0.13954 0.30734 0.00000 0.30627 2.49206 R10 2.90139 -0.01477 0.03340 0.00000 0.04030 2.94169 R11 2.13212 -0.00733 0.00473 0.00000 0.00473 2.13686 R12 2.14160 -0.00825 0.02111 0.00000 0.02111 2.16271 R13 3.10696 0.04693 0.34542 0.00000 0.35031 3.45728 R14 2.13930 -0.00860 0.01850 0.00000 0.01850 2.15780 R15 2.19776 -0.00712 0.07919 0.00000 0.07919 2.27695 R16 2.46044 0.09568 0.41193 0.00000 0.40546 2.86590 R17 2.12435 0.00002 0.05118 0.00000 0.05118 2.17553 R18 3.04247 0.13388 0.00000 0.00000 0.00001 3.04247 R19 1.97819 0.11446 0.23004 0.00000 0.23879 2.21698 R20 2.82275 -0.02060 -0.00805 0.00000 -0.00808 2.81467 R21 2.68734 -0.01156 0.02752 0.00000 0.02796 2.71530 R22 2.30892 -0.00434 0.01137 0.00000 0.01137 2.32029 R23 2.78051 -0.00442 0.26113 0.00000 0.25183 3.03234 R24 2.13521 0.04609 0.08708 0.00000 0.09611 2.23132 R25 2.82608 -0.01405 -0.00425 0.00000 -0.00451 2.82157 R26 2.06655 0.03572 0.00890 0.00000 0.01880 2.08535 R27 2.68228 -0.01486 0.02179 0.00000 0.02207 2.70436 R28 2.30807 -0.00314 0.01041 0.00000 0.01041 2.31849 A1 2.07509 -0.00143 -0.03219 0.00000 -0.03050 2.04460 A2 2.06643 0.01067 0.01805 0.00000 0.01716 2.08359 A3 2.14165 -0.00925 0.01412 0.00000 0.01328 2.15493 A4 2.05997 -0.00506 -0.04947 0.00000 -0.04941 2.01055 A5 2.07105 0.01118 0.02335 0.00000 0.02332 2.09437 A6 2.15214 -0.00612 0.02607 0.00000 0.02597 2.17811 A7 2.20386 -0.00246 0.06958 0.00000 0.04434 2.24820 A8 2.05732 -0.00631 -0.07553 0.00000 -0.07765 1.97967 A9 1.39024 0.03922 0.09791 0.00000 0.09475 1.48499 A10 2.11126 0.01580 0.09040 0.00000 0.06930 2.18055 A11 1.99931 -0.00063 -0.02527 0.00000 -0.02839 1.97092 A12 1.60235 0.00605 0.10610 0.00000 0.09780 1.70015 A13 1.35432 0.01951 0.11780 0.00000 0.10690 1.46122 A14 1.94962 -0.00722 -0.00616 0.00000 -0.00655 1.94306 A15 1.41326 0.00377 -0.03546 0.00000 -0.02253 1.39073 A16 1.96874 0.01677 -0.03439 0.00000 -0.02747 1.94127 A17 1.88188 -0.01403 0.00259 0.00000 0.00092 1.88281 A18 1.94957 -0.00038 0.04576 0.00000 0.04254 1.99211 A19 1.93955 0.00454 0.03440 0.00000 0.03073 1.97028 A20 1.87158 -0.01191 -0.03216 0.00000 -0.03149 1.84009 A21 1.84948 0.00461 -0.01402 0.00000 -0.01282 1.83666 A22 1.90983 -0.02615 -0.10187 0.00000 -0.09582 1.81402 A23 1.92757 0.01004 0.03124 0.00000 0.03093 1.95850 A24 1.87764 0.00024 -0.03364 0.00000 -0.02671 1.85093 A25 2.14976 -0.01160 -0.04504 0.00000 -0.04675 2.10300 A26 1.96737 -0.00160 0.06602 0.00000 0.06213 2.02950 A27 1.96203 0.02513 0.09287 0.00000 0.08742 2.04944 A28 1.81602 -0.00585 -0.05310 0.00000 -0.05700 1.75902 A29 2.17859 0.00467 0.01065 0.00000 0.01248 2.19107 A30 1.27227 -0.00852 0.08672 0.00000 0.08648 1.35876 A31 2.24498 0.00685 0.11707 0.00000 0.09295 2.33793 A32 2.04304 -0.01206 -0.09112 0.00000 -0.08795 1.95509 A33 1.41068 0.03681 0.09779 0.00000 0.09197 1.50264 A34 2.18409 0.01399 0.16223 0.00000 0.13960 2.32369 A35 1.98904 0.00137 -0.03616 0.00000 -0.03442 1.95462 A36 1.38051 0.00752 0.12871 0.00000 0.11794 1.49845 A37 2.09680 -0.01635 -0.04990 0.00000 -0.05477 2.04203 A38 1.67867 -0.00624 -0.06505 0.00000 -0.04786 1.63081 A39 1.87774 0.00588 -0.01376 0.00000 -0.01454 1.86321 A40 2.35562 -0.00053 0.00550 0.00000 0.00588 2.36150 A41 2.04982 -0.00535 0.00825 0.00000 0.00861 2.05843 A42 2.06773 0.02733 0.06023 0.00000 0.05731 2.12504 A43 2.05800 -0.02957 -0.09032 0.00000 -0.08611 1.97189 A44 1.87285 -0.00138 -0.01316 0.00000 -0.01298 1.85987 A45 2.17012 0.00927 0.05289 0.00000 0.04937 2.21949 A46 2.23799 -0.00833 -0.04312 0.00000 -0.04476 2.19323 A47 1.93051 -0.01536 -0.02960 0.00000 -0.03660 1.89391 A48 2.18582 0.01395 0.03180 0.00000 0.03479 2.22062 A49 1.85556 -0.00462 -0.03246 0.00000 -0.02998 1.82558 A50 2.33870 0.00877 0.07013 0.00000 0.06208 2.40078 A51 2.08256 -0.00588 -0.04730 0.00000 -0.05373 2.02883 A52 1.88850 0.00600 -0.00154 0.00000 -0.00270 1.88579 A53 2.34687 -0.00208 -0.00444 0.00000 -0.00395 2.34292 A54 2.04775 -0.00395 0.00589 0.00000 0.00650 2.05425 A55 2.03681 0.00866 0.07602 0.00000 0.06681 2.10362 A56 1.93010 -0.00588 0.06088 0.00000 0.06012 1.99022 D1 0.11600 0.00065 -0.01606 0.00000 -0.01927 0.09673 D2 -3.01748 0.00161 -0.00754 0.00000 -0.00951 -3.02699 D3 -3.03100 -0.00152 -0.02315 0.00000 -0.02570 -3.05670 D4 0.11870 -0.00056 -0.01462 0.00000 -0.01594 0.10276 D5 -0.11649 -0.03371 -0.16687 0.00000 -0.17532 -0.29181 D6 -3.13123 0.00590 0.01844 0.00000 0.01225 -3.11899 D7 1.07067 0.00733 0.03287 0.00000 0.04109 1.11175 D8 1.04905 0.01516 0.05230 0.00000 0.05779 1.10684 D9 3.03075 -0.03151 -0.15947 0.00000 -0.16861 2.86214 D10 0.01601 0.00811 0.02585 0.00000 0.01896 0.03497 D11 -2.06527 0.00953 0.04028 0.00000 0.04780 -2.01747 D12 -2.08689 0.01737 0.05971 0.00000 0.06450 -2.02239 D13 0.18905 0.03331 0.18242 0.00000 0.18394 0.37298 D14 3.09000 -0.01592 -0.04872 0.00000 -0.04146 3.04854 D15 -1.28743 -0.00456 -0.00225 0.00000 -0.00751 -1.29494 D16 -1.51175 -0.00570 -0.08629 0.00000 -0.08746 -1.59921 D17 -2.96106 0.03238 0.17346 0.00000 0.17360 -2.78746 D18 -0.06011 -0.01684 -0.05768 0.00000 -0.05179 -0.11190 D19 1.84564 -0.00548 -0.01122 0.00000 -0.01784 1.82781 D20 1.62132 -0.00662 -0.09525 0.00000 -0.09779 1.52353 D21 -0.48885 -0.04476 -0.19740 0.00000 -0.19835 -0.68720 D22 1.65939 -0.03795 -0.17439 0.00000 -0.17693 1.48246 D23 -2.59855 -0.04100 -0.16491 0.00000 -0.16789 -2.76644 D24 2.88648 0.00373 0.03010 0.00000 0.03207 2.91855 D25 -1.24847 0.01053 0.05311 0.00000 0.05349 -1.19498 D26 0.77677 0.00748 0.06259 0.00000 0.06253 0.83931 D27 0.88091 0.00888 -0.01190 0.00000 -0.00358 0.87732 D28 3.02914 0.01569 0.01112 0.00000 0.01783 3.04698 D29 -1.22880 0.01264 0.02060 0.00000 0.02688 -1.20192 D30 1.59641 -0.01137 -0.00482 0.00000 -0.00407 1.59234 D31 -2.53853 -0.00456 0.01819 0.00000 0.01734 -2.52119 D32 -0.51329 -0.00762 0.02767 0.00000 0.02639 -0.48690 D33 1.12327 -0.01308 0.01353 0.00000 0.01673 1.14000 D34 -1.13315 -0.00169 0.06839 0.00000 0.07341 -1.05974 D35 -1.08596 -0.00556 -0.01556 0.00000 -0.01767 -1.10363 D36 2.94081 0.00582 0.03930 0.00000 0.03901 2.97982 D37 -3.13476 -0.00593 -0.03429 0.00000 -0.03178 3.11665 D38 0.89201 0.00545 0.02057 0.00000 0.02490 0.91691 D39 0.41572 0.00690 -0.02258 0.00000 -0.02009 0.39563 D40 2.59124 -0.00647 0.01299 0.00000 0.01135 2.60259 D41 -1.72064 -0.00819 -0.05190 0.00000 -0.05518 -1.77582 D42 -0.31203 -0.02087 0.02383 0.00000 0.02218 -0.28985 D43 -1.70007 0.00992 -0.02706 0.00000 -0.02363 -1.72370 D44 0.47545 -0.00345 0.00851 0.00000 0.00781 0.48326 D45 2.44675 -0.00517 -0.05638 0.00000 -0.05872 2.38804 D46 -2.42782 -0.01785 0.01935 0.00000 0.01864 -2.40918 D47 2.56933 0.00887 -0.01041 0.00000 -0.00571 2.56362 D48 -1.53833 -0.00450 0.02516 0.00000 0.02572 -1.51261 D49 0.43297 -0.00622 -0.03973 0.00000 -0.04080 0.39217 D50 1.84158 -0.01890 0.03601 0.00000 0.03656 1.87814 D51 -0.18629 0.02865 0.14750 0.00000 0.15328 -0.03302 D52 2.83170 -0.01079 -0.03365 0.00000 -0.03748 2.79422 D53 -1.38694 -0.02564 -0.03717 0.00000 -0.05140 -1.43834 D54 -2.33846 0.03598 0.13337 0.00000 0.14392 -2.19455 D55 0.67953 -0.00345 -0.04777 0.00000 -0.04684 0.63269 D56 2.74407 -0.01830 -0.05129 0.00000 -0.06076 2.68331 D57 1.89880 0.02739 0.09928 0.00000 0.10539 2.00419 D58 -1.36639 -0.01205 -0.08186 0.00000 -0.08536 -1.45176 D59 0.69815 -0.02690 -0.08538 0.00000 -0.09929 0.59887 D60 -0.25666 0.01511 0.11343 0.00000 0.11134 -0.14532 D61 -3.12542 -0.00161 0.12484 0.00000 0.12286 -3.00255 D62 1.49146 0.01249 0.13649 0.00000 0.13684 1.62830 D63 1.23561 0.00414 -0.05596 0.00000 -0.06357 1.17204 D64 -1.06981 0.00928 0.00241 0.00000 -0.00619 -1.07599 D65 -2.73571 -0.00640 -0.03120 0.00000 -0.02579 -2.76150 D66 1.24207 -0.00126 0.02718 0.00000 0.03159 1.27366 D67 -0.78972 -0.00105 -0.00117 0.00000 -0.00637 -0.79609 D68 -3.09513 0.00409 0.05721 0.00000 0.05101 -3.04412 D69 -2.39074 0.01777 0.08379 0.00000 0.08193 -2.30881 D70 -0.00628 -0.00101 -0.00700 0.00000 -0.00675 -0.01304 D71 3.06879 -0.00807 -0.08432 0.00000 -0.09019 2.97860 D72 0.75485 0.01641 0.08883 0.00000 0.08929 0.84413 D73 3.13931 -0.00238 -0.00196 0.00000 0.00060 3.13991 D74 -0.06881 -0.00944 -0.07928 0.00000 -0.08284 -0.15165 D75 0.00319 0.00289 0.00366 0.00000 0.00480 0.00799 D76 -3.14159 0.00398 -0.00036 0.00000 -0.00104 3.14055 D77 -0.02629 0.00715 0.00252 0.00000 0.00450 -0.02178 D78 2.39619 0.00881 -0.01009 0.00000 -0.00430 2.39188 D79 -0.87218 -0.00905 -0.15578 0.00000 -0.15472 -1.02690 D80 -2.41565 -0.00278 0.02023 0.00000 0.01560 -2.40005 D81 0.00682 -0.00112 0.00762 0.00000 0.00680 0.01362 D82 3.02164 -0.01898 -0.13807 0.00000 -0.14362 2.87802 D83 0.79587 0.00374 0.09994 0.00000 0.09274 0.88861 D84 -3.06484 0.00540 0.08732 0.00000 0.08393 -2.98091 D85 -0.05002 -0.01246 -0.05836 0.00000 -0.06649 -0.11651 D86 -3.04326 -0.02147 -0.05538 0.00000 -0.05078 -3.09404 D87 0.01746 -0.02956 -0.14860 0.00000 -0.14708 -0.12963 D88 2.28109 -0.01297 -0.05902 0.00000 -0.06321 2.21788 D89 -0.87379 -0.01587 -0.07349 0.00000 -0.07382 -0.94761 D90 -0.00502 0.00284 -0.00553 0.00000 -0.00399 -0.00901 D91 3.12329 -0.00006 -0.02001 0.00000 -0.01460 3.10870 D92 -3.04210 0.01631 0.11129 0.00000 0.09889 -2.94321 D93 0.08621 0.01340 0.09682 0.00000 0.08829 0.17450 D94 0.00113 -0.00358 0.00126 0.00000 0.00000 0.00113 D95 -3.12979 -0.00125 0.01292 0.00000 0.00866 -3.12113 Item Value Threshold Converged? Maximum Force 0.086304 0.000450 NO RMS Force 0.018986 0.000300 NO Maximum Displacement 0.649230 0.001800 NO RMS Displacement 0.111575 0.001200 NO Predicted change in Energy=-4.834234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687744 0.167129 1.576897 2 6 0 0.636693 0.227066 1.590237 3 6 0 1.335077 0.132834 0.159474 4 6 0 0.627882 0.476083 -1.476370 5 6 0 -0.837020 -0.040837 -1.576837 6 6 0 -1.394293 -0.126688 0.163620 7 1 0 2.493200 0.287607 0.196493 8 1 0 1.175057 0.317688 2.548766 9 1 0 -1.243493 0.306224 2.515330 10 1 0 0.716185 1.587256 -1.666502 11 1 0 1.186696 -0.022415 -2.341821 12 1 0 -1.472226 0.595974 -2.280278 13 1 0 -0.784036 -1.074212 -2.194197 14 1 0 -2.542345 -0.136083 0.248723 15 6 0 -0.997547 -2.588527 1.220373 16 6 0 -0.646206 -1.551569 0.210536 17 6 0 0.952886 -1.419334 0.227995 18 6 0 1.401849 -2.416226 1.244863 19 1 0 -1.370638 -1.041753 -0.570163 20 1 0 1.741071 -0.984885 -0.410575 21 8 0 0.239776 -3.056154 1.781595 22 8 0 -2.040802 -3.090584 1.629219 23 8 0 2.496991 -2.780314 1.661234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325860 0.000000 3 C 2.470236 1.594899 0.000000 4 C 3.338976 3.076713 1.814919 0.000000 5 C 3.164107 3.503421 2.786206 1.556675 0.000000 6 C 1.607138 2.507047 2.741684 2.672469 1.829512 7 H 3.469644 2.322241 1.169006 2.512649 3.787208 8 H 2.106472 1.103099 2.401769 4.065244 4.604085 9 H 1.099482 2.096942 3.497019 4.411866 4.126924 10 H 3.808860 3.530267 2.415069 1.130775 2.251927 11 H 4.348080 3.978168 2.510497 1.144456 2.163554 12 H 3.959434 4.423179 3.748044 2.251909 1.141859 13 H 3.971316 4.246614 3.389302 2.216349 1.204909 14 H 2.301202 3.469556 3.887761 3.660742 2.499975 15 C 2.795842 3.276447 3.737974 4.393891 3.786936 16 C 2.196040 2.590935 2.601019 2.929219 2.348069 17 C 2.651050 2.160165 1.599997 2.569649 2.891615 18 C 3.339217 2.773398 2.771324 4.045935 4.314743 19 H 2.556875 3.210391 3.038572 2.668168 1.516567 20 H 3.343101 2.586836 1.318743 2.123568 2.982943 21 O 3.360320 3.312656 3.741738 4.820961 4.640118 22 O 3.527918 4.263485 4.893581 5.430255 4.585722 23 O 4.340169 3.536959 3.477320 4.893082 5.394948 6 7 8 9 10 6 C 0.000000 7 H 3.909645 0.000000 8 H 3.533830 2.696590 0.000000 9 H 2.395974 4.397752 2.418808 0.000000 10 H 3.277358 2.884028 4.426155 4.792609 0.000000 11 H 3.598557 2.871602 4.902412 5.441115 1.807893 12 H 2.549696 4.685519 5.514092 4.809795 2.479618 13 H 2.613334 4.279045 5.317060 4.929132 3.100410 14 H 1.151240 5.053608 4.394904 2.649558 4.154035 15 C 2.708281 4.637433 3.864055 3.180721 5.357994 16 C 1.610006 3.638493 3.504060 3.019970 3.902769 17 C 2.680359 2.299393 2.907333 3.610198 3.561563 18 C 3.772198 3.098522 3.037414 4.002955 4.997405 19 H 1.173175 4.157427 4.249278 3.369492 3.531074 20 H 3.301016 1.597956 3.282494 4.374414 3.040338 21 O 3.724217 4.332575 3.584147 3.747538 5.803240 22 O 3.369070 5.832843 4.775316 3.599889 6.351767 23 O 4.942334 3.399649 3.483223 4.924167 5.772414 11 12 13 14 15 11 H 0.000000 12 H 2.730578 0.000000 13 H 2.238717 1.808463 0.000000 14 H 4.541980 2.841990 3.152712 0.000000 15 C 4.903577 4.756146 3.741393 3.056958 0.000000 16 C 3.494619 3.390930 2.455526 2.366517 1.489461 17 C 2.934280 4.029152 3.000503 3.723413 2.481132 18 C 4.317513 5.455298 4.290248 4.663477 2.405699 19 H 3.273802 2.370013 1.727032 1.692250 2.395356 20 H 2.227867 4.039825 3.092807 4.416197 3.568149 21 O 5.206034 5.724317 4.558860 4.314709 1.436876 22 O 5.966536 5.403532 4.501524 3.299453 1.227843 23 O 5.034612 6.533721 5.342309 5.863621 3.527454 16 17 18 19 20 16 C 0.000000 17 C 1.604644 0.000000 18 C 2.451936 1.493112 0.000000 19 H 1.180765 2.485636 3.587503 0.000000 20 H 2.531007 1.103518 2.214561 3.116318 0.000000 21 O 2.348822 2.366723 1.431084 3.490274 3.368924 22 O 2.515179 3.703873 3.529070 3.079628 4.785111 23 O 3.673421 2.508127 1.226890 4.791688 2.843830 21 22 23 21 O 0.000000 22 O 2.285923 0.000000 23 O 2.277189 4.548501 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536835 0.591117 1.679871 2 6 0 0.442619 -0.730221 1.624275 3 6 0 1.196439 -1.413597 0.396083 4 6 0 2.557207 -0.758476 -0.610425 5 6 0 2.366776 0.759911 -0.895861 6 6 0 1.265643 1.326668 0.450767 7 1 0 1.177297 -2.581928 0.430861 8 1 0 -0.141577 -1.274019 2.385738 9 1 0 0.111901 1.126449 2.541098 10 1 0 3.526456 -0.987120 -0.074765 11 1 0 2.658290 -1.251205 -1.638423 12 1 0 3.363137 1.308107 -0.998759 13 1 0 1.949453 0.837115 -2.023552 14 1 0 1.319650 2.466817 0.600760 15 6 0 -1.339028 1.246751 -0.286855 16 6 0 0.060141 0.765126 -0.456732 17 6 0 -0.008181 -0.837803 -0.485587 18 6 0 -1.460661 -1.155100 -0.347714 19 1 0 1.015642 1.417775 -0.691835 20 1 0 0.649044 -1.675795 -0.774683 21 8 0 -2.175606 0.079608 -0.236577 22 8 0 -1.879136 2.345912 -0.198954 23 8 0 -2.112262 -2.194576 -0.334890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1841547 0.8514273 0.6416717 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.5484125019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.366697938845 A.U. after 15 cycles Convg = 0.5472D-08 -V/T = 1.0079 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 -0.041454477 0.050733248 -0.053069917 2 6 0.031133473 0.065276177 -0.049080255 3 6 -0.047628691 0.026580565 0.058822412 4 6 -0.017168327 0.006408148 0.040879176 5 6 0.044462642 0.059074045 -0.016386555 6 6 0.030008777 0.041915020 0.099928041 7 1 -0.032396136 0.016403231 -0.000685942 8 1 0.009971131 -0.001081582 -0.013982202 9 1 -0.012552205 -0.006818476 -0.011961446 10 1 -0.003092256 -0.013172143 0.012053674 11 1 0.002891738 0.002663537 0.027658262 12 1 0.007094080 -0.003009479 0.026904207 13 1 -0.006258294 0.029262925 0.030974192 14 1 0.022930079 0.010765734 -0.000394637 15 6 0.043740948 0.016719358 -0.013667491 16 6 0.039585340 -0.047983728 0.017013047 17 6 -0.055516959 -0.028203038 0.000616072 18 6 -0.044402219 0.007790254 -0.000138291 19 1 -0.004624149 -0.139899866 -0.065026435 20 1 0.029328741 -0.100470592 -0.075893729 21 8 0.000969464 -0.000548581 -0.005766713 22 8 0.020732240 0.005661583 -0.004491086 23 8 -0.017754940 0.001933662 -0.004304382 ------------------------------------------------------------------- Cartesian Forces: Max 0.139899866 RMS 0.038402524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080159354 RMS 0.019391117 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00905 0.00926 0.00936 0.01240 0.01984 Eigenvalues --- 0.02063 0.02265 0.02506 0.02579 0.02951 Eigenvalues --- 0.03201 0.03294 0.04285 0.04522 0.04691 Eigenvalues --- 0.04954 0.05280 0.06933 0.07198 0.07263 Eigenvalues --- 0.07634 0.07888 0.09049 0.09455 0.10708 Eigenvalues --- 0.11519 0.12132 0.14174 0.14980 0.15879 Eigenvalues --- 0.15998 0.17319 0.18390 0.19871 0.23196 Eigenvalues --- 0.24121 0.24995 0.25016 0.25860 0.27601 Eigenvalues --- 0.28687 0.30784 0.30959 0.31004 0.31134 Eigenvalues --- 0.31218 0.31477 0.32097 0.32868 0.33380 Eigenvalues --- 0.33651 0.33709 0.33710 0.34795 0.38032 Eigenvalues --- 0.43142 0.45581 0.48775 0.52038 0.96941 Eigenvalues --- 0.970941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49684479D-01 EMin= 9.05184892D-03 Quartic linear search produced a step of 0.04923. Iteration 1 RMS(Cart)= 0.06430614 RMS(Int)= 0.00221809 Iteration 2 RMS(Cart)= 0.00245882 RMS(Int)= 0.00120383 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00120382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120382 Iteration 1 RMS(Cart)= 0.00012004 RMS(Int)= 0.00006023 Iteration 2 RMS(Cart)= 0.00004227 RMS(Int)= 0.00006675 Iteration 3 RMS(Cart)= 0.00001506 RMS(Int)= 0.00007181 Iteration 4 RMS(Cart)= 0.00000552 RMS(Int)= 0.00007394 Iteration 5 RMS(Cart)= 0.00000215 RMS(Int)= 0.00007478 Iteration 6 RMS(Cart)= 0.00000093 RMS(Int)= 0.00007511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50551 0.00909 -0.00604 0.01260 0.00688 2.51239 R2 3.03705 -0.06918 0.01313 -0.10169 -0.08844 2.94861 R3 2.07772 -0.00473 -0.00001 -0.00952 -0.00953 2.06819 R4 3.01392 -0.06652 0.01247 -0.10091 -0.08833 2.92560 R5 2.08455 -0.00737 0.00017 -0.01478 -0.01461 2.06994 R6 3.42970 -0.08016 0.01647 -0.17472 -0.15746 3.27224 R7 2.20910 -0.02994 0.00340 -0.06005 -0.05665 2.15245 R8 3.02356 0.04915 0.00000 0.00000 0.00000 3.02356 R9 2.49206 0.07798 0.01508 0.14368 0.15926 2.65132 R10 2.94169 -0.05056 0.00198 -0.10878 -0.10569 2.83600 R11 2.13686 -0.01521 0.00023 -0.03195 -0.03172 2.10514 R12 2.16271 -0.02066 0.00104 -0.04359 -0.04255 2.12015 R13 3.45728 -0.02578 0.01725 -0.08341 -0.06985 3.38743 R14 2.15780 -0.02220 0.00091 -0.04657 -0.04566 2.11214 R15 2.27695 -0.04124 0.00390 -0.08765 -0.08375 2.19319 R16 2.86590 0.02318 0.01996 0.05095 0.07304 2.93893 R17 2.17553 -0.02298 0.00252 -0.04603 -0.04351 2.13202 R18 3.04247 0.05849 0.00000 0.00000 0.00000 3.04247 R19 2.21698 0.06164 0.01176 0.09880 0.11247 2.32945 R20 2.81467 -0.03238 -0.00040 -0.06600 -0.06671 2.74797 R21 2.71530 -0.03393 0.00138 -0.05788 -0.05607 2.65923 R22 2.32029 -0.02143 0.00056 -0.01867 -0.01811 2.30218 R23 3.03234 -0.06368 0.01240 -0.09441 -0.08404 2.94830 R24 2.23132 -0.01145 0.00473 -0.04203 -0.03607 2.19525 R25 2.82157 -0.02064 -0.00022 -0.04038 -0.04061 2.78096 R26 2.08535 0.01573 0.00093 0.01631 0.01890 2.10425 R27 2.70436 -0.03607 0.00109 -0.06039 -0.05870 2.64565 R28 2.31849 -0.01788 0.00051 -0.01561 -0.01510 2.30339 A1 2.04460 -0.00332 -0.00150 -0.01472 -0.01762 2.02698 A2 2.08359 0.01987 0.00084 0.06375 0.06485 2.14844 A3 2.15493 -0.01662 0.00065 -0.04944 -0.04832 2.10661 A4 2.01055 -0.00164 -0.00243 -0.01605 -0.01994 1.99061 A5 2.09437 0.01689 0.00115 0.05784 0.05931 2.15368 A6 2.17811 -0.01534 0.00128 -0.04247 -0.04086 2.13725 A7 2.24820 -0.00700 0.00218 -0.02704 -0.03134 2.21687 A8 1.97967 -0.00371 -0.00382 -0.01601 -0.02393 1.95575 A9 1.48499 0.03058 0.00466 0.09557 0.10146 1.58645 A10 2.18055 0.02233 0.00341 0.10110 0.10345 2.28401 A11 1.97092 -0.00079 -0.00140 -0.01408 -0.01772 1.95320 A12 1.70015 -0.00786 0.00481 0.00725 0.01321 1.71337 A13 1.46122 -0.00399 0.00526 -0.00665 0.00055 1.46177 A14 1.94306 0.00248 -0.00032 0.02395 0.02360 1.96666 A15 1.39073 0.00790 -0.00111 0.02898 0.02840 1.41913 A16 1.94127 0.01491 -0.00135 0.02177 0.01945 1.96072 A17 1.88281 -0.01116 0.00005 -0.02206 -0.02237 1.86044 A18 1.99211 -0.01083 0.00209 -0.04728 -0.04476 1.94734 A19 1.97028 0.00313 0.00151 0.01990 0.02187 1.99215 A20 1.84009 -0.00353 -0.00155 0.00546 0.00445 1.84453 A21 1.83666 0.00721 -0.00063 0.02258 0.02091 1.85757 A22 1.81402 -0.00970 -0.00472 -0.01478 -0.01950 1.79452 A23 1.95850 0.00690 0.00152 0.02026 0.02190 1.98040 A24 1.85093 0.00313 -0.00131 -0.00549 -0.00643 1.84450 A25 2.10300 0.00019 -0.00230 0.01182 0.00785 2.11085 A26 2.02950 -0.00898 0.00306 -0.01909 -0.01575 2.01375 A27 2.04944 0.00615 0.00430 -0.00030 0.00320 2.05265 A28 1.75902 0.00451 -0.00281 0.02238 0.01931 1.77833 A29 2.19107 -0.00406 0.00061 -0.02486 -0.02333 2.16774 A30 1.35876 -0.01971 0.00426 -0.04809 -0.04336 1.31540 A31 2.33793 -0.00751 0.00458 -0.01915 -0.02018 2.31775 A32 1.95509 -0.00629 -0.00433 -0.02596 -0.03218 1.92290 A33 1.50264 0.02917 0.00453 0.08952 0.09515 1.59779 A34 2.32369 0.00410 0.00687 0.06770 0.07524 2.39893 A35 1.95462 0.00814 -0.00169 0.01295 0.00967 1.96429 A36 1.49845 -0.01138 0.00581 0.00973 0.01676 1.51521 A37 2.04203 -0.00280 -0.00270 -0.00372 -0.00689 2.03514 A38 1.63081 0.00158 -0.00236 -0.00683 -0.00709 1.62372 A39 1.86321 0.01780 -0.00072 0.04454 0.04312 1.90633 A40 2.36150 -0.00337 0.00029 -0.00902 -0.00838 2.35312 A41 2.05843 -0.01442 0.00042 -0.03556 -0.03479 2.02364 A42 2.12504 0.00986 0.00282 0.02184 0.02341 2.14845 A43 1.97189 -0.00999 -0.00424 -0.02409 -0.02876 1.94313 A44 1.85987 -0.00219 -0.00064 -0.00697 -0.00657 1.85329 A45 2.21949 -0.00383 0.00243 0.00187 0.00380 2.22329 A46 2.19323 0.00470 -0.00220 -0.00146 -0.00573 2.18751 A47 1.89391 -0.00370 -0.00180 0.00074 -0.00193 1.89198 A48 2.22062 0.00083 0.00171 -0.01126 -0.00938 2.21124 A49 1.82558 -0.00475 -0.00148 -0.01754 -0.01932 1.80626 A50 2.40078 0.00639 0.00306 0.00590 0.00627 2.40706 A51 2.02883 -0.00500 -0.00265 -0.00331 -0.00576 2.02307 A52 1.88579 0.01510 -0.00013 0.04169 0.04125 1.92704 A53 2.34292 -0.00285 -0.00019 -0.00971 -0.00983 2.33309 A54 2.05425 -0.01231 0.00032 -0.03234 -0.03193 2.02233 A55 2.10362 -0.01635 0.00329 -0.03934 -0.03780 2.06582 A56 1.99022 -0.02592 0.00296 -0.06160 -0.05842 1.93180 D1 0.09673 0.00189 -0.00095 -0.00305 -0.00524 0.09149 D2 -3.02699 0.00728 -0.00047 0.03682 0.03714 -2.98985 D3 -3.05670 -0.00502 -0.00127 -0.04074 -0.04468 -3.10139 D4 0.10276 0.00038 -0.00078 -0.00087 -0.00231 0.10046 D5 -0.29181 -0.02179 -0.00863 -0.12807 -0.13479 -0.42660 D6 -3.11899 0.00116 0.00060 0.00877 0.00891 -3.11008 D7 1.11175 -0.00723 0.00202 -0.02136 -0.01832 1.09343 D8 1.10684 0.00263 0.00285 -0.01127 -0.00927 1.09757 D9 2.86214 -0.01485 -0.00830 -0.08955 -0.09719 2.76495 D10 0.03497 0.00810 0.00093 0.04729 0.04651 0.08148 D11 -2.01747 -0.00028 0.00235 0.01716 0.01927 -1.99820 D12 -2.02239 0.00957 0.00318 0.02725 0.02833 -1.99406 D13 0.37298 0.02099 0.00906 0.12696 0.13440 0.50739 D14 3.04854 -0.00907 -0.00204 -0.02517 -0.02664 3.02190 D15 -1.29494 0.00656 -0.00037 0.04100 0.04059 -1.25434 D16 -1.59921 0.00930 -0.00431 0.04962 0.04409 -1.55512 D17 -2.78746 0.01569 0.00855 0.08609 0.09364 -2.69382 D18 -0.11190 -0.01437 -0.00255 -0.06603 -0.06741 -0.17931 D19 1.82781 0.00126 -0.00088 0.00014 -0.00017 1.82763 D20 1.52353 0.00399 -0.00481 0.00876 0.00333 1.52686 D21 -0.68720 -0.02974 -0.00976 -0.13955 -0.14815 -0.83534 D22 1.48246 -0.02374 -0.00871 -0.11548 -0.12350 1.35895 D23 -2.76644 -0.02851 -0.00827 -0.12968 -0.13670 -2.90314 D24 2.91855 0.00082 0.00158 0.01236 0.01404 2.93259 D25 -1.19498 0.00681 0.00263 0.03643 0.03868 -1.15630 D26 0.83931 0.00204 0.00308 0.02223 0.02549 0.86479 D27 0.87732 0.00251 -0.00018 -0.01388 -0.01348 0.86385 D28 3.04698 0.00850 0.00088 0.01019 0.01117 3.05814 D29 -1.20192 0.00373 0.00132 -0.00401 -0.00203 -1.20395 D30 1.59234 -0.00626 -0.00020 -0.01974 -0.02118 1.57116 D31 -2.52119 -0.00027 0.00085 0.00432 0.00347 -2.51772 D32 -0.48690 -0.00504 0.00130 -0.00988 -0.00973 -0.49663 D33 1.14000 -0.01119 0.00082 -0.02727 -0.02683 1.11317 D34 -1.05974 -0.00008 0.00361 0.01054 0.01426 -1.04548 D35 -1.10363 -0.00717 -0.00087 -0.00930 -0.01075 -1.11438 D36 2.97982 0.00394 0.00192 0.02850 0.03034 3.01016 D37 3.11665 -0.00313 -0.00156 -0.00564 -0.00630 3.11035 D38 0.91691 0.00798 0.00123 0.03217 0.03479 0.95170 D39 0.39563 0.00926 -0.00099 0.01864 0.01710 0.41273 D40 2.60259 -0.00437 0.00056 -0.00290 -0.00280 2.59979 D41 -1.77582 0.00564 -0.00272 0.02939 0.02636 -1.74946 D42 -0.28985 -0.01589 0.00109 -0.02788 -0.02689 -0.31673 D43 -1.72370 0.01062 -0.00116 0.01715 0.01577 -1.70793 D44 0.48326 -0.00301 0.00038 -0.00438 -0.00413 0.47913 D45 2.38804 0.00700 -0.00289 0.02790 0.02503 2.41306 D46 -2.40918 -0.01453 0.00092 -0.02937 -0.02822 -2.43740 D47 2.56362 0.00256 -0.00028 -0.02283 -0.02347 2.54015 D48 -1.51261 -0.01108 0.00127 -0.04436 -0.04337 -1.55598 D49 0.39217 -0.00106 -0.00201 -0.01208 -0.01421 0.37796 D50 1.87814 -0.02259 0.00180 -0.06935 -0.06746 1.81068 D51 -0.03302 0.01875 0.00755 0.11874 0.12683 0.09382 D52 2.79422 -0.00609 -0.00184 -0.02318 -0.02499 2.76923 D53 -1.43834 -0.01284 -0.00253 -0.02149 -0.02396 -1.46230 D54 -2.19455 0.02295 0.00708 0.11606 0.12319 -2.07136 D55 0.63269 -0.00189 -0.00231 -0.02586 -0.02864 0.60405 D56 2.68331 -0.00864 -0.00299 -0.02417 -0.02760 2.65571 D57 2.00419 0.01912 0.00519 0.10129 0.10693 2.11112 D58 -1.45176 -0.00572 -0.00420 -0.04063 -0.04489 -1.49665 D59 0.59887 -0.01247 -0.00489 -0.03894 -0.04386 0.55501 D60 -0.14532 0.01228 0.00548 0.08353 0.08768 -0.05764 D61 -3.00255 -0.00262 0.00605 0.04722 0.05344 -2.94912 D62 1.62830 0.00492 0.00674 0.04919 0.05486 1.68316 D63 1.17204 0.00043 -0.00313 -0.00854 -0.01363 1.15841 D64 -1.07599 0.00493 -0.00030 0.00701 0.00529 -1.07071 D65 -2.76150 -0.01023 -0.00127 -0.04478 -0.04580 -2.80730 D66 1.27366 -0.00573 0.00156 -0.02923 -0.02689 1.24677 D67 -0.79609 -0.00735 -0.00031 -0.02556 -0.02714 -0.82323 D68 -3.04412 -0.00285 0.00251 -0.01001 -0.00822 -3.05234 D69 -2.30881 0.00934 0.00403 0.02791 0.03286 -2.27595 D70 -0.01304 0.00121 -0.00033 0.00461 0.00416 -0.00887 D71 2.97860 -0.00760 -0.00444 -0.04182 -0.04758 2.93102 D72 0.84413 0.00883 0.00440 0.03221 0.03768 0.88182 D73 3.13991 0.00070 0.00003 0.00891 0.00899 -3.13429 D74 -0.15165 -0.00811 -0.00408 -0.03752 -0.04275 -0.19440 D75 0.00799 0.00049 0.00024 0.00192 0.00222 0.01021 D76 3.14055 0.00093 -0.00005 -0.00141 -0.00150 3.13905 D77 -0.02178 0.00584 0.00022 0.02122 0.02093 -0.00086 D78 2.39188 0.00030 -0.00021 -0.00684 -0.00736 2.38453 D79 -1.02690 -0.01748 -0.00762 -0.08131 -0.08938 -1.11628 D80 -2.40005 0.00284 0.00077 0.01826 0.01913 -2.38092 D81 0.01362 -0.00269 0.00033 -0.00980 -0.00916 0.00446 D82 2.87802 -0.02047 -0.00707 -0.08426 -0.09118 2.78684 D83 0.88861 0.01241 0.00457 0.06341 0.06845 0.95706 D84 -2.98091 0.00687 0.00413 0.03535 0.04017 -2.94075 D85 -0.11651 -0.01091 -0.00327 -0.03911 -0.04186 -0.15837 D86 -3.09404 -0.01480 -0.00250 -0.06461 -0.06392 3.12523 D87 -0.12963 -0.02596 -0.00724 -0.11981 -0.12482 -0.25445 D88 2.21788 -0.00767 -0.00311 -0.01892 -0.02237 2.19550 D89 -0.94761 -0.01111 -0.00363 -0.03859 -0.04235 -0.98996 D90 -0.00901 0.00283 -0.00020 0.01055 0.01047 0.00146 D91 3.10870 -0.00061 -0.00072 -0.00912 -0.00951 3.09919 D92 -2.94321 0.01399 0.00487 0.06392 0.06812 -2.87508 D93 0.17450 0.01055 0.00435 0.04425 0.04815 0.22264 D94 0.00113 -0.00226 0.00000 -0.00833 -0.00835 -0.00722 D95 -3.12113 0.00046 0.00043 0.00744 0.00757 -3.11356 Item Value Threshold Converged? Maximum Force 0.080340 0.000450 NO RMS Force 0.018149 0.000300 NO Maximum Displacement 0.259106 0.001800 NO RMS Displacement 0.064272 0.001200 NO Predicted change in Energy=-1.083576D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696765 0.253265 1.528706 2 6 0 0.631140 0.317091 1.541584 3 6 0 1.286931 0.096828 0.156586 4 6 0 0.604686 0.468615 -1.390906 5 6 0 -0.802350 -0.034579 -1.529804 6 6 0 -1.352291 -0.152755 0.172207 7 1 0 2.410609 0.281549 0.181160 8 1 0 1.219365 0.453689 2.455453 9 1 0 -1.311895 0.423168 2.417831 10 1 0 0.710845 1.568856 -1.529389 11 1 0 1.182646 -0.013212 -2.223101 12 1 0 -1.438035 0.599206 -2.195736 13 1 0 -0.724688 -1.019051 -2.139515 14 1 0 -2.476634 -0.143327 0.265157 15 6 0 -0.950615 -2.611273 1.200758 16 6 0 -0.637867 -1.595109 0.208698 17 6 0 0.916340 -1.459037 0.200555 18 6 0 1.352028 -2.438630 1.208642 19 1 0 -1.357010 -1.131563 -0.577085 20 1 0 1.709013 -1.078589 -0.482712 21 8 0 0.245702 -3.092229 1.764437 22 8 0 -1.977291 -3.119059 1.615784 23 8 0 2.443148 -2.805574 1.609302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329500 0.000000 3 C 2.417071 1.548159 0.000000 4 C 3.203793 2.936521 1.731593 0.000000 5 C 3.073838 3.407636 2.688172 1.500749 0.000000 6 C 1.560338 2.455595 2.651042 2.580539 1.792552 7 H 3.387101 2.240207 1.139025 2.401612 3.653825 8 H 2.137893 1.095365 2.327382 3.895194 4.495332 9 H 1.094439 2.134115 3.460292 4.264016 4.006618 10 H 3.614428 3.317249 2.311115 1.113991 2.204713 11 H 4.204670 3.819177 2.384511 1.121937 2.102694 12 H 3.813217 4.281195 3.634727 2.199436 1.117696 13 H 3.882707 4.144157 3.250212 2.130916 1.160588 14 H 2.218507 3.391092 3.772781 3.551275 2.457018 15 C 2.894403 3.345659 3.664795 4.315252 3.757300 16 C 2.272087 2.653954 2.563243 2.891648 2.341943 17 C 2.701495 2.243731 1.599996 2.519072 2.824380 18 C 3.397983 2.867844 2.745834 3.970925 4.233189 19 H 2.605385 3.246552 3.006267 2.659159 1.555215 20 H 3.406965 2.684681 1.403019 2.106702 2.914327 21 O 3.483697 3.438268 3.720138 4.771234 4.615156 22 O 3.608310 4.314689 4.808984 5.345858 4.559520 23 O 4.384295 3.610955 3.445455 4.806402 5.297703 6 7 8 9 10 6 C 0.000000 7 H 3.787890 0.000000 8 H 3.492049 2.573151 0.000000 9 H 2.318652 4.345088 2.531724 0.000000 10 H 3.180550 2.733557 4.169072 4.580898 0.000000 11 H 3.490398 2.715740 4.701937 5.286909 1.790746 12 H 2.485951 4.534600 5.358779 4.618647 2.449883 13 H 2.547236 4.111834 5.202119 4.816037 3.021633 14 H 1.128218 4.906395 4.337538 2.512278 4.038810 15 C 2.695101 4.550366 3.959428 3.289320 5.261904 16 C 1.610006 3.579917 3.562976 3.067251 3.853653 17 C 2.617989 2.294091 2.972358 3.663884 3.493290 18 C 3.689547 3.094461 3.152403 4.092494 4.895699 19 H 1.232691 4.094725 4.283343 3.374722 3.532020 20 H 3.264609 1.668214 3.349694 4.449080 3.016759 21 O 3.705305 4.309984 3.741531 3.900135 5.726374 22 O 3.357603 5.733755 4.867051 3.692344 6.252578 23 O 4.848509 3.401613 3.582794 5.017853 5.655784 11 12 13 14 15 11 H 0.000000 12 H 2.691426 0.000000 13 H 2.157920 1.769401 0.000000 14 H 4.427040 2.772370 3.101395 0.000000 15 C 4.798284 4.699034 3.707241 3.048744 0.000000 16 C 3.424954 3.352102 2.419398 2.343485 1.454161 17 C 2.834685 3.939754 2.891797 3.639717 2.411136 18 C 4.205734 5.348148 4.187853 4.562590 2.309120 19 H 3.226441 2.371109 1.689283 1.714509 2.348494 20 H 2.107378 3.956433 2.944731 4.353580 3.500973 21 O 5.124321 5.669624 4.525546 4.284271 1.407206 22 O 5.862467 5.352006 4.481218 3.305831 1.218259 23 O 4.906471 6.413612 5.223071 5.753133 3.423783 16 17 18 19 20 16 C 0.000000 17 C 1.560173 0.000000 18 C 2.381406 1.471620 0.000000 19 H 1.161679 2.424888 3.498018 0.000000 20 H 2.500537 1.113520 2.199507 3.067932 0.000000 21 O 2.332892 2.358558 1.400020 3.449003 3.353462 22 O 2.469083 3.623761 3.422442 3.023833 4.707020 23 O 3.594380 2.475655 1.218901 4.692952 2.810330 21 22 23 21 O 0.000000 22 O 2.228119 0.000000 23 O 2.221488 4.431545 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700203 0.603432 1.676271 2 6 0 0.625448 -0.723209 1.631467 3 6 0 1.210489 -1.344932 0.339962 4 6 0 2.485127 -0.703595 -0.641058 5 6 0 2.289584 0.751812 -0.950577 6 6 0 1.236356 1.305511 0.390083 7 1 0 1.243838 -2.482372 0.389909 8 1 0 0.141498 -1.326368 2.407235 9 1 0 0.364744 1.192221 2.535684 10 1 0 3.438970 -0.933015 -0.113302 11 1 0 2.540336 -1.220376 -1.635358 12 1 0 3.248084 1.314110 -1.070337 13 1 0 1.855013 0.788170 -2.026119 14 1 0 1.289014 2.421234 0.549031 15 6 0 -1.377620 1.180804 -0.254238 16 6 0 -0.004229 0.758677 -0.478271 17 6 0 -0.028823 -0.800908 -0.513346 18 6 0 -1.449058 -1.126603 -0.307147 19 1 0 0.896287 1.423578 -0.788874 20 1 0 0.609808 -1.629080 -0.895718 21 8 0 -2.203097 0.044555 -0.166187 22 8 0 -1.938621 2.256835 -0.146575 23 8 0 -2.077338 -2.170644 -0.276117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2323090 0.8555608 0.6579807 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3743892040 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.240551255877 A.U. after 14 cycles Convg = 0.5678D-08 -V/T = 1.0051 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 -0.030644012 0.035828975 -0.047462597 2 6 0.020027837 0.046308836 -0.043434766 3 6 -0.044007911 0.022086791 0.038995194 4 6 0.015215121 0.013715638 0.052703738 5 6 0.015985003 0.056077930 0.009248535 6 6 0.028616607 0.036478916 0.070706237 7 1 -0.015972175 0.011577798 -0.001591897 8 1 0.006099649 0.000276604 -0.006527293 9 1 -0.007179139 -0.004491527 -0.005509189 10 1 -0.002777240 -0.000278750 0.006030901 11 1 0.010521284 -0.000418292 0.011511528 12 1 -0.002347535 0.005024737 0.016253797 13 1 -0.008868466 0.009615432 0.017857343 14 1 0.008356121 0.007921155 -0.002957074 15 6 0.014739581 0.003042352 -0.002032875 16 6 0.027916277 -0.009816802 -0.001807306 17 6 -0.031826493 0.005734152 -0.010603693 18 6 -0.012319606 0.003186278 0.004927130 19 1 -0.009817883 -0.132306569 -0.055318129 20 1 0.017406485 -0.093296649 -0.061840132 21 8 0.000292091 -0.008504607 0.003886771 22 8 -0.008613687 -0.004839253 0.003869168 23 8 0.009198090 -0.002923144 0.003094608 ------------------------------------------------------------------- Cartesian Forces: Max 0.132306569 RMS 0.030626830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070129330 RMS 0.014027251 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.26D-01 DEPred=-1.08D-01 R= 1.16D+00 SS= 1.41D+00 RLast= 6.96D-01 DXNew= 8.4853D-01 2.0887D+00 Trust test= 1.16D+00 RLast= 6.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00906 0.00933 0.00941 0.01225 0.02005 Eigenvalues --- 0.02041 0.02219 0.02550 0.02575 0.03079 Eigenvalues --- 0.03301 0.03321 0.03600 0.04461 0.04773 Eigenvalues --- 0.05095 0.05405 0.06575 0.07165 0.07326 Eigenvalues --- 0.07596 0.07821 0.08649 0.08887 0.10455 Eigenvalues --- 0.10565 0.11195 0.13462 0.14061 0.15646 Eigenvalues --- 0.15947 0.16760 0.17787 0.19265 0.22384 Eigenvalues --- 0.23398 0.23921 0.24986 0.25098 0.26250 Eigenvalues --- 0.28238 0.30460 0.30955 0.31022 0.31064 Eigenvalues --- 0.31215 0.31302 0.31685 0.33280 0.33606 Eigenvalues --- 0.33666 0.33710 0.33747 0.36443 0.38911 Eigenvalues --- 0.43003 0.48093 0.48487 0.56155 0.96941 Eigenvalues --- 1.018191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.63991386D-02 EMin= 9.06205040D-03 Quartic linear search produced a step of 1.65381. Iteration 1 RMS(Cart)= 0.10798835 RMS(Int)= 0.03031661 Iteration 2 RMS(Cart)= 0.03343899 RMS(Int)= 0.00959049 Iteration 3 RMS(Cart)= 0.00099624 RMS(Int)= 0.00955402 Iteration 4 RMS(Cart)= 0.00001136 RMS(Int)= 0.00955401 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00955401 Iteration 1 RMS(Cart)= 0.00125602 RMS(Int)= 0.00059585 Iteration 2 RMS(Cart)= 0.00042790 RMS(Int)= 0.00065940 Iteration 3 RMS(Cart)= 0.00014598 RMS(Int)= 0.00070612 Iteration 4 RMS(Cart)= 0.00004997 RMS(Int)= 0.00072437 Iteration 5 RMS(Cart)= 0.00001725 RMS(Int)= 0.00073088 Iteration 6 RMS(Cart)= 0.00000609 RMS(Int)= 0.00073316 Iteration 7 RMS(Cart)= 0.00000227 RMS(Int)= 0.00073396 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00073425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51239 0.00667 0.01138 0.00643 0.02514 2.53753 R2 2.94861 -0.05028 -0.14626 -0.06071 -0.20447 2.74414 R3 2.06819 -0.00114 -0.01576 0.00629 -0.00947 2.05872 R4 2.92560 -0.04702 -0.14607 -0.05158 -0.19429 2.73131 R5 2.06994 -0.00214 -0.02417 0.00792 -0.01625 2.05369 R6 3.27224 -0.07013 -0.26041 -0.15548 -0.41008 2.86216 R7 2.15245 -0.01391 -0.09370 0.00511 -0.08858 2.06386 R8 3.02356 0.03585 0.00000 0.00000 0.00001 3.02356 R9 2.65132 0.06548 0.26338 0.12640 0.40033 3.05165 R10 2.83600 -0.00764 -0.17478 0.10102 -0.06811 2.76790 R11 2.10514 -0.00129 -0.05245 0.03449 -0.01796 2.08718 R12 2.12015 -0.00294 -0.07038 0.04016 -0.03021 2.08994 R13 3.38743 -0.02959 -0.11551 -0.09994 -0.24804 3.13939 R14 2.11214 -0.00550 -0.07552 0.03060 -0.04492 2.06722 R15 2.19319 -0.01813 -0.13851 0.01455 -0.12396 2.06923 R16 2.93893 0.03026 0.12079 0.09919 0.23954 3.17847 R17 2.13202 -0.00850 -0.07195 0.01486 -0.05709 2.07494 R18 3.04247 0.04663 0.00000 0.00000 -0.00001 3.04246 R19 2.32945 0.05049 0.18600 0.07676 0.27778 2.60722 R20 2.74797 0.00677 -0.11032 0.11897 0.00619 2.75415 R21 2.65923 -0.00008 -0.09273 0.07095 -0.01991 2.63932 R22 2.30218 0.01059 -0.02995 0.04138 0.01143 2.31361 R23 2.94830 -0.02347 -0.13898 0.02146 -0.13540 2.81290 R24 2.19525 -0.00614 -0.05965 -0.01466 -0.06609 2.12916 R25 2.78096 0.00897 -0.06717 0.09713 0.03066 2.81162 R26 2.10425 0.01087 0.03126 0.00155 0.03903 2.14328 R27 2.64565 -0.00028 -0.09708 0.07315 -0.02018 2.62548 R28 2.30339 0.01013 -0.02497 0.03717 0.01220 2.31559 A1 2.02698 0.00140 -0.02913 0.01902 -0.02535 2.00163 A2 2.14844 0.00914 0.10725 -0.01125 0.09940 2.24784 A3 2.10661 -0.01083 -0.07991 -0.00917 -0.08236 2.02425 A4 1.99061 0.00150 -0.03298 0.02087 -0.02705 1.96356 A5 2.15368 0.00772 0.09809 -0.01357 0.08894 2.24263 A6 2.13725 -0.00945 -0.06757 -0.00848 -0.07129 2.06596 A7 2.21687 -0.01172 -0.05182 -0.05923 -0.14948 2.06738 A8 1.95575 0.00002 -0.03957 0.02331 -0.04317 1.91258 A9 1.58645 0.02086 0.16779 0.01524 0.19622 1.78267 A10 2.28401 0.01573 0.17109 0.02866 0.19350 2.47751 A11 1.95320 -0.00247 -0.02931 -0.00581 -0.05187 1.90133 A12 1.71337 0.00211 0.02185 0.05028 0.08796 1.80133 A13 1.46177 0.00234 0.00092 0.02482 0.05341 1.51518 A14 1.96666 -0.00072 0.03903 -0.00496 0.03115 1.99781 A15 1.41913 0.00587 0.04696 0.02327 0.06792 1.48705 A16 1.96072 0.00894 0.03217 -0.00425 0.01263 1.97335 A17 1.86044 -0.00630 -0.03700 0.00627 -0.02793 1.83250 A18 1.94734 -0.00899 -0.07403 -0.02603 -0.09486 1.85249 A19 1.99215 0.00309 0.03616 0.01852 0.05587 2.04802 A20 1.84453 -0.00097 0.00735 0.00937 0.02387 1.86840 A21 1.85757 0.00370 0.03458 -0.00550 0.02086 1.87844 A22 1.79452 -0.00577 -0.03224 0.01460 -0.01916 1.77536 A23 1.98040 0.00607 0.03622 0.01715 0.05526 2.03566 A24 1.84450 0.00176 -0.01063 -0.00033 -0.00805 1.83645 A25 2.11085 0.00076 0.01298 0.01633 0.01029 2.12114 A26 2.01375 -0.00874 -0.02604 -0.03093 -0.05545 1.95830 A27 2.05265 0.00431 0.00530 -0.01202 -0.01114 2.04150 A28 1.77833 0.00384 0.03193 0.01433 0.04411 1.82244 A29 2.16774 -0.00451 -0.03859 -0.02565 -0.05266 2.11508 A30 1.31540 -0.01656 -0.07171 -0.05080 -0.11771 1.19769 A31 2.31775 -0.01237 -0.03338 -0.06332 -0.12114 2.19661 A32 1.92290 -0.00089 -0.05322 0.02748 -0.04376 1.87915 A33 1.59779 0.01859 0.15735 0.01186 0.18465 1.78244 A34 2.39893 0.00079 0.12443 0.00233 0.14152 2.54045 A35 1.96429 0.00577 0.01599 0.00756 0.00683 1.97111 A36 1.51521 -0.00421 0.02772 0.02794 0.07035 1.58557 A37 2.03514 -0.00098 -0.01140 0.00786 -0.00941 2.02573 A38 1.62372 -0.00038 -0.01173 -0.01465 -0.01533 1.60839 A39 1.90633 0.00407 0.07131 -0.03300 0.03236 1.93869 A40 2.35312 -0.00137 -0.01386 0.00260 -0.00831 2.34481 A41 2.02364 -0.00267 -0.05753 0.03049 -0.02406 1.99958 A42 2.14845 0.00463 0.03871 -0.01992 0.01224 2.16068 A43 1.94313 -0.00689 -0.04756 0.01161 -0.04434 1.89879 A44 1.85329 0.00100 -0.01087 0.00869 0.00696 1.86025 A45 2.22329 -0.00831 0.00628 -0.04077 -0.03222 2.19107 A46 2.18751 0.00603 -0.00947 0.02520 -0.00567 2.18184 A47 1.89198 -0.00416 -0.00320 0.00412 -0.00513 1.88685 A48 2.21124 -0.00361 -0.01551 -0.04586 -0.05950 2.15173 A49 1.80626 0.00107 -0.03195 0.02628 -0.00762 1.79864 A50 2.40706 0.00145 0.01037 -0.02286 -0.02866 2.37840 A51 2.02307 -0.00634 -0.00952 -0.02067 -0.03035 1.99272 A52 1.92704 0.00293 0.06821 -0.03643 0.03014 1.95718 A53 2.33309 -0.00183 -0.01625 0.00076 -0.01514 2.31795 A54 2.02233 -0.00122 -0.05280 0.03533 -0.01701 2.00532 A55 2.06582 -0.01831 -0.06252 -0.06632 -0.13577 1.93004 A56 1.93180 -0.00905 -0.09661 0.03461 -0.06208 1.86972 D1 0.09149 0.00273 -0.00867 0.01409 -0.00157 0.08991 D2 -2.98985 0.00725 0.06142 0.03609 0.10200 -2.88785 D3 -3.10139 -0.00403 -0.07390 -0.01729 -0.10533 3.07647 D4 0.10046 0.00049 -0.00381 0.00471 -0.00176 0.09870 D5 -0.42660 -0.01822 -0.22292 -0.07923 -0.28027 -0.70688 D6 -3.11008 0.00031 0.01474 -0.00868 0.00699 -3.10309 D7 1.09343 -0.00650 -0.03030 -0.02891 -0.05470 1.03873 D8 1.09757 0.00148 -0.01533 -0.02451 -0.05178 1.04579 D9 2.76495 -0.01225 -0.16074 -0.04857 -0.19594 2.56901 D10 0.08148 0.00629 0.07692 0.02199 0.09132 0.17280 D11 -1.99820 -0.00053 0.03187 0.00176 0.02964 -1.96857 D12 -1.99406 0.00745 0.04684 0.00616 0.03255 -1.96151 D13 0.50739 0.01905 0.22228 0.07761 0.28415 0.79154 D14 3.02190 -0.00648 -0.04406 0.00567 -0.03522 2.98668 D15 -1.25434 0.00220 0.06713 0.01195 0.08271 -1.17164 D16 -1.55512 0.01017 0.07292 0.07553 0.14509 -1.41002 D17 -2.69382 0.01524 0.15486 0.05563 0.19817 -2.49565 D18 -0.17931 -0.01030 -0.11148 -0.01631 -0.12119 -0.30050 D19 1.82763 -0.00161 -0.00028 -0.01003 -0.00327 1.82436 D20 1.52686 0.00636 0.00551 0.05355 0.05912 1.58598 D21 -0.83534 -0.02460 -0.24501 -0.08079 -0.30697 -1.14231 D22 1.35895 -0.01930 -0.20425 -0.05561 -0.24779 1.11117 D23 -2.90314 -0.02325 -0.22607 -0.07211 -0.28235 3.09770 D24 2.93259 0.00017 0.02322 -0.01749 0.00772 2.94031 D25 -1.15630 0.00547 0.06397 0.00769 0.06690 -1.08940 D26 0.86479 0.00152 0.04215 -0.00881 0.03234 0.89713 D27 0.86385 0.00081 -0.02229 -0.03653 -0.05327 0.81058 D28 3.05814 0.00611 0.01847 -0.01135 0.00591 3.06405 D29 -1.20395 0.00216 -0.00336 -0.02785 -0.02866 -1.23260 D30 1.57116 -0.00776 -0.03502 -0.05491 -0.09376 1.47740 D31 -2.51772 -0.00247 0.00573 -0.02973 -0.03458 -2.55231 D32 -0.49663 -0.00642 -0.01609 -0.04623 -0.06915 -0.56578 D33 1.11317 -0.01208 -0.04437 -0.03933 -0.08174 1.03143 D34 -1.04548 -0.00584 0.02359 -0.04319 -0.01631 -1.06178 D35 -1.11438 -0.00445 -0.01778 0.01150 -0.00862 -1.12299 D36 3.01016 0.00179 0.05018 0.00764 0.05682 3.06698 D37 3.11035 -0.00249 -0.01042 -0.00752 -0.01370 3.09665 D38 0.95170 0.00375 0.05754 -0.01138 0.05173 1.00344 D39 0.41273 0.00945 0.02828 0.03068 0.05343 0.46616 D40 2.59979 -0.00180 -0.00463 0.01257 0.00260 2.60239 D41 -1.74946 0.00657 0.04359 0.03733 0.07858 -1.67088 D42 -0.31673 -0.01187 -0.04446 -0.01968 -0.06325 -0.37998 D43 -1.70793 0.00856 0.02608 0.01162 0.03670 -1.67124 D44 0.47913 -0.00270 -0.00683 -0.00650 -0.01413 0.46500 D45 2.41306 0.00568 0.04139 0.01827 0.06185 2.47492 D46 -2.43740 -0.01277 -0.04666 -0.03874 -0.07998 -2.51737 D47 2.54015 0.00300 -0.03881 0.00235 -0.04020 2.49994 D48 -1.55598 -0.00825 -0.07173 -0.01577 -0.09103 -1.64700 D49 0.37796 0.00013 -0.02350 0.00900 -0.01505 0.36291 D50 1.81068 -0.01832 -0.11156 -0.04801 -0.15688 1.65381 D51 0.09382 0.01574 0.20976 0.06297 0.26789 0.36171 D52 2.76923 -0.00455 -0.04133 -0.00553 -0.04377 2.72546 D53 -1.46230 -0.00659 -0.03962 0.01650 -0.02007 -1.48237 D54 -2.07136 0.01750 0.20373 0.04922 0.24453 -1.82682 D55 0.60405 -0.00279 -0.04736 -0.01927 -0.06713 0.53693 D56 2.65571 -0.00483 -0.04565 0.00276 -0.04343 2.61229 D57 2.11112 0.01610 0.17684 0.06657 0.23991 2.35104 D58 -1.49665 -0.00419 -0.07425 -0.00193 -0.07174 -1.56840 D59 0.55501 -0.00623 -0.07254 0.02010 -0.04804 0.50696 D60 -0.05764 0.01516 0.14500 0.11384 0.24264 0.18500 D61 -2.94912 0.00247 0.08837 0.07151 0.15895 -2.79017 D62 1.68316 0.00777 0.09073 0.08218 0.16336 1.84652 D63 1.15841 0.00375 -0.02254 0.02604 -0.00681 1.15160 D64 -1.07071 0.00533 0.00875 0.01933 0.01970 -1.05101 D65 -2.80730 -0.00952 -0.07575 -0.03839 -0.10703 -2.91433 D66 1.24677 -0.00794 -0.04447 -0.04511 -0.08052 1.16625 D67 -0.82323 -0.00537 -0.04488 -0.01400 -0.06348 -0.88670 D68 -3.05234 -0.00378 -0.01360 -0.02072 -0.03696 -3.08931 D69 -2.27595 0.00710 0.05434 0.00771 0.06959 -2.20636 D70 -0.00887 0.00206 0.00688 0.01633 0.02163 0.01275 D71 2.93102 -0.00366 -0.07868 -0.01515 -0.09928 2.83174 D72 0.88182 0.00556 0.06232 0.00024 0.07035 0.95217 D73 -3.13429 0.00053 0.01486 0.00885 0.02238 -3.11191 D74 -0.19440 -0.00519 -0.07070 -0.02263 -0.09853 -0.29293 D75 0.01021 -0.00030 0.00367 -0.01386 -0.00848 0.00173 D76 3.13905 0.00091 -0.00248 -0.00812 -0.00904 3.13001 D77 -0.00086 0.00511 0.03461 0.01341 0.04381 0.04295 D78 2.38453 -0.00159 -0.01216 -0.02235 -0.03852 2.34601 D79 -1.11628 -0.01716 -0.14781 -0.08692 -0.23306 -1.34934 D80 -2.38092 0.00368 0.03164 0.02324 0.05725 -2.32367 D81 0.00446 -0.00302 -0.01514 -0.01252 -0.02508 -0.02062 D82 2.78684 -0.01859 -0.15079 -0.07709 -0.21962 2.56723 D83 0.95706 0.01136 0.11320 0.06362 0.18130 1.13836 D84 -2.94075 0.00465 0.06643 0.02787 0.09897 -2.84177 D85 -0.15837 -0.01091 -0.06922 -0.03671 -0.09556 -0.25393 D86 3.12523 -0.01881 -0.10571 -0.10433 -0.18453 2.94070 D87 -0.25445 -0.02656 -0.20643 -0.14542 -0.32652 -0.58097 D88 2.19550 -0.00510 -0.03700 0.00138 -0.03836 2.15714 D89 -0.98996 -0.00848 -0.07004 -0.00843 -0.07995 -1.06991 D90 0.00146 0.00297 0.01732 0.00467 0.02167 0.02313 D91 3.09919 -0.00042 -0.01572 -0.00514 -0.01991 3.07927 D92 -2.87508 0.01295 0.11266 0.05549 0.16645 -2.70863 D93 0.22264 0.00957 0.07962 0.04568 0.12487 0.34751 D94 -0.00722 -0.00181 -0.01381 0.00516 -0.00883 -0.01605 D95 -3.11356 0.00095 0.01253 0.01362 0.02499 -3.08856 Item Value Threshold Converged? Maximum Force 0.070466 0.000450 NO RMS Force 0.012995 0.000300 NO Maximum Displacement 0.657637 0.001800 NO RMS Displacement 0.138754 0.001200 NO Predicted change in Energy=-1.800037D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726315 0.400301 1.347560 2 6 0 0.614596 0.470233 1.361388 3 6 0 1.204986 0.017009 0.122417 4 6 0 0.604119 0.498526 -1.181836 5 6 0 -0.760467 0.012585 -1.398950 6 6 0 -1.289230 -0.215986 0.159274 7 1 0 2.274244 0.239434 0.123547 8 1 0 1.272419 0.679239 2.200822 9 1 0 -1.429489 0.619185 2.150361 10 1 0 0.759156 1.592077 -1.181383 11 1 0 1.232174 0.071576 -1.985816 12 1 0 -1.427910 0.664066 -1.970586 13 1 0 -0.651649 -0.880898 -2.022529 14 1 0 -2.382797 -0.177356 0.250060 15 6 0 -0.910170 -2.675939 1.223087 16 6 0 -0.627896 -1.683484 0.193780 17 6 0 0.852805 -1.543715 0.133016 18 6 0 1.322366 -2.479581 1.190062 19 1 0 -1.341715 -1.357039 -0.614527 20 1 0 1.623222 -1.326227 -0.670416 21 8 0 0.269238 -3.142549 1.807855 22 8 0 -1.932713 -3.185804 1.662828 23 8 0 2.438037 -2.827374 1.558596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342805 0.000000 3 C 2.319012 1.445345 0.000000 4 C 2.859641 2.543403 1.514588 0.000000 5 C 2.773952 3.117644 2.485475 1.464709 0.000000 6 C 1.452138 2.353833 2.505346 2.427730 1.661294 7 H 3.244602 2.083255 1.092148 2.135526 3.402783 8 H 2.191073 1.086768 2.182399 3.452775 4.187531 9 H 1.089428 2.196122 3.378703 3.905593 3.662398 10 H 3.165835 2.783005 2.092725 1.104486 2.202586 11 H 3.880095 3.426967 2.109114 1.105949 2.078102 12 H 3.401750 3.912985 3.425126 2.186017 1.093926 13 H 3.606182 3.857437 2.975588 2.046101 1.094991 14 H 2.069330 3.261715 3.595311 3.380652 2.321048 15 C 3.084242 3.498919 3.596850 4.260745 3.758411 16 C 2.383916 2.746924 2.501245 2.858557 2.330454 17 C 2.783511 2.370997 1.600001 2.441604 2.715076 18 C 3.537742 3.038370 2.717831 3.874390 4.153561 19 H 2.704949 3.327208 2.986098 2.747950 1.681975 20 H 3.545906 2.893583 1.614864 2.151707 2.829337 21 O 3.708744 3.656610 3.701234 4.723116 4.615058 22 O 3.796701 4.466123 4.740890 5.301124 4.580212 23 O 4.524991 3.773333 3.416656 4.683464 5.200277 6 7 8 9 10 6 C 0.000000 7 H 3.592636 0.000000 8 H 3.395790 2.347798 0.000000 9 H 2.163702 4.239084 2.703047 0.000000 10 H 3.043409 2.414120 3.540624 4.103316 0.000000 11 H 3.322888 2.358707 4.230699 4.948968 1.784036 12 H 2.308686 4.274535 4.969170 4.121192 2.503458 13 H 2.368308 3.797583 4.896198 4.502032 2.968755 14 H 1.098009 4.677366 4.230820 2.270334 3.879664 15 C 2.706798 4.455209 4.120301 3.462278 5.175334 16 C 1.610001 3.482093 3.636190 3.126187 3.813697 17 C 2.520291 2.280395 3.064869 3.735864 3.401413 18 C 3.606497 3.071900 3.316968 4.254084 4.745456 19 H 1.379683 4.021025 4.348139 3.399672 3.665006 20 H 3.225429 1.872299 3.519796 4.589167 3.086129 21 O 3.702892 4.277237 3.970751 4.141694 5.620698 22 O 3.390364 5.639161 5.049839 3.868962 6.177689 23 O 4.761299 3.389913 3.750661 5.214088 5.464217 11 12 13 14 15 11 H 0.000000 12 H 2.725311 0.000000 13 H 2.111242 1.729796 0.000000 14 H 4.257831 2.559506 2.942194 0.000000 15 C 4.736616 4.650079 3.717932 3.059138 0.000000 16 C 3.360169 3.291731 2.357272 2.313280 1.457435 17 C 2.691196 3.808031 2.710919 3.514222 2.361835 18 C 4.074645 5.237960 4.095517 4.462295 2.241398 19 H 3.247503 2.435404 1.638710 1.795276 2.302727 20 H 1.958838 3.867959 2.683572 4.267946 3.438771 21 O 5.064562 5.625589 4.542569 4.272281 1.396668 22 O 5.825774 5.317709 4.531619 3.353990 1.224308 23 O 4.735069 6.292124 5.114624 5.654671 3.368380 16 17 18 19 20 16 C 0.000000 17 C 1.488524 0.000000 18 C 2.330208 1.487843 0.000000 19 H 1.126705 2.325851 3.407927 0.000000 20 H 2.437622 1.134172 2.209551 2.965623 0.000000 21 O 2.353499 2.387866 1.389343 3.413378 3.357697 22 O 2.473381 3.577134 3.364194 2.979934 4.641845 23 O 3.545582 2.488578 1.225357 4.601181 2.808178 21 22 23 21 O 0.000000 22 O 2.207146 0.000000 23 O 2.205709 4.386661 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034922 0.668864 1.547266 2 6 0 0.989049 -0.673120 1.537206 3 6 0 1.224868 -1.224858 0.222292 4 6 0 2.369882 -0.669109 -0.598721 5 6 0 2.175263 0.731463 -0.980681 6 6 0 1.190088 1.280190 0.239248 7 1 0 1.334030 -2.309137 0.294472 8 1 0 0.669756 -1.344983 2.329491 9 1 0 0.842390 1.352184 2.373618 10 1 0 3.280039 -0.916434 -0.023973 11 1 0 2.393141 -1.259918 -1.533348 12 1 0 3.077681 1.340275 -1.088687 13 1 0 1.746847 0.697912 -1.987824 14 1 0 1.253699 2.366670 0.384633 15 6 0 -1.478050 1.113047 -0.184848 16 6 0 -0.113204 0.745899 -0.540538 17 6 0 -0.070599 -0.741417 -0.582726 18 6 0 -1.457176 -1.128148 -0.206534 19 1 0 0.644847 1.428142 -1.019461 20 1 0 0.485167 -1.528789 -1.180653 21 8 0 -2.268861 -0.021556 0.010022 22 8 0 -2.067969 2.175884 -0.038890 23 8 0 -2.027903 -2.209676 -0.128638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3106924 0.8570946 0.6590997 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.6122888579 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = 0.711956762066E-01 A.U. after 14 cycles Convg = 0.5988D-08 -V/T = 1.0015 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 0.002973100 0.028237833 0.009719967 2 6 -0.014192645 0.026614227 0.023068784 3 6 0.006182340 -0.009321542 0.023892408 4 6 0.033215413 0.029259130 -0.002742525 5 6 -0.022563205 0.057250641 0.038419706 6 6 -0.001333516 0.013887099 -0.006272312 7 1 0.024123492 0.000440198 0.000102134 8 1 -0.000273675 0.007258666 0.006846459 9 1 0.001250293 0.004442452 0.007093814 10 1 -0.007427271 0.013469125 -0.004609398 11 1 0.012305907 0.001467224 -0.015799484 12 1 -0.008900634 0.015054619 0.000862128 13 1 -0.007301325 -0.021278623 -0.012037171 14 1 -0.016592468 -0.000943991 -0.005830623 15 6 -0.024088547 -0.011927954 0.013241911 16 6 -0.016025737 0.010403975 -0.002058720 17 6 0.033402928 0.025902878 -0.005989732 18 6 0.029591726 -0.003633356 0.006188751 19 1 -0.015023199 -0.116806084 -0.041403684 20 1 -0.006444052 -0.074495811 -0.029080032 21 8 -0.000399583 -0.001193430 0.000043419 22 8 -0.001345975 0.001976947 -0.002239892 23 8 -0.001133368 0.003935779 -0.001415909 ------------------------------------------------------------------- Cartesian Forces: Max 0.116806084 RMS 0.023851272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045120707 RMS 0.011361706 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.69D-01 DEPred=-1.80D-01 R= 9.41D-01 SS= 1.41D+00 RLast= 1.53D+00 DXNew= 1.4270D+00 4.5935D+00 Trust test= 9.41D-01 RLast= 1.53D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00911 0.00941 0.00970 0.01209 0.02083 Eigenvalues --- 0.02148 0.02183 0.02522 0.02751 0.03267 Eigenvalues --- 0.03421 0.03632 0.04103 0.04341 0.05100 Eigenvalues --- 0.05240 0.05761 0.06087 0.06474 0.07466 Eigenvalues --- 0.07576 0.07729 0.08106 0.08337 0.09657 Eigenvalues --- 0.09945 0.10459 0.11687 0.12536 0.14641 Eigenvalues --- 0.15587 0.16092 0.17704 0.19986 0.22003 Eigenvalues --- 0.23012 0.24941 0.25009 0.25827 0.27671 Eigenvalues --- 0.29327 0.30808 0.30966 0.31092 0.31217 Eigenvalues --- 0.31570 0.32482 0.32762 0.33594 0.33632 Eigenvalues --- 0.33710 0.33748 0.33938 0.38011 0.38794 Eigenvalues --- 0.42861 0.47350 0.50695 0.63746 0.96944 Eigenvalues --- 1.017841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.39694717D-02 EMin= 9.11116873D-03 Quartic linear search produced a step of 0.24876. Iteration 1 RMS(Cart)= 0.05691582 RMS(Int)= 0.00646285 Iteration 2 RMS(Cart)= 0.00490714 RMS(Int)= 0.00439598 Iteration 3 RMS(Cart)= 0.00003515 RMS(Int)= 0.00439586 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00439586 Iteration 1 RMS(Cart)= 0.00056406 RMS(Int)= 0.00027299 Iteration 2 RMS(Cart)= 0.00019333 RMS(Int)= 0.00030218 Iteration 3 RMS(Cart)= 0.00006850 RMS(Int)= 0.00032496 Iteration 4 RMS(Cart)= 0.00002603 RMS(Int)= 0.00033491 Iteration 5 RMS(Cart)= 0.00001105 RMS(Int)= 0.00033912 Iteration 6 RMS(Cart)= 0.00000527 RMS(Int)= 0.00034098 Iteration 7 RMS(Cart)= 0.00000272 RMS(Int)= 0.00034184 Iteration 8 RMS(Cart)= 0.00000146 RMS(Int)= 0.00034226 Iteration 9 RMS(Cart)= 0.00000080 RMS(Int)= 0.00034247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53753 0.00688 0.00625 0.01992 0.03120 2.56873 R2 2.74414 0.03772 -0.05086 0.08296 0.03323 2.77737 R3 2.05872 0.00531 -0.00236 0.00999 0.00764 2.06636 R4 2.73131 0.03898 -0.04833 0.08998 0.04454 2.77584 R5 2.05369 0.00652 -0.00404 0.01146 0.00742 2.06111 R6 2.86216 0.02518 -0.10201 0.10539 0.00644 2.86860 R7 2.06386 0.02371 -0.02204 0.04713 0.02510 2.08896 R8 3.02356 0.01576 0.00000 0.00000 0.00000 3.02357 R9 3.05165 0.04161 0.09958 0.15905 0.26267 3.31433 R10 2.76790 0.04366 -0.01694 0.07712 0.06234 2.83024 R11 2.08718 0.01229 -0.00447 0.01786 0.01339 2.10057 R12 2.08994 0.01791 -0.00752 0.03082 0.02331 2.11325 R13 3.13939 -0.01372 -0.06170 -0.01220 -0.09000 3.04939 R14 2.06722 0.01395 -0.01117 0.02003 0.00886 2.07608 R15 2.06923 0.02349 -0.03084 0.04325 0.01242 2.08165 R16 3.17847 0.04512 0.05959 0.16090 0.22929 3.40777 R17 2.07494 0.01601 -0.01420 0.02846 0.01426 2.08919 R18 3.04246 0.02838 0.00000 0.00000 0.00000 3.04246 R19 2.60722 0.03532 0.06910 0.12087 0.19649 2.80371 R20 2.75415 0.01466 0.00154 -0.00146 -0.00085 2.75331 R21 2.63932 0.01636 -0.00495 0.00651 0.00191 2.64123 R22 2.31361 -0.00050 0.00284 -0.01104 -0.00820 2.30541 R23 2.81290 0.03878 -0.03368 0.07606 0.03341 2.84631 R24 2.12916 0.00736 -0.01644 -0.00097 -0.01334 2.11582 R25 2.81162 0.00740 0.00763 -0.00991 -0.00183 2.80978 R26 2.14328 -0.00259 0.00971 -0.02355 -0.01296 2.13032 R27 2.62548 0.01667 -0.00502 0.00459 0.00076 2.62624 R28 2.31559 -0.00257 0.00303 -0.01159 -0.00855 2.30704 A1 2.00163 0.00692 -0.00631 0.01353 -0.00068 2.00095 A2 2.24784 -0.01083 0.02473 -0.02319 0.00389 2.25173 A3 2.02425 0.00336 -0.02049 0.00609 -0.01083 2.01342 A4 1.96356 -0.00122 -0.00673 0.00103 -0.01230 1.95126 A5 2.24263 -0.00591 0.02212 -0.01552 0.00904 2.25167 A6 2.06596 0.00677 -0.01773 0.01141 -0.00442 2.06154 A7 2.06738 -0.01645 -0.03718 -0.06547 -0.11545 1.95194 A8 1.91258 0.00262 -0.01074 0.01208 -0.00677 1.90581 A9 1.78267 0.00878 0.04881 0.03404 0.08918 1.87184 A10 2.47751 0.00293 0.04813 0.01746 0.06123 2.53874 A11 1.90133 0.00219 -0.01290 0.01119 -0.00683 1.89450 A12 1.80133 0.00845 0.02188 0.02295 0.05116 1.85249 A13 1.51518 0.01133 0.01329 0.02971 0.05718 1.57236 A14 1.99781 -0.00579 0.00775 -0.01579 -0.00988 1.98793 A15 1.48705 0.00220 0.01690 0.01636 0.03095 1.51800 A16 1.97335 -0.00969 0.00314 -0.03218 -0.03680 1.93655 A17 1.83250 0.00791 -0.00695 0.03008 0.02618 1.85869 A18 1.85249 0.00483 -0.02360 0.02534 0.00391 1.85640 A19 2.04802 0.00014 0.01390 -0.01017 0.00313 2.05115 A20 1.86840 0.00023 0.00594 -0.00124 0.00925 1.87765 A21 1.87844 -0.00273 0.00519 -0.00742 -0.00483 1.87360 A22 1.77536 0.00938 -0.00477 0.03503 0.02951 1.80487 A23 2.03566 -0.00175 0.01375 -0.00404 0.01071 2.04637 A24 1.83645 -0.00381 -0.00200 -0.01007 -0.00947 1.82698 A25 2.12114 0.00516 0.00256 0.01439 0.00747 2.12861 A26 1.95830 -0.00738 -0.01379 -0.02042 -0.03395 1.92435 A27 2.04150 0.00043 -0.00277 -0.01493 -0.02014 2.02136 A28 1.82244 0.00309 0.01097 0.01327 0.02315 1.84559 A29 2.11508 -0.00192 -0.01310 -0.00456 -0.01200 2.10308 A30 1.19769 -0.00756 -0.02928 -0.03677 -0.06311 1.13458 A31 2.19661 -0.01009 -0.03013 -0.04991 -0.08789 2.10872 A32 1.87915 0.00461 -0.01088 0.01769 -0.00107 1.87808 A33 1.78244 0.00198 0.04593 0.02620 0.07955 1.86199 A34 2.54045 -0.00374 0.03520 0.01703 0.05786 2.59831 A35 1.97111 -0.00238 0.00170 -0.01324 -0.01831 1.95280 A36 1.58557 0.00611 0.01750 0.03018 0.05397 1.63954 A37 2.02573 0.00114 -0.00234 -0.00214 -0.00798 2.01775 A38 1.60839 -0.00336 -0.00381 -0.01507 -0.01427 1.59412 A39 1.93869 -0.00780 0.00805 -0.00473 0.00090 1.93959 A40 2.34481 0.00016 -0.00207 -0.00289 -0.00376 2.34106 A41 1.99958 0.00765 -0.00598 0.00760 0.00283 2.00241 A42 2.16068 -0.00071 0.00304 -0.01695 -0.01710 2.14358 A43 1.89879 0.00089 -0.01103 0.01001 -0.00519 1.89361 A44 1.86025 -0.00256 0.00173 -0.01329 -0.00754 1.85271 A45 2.19107 -0.00911 -0.00801 -0.02181 -0.02704 2.16403 A46 2.18184 0.01037 -0.00141 0.01995 0.00643 2.18827 A47 1.88685 -0.00128 -0.00128 0.00714 0.00309 1.88994 A48 2.15173 -0.00772 -0.01480 -0.03620 -0.05075 2.10098 A49 1.79864 0.00443 -0.00190 0.00376 0.00120 1.79984 A50 2.37840 -0.00378 -0.00713 -0.02195 -0.03759 2.34081 A51 1.99272 -0.00609 -0.00755 -0.01980 -0.02952 1.96320 A52 1.95718 -0.00890 0.00750 -0.01081 -0.00377 1.95341 A53 2.31795 0.00115 -0.00377 0.00153 -0.00213 2.31583 A54 2.00532 0.00764 -0.00423 0.00903 0.00494 2.01026 A55 1.93004 -0.01558 -0.03377 -0.05988 -0.09687 1.83318 A56 1.86972 0.01482 -0.01544 0.02510 0.00904 1.87876 D1 0.08991 0.00126 -0.00039 0.00407 0.00012 0.09004 D2 -2.88785 0.00321 0.02537 0.02543 0.05007 -2.83778 D3 3.07647 -0.00264 -0.02620 -0.02392 -0.05387 3.02260 D4 0.09870 -0.00069 -0.00044 -0.00256 -0.00392 0.09478 D5 -0.70688 -0.01404 -0.06972 -0.07665 -0.13686 -0.84373 D6 -3.10309 -0.00372 0.00174 -0.01581 -0.01213 -3.11522 D7 1.03873 -0.00817 -0.01361 -0.03502 -0.04625 0.99249 D8 1.04579 -0.00037 -0.01288 -0.03894 -0.05855 0.98724 D9 2.56901 -0.00928 -0.04874 -0.04954 -0.09176 2.47725 D10 0.17280 0.00105 0.02272 0.01131 0.03296 0.20576 D11 -1.96857 -0.00340 0.00737 -0.00791 -0.00115 -1.96971 D12 -1.96151 0.00440 0.00810 -0.01182 -0.01345 -1.97496 D13 0.79154 0.00975 0.07068 0.05041 0.11346 0.90500 D14 2.98668 0.00162 -0.00876 0.02307 0.01543 3.00211 D15 -1.17164 0.00098 0.02057 0.02921 0.05247 -1.11917 D16 -1.41002 0.01174 0.03609 0.08408 0.11915 -1.29087 D17 -2.49565 0.00680 0.04930 0.02875 0.07104 -2.42461 D18 -0.30050 -0.00133 -0.03015 0.00141 -0.02699 -0.32749 D19 1.82436 -0.00197 -0.00081 0.00755 0.01005 1.83441 D20 1.58598 0.00879 0.01471 0.06242 0.07673 1.66271 D21 -1.14231 -0.00936 -0.07636 -0.04068 -0.10674 -1.24905 D22 1.11117 -0.00981 -0.06164 -0.05298 -0.10854 1.00263 D23 3.09770 -0.00741 -0.07024 -0.03758 -0.10064 2.99706 D24 2.94031 -0.00157 0.00192 -0.01428 -0.00989 2.93041 D25 -1.08940 -0.00203 0.01664 -0.02658 -0.01170 -1.10109 D26 0.89713 0.00038 0.00804 -0.01118 -0.00379 0.89334 D27 0.81058 -0.00056 -0.01325 -0.01403 -0.02372 0.78685 D28 3.06405 -0.00102 0.00147 -0.02633 -0.02552 3.03853 D29 -1.23260 0.00139 -0.00713 -0.01093 -0.01762 -1.25022 D30 1.47740 -0.00768 -0.02332 -0.04104 -0.06262 1.41478 D31 -2.55231 -0.00813 -0.00860 -0.05334 -0.06442 -2.61672 D32 -0.56578 -0.00573 -0.01720 -0.03794 -0.05651 -0.62229 D33 1.03143 -0.00659 -0.02033 -0.03276 -0.05236 0.97907 D34 -1.06178 -0.00582 -0.00406 -0.01749 -0.02022 -1.08200 D35 -1.12299 0.00442 -0.00214 0.01583 0.01305 -1.10994 D36 3.06698 0.00520 0.01413 0.03110 0.04519 3.11218 D37 3.09665 -0.00071 -0.00341 -0.00441 -0.00678 3.08987 D38 1.00344 0.00007 0.01287 0.01086 0.02536 1.02880 D39 0.46616 0.00535 0.01329 0.00227 0.01215 0.47831 D40 2.60239 0.00192 0.00065 -0.00017 -0.00273 2.59967 D41 -1.67088 0.00221 0.01955 0.00726 0.02538 -1.64550 D42 -0.37998 -0.00828 -0.01573 -0.04016 -0.05376 -0.43374 D43 -1.67124 0.00272 0.00913 -0.00295 0.00545 -1.66579 D44 0.46500 -0.00071 -0.00351 -0.00539 -0.00943 0.45557 D45 2.47492 -0.00042 0.01539 0.00204 0.01868 2.49359 D46 -2.51737 -0.01092 -0.01989 -0.04538 -0.06047 -2.57784 D47 2.49994 0.00601 -0.01000 0.01454 0.00234 2.50228 D48 -1.64700 0.00258 -0.02264 0.01211 -0.01254 -1.65954 D49 0.36291 0.00287 -0.00374 0.01953 0.01557 0.37848 D50 1.65381 -0.00762 -0.03902 -0.02789 -0.06358 1.59023 D51 0.36171 0.00700 0.06664 0.05894 0.12122 0.48293 D52 2.72546 -0.00158 -0.01089 0.00508 -0.00394 2.72152 D53 -1.48237 0.00210 -0.00499 0.01421 0.00883 -1.47354 D54 -1.82682 0.00706 0.06083 0.05223 0.10825 -1.71858 D55 0.53693 -0.00152 -0.01670 -0.00163 -0.01691 0.52002 D56 2.61229 0.00216 -0.01080 0.00751 -0.00415 2.60814 D57 2.35104 0.00867 0.05968 0.06273 0.11937 2.47040 D58 -1.56840 0.00009 -0.01785 0.00886 -0.00579 -1.57419 D59 0.50696 0.00377 -0.01195 0.01800 0.00697 0.51393 D60 0.18500 0.02069 0.06036 0.12028 0.17048 0.35548 D61 -2.79017 0.00997 0.03954 0.07832 0.11569 -2.67448 D62 1.84652 0.00991 0.04064 0.08179 0.11845 1.96496 D63 1.15160 0.00193 -0.00170 -0.00191 -0.00686 1.14474 D64 -1.05101 0.00549 0.00490 0.02281 0.02477 -1.02624 D65 -2.91433 -0.00647 -0.02662 -0.04055 -0.06282 -2.97715 D66 1.16625 -0.00292 -0.02003 -0.01584 -0.03119 1.13506 D67 -0.88670 -0.00552 -0.01579 -0.03956 -0.05583 -0.94253 D68 -3.08931 -0.00197 -0.00919 -0.01484 -0.02420 -3.11351 D69 -2.20636 0.00312 0.01731 0.01966 0.03993 -2.16643 D70 0.01275 0.00109 0.00538 0.00550 0.01007 0.02282 D71 2.83174 -0.00065 -0.02470 -0.03730 -0.06420 2.76754 D72 0.95217 0.00197 0.01750 0.02151 0.04212 0.99429 D73 -3.11191 -0.00005 0.00557 0.00735 0.01227 -3.09964 D74 -0.29293 -0.00179 -0.02451 -0.03545 -0.06200 -0.35493 D75 0.00173 -0.00080 -0.00211 -0.00749 -0.00898 -0.00725 D76 3.13001 0.00006 -0.00225 -0.00903 -0.01078 3.11923 D77 0.04295 0.00393 0.01090 0.01055 0.01975 0.06271 D78 2.34601 -0.00335 -0.00958 -0.02664 -0.03877 2.30723 D79 -1.34934 -0.01662 -0.05798 -0.11555 -0.17222 -1.52155 D80 -2.32367 0.00619 0.01424 0.03550 0.05151 -2.27216 D81 -0.02062 -0.00109 -0.00624 -0.00169 -0.00702 -0.02764 D82 2.56723 -0.01436 -0.05463 -0.09060 -0.14046 2.42676 D83 1.13836 0.01249 0.04510 0.08780 0.13505 1.27341 D84 -2.84177 0.00521 0.02462 0.05061 0.07652 -2.76525 D85 -0.25393 -0.00806 -0.02377 -0.03830 -0.05692 -0.31085 D86 2.94070 -0.01506 -0.04590 -0.06375 -0.09823 2.84246 D87 -0.58097 -0.02035 -0.08122 -0.12206 -0.19095 -0.77191 D88 2.15714 -0.00251 -0.00954 -0.01464 -0.02598 2.13116 D89 -1.06991 -0.00393 -0.01989 -0.01820 -0.03941 -1.10932 D90 0.02313 0.00048 0.00539 -0.00303 0.00194 0.02508 D91 3.07927 -0.00094 -0.00495 -0.00659 -0.01149 3.06778 D92 -2.70863 0.01034 0.04141 0.06555 0.10751 -2.60112 D93 0.34751 0.00892 0.03106 0.06199 0.09408 0.44158 D94 -0.01605 0.00008 -0.00220 0.00624 0.00406 -0.01200 D95 -3.08856 0.00140 0.00622 0.00931 0.01525 -3.07332 Item Value Threshold Converged? Maximum Force 0.042830 0.000450 NO RMS Force 0.011008 0.000300 NO Maximum Displacement 0.359915 0.001800 NO RMS Displacement 0.060386 0.001200 NO Predicted change in Energy=-6.437689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742240 0.465266 1.296686 2 6 0 0.614718 0.537129 1.331773 3 6 0 1.222792 -0.037389 0.124345 4 6 0 0.625056 0.548119 -1.142226 5 6 0 -0.772577 0.053060 -1.353488 6 6 0 -1.287775 -0.263223 0.142659 7 1 0 2.308390 0.170987 0.129758 8 1 0 1.267967 0.778843 2.171088 9 1 0 -1.465085 0.711770 2.079249 10 1 0 0.777199 1.647692 -1.083982 11 1 0 1.249186 0.169524 -1.989388 12 1 0 -1.473866 0.728400 -1.862467 13 1 0 -0.662419 -0.819089 -2.017310 14 1 0 -2.390355 -0.227016 0.215143 15 6 0 -0.906407 -2.695025 1.237417 16 6 0 -0.636228 -1.735139 0.175140 17 6 0 0.862000 -1.596088 0.107128 18 6 0 1.333809 -2.489174 1.198267 19 1 0 -1.346789 -1.509492 -0.660200 20 1 0 1.605277 -1.516685 -0.736719 21 8 0 0.278744 -3.128191 1.838492 22 8 0 -1.921483 -3.199243 1.688762 23 8 0 2.447096 -2.826756 1.568485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359313 0.000000 3 C 2.342733 1.468913 0.000000 4 C 2.797258 2.474045 1.517996 0.000000 5 C 2.682211 3.060970 2.484687 1.497697 0.000000 6 C 1.469722 2.382024 2.520771 2.442976 1.613667 7 H 3.279431 2.108892 1.105429 2.143312 3.421445 8 H 2.214462 1.090692 2.203959 3.382990 4.136813 9 H 1.093469 2.216936 3.406989 3.843615 3.563306 10 H 3.061765 2.663761 2.120874 1.111575 2.239931 11 H 3.853768 3.401146 2.124000 1.118283 2.122607 12 H 3.253423 3.821248 3.435960 2.226370 1.098613 13 H 3.555067 3.832331 2.958337 2.071864 1.101561 14 H 2.089323 3.295640 3.619259 3.396467 2.270738 15 C 3.165107 3.573450 3.582659 4.304192 3.779242 16 C 2.472020 2.840047 2.518112 2.922252 2.356469 17 C 2.870159 2.472148 1.600003 2.492920 2.743160 18 C 3.612254 3.113427 2.678970 3.899409 4.172681 19 H 2.845092 3.464697 3.063551 2.890378 1.803312 20 H 3.684251 3.078639 1.753865 2.321355 2.915252 21 O 3.774770 3.715402 3.658221 4.745510 4.627566 22 O 3.869491 4.529926 4.725588 5.342479 4.599211 23 O 4.591639 3.837885 3.371206 4.696549 5.215128 6 7 8 9 10 6 C 0.000000 7 H 3.622308 0.000000 8 H 3.425237 2.370443 0.000000 9 H 2.175415 4.281598 2.735417 0.000000 10 H 3.069261 2.449157 3.404590 3.988712 0.000000 11 H 3.342016 2.369113 4.204900 4.920885 1.796528 12 H 2.244655 4.311048 4.877475 3.941761 2.553121 13 H 2.316360 3.796822 4.880825 4.446302 3.004764 14 H 1.105552 4.716344 4.268582 2.283054 3.903287 15 C 2.693993 4.447006 4.203261 3.553457 5.204096 16 C 1.610002 3.508013 3.732275 3.209361 3.876429 17 C 2.529689 2.283661 3.172544 3.825022 3.456593 18 C 3.597482 3.027867 3.410374 4.342348 4.757324 19 H 1.483662 4.099802 4.482145 3.528822 3.828671 20 H 3.273259 2.023212 3.720023 4.724703 3.289314 21 O 3.679385 4.233652 4.044020 4.224240 5.621242 22 O 3.378200 5.628567 5.121562 3.956867 6.201916 23 O 4.749100 3.328008 3.841070 5.299736 5.463041 11 12 13 14 15 11 H 0.000000 12 H 2.782708 0.000000 13 H 2.152294 1.754179 0.000000 14 H 4.273577 2.463582 2.884468 0.000000 15 C 4.823329 4.653077 3.764560 3.055849 0.000000 16 C 3.444954 3.304921 2.376272 2.313654 1.456987 17 C 2.768154 3.839117 2.727786 3.530416 2.369068 18 C 4.151744 5.253943 4.136912 4.466911 2.249995 19 H 3.365252 2.543571 1.669360 1.870829 2.280433 20 H 2.130559 3.973517 2.696108 4.305155 3.405034 21 O 5.144837 5.625125 4.591834 4.263351 1.397679 22 O 5.910205 5.313941 4.580976 3.350452 1.219970 23 O 4.803243 6.307496 5.153420 5.656069 3.372380 16 17 18 19 20 16 C 0.000000 17 C 1.506204 0.000000 18 C 2.344441 1.486873 0.000000 19 H 1.119646 2.339880 3.405772 0.000000 20 H 2.429723 1.127316 2.182567 2.953066 0.000000 21 O 2.354677 2.384355 1.389746 3.392050 3.314868 22 O 2.467090 3.580426 3.367746 2.950111 4.599130 23 O 3.555268 2.482466 1.220832 4.593015 2.781890 21 22 23 21 O 0.000000 22 O 2.206460 0.000000 23 O 2.205792 4.386080 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143563 0.681682 1.520530 2 6 0 1.085298 -0.676350 1.529841 3 6 0 1.180341 -1.235712 0.174929 4 6 0 2.382493 -0.693439 -0.576789 5 6 0 2.175673 0.741029 -0.954441 6 6 0 1.165807 1.285010 0.180537 7 1 0 1.273838 -2.335175 0.241363 8 1 0 0.805007 -1.345951 2.343894 9 1 0 0.999432 1.382546 2.347386 10 1 0 3.275876 -0.939273 0.037239 11 1 0 2.455298 -1.284766 -1.523145 12 1 0 3.067328 1.380551 -1.008397 13 1 0 1.771567 0.704576 -1.978554 14 1 0 1.240990 2.380580 0.308291 15 6 0 -1.500788 1.116390 -0.163613 16 6 0 -0.151345 0.762300 -0.583655 17 6 0 -0.109299 -0.742491 -0.633508 18 6 0 -1.472252 -1.133314 -0.185836 19 1 0 0.528580 1.448891 -1.149252 20 1 0 0.342375 -1.491833 -1.344367 21 8 0 -2.270523 -0.025778 0.074013 22 8 0 -2.089027 2.172066 0.003271 23 8 0 -2.035104 -2.212635 -0.092588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074022 0.8476426 0.6505474 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8893650320 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.306722005098E-02 A.U. after 13 cycles Convg = 0.5355D-08 -V/T = 0.9999 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 0.021322062 0.008294181 0.004711218 2 6 -0.029643247 0.000211254 0.011437239 3 6 0.003392956 -0.004934984 0.025146485 4 6 0.018189569 0.007010813 -0.012253418 5 6 -0.003274965 0.047661073 0.037443672 6 6 0.007769783 0.015493714 -0.001083752 7 1 0.013236400 -0.005649586 0.000279675 8 1 -0.003446738 0.008987048 0.002589777 9 1 0.004346436 0.006620300 0.003780147 10 1 -0.008574472 0.006145722 -0.002751203 11 1 0.004403037 0.003720457 -0.007872848 12 1 -0.003291258 0.012724398 -0.000268925 13 1 -0.006454789 -0.013668332 -0.010690583 14 1 -0.010231298 -0.004651753 -0.003569790 15 6 -0.015426415 -0.010339664 0.012858439 16 6 -0.012905262 0.035792975 -0.007863998 17 6 0.025272925 0.047947747 -0.007070439 18 6 0.019124329 -0.004328104 0.003970555 19 1 -0.006920568 -0.101398107 -0.033304066 20 1 -0.014331543 -0.053310047 -0.021231682 21 8 -0.001036703 -0.002069316 0.002147146 22 8 -0.007663319 -0.001775039 0.001359099 23 8 0.006143078 0.001515250 0.002237253 ------------------------------------------------------------------- Cartesian Forces: Max 0.101398107 RMS 0.020307408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037371082 RMS 0.007886237 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= -7.43D-02 DEPred=-6.44D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 8.21D-01 DXNew= 2.4000D+00 2.4618D+00 Trust test= 1.15D+00 RLast= 8.21D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00913 0.00943 0.00993 0.01214 0.02057 Eigenvalues --- 0.02135 0.02177 0.02447 0.02872 0.03017 Eigenvalues --- 0.03538 0.03608 0.04328 0.04431 0.05159 Eigenvalues --- 0.05254 0.05543 0.06146 0.06369 0.07075 Eigenvalues --- 0.07374 0.07500 0.08121 0.08577 0.09418 Eigenvalues --- 0.09869 0.10282 0.10932 0.12384 0.13693 Eigenvalues --- 0.15288 0.15706 0.17477 0.19919 0.21025 Eigenvalues --- 0.22500 0.24895 0.24953 0.25316 0.27189 Eigenvalues --- 0.28338 0.30825 0.30968 0.31050 0.31221 Eigenvalues --- 0.31521 0.32968 0.33457 0.33629 0.33710 Eigenvalues --- 0.33727 0.33966 0.34784 0.36276 0.42331 Eigenvalues --- 0.42992 0.47110 0.49781 0.53570 0.96941 Eigenvalues --- 1.018441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.79333537D-02 EMin= 9.12738894D-03 Quartic linear search produced a step of 1.86201. Iteration 1 RMS(Cart)= 0.09762319 RMS(Int)= 0.05314414 Iteration 2 RMS(Cart)= 0.04065672 RMS(Int)= 0.01778853 Iteration 3 RMS(Cart)= 0.00573940 RMS(Int)= 0.01646038 Iteration 4 RMS(Cart)= 0.00013050 RMS(Int)= 0.01646003 Iteration 5 RMS(Cart)= 0.00000278 RMS(Int)= 0.01646003 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.01646003 Iteration 1 RMS(Cart)= 0.00147615 RMS(Int)= 0.00087367 Iteration 2 RMS(Cart)= 0.00056834 RMS(Int)= 0.00097114 Iteration 3 RMS(Cart)= 0.00024725 RMS(Int)= 0.00106990 Iteration 4 RMS(Cart)= 0.00011966 RMS(Int)= 0.00112747 Iteration 5 RMS(Cart)= 0.00006169 RMS(Int)= 0.00115891 Iteration 6 RMS(Cart)= 0.00003274 RMS(Int)= 0.00117589 Iteration 7 RMS(Cart)= 0.00001759 RMS(Int)= 0.00118505 Iteration 8 RMS(Cart)= 0.00000949 RMS(Int)= 0.00118999 Iteration 9 RMS(Cart)= 0.00000513 RMS(Int)= 0.00119266 Iteration 10 RMS(Cart)= 0.00000278 RMS(Int)= 0.00119410 Iteration 11 RMS(Cart)= 0.00000150 RMS(Int)= 0.00119488 Iteration 12 RMS(Cart)= 0.00000081 RMS(Int)= 0.00119530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56873 -0.01840 0.05809 -0.12709 -0.05325 2.51547 R2 2.77737 0.01955 0.06187 -0.01298 0.04598 2.82335 R3 2.06636 0.00132 0.01422 -0.01225 0.00197 2.06833 R4 2.77584 0.01806 0.08293 -0.02286 0.07560 2.85145 R5 2.06111 0.00192 0.01381 -0.01390 -0.00009 2.06102 R6 2.86860 0.01611 0.01199 -0.00457 0.02708 2.89568 R7 2.08896 0.01194 0.04673 -0.01802 0.02871 2.11767 R8 3.02357 -0.00775 0.00000 0.00000 0.00000 3.02357 R9 3.31433 0.02366 0.48910 0.11174 0.60883 3.92315 R10 2.83024 0.01338 0.11607 -0.09474 0.02650 2.85674 R11 2.10057 0.00476 0.02494 -0.02152 0.00342 2.10399 R12 2.11325 0.00716 0.04340 -0.02786 0.01554 2.12879 R13 3.04939 -0.01096 -0.16759 -0.05258 -0.28017 2.76921 R14 2.07608 0.01005 0.01649 0.00629 0.02277 2.09885 R15 2.08165 0.01662 0.02312 0.00842 0.03154 2.11319 R16 3.40777 0.03737 0.42695 0.13732 0.58137 3.98914 R17 2.08919 0.00982 0.02654 -0.00220 0.02435 2.11354 R18 3.04246 0.00586 0.00000 0.00000 0.00000 3.04246 R19 2.80371 0.02705 0.36587 0.11870 0.50206 3.30577 R20 2.75331 0.01892 -0.00158 0.05721 0.05278 2.80608 R21 2.64123 0.01389 0.00356 0.01345 0.01687 2.65810 R22 2.30541 0.00761 -0.01526 0.01412 -0.00114 2.30427 R23 2.84631 0.01924 0.06221 -0.02101 0.01397 2.86028 R24 2.11582 0.00549 -0.02484 -0.00368 -0.01611 2.09972 R25 2.80978 0.01195 -0.00341 0.03959 0.03821 2.84799 R26 2.13032 -0.00167 -0.02412 -0.01338 -0.03466 2.09566 R27 2.62624 0.01582 0.00142 0.01995 0.02416 2.65040 R28 2.30704 0.00586 -0.01592 0.01330 -0.00262 2.30442 A1 2.00095 0.00583 -0.00126 0.01778 -0.00879 1.99216 A2 2.25173 -0.01124 0.00725 -0.04828 -0.03060 2.22113 A3 2.01342 0.00527 -0.02016 0.03759 0.03110 2.04452 A4 1.95126 0.00047 -0.02290 0.00791 -0.02600 1.92526 A5 2.25167 -0.00720 0.01684 -0.03318 -0.00879 2.24288 A6 2.06154 0.00703 -0.00823 0.03805 0.03069 2.09223 A7 1.95194 -0.00869 -0.21496 0.02608 -0.21319 1.73874 A8 1.90581 0.00294 -0.01260 0.03053 0.01375 1.91956 A9 1.87184 0.00234 0.16605 -0.04160 0.14413 2.01597 A10 2.53874 0.00040 0.11402 -0.05019 0.03391 2.57265 A11 1.89450 0.00158 -0.01272 0.02469 0.01274 1.90724 A12 1.85249 0.00759 0.09526 0.00446 0.10134 1.95383 A13 1.57236 0.00501 0.10647 -0.03366 0.11934 1.69170 A14 1.98793 -0.00616 -0.01840 -0.04495 -0.06786 1.92007 A15 1.51800 0.00087 0.05763 0.01595 0.06114 1.57914 A16 1.93655 -0.00722 -0.06852 -0.00519 -0.09594 1.84061 A17 1.85869 0.00621 0.04876 0.00884 0.06504 1.92373 A18 1.85640 0.00478 0.00728 0.03989 0.05172 1.90812 A19 2.05115 -0.00199 0.00583 -0.03976 -0.03936 2.01179 A20 1.87765 0.00072 0.01722 -0.00333 0.03555 1.91320 A21 1.87360 -0.00164 -0.00900 0.00809 -0.00825 1.86536 A22 1.80487 0.00570 0.05495 0.02806 0.08787 1.89274 A23 2.04637 -0.00371 0.01993 -0.03759 -0.01503 2.03134 A24 1.82698 -0.00166 -0.01764 -0.00717 -0.01412 1.81286 A25 2.12861 0.00306 0.01391 0.00346 -0.01433 2.11428 A26 1.92435 -0.00150 -0.06321 0.01843 -0.04701 1.87734 A27 2.02136 -0.00055 -0.03750 0.00160 -0.05060 1.97076 A28 1.84559 0.00146 0.04310 -0.00610 0.03578 1.88136 A29 2.10308 0.00135 -0.02234 0.04002 0.03432 2.13740 A30 1.13458 -0.00447 -0.11751 -0.02282 -0.12464 1.00994 A31 2.10872 -0.00756 -0.16365 -0.01464 -0.19150 1.91723 A32 1.87808 0.00450 -0.00199 0.01783 -0.00462 1.87346 A33 1.86199 -0.00253 0.14813 -0.02906 0.14408 2.00607 A34 2.59831 -0.00406 0.10774 -0.04174 0.07631 2.67462 A35 1.95280 -0.00151 -0.03409 0.01360 -0.03479 1.91801 A36 1.63954 0.00717 0.10050 0.03128 0.14201 1.78155 A37 2.01775 -0.00027 -0.01486 -0.02553 -0.05194 1.96581 A38 1.59412 -0.00349 -0.02657 -0.01167 -0.01998 1.57414 A39 1.93959 -0.00772 0.00168 -0.01269 -0.01808 1.92151 A40 2.34106 0.00110 -0.00700 0.00375 0.00030 2.34135 A41 2.00241 0.00663 0.00526 0.00901 0.01778 2.02019 A42 2.14358 -0.00332 -0.03184 -0.01429 -0.06578 2.07781 A43 1.89361 -0.00180 -0.00966 -0.01856 -0.03793 1.85567 A44 1.85271 0.00061 -0.01404 0.00375 0.00225 1.85497 A45 2.16403 -0.00821 -0.05035 -0.00913 -0.04500 2.11904 A46 2.18827 0.00564 0.01196 -0.00648 -0.04403 2.14424 A47 1.88994 -0.00035 0.00574 0.00071 -0.00140 1.88854 A48 2.10098 -0.00828 -0.09450 -0.02251 -0.12027 1.98071 A49 1.79984 0.00416 0.00224 0.01086 0.00992 1.80976 A50 2.34081 -0.01031 -0.06999 -0.09289 -0.19873 2.14208 A51 1.96320 -0.00150 -0.05497 0.04144 -0.03283 1.93037 A52 1.95341 -0.00736 -0.00701 -0.01144 -0.01841 1.93501 A53 2.31583 0.00170 -0.00396 0.00783 0.00391 2.31973 A54 2.01026 0.00557 0.00920 0.00557 0.01454 2.02480 A55 1.83318 -0.01647 -0.18037 -0.05948 -0.25472 1.57845 A56 1.87876 0.01031 0.01683 0.00999 0.02401 1.90277 D1 0.09004 0.00211 0.00023 0.03024 0.01152 0.10156 D2 -2.83778 -0.00065 0.09323 -0.04750 0.02969 -2.80810 D3 3.02260 0.00216 -0.10031 0.07874 -0.02865 2.99395 D4 0.09478 -0.00060 -0.00731 0.00100 -0.01049 0.08429 D5 -0.84373 -0.00799 -0.25483 -0.00331 -0.22691 -1.07065 D6 -3.11522 -0.00352 -0.02260 -0.02873 -0.04028 3.12768 D7 0.99249 -0.00432 -0.08611 0.00874 -0.06642 0.92607 D8 0.98724 0.00129 -0.10902 0.02464 -0.10821 0.87903 D9 2.47725 -0.00592 -0.17086 -0.03445 -0.18389 2.29336 D10 0.20576 -0.00146 0.06138 -0.05988 0.00274 0.20850 D11 -1.96971 -0.00226 -0.00214 -0.02240 -0.02340 -1.99311 D12 -1.97496 0.00336 -0.02505 -0.00650 -0.06519 -2.04015 D13 0.90500 0.00295 0.21126 -0.04788 0.14507 1.05006 D14 3.00211 0.00137 0.02873 0.01990 0.04992 3.05204 D15 -1.11917 -0.00290 0.09769 -0.04252 0.07380 -1.04537 D16 -1.29087 0.00867 0.22186 0.05414 0.25552 -1.03535 D17 -2.42461 0.00354 0.13228 0.01126 0.12412 -2.30049 D18 -0.32749 0.00196 -0.05025 0.07905 0.02897 -0.29852 D19 1.83441 -0.00230 0.01871 0.01662 0.05285 1.88727 D20 1.66271 0.00927 0.14288 0.11328 0.23457 1.89729 D21 -1.24905 -0.00199 -0.19876 0.05731 -0.10785 -1.35690 D22 1.00263 -0.00497 -0.20211 0.00952 -0.17756 0.82507 D23 2.99706 -0.00183 -0.18739 0.04099 -0.12651 2.87055 D24 2.93041 -0.00126 -0.01842 -0.01343 -0.01554 2.91488 D25 -1.10109 -0.00424 -0.02178 -0.06122 -0.08525 -1.18634 D26 0.89334 -0.00110 -0.00706 -0.02975 -0.03420 0.85914 D27 0.78685 0.00076 -0.04417 0.02380 -0.00347 0.78338 D28 3.03853 -0.00222 -0.04753 -0.02399 -0.07318 2.96535 D29 -1.25022 0.00092 -0.03281 0.00748 -0.02213 -1.27236 D30 1.41478 -0.00383 -0.11659 -0.01853 -0.12212 1.29267 D31 -2.61672 -0.00681 -0.11995 -0.06632 -0.19183 -2.80855 D32 -0.62229 -0.00367 -0.10523 -0.03485 -0.14078 -0.76307 D33 0.97907 -0.00298 -0.09749 0.01078 -0.09253 0.88654 D34 -1.08200 -0.00260 -0.03765 0.01102 -0.02975 -1.11175 D35 -1.10994 0.00198 0.02430 -0.00071 0.02296 -1.08698 D36 3.11218 0.00235 0.08415 -0.00047 0.08574 -3.08527 D37 3.08987 -0.00150 -0.01262 -0.00816 -0.01781 3.07206 D38 1.02880 -0.00112 0.04723 -0.00792 0.04497 1.07377 D39 0.47831 0.00101 0.02262 -0.03344 -0.02582 0.45248 D40 2.59967 0.00117 -0.00508 -0.01131 -0.02885 2.57082 D41 -1.64550 -0.00023 0.04726 -0.04484 -0.00238 -1.64788 D42 -0.43374 -0.00631 -0.10011 -0.07567 -0.15651 -0.59025 D43 -1.66579 0.00030 0.01014 -0.00962 -0.00771 -1.67350 D44 0.45557 0.00046 -0.01756 0.01251 -0.01074 0.44483 D45 2.49359 -0.00094 0.03478 -0.02102 0.01573 2.50932 D46 -2.57784 -0.00702 -0.11259 -0.05185 -0.13840 -2.71623 D47 2.50228 0.00326 0.00435 0.00964 0.00251 2.50479 D48 -1.65954 0.00342 -0.02335 0.03177 -0.00051 -1.66005 D49 0.37848 0.00202 0.02899 -0.00175 0.02596 0.40444 D50 1.59023 -0.00405 -0.11838 -0.03258 -0.12817 1.46206 D51 0.48293 0.00133 0.22571 -0.00660 0.20465 0.68758 D52 2.72152 -0.00087 -0.00733 0.02083 0.02345 2.74498 D53 -1.47354 0.00196 0.01643 0.01209 0.02502 -1.44852 D54 -1.71858 0.00305 0.20156 0.01062 0.19562 -1.52296 D55 0.52002 0.00086 -0.03149 0.03806 0.01442 0.53444 D56 2.60814 0.00368 -0.00772 0.02931 0.01599 2.62413 D57 2.47040 0.00268 0.22226 0.00330 0.21630 2.68670 D58 -1.57419 0.00048 -0.01079 0.03074 0.03510 -1.53909 D59 0.51393 0.00331 0.01298 0.02199 0.03667 0.55061 D60 0.35548 0.01689 0.31744 0.10930 0.37564 0.73112 D61 -2.67448 0.00948 0.21541 0.04769 0.24333 -2.43115 D62 1.96496 0.01073 0.22055 0.08491 0.28816 2.25312 D63 1.14474 -0.00011 -0.01277 -0.03238 -0.05022 1.09451 D64 -1.02624 0.00364 0.04612 -0.00700 0.03001 -0.99623 D65 -2.97715 -0.00608 -0.11697 -0.04373 -0.13731 -3.11446 D66 1.13506 -0.00234 -0.05808 -0.01835 -0.05707 1.07798 D67 -0.94253 -0.00383 -0.10395 -0.01829 -0.11614 -1.05867 D68 -3.11351 -0.00008 -0.04506 0.00709 -0.03590 3.13378 D69 -2.16643 0.00512 0.07434 0.03254 0.11300 -2.05343 D70 0.02282 0.00043 0.01875 -0.00212 0.01484 0.03767 D71 2.76754 -0.00252 -0.11954 -0.03169 -0.16065 2.60688 D72 0.99429 0.00402 0.07843 0.02750 0.11341 1.10770 D73 -3.09964 -0.00068 0.02284 -0.00716 0.01525 -3.08439 D74 -0.35493 -0.00363 -0.11545 -0.03673 -0.16024 -0.51517 D75 -0.00725 -0.00095 -0.01672 -0.01038 -0.02738 -0.03463 D76 3.11923 -0.00011 -0.02008 -0.00641 -0.02783 3.09140 D77 0.06271 0.00249 0.03678 0.00375 0.03386 0.09657 D78 2.30723 -0.00505 -0.07220 -0.01612 -0.10245 2.20479 D79 -1.52155 -0.01660 -0.32067 -0.05398 -0.35854 -1.88010 D80 -2.27216 0.00758 0.09590 0.03262 0.13855 -2.13361 D81 -0.02764 0.00004 -0.01308 0.01276 0.00224 -0.02539 D82 2.42676 -0.01151 -0.26155 -0.02510 -0.25385 2.17291 D83 1.27341 0.01467 0.25146 0.06345 0.31726 1.59067 D84 -2.76525 0.00713 0.14248 0.04359 0.18096 -2.58430 D85 -0.31085 -0.00442 -0.10599 0.00573 -0.07514 -0.38599 D86 2.84246 -0.01142 -0.18291 -0.05635 -0.18399 2.65847 D87 -0.77191 -0.01698 -0.35555 -0.08953 -0.37856 -1.15047 D88 2.13116 -0.00296 -0.04838 -0.02426 -0.08052 2.05064 D89 -1.10932 -0.00393 -0.07339 0.00201 -0.07946 -1.18878 D90 0.02508 -0.00079 0.00362 -0.02016 -0.01925 0.00583 D91 3.06778 -0.00175 -0.02140 0.00610 -0.01819 3.04959 D92 -2.60112 0.01249 0.20018 0.06671 0.27999 -2.32113 D93 0.44158 0.01153 0.17517 0.09297 0.28105 0.72263 D94 -0.01200 0.00110 0.00755 0.01984 0.02952 0.01752 D95 -3.07332 0.00197 0.02839 -0.00183 0.02893 -3.04439 Item Value Threshold Converged? Maximum Force 0.036510 0.000450 NO RMS Force 0.007856 0.000300 NO Maximum Displacement 0.815354 0.001800 NO RMS Displacement 0.135075 0.001200 NO Predicted change in Energy=-9.450411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735355 0.546826 1.172047 2 6 0 0.591114 0.616345 1.258994 3 6 0 1.230905 -0.137003 0.118830 4 6 0 0.649236 0.645268 -1.063429 5 6 0 -0.770008 0.147706 -1.216653 6 6 0 -1.230281 -0.348427 0.083121 7 1 0 2.342542 0.002441 0.143666 8 1 0 1.200023 0.946742 2.101352 9 1 0 -1.466553 0.880892 1.914815 10 1 0 0.752803 1.739989 -0.888830 11 1 0 1.236649 0.405539 -1.994283 12 1 0 -1.516282 0.887443 -1.576433 13 1 0 -0.689579 -0.658903 -1.986979 14 1 0 -2.347951 -0.334042 0.121901 15 6 0 -0.909296 -2.714269 1.274145 16 6 0 -0.628723 -1.841650 0.105904 17 6 0 0.876202 -1.695069 0.037447 18 6 0 1.365913 -2.485299 1.223637 19 1 0 -1.274451 -1.858920 -0.798159 20 1 0 1.462711 -1.948152 -0.869077 21 8 0 0.291293 -3.051556 1.924805 22 8 0 -1.923762 -3.191902 1.753292 23 8 0 2.479859 -2.785720 1.618499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331132 0.000000 3 C 2.333038 1.508920 0.000000 4 C 2.631375 2.323330 1.532326 0.000000 5 C 2.422062 2.863757 2.422443 1.511721 0.000000 6 C 1.494051 2.372961 2.470509 2.415490 1.465405 7 H 3.290497 2.165256 1.120624 2.176601 3.399933 8 H 2.183857 1.090642 2.259613 3.226468 3.940640 9 H 1.094512 2.175794 3.396757 3.660877 3.290719 10 H 2.808107 2.429376 2.183360 1.113384 2.227507 11 H 3.732882 3.323397 2.181658 1.126505 2.167455 12 H 2.877500 3.543199 3.386805 2.238592 1.110665 13 H 3.381615 3.715208 2.897425 2.084762 1.118253 14 H 2.116412 3.291553 3.584278 3.368559 2.124550 15 C 3.267326 3.653006 3.543659 4.379471 3.796628 16 C 2.617794 2.976467 2.522738 3.030723 2.393044 17 C 2.985050 2.629846 1.600003 2.596270 2.771028 18 C 3.689413 3.197149 2.598716 3.942684 4.177308 19 H 3.155938 3.720101 3.175323 3.168896 2.110960 20 H 3.901614 3.444563 2.076043 2.724948 3.081959 21 O 3.816936 3.739879 3.555142 4.766988 4.607646 22 O 3.965884 4.590390 4.685702 5.410925 4.615702 23 O 4.652180 3.907768 3.290076 4.723939 5.215814 6 7 8 9 10 6 C 0.000000 7 H 3.590521 0.000000 8 H 3.414250 2.455522 0.000000 9 H 2.218593 4.291603 2.673904 0.000000 10 H 3.039538 2.571457 3.125770 3.677501 0.000000 11 H 3.312071 2.440557 4.131401 4.776433 1.799136 12 H 2.088849 4.316538 4.572520 3.491608 2.519600 13 H 2.161959 3.764410 4.781542 4.265989 3.006839 14 H 1.118436 4.702598 4.259901 2.338262 3.864953 15 C 2.668104 4.385539 4.305404 3.694074 5.223165 16 C 1.610002 3.497215 3.886033 3.374367 3.965633 17 C 2.500560 2.245657 3.368046 3.955830 3.559893 18 C 3.550666 2.882533 3.546380 4.453296 4.763558 19 H 1.749341 4.175445 4.733067 3.860531 4.131601 20 H 3.273837 2.367396 4.156064 4.932964 3.755895 21 O 3.607478 4.087417 4.104064 4.307467 5.575701 22 O 3.369827 5.567412 5.196879 4.101559 6.202286 23 O 4.697119 3.157187 3.975223 5.395000 5.454490 11 12 13 14 15 11 H 0.000000 12 H 2.825856 0.000000 13 H 2.200783 1.800881 0.000000 14 H 4.227833 2.251230 2.702427 0.000000 15 C 5.002090 4.633201 3.861053 3.010461 0.000000 16 C 3.597257 3.326554 2.404736 2.286676 1.484915 17 C 2.944555 3.872720 2.761089 3.500671 2.399207 18 C 4.327664 5.246221 4.227154 4.431086 2.287260 19 H 3.586658 2.864734 1.787571 2.079463 2.271431 20 H 2.618598 4.173170 2.746674 4.255413 3.287363 21 O 5.310787 5.571509 4.689238 4.195350 1.406605 22 O 6.080633 5.281492 4.682832 3.317942 1.219367 23 O 4.978143 6.298322 5.250539 5.617677 3.407354 16 17 18 19 20 16 C 0.000000 17 C 1.513596 0.000000 18 C 2.375329 1.507093 0.000000 19 H 1.111122 2.313092 3.384012 0.000000 20 H 2.309984 1.108977 2.162718 2.739534 0.000000 21 O 2.370381 2.396726 1.402530 3.359832 3.224205 22 O 2.492828 3.608938 3.406139 2.950990 4.460037 23 O 3.583643 2.502191 1.219444 4.560048 2.814986 21 22 23 21 O 0.000000 22 O 2.226114 0.000000 23 O 2.225829 4.424368 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298956 0.670889 1.429662 2 6 0 1.214310 -0.656652 1.478465 3 6 0 1.098568 -1.225621 0.085728 4 6 0 2.414185 -0.713749 -0.510229 5 6 0 2.172177 0.744177 -0.828323 6 6 0 1.121089 1.244668 0.061696 7 1 0 1.121690 -2.345271 0.126311 8 1 0 1.024070 -1.293626 2.343089 9 1 0 1.263618 1.368583 2.272236 10 1 0 3.257109 -0.914034 0.189049 11 1 0 2.636852 -1.276298 -1.460477 12 1 0 3.046024 1.422584 -0.729670 13 1 0 1.865138 0.736553 -1.903572 14 1 0 1.198121 2.356624 0.153993 15 6 0 -1.538208 1.132575 -0.123647 16 6 0 -0.217278 0.777573 -0.701652 17 6 0 -0.170346 -0.734319 -0.755988 18 6 0 -1.487847 -1.153895 -0.156424 19 1 0 0.275781 1.423602 -1.459366 20 1 0 0.028573 -1.294821 -1.691989 21 8 0 -2.248725 -0.034398 0.210836 22 8 0 -2.114824 2.184633 0.094398 23 8 0 -2.030278 -2.237457 -0.019651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3179380 0.8402667 0.6413611 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7103328765 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.862806179996E-01 A.U. after 14 cycles Convg = 0.3032D-08 -V/T = 0.9982 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 -0.018531710 -0.018391053 0.023076332 2 6 0.015216301 -0.031844446 0.015126309 3 6 0.024278831 0.004448830 0.011759104 4 6 0.017854372 -0.014957270 -0.027495468 5 6 0.012447288 0.034344079 -0.050384682 6 6 -0.027888329 -0.009661365 0.056596352 7 1 0.000035902 -0.006746252 0.000685506 8 1 0.000270643 0.010004886 -0.002835652 9 1 0.000732841 0.007523421 -0.001227494 10 1 -0.003404424 0.002330057 0.000318924 11 1 -0.001292113 0.002314862 0.001173161 12 1 0.003050513 0.010203603 -0.006562266 13 1 -0.007097567 -0.001488427 -0.010394638 14 1 -0.004756005 -0.010098695 0.002952333 15 6 0.002542114 -0.001742636 0.002903377 16 6 -0.023403941 0.053994041 0.001246843 17 6 0.016321603 0.051416663 0.007726733 18 6 -0.001342047 -0.005502642 -0.000553490 19 1 0.004178817 -0.065178328 -0.014380427 20 1 -0.008476725 -0.015665715 -0.008730034 21 8 -0.000676440 0.002166458 -0.003705008 22 8 -0.000309111 0.000407147 0.000211163 23 8 0.000249188 0.002122786 0.002493023 ------------------------------------------------------------------- Cartesian Forces: Max 0.065178328 RMS 0.018939798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.063011803 RMS 0.008441460 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= -8.32D-02 DEPred=-9.45D-02 R= 8.81D-01 SS= 1.41D+00 RLast= 1.79D+00 DXNew= 4.0363D+00 5.3558D+00 Trust test= 8.81D-01 RLast= 1.79D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00915 0.00946 0.01056 0.01223 0.02132 Eigenvalues --- 0.02215 0.02226 0.02451 0.02989 0.03155 Eigenvalues --- 0.03904 0.04078 0.04531 0.04872 0.05028 Eigenvalues --- 0.05199 0.05576 0.06083 0.06414 0.06617 Eigenvalues --- 0.07175 0.07244 0.08138 0.08352 0.08555 Eigenvalues --- 0.09947 0.10094 0.10572 0.12201 0.12776 Eigenvalues --- 0.15045 0.15651 0.17637 0.18170 0.20403 Eigenvalues --- 0.21629 0.24488 0.24926 0.25066 0.26644 Eigenvalues --- 0.28234 0.30850 0.30963 0.31033 0.31238 Eigenvalues --- 0.31589 0.33101 0.33620 0.33709 0.33720 Eigenvalues --- 0.33924 0.35755 0.36556 0.37101 0.42905 Eigenvalues --- 0.43828 0.46348 0.49893 0.53671 0.96941 Eigenvalues --- 1.018091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.34482656D-02 EMin= 9.15290572D-03 Quartic linear search produced a step of 0.04034. Iteration 1 RMS(Cart)= 0.04048919 RMS(Int)= 0.00147308 Iteration 2 RMS(Cart)= 0.00100014 RMS(Int)= 0.00096727 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00096727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096727 Iteration 1 RMS(Cart)= 0.00005044 RMS(Int)= 0.00004550 Iteration 2 RMS(Cart)= 0.00002616 RMS(Int)= 0.00005083 Iteration 3 RMS(Cart)= 0.00001377 RMS(Int)= 0.00005717 Iteration 4 RMS(Cart)= 0.00000729 RMS(Int)= 0.00006119 Iteration 5 RMS(Cart)= 0.00000387 RMS(Int)= 0.00006347 Iteration 6 RMS(Cart)= 0.00000205 RMS(Int)= 0.00006472 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00006539 Iteration 8 RMS(Cart)= 0.00000058 RMS(Int)= 0.00006575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51547 0.02507 -0.00215 0.04859 0.04668 2.56216 R2 2.82335 0.00858 0.00185 0.05373 0.05518 2.87852 R3 2.06833 0.00097 0.00008 0.00229 0.00237 2.07069 R4 2.85145 0.00629 0.00305 0.04993 0.05354 2.90499 R5 2.06102 0.00099 0.00000 0.00215 0.00215 2.06316 R6 2.89568 0.02162 0.00109 0.08592 0.08759 2.98326 R7 2.11767 -0.00079 0.00116 0.00481 0.00597 2.12364 R8 3.02357 -0.02635 0.00000 0.00000 0.00000 3.02357 R9 3.92315 -0.00300 0.02456 0.11285 0.13703 4.06018 R10 2.85674 0.01572 0.00107 0.04414 0.04557 2.90231 R11 2.10399 0.00202 0.00014 0.00390 0.00404 2.10803 R12 2.12879 -0.00214 0.00063 -0.00437 -0.00374 2.12505 R13 2.76921 0.06301 -0.01130 0.16325 0.14978 2.91900 R14 2.09885 0.00687 0.00092 0.02044 0.02136 2.12021 R15 2.11319 0.00772 0.00127 0.02804 0.02931 2.14250 R16 3.98914 0.02250 0.02345 0.16232 0.18607 4.17521 R17 2.11354 0.00473 0.00098 0.01663 0.01761 2.13115 R18 3.04246 -0.02381 0.00000 0.00000 0.00000 3.04246 R19 3.30577 0.01374 0.02025 0.12754 0.14840 3.45418 R20 2.80608 -0.00038 0.00213 0.00566 0.00772 2.81381 R21 2.65810 -0.00091 0.00068 -0.00312 -0.00251 2.65559 R22 2.30427 0.00018 -0.00005 -0.00018 -0.00023 2.30404 R23 2.86028 0.01423 0.00056 0.05041 0.05019 2.91047 R24 2.09972 0.01066 -0.00065 0.00782 0.00794 2.10765 R25 2.84799 0.00133 0.00154 0.00635 0.00797 2.85596 R26 2.09566 0.01075 -0.00140 -0.00264 -0.00345 2.09221 R27 2.65040 0.00039 0.00097 -0.00114 -0.00016 2.65024 R28 2.30442 0.00051 -0.00011 -0.00009 -0.00020 2.30422 A1 1.99216 -0.00413 -0.00035 -0.00326 -0.00429 1.98787 A2 2.22113 -0.00024 -0.00123 -0.00844 -0.00997 2.21115 A3 2.04452 0.00531 0.00125 0.02141 0.02283 2.06734 A4 1.92526 0.00591 -0.00105 0.02513 0.02405 1.94932 A5 2.24288 -0.00454 -0.00035 -0.01454 -0.01537 2.22751 A6 2.09223 -0.00023 0.00124 -0.00004 0.00043 2.09266 A7 1.73874 0.01917 -0.00860 0.05992 0.04932 1.78806 A8 1.91956 0.00232 0.00055 0.02646 0.02625 1.94581 A9 2.01597 -0.01539 0.00581 -0.04726 -0.03973 1.97624 A10 2.57265 -0.01241 0.00137 -0.07265 -0.07199 2.50066 A11 1.90724 -0.00127 0.00051 0.00802 0.00785 1.91509 A12 1.95383 -0.00698 0.00409 -0.03128 -0.02773 1.92610 A13 1.69170 -0.01106 0.00481 -0.03040 -0.02317 1.66853 A14 1.92007 0.00349 -0.00274 -0.00827 -0.01073 1.90934 A15 1.57914 0.00279 0.00247 0.01636 0.01827 1.59740 A16 1.84061 0.00401 -0.00387 0.00752 0.00232 1.84293 A17 1.92373 -0.00100 0.00262 -0.00629 -0.00351 1.92022 A18 1.90812 0.00026 0.00209 0.00963 0.01173 1.91985 A19 2.01179 -0.00424 -0.00159 -0.02842 -0.03015 1.98165 A20 1.91320 0.00024 0.00143 0.01595 0.01827 1.93147 A21 1.86536 0.00084 -0.00033 0.00330 0.00280 1.86815 A22 1.89274 -0.00549 0.00354 0.00988 0.01396 1.90670 A23 2.03134 -0.00180 -0.00061 -0.02209 -0.02288 2.00846 A24 1.81286 0.00145 -0.00057 0.01017 0.00973 1.82259 A25 2.11428 -0.00578 -0.00058 -0.03140 -0.03290 2.08138 A26 1.87734 0.00934 -0.00190 0.02551 0.02368 1.90103 A27 1.97076 -0.00110 -0.00204 -0.00900 -0.01205 1.95871 A28 1.88136 -0.00288 0.00144 -0.01663 -0.01489 1.86647 A29 2.13740 0.00760 0.00138 0.05307 0.05489 2.19229 A30 1.00994 0.00320 -0.00503 -0.00470 -0.00824 1.00170 A31 1.91723 0.01055 -0.00773 0.02424 0.01530 1.93253 A32 1.87346 0.00122 -0.00019 0.02173 0.02015 1.89360 A33 2.00607 -0.00948 0.00581 -0.03790 -0.03057 1.97550 A34 2.67462 -0.00618 0.00308 -0.05408 -0.05094 2.62368 A35 1.91801 0.00516 -0.00140 0.03164 0.02946 1.94746 A36 1.78155 -0.00926 0.00573 -0.02479 -0.01968 1.76188 A37 1.96581 0.00254 -0.00210 -0.01256 -0.01439 1.95142 A38 1.57414 0.00182 -0.00081 0.00592 0.00562 1.57976 A39 1.92151 -0.00180 -0.00073 0.00009 -0.00078 1.92072 A40 2.34135 0.00070 0.00001 -0.00096 -0.00088 2.34047 A41 2.02019 0.00108 0.00072 0.00085 0.00163 2.02182 A42 2.07781 -0.01191 -0.00265 -0.02877 -0.03263 2.04518 A43 1.85567 0.00436 -0.00153 0.01632 0.01493 1.87060 A44 1.85497 0.00039 0.00009 -0.00624 -0.00590 1.84907 A45 2.11904 -0.00248 -0.00182 -0.00935 -0.01117 2.10786 A46 2.14424 -0.00283 -0.00178 -0.01910 -0.02419 2.12005 A47 1.88854 0.00858 -0.00006 0.01698 0.01675 1.90529 A48 1.98071 -0.00736 -0.00485 -0.02651 -0.03193 1.94878 A49 1.80976 -0.00299 0.00040 -0.00751 -0.00719 1.80257 A50 2.14208 -0.00924 -0.00802 -0.05136 -0.06263 2.07945 A51 1.93037 0.00292 -0.00132 -0.00363 -0.00698 1.92338 A52 1.93501 -0.00057 -0.00074 0.00065 -0.00008 1.93492 A53 2.31973 0.00138 0.00016 0.00318 0.00332 2.32306 A54 2.02480 -0.00080 0.00059 -0.00289 -0.00238 2.02242 A55 1.57845 -0.00725 -0.01028 -0.03761 -0.04881 1.52964 A56 1.90277 0.00495 0.00097 0.01262 0.01341 1.91618 D1 0.10156 0.00152 0.00046 -0.00041 -0.00121 0.10035 D2 -2.80810 -0.00444 0.00120 -0.05416 -0.05360 -2.86170 D3 2.99395 0.00675 -0.00116 0.04962 0.04726 3.04120 D4 0.08429 0.00079 -0.00042 -0.00413 -0.00513 0.07916 D5 -1.07065 0.01113 -0.00915 0.04486 0.03684 -1.03381 D6 3.12768 -0.00172 -0.00162 -0.01967 -0.02104 3.10664 D7 0.92607 0.00083 -0.00268 0.00698 0.00395 0.93002 D8 0.87903 0.00177 -0.00437 0.00991 0.00559 0.88463 D9 2.29336 0.00714 -0.00742 0.00434 -0.00271 2.29065 D10 0.20850 -0.00572 0.00011 -0.06019 -0.06059 0.14791 D11 -1.99311 -0.00316 -0.00094 -0.03354 -0.03560 -2.02871 D12 -2.04015 -0.00223 -0.00263 -0.03061 -0.03395 -2.07410 D13 1.05006 -0.00403 0.00585 -0.02058 -0.01595 1.03411 D14 3.05204 0.00453 0.00201 0.02644 0.02903 3.08107 D15 -1.04537 -0.00082 0.00298 0.00050 0.00525 -1.04011 D16 -1.03535 -0.00317 0.01031 0.00971 0.01723 -1.01812 D17 -2.30049 0.00058 0.00501 0.02523 0.02912 -2.27137 D18 -0.29852 0.00915 0.00117 0.07225 0.07410 -0.22441 D19 1.88727 0.00380 0.00213 0.04631 0.05032 1.93759 D20 1.89729 0.00144 0.00946 0.05552 0.06230 1.95959 D21 -1.35690 0.01003 -0.00435 0.05940 0.05643 -1.30047 D22 0.82507 0.00684 -0.00716 0.02580 0.01926 0.84433 D23 2.87055 0.00744 -0.00510 0.03186 0.02760 2.89815 D24 2.91488 -0.00106 -0.00063 -0.00093 -0.00093 2.91395 D25 -1.18634 -0.00424 -0.00344 -0.03453 -0.03810 -1.22444 D26 0.85914 -0.00365 -0.00138 -0.02847 -0.02976 0.82939 D27 0.78338 0.00004 -0.00014 0.02482 0.02532 0.80870 D28 2.96535 -0.00314 -0.00295 -0.00879 -0.01185 2.95350 D29 -1.27236 -0.00255 -0.00089 -0.00272 -0.00350 -1.27586 D30 1.29267 0.00008 -0.00493 -0.00870 -0.01311 1.27955 D31 -2.80855 -0.00310 -0.00774 -0.04230 -0.05029 -2.85884 D32 -0.76307 -0.00251 -0.00568 -0.03624 -0.04194 -0.80501 D33 0.88654 0.00476 -0.00373 0.00153 -0.00332 0.88321 D34 -1.11175 0.00716 -0.00120 0.01491 0.01302 -1.09873 D35 -1.08698 -0.00509 0.00093 -0.02327 -0.02247 -1.10946 D36 -3.08527 -0.00270 0.00346 -0.00989 -0.00613 -3.09140 D37 3.07206 -0.00119 -0.00072 -0.00652 -0.00702 3.06504 D38 1.07377 0.00120 0.00181 0.00686 0.00933 1.08310 D39 0.45248 -0.00616 -0.00104 -0.03585 -0.03753 0.41495 D40 2.57082 0.00056 -0.00116 -0.00989 -0.01158 2.55924 D41 -1.64788 -0.00300 -0.00010 -0.03558 -0.03563 -1.68351 D42 -0.59025 0.00187 -0.00631 -0.03365 -0.03875 -0.62900 D43 -1.67350 -0.00519 -0.00031 -0.01578 -0.01667 -1.69018 D44 0.44483 0.00152 -0.00043 0.01018 0.00928 0.45412 D45 2.50932 -0.00204 0.00063 -0.01551 -0.01477 2.49455 D46 -2.71623 0.00283 -0.00558 -0.01357 -0.01789 -2.73413 D47 2.50479 -0.00354 0.00010 -0.01250 -0.01298 2.49182 D48 -1.66005 0.00317 -0.00002 0.01347 0.01297 -1.64708 D49 0.40444 -0.00039 0.00105 -0.01223 -0.01108 0.39336 D50 1.46206 0.00449 -0.00517 -0.01029 -0.01420 1.44787 D51 0.68758 -0.00435 0.00826 -0.01268 -0.00460 0.68298 D52 2.74498 0.00657 0.00095 0.04738 0.04913 2.79410 D53 -1.44852 0.00685 0.00101 0.03383 0.03480 -1.41372 D54 -1.52296 -0.00468 0.00789 -0.00837 -0.00117 -1.52413 D55 0.53444 0.00624 0.00058 0.05169 0.05255 0.58699 D56 2.62413 0.00651 0.00065 0.03814 0.03823 2.66236 D57 2.68670 -0.00659 0.00873 0.00080 0.00907 2.69577 D58 -1.53909 0.00433 0.00142 0.06086 0.06279 -1.47629 D59 0.55061 0.00461 0.00148 0.04731 0.04846 0.59907 D60 0.73112 0.00138 0.01515 0.05006 0.06395 0.79508 D61 -2.43115 0.00265 0.00982 0.02391 0.03266 -2.39849 D62 2.25312 0.00915 0.01163 0.08138 0.09344 2.34656 D63 1.09451 -0.00440 -0.00203 -0.01913 -0.02082 1.07370 D64 -0.99623 -0.00063 0.00121 -0.00523 -0.00375 -0.99997 D65 -3.11446 -0.00238 -0.00554 -0.02481 -0.02927 3.13945 D66 1.07798 0.00140 -0.00230 -0.01091 -0.01221 1.06578 D67 -1.05867 -0.00054 -0.00469 -0.00782 -0.01256 -1.07123 D68 3.13378 0.00323 -0.00145 0.00608 0.00451 3.13828 D69 -2.05343 0.00165 0.00456 0.01063 0.01485 -2.03859 D70 0.03767 -0.00008 0.00060 0.00827 0.00890 0.04657 D71 2.60688 -0.00853 -0.00648 -0.05165 -0.05887 2.54802 D72 1.10770 0.00292 0.00458 0.01228 0.01672 1.12441 D73 -3.08439 0.00118 0.00062 0.00991 0.01077 -3.07362 D74 -0.51517 -0.00727 -0.00646 -0.05001 -0.05700 -0.57217 D75 -0.03463 -0.00199 -0.00110 -0.01296 -0.01441 -0.04904 D76 3.09140 -0.00299 -0.00112 -0.01428 -0.01592 3.07547 D77 0.09657 -0.00368 0.00137 -0.00313 -0.00188 0.09469 D78 2.20479 -0.00966 -0.00413 -0.02961 -0.03469 2.17009 D79 -1.88010 -0.01551 -0.01446 -0.08144 -0.09431 -1.97441 D80 -2.13361 0.00778 0.00559 0.02540 0.03193 -2.10168 D81 -0.02539 0.00181 0.00009 -0.00108 -0.00088 -0.02627 D82 2.17291 -0.00404 -0.01024 -0.05291 -0.06050 2.11241 D83 1.59067 0.01621 0.01280 0.08232 0.09490 1.68557 D84 -2.58430 0.01024 0.00730 0.05583 0.06209 -2.52221 D85 -0.38599 0.00439 -0.00303 0.00400 0.00246 -0.38353 D86 2.65847 0.00728 -0.00742 0.02155 0.01700 2.67547 D87 -1.15047 -0.00152 -0.01527 -0.04344 -0.05441 -1.20489 D88 2.05064 0.00170 -0.00325 -0.00388 -0.00725 2.04339 D89 -1.18878 0.00181 -0.00321 0.00849 0.00490 -1.18387 D90 0.00583 -0.00309 -0.00078 -0.00646 -0.00746 -0.00163 D91 3.04959 -0.00299 -0.00073 0.00591 0.00470 3.05429 D92 -2.32113 0.00887 0.01130 0.06696 0.07992 -2.24121 D93 0.72263 0.00898 0.01134 0.07933 0.09208 0.81471 D94 0.01752 0.00321 0.00119 0.01205 0.01367 0.03120 D95 -3.04439 0.00299 0.00117 0.00164 0.00348 -3.04090 Item Value Threshold Converged? Maximum Force 0.060638 0.000450 NO RMS Force 0.007843 0.000300 NO Maximum Displacement 0.158755 0.001800 NO RMS Displacement 0.040344 0.001200 NO Predicted change in Energy=-2.761144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758642 0.510170 1.241593 2 6 0 0.593543 0.579748 1.312632 3 6 0 1.262111 -0.129370 0.123801 4 6 0 0.678370 0.657649 -1.113964 5 6 0 -0.773335 0.178246 -1.260657 6 6 0 -1.272737 -0.356886 0.099573 7 1 0 2.379800 -0.016068 0.152516 8 1 0 1.200114 0.921720 2.153529 9 1 0 -1.472541 0.853166 1.998825 10 1 0 0.769785 1.756571 -0.945426 11 1 0 1.271540 0.415590 -2.038147 12 1 0 -1.494399 0.952561 -1.633908 13 1 0 -0.724012 -0.634714 -2.049381 14 1 0 -2.399215 -0.380798 0.147647 15 6 0 -0.910612 -2.694995 1.283413 16 6 0 -0.642677 -1.838478 0.095256 17 6 0 0.887784 -1.681711 0.023193 18 6 0 1.372830 -2.451741 1.229774 19 1 0 -1.262442 -1.932322 -0.827256 20 1 0 1.422145 -2.019148 -0.885859 21 8 0 0.294248 -2.999092 1.939649 22 8 0 -1.917815 -3.180505 1.769607 23 8 0 2.483165 -2.741313 1.642201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355836 0.000000 3 C 2.396229 1.537255 0.000000 4 C 2.763224 2.429328 1.578675 0.000000 5 C 2.524212 2.941323 2.480805 1.535837 0.000000 6 C 1.523250 2.414912 2.545154 2.511728 1.544667 7 H 3.363455 2.211692 1.123784 2.225473 3.460792 8 H 2.199483 1.091779 2.286576 3.319407 4.012970 9 H 1.095764 2.194156 3.458239 3.788680 3.401268 10 H 2.944938 2.552411 2.223151 1.115522 2.229731 11 H 3.858404 3.422624 2.229594 1.124526 2.200532 12 H 3.000926 3.630509 3.443612 2.253495 1.121969 13 H 3.484605 3.809725 2.987102 2.124120 1.133765 14 H 2.163799 3.352080 3.670027 3.484476 2.222462 15 C 3.209038 3.603787 3.556383 4.417296 3.840137 16 C 2.616043 2.976250 2.559313 3.072138 2.433669 17 C 2.999926 2.619815 1.600002 2.609518 2.804822 18 C 3.649141 3.131147 2.574655 3.955211 4.210120 19 H 3.240327 3.786066 3.244767 3.249139 2.209425 20 H 3.959713 3.503456 2.148554 2.787558 3.128761 21 O 3.729715 3.645658 3.531200 4.779525 4.634346 22 O 3.904300 4.544805 4.704257 5.457709 4.666213 23 O 4.608898 3.835197 3.258644 4.733569 5.249305 6 7 8 9 10 6 C 0.000000 7 H 3.668786 0.000000 8 H 3.459561 2.505027 0.000000 9 H 2.260819 4.359467 2.678007 0.000000 10 H 3.119395 2.634364 3.238160 3.809564 0.000000 11 H 3.411732 2.492704 4.222727 4.900877 1.801118 12 H 2.183746 4.374811 4.648229 3.634158 2.499394 13 H 2.235239 3.855479 4.877418 4.377448 3.027935 14 H 1.127757 4.792916 4.321492 2.410032 3.975641 15 C 2.645631 4.391171 4.277019 3.662926 5.254322 16 C 1.610003 3.529848 3.905261 3.399587 4.000305 17 C 2.535518 2.239911 3.378422 3.987463 3.574063 18 C 3.558764 2.847275 3.501913 4.428317 4.775463 19 H 1.827872 4.230592 4.805707 3.973640 4.213293 20 H 3.316109 2.451052 4.235078 4.995077 3.832124 21 O 3.580862 4.054849 4.029777 4.238507 5.582663 22 O 3.343346 5.576570 5.166927 4.064642 6.242541 23 O 4.708715 3.107540 3.914778 5.356778 5.464654 11 12 13 14 15 11 H 0.000000 12 H 2.846430 0.000000 13 H 2.255103 1.812610 0.000000 14 H 4.345846 2.402182 2.774476 0.000000 15 C 5.046810 4.707041 3.922639 2.976812 0.000000 16 C 3.646431 3.391952 2.460717 2.283199 1.489002 17 C 2.965647 3.919205 2.826597 3.537263 2.418497 18 C 4.348697 5.292538 4.295486 4.437131 2.296989 19 H 3.660603 3.004504 1.862064 2.156366 2.271646 20 H 2.697851 4.230468 2.806498 4.284287 3.256418 21 O 5.332731 5.620065 4.747578 4.161908 1.405278 22 O 6.132119 5.370795 4.742456 3.271217 1.219247 23 O 4.997903 6.340238 5.324615 5.625243 3.413004 16 17 18 19 20 16 C 0.000000 17 C 1.540157 0.000000 18 C 2.392801 1.511309 0.000000 19 H 1.115322 2.325842 3.383168 0.000000 20 H 2.293189 1.107149 2.159971 2.686630 0.000000 21 O 2.372054 2.400122 1.402446 3.349185 3.196238 22 O 2.496090 3.628737 3.413336 2.954855 4.422169 23 O 3.602644 2.507825 1.219341 4.558756 2.835203 21 22 23 21 O 0.000000 22 O 2.225993 0.000000 23 O 2.224025 4.424675 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193644 0.704621 1.487554 2 6 0 1.120590 -0.648854 1.520118 3 6 0 1.098451 -1.250767 0.105777 4 6 0 2.457620 -0.731169 -0.506507 5 6 0 2.230141 0.756391 -0.813455 6 6 0 1.095798 1.294312 0.086490 7 1 0 1.101134 -2.374130 0.136419 8 1 0 0.925439 -1.285207 2.385538 9 1 0 1.135805 1.384219 2.345166 10 1 0 3.293821 -0.915769 0.208392 11 1 0 2.697303 -1.298398 -1.447443 12 1 0 3.133222 1.410761 -0.690740 13 1 0 1.952791 0.778829 -1.912543 14 1 0 1.129074 2.418597 0.168410 15 6 0 -1.533966 1.126857 -0.149451 16 6 0 -0.201612 0.791780 -0.723633 17 6 0 -0.137950 -0.746184 -0.775537 18 6 0 -1.459405 -1.168765 -0.176171 19 1 0 0.247688 1.420599 -1.527784 20 1 0 0.017058 -1.246807 -1.750795 21 8 0 -2.221331 -0.050351 0.191894 22 8 0 -2.130773 2.169731 0.057427 23 8 0 -1.999545 -2.252133 -0.030038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2867986 0.8394999 0.6412904 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4469205667 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.111064095088 A.U. after 13 cycles Convg = 0.2867D-08 -V/T = 0.9976 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015319031 -0.026967205 -0.008277532 2 6 -0.011279316 -0.035191474 -0.017909435 3 6 -0.008849548 0.013256966 0.000750912 4 6 0.000841122 -0.028739763 0.011746132 5 6 0.008365107 0.013969748 -0.001224119 6 6 0.009212647 0.011931191 0.018870830 7 1 -0.006086116 -0.003390075 0.000960849 8 1 -0.000567805 0.007026932 -0.004272172 9 1 0.001874853 0.003930853 -0.003683310 10 1 -0.002339656 -0.001505174 0.002332262 11 1 -0.002939103 -0.000284336 0.004210349 12 1 0.007568603 0.001307497 0.002271691 13 1 -0.007098255 0.005008594 0.003370956 14 1 0.007274642 -0.005025590 -0.001442377 15 6 0.006484924 -0.000168743 -0.001366734 16 6 -0.014651900 0.060763703 -0.002197695 17 6 -0.000414014 0.046284294 0.012975302 18 6 -0.005563432 -0.004274960 -0.003043323 19 1 0.009207428 -0.052579398 -0.007681881 20 1 -0.005842234 -0.008418584 -0.006892791 21 8 -0.000453368 0.000366760 -0.002067568 22 8 -0.000260320 0.000562742 0.000521220 23 8 0.000196711 0.002136022 0.002048435 ------------------------------------------------------------------- Cartesian Forces: Max 0.060763703 RMS 0.014549660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031686832 RMS 0.006398963 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.48D-02 DEPred=-2.76D-02 R= 8.98D-01 SS= 1.41D+00 RLast= 5.35D-01 DXNew= 5.0454D+00 1.6039D+00 Trust test= 8.98D-01 RLast= 5.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00913 0.00941 0.01061 0.01229 0.01985 Eigenvalues --- 0.02177 0.02226 0.02419 0.02976 0.03143 Eigenvalues --- 0.03941 0.04185 0.04574 0.04959 0.05139 Eigenvalues --- 0.05294 0.05598 0.06300 0.06540 0.06697 Eigenvalues --- 0.07151 0.07431 0.08056 0.08152 0.08588 Eigenvalues --- 0.09832 0.10033 0.10349 0.11615 0.12325 Eigenvalues --- 0.15365 0.15817 0.16882 0.18110 0.20589 Eigenvalues --- 0.21691 0.24524 0.24942 0.25048 0.26837 Eigenvalues --- 0.29445 0.30914 0.30991 0.31036 0.31338 Eigenvalues --- 0.31558 0.32783 0.33616 0.33709 0.33724 Eigenvalues --- 0.33933 0.35923 0.36878 0.38398 0.42966 Eigenvalues --- 0.45815 0.46997 0.53067 0.68330 0.96941 Eigenvalues --- 1.018311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67874046D-02 EMin= 9.13021529D-03 Quartic linear search produced a step of 0.27697. Iteration 1 RMS(Cart)= 0.03787062 RMS(Int)= 0.00232162 Iteration 2 RMS(Cart)= 0.00198475 RMS(Int)= 0.00122990 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00122989 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122989 Iteration 1 RMS(Cart)= 0.00007243 RMS(Int)= 0.00004352 Iteration 2 RMS(Cart)= 0.00002710 RMS(Int)= 0.00004836 Iteration 3 RMS(Cart)= 0.00001134 RMS(Int)= 0.00005302 Iteration 4 RMS(Cart)= 0.00000528 RMS(Int)= 0.00005560 Iteration 5 RMS(Cart)= 0.00000264 RMS(Int)= 0.00005694 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00005763 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00005799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56216 -0.02008 0.01293 -0.01905 -0.00559 2.55657 R2 2.87852 -0.02500 0.01528 -0.04059 -0.02581 2.85272 R3 2.07069 -0.00254 0.00066 -0.00426 -0.00360 2.06709 R4 2.90499 -0.03169 0.01483 -0.04881 -0.03308 2.87191 R5 2.06316 -0.00140 0.00059 -0.00107 -0.00048 2.06268 R6 2.98326 -0.02641 0.02426 -0.08266 -0.05748 2.92578 R7 2.12364 -0.00637 0.00165 -0.01204 -0.01038 2.11326 R8 3.02357 -0.03118 0.00000 0.00000 0.00000 3.02357 R9 4.06018 -0.00642 0.03795 0.13963 0.17691 4.23708 R10 2.90231 -0.01420 0.01262 -0.00656 0.00635 2.90866 R11 2.10803 -0.00132 0.00112 0.00242 0.00354 2.11157 R12 2.12505 -0.00495 -0.00104 -0.00872 -0.00976 2.11529 R13 2.91900 -0.00377 0.04149 -0.04013 -0.00189 2.91710 R14 2.12021 -0.00472 0.00592 -0.00859 -0.00268 2.11754 R15 2.14250 -0.00625 0.00812 -0.01419 -0.00608 2.13643 R16 4.17521 0.00835 0.05154 0.16815 0.21937 4.39458 R17 2.13115 -0.00722 0.00488 -0.01478 -0.00991 2.12125 R18 3.04246 -0.02625 0.00000 0.00000 0.00000 3.04246 R19 3.45418 0.00712 0.04110 0.15858 0.19984 3.65402 R20 2.81381 -0.00267 0.00214 -0.00642 -0.00434 2.80946 R21 2.65559 -0.00324 -0.00069 -0.01198 -0.01262 2.64297 R22 2.30404 0.00020 -0.00006 -0.00318 -0.00325 2.30080 R23 2.91047 -0.00924 0.01390 -0.01380 -0.00095 2.90953 R24 2.10765 0.00225 0.00220 -0.01505 -0.01098 2.09668 R25 2.85596 -0.00128 0.00221 -0.00429 -0.00207 2.85389 R26 2.09221 0.01059 -0.00096 0.01895 0.01890 2.11111 R27 2.65024 -0.00243 -0.00004 -0.01162 -0.01156 2.63868 R28 2.30422 0.00036 -0.00005 -0.00297 -0.00302 2.30120 A1 1.98787 0.00295 -0.00119 0.01063 0.00890 1.99676 A2 2.21115 -0.00203 -0.00276 -0.00785 -0.01190 2.19926 A3 2.06734 -0.00028 0.00632 0.00780 0.01332 2.08066 A4 1.94932 0.00370 0.00666 0.01644 0.02356 1.97288 A5 2.22751 -0.00213 -0.00426 -0.00533 -0.01148 2.21602 A6 2.09266 -0.00080 0.00012 -0.00028 -0.00224 2.09042 A7 1.78806 0.00464 0.01366 0.00262 0.01476 1.80282 A8 1.94581 0.00157 0.00727 0.01719 0.02392 1.96973 A9 1.97624 -0.00719 -0.01100 -0.02715 -0.03690 1.93934 A10 2.50066 -0.00458 -0.01994 -0.05389 -0.07475 2.42591 A11 1.91509 0.00038 0.00218 0.01701 0.01901 1.93410 A12 1.92610 -0.00025 -0.00768 -0.00443 -0.01324 1.91286 A13 1.66853 -0.00243 -0.00642 0.00744 0.00225 1.67078 A14 1.90934 0.00112 -0.00297 -0.00365 -0.00624 1.90309 A15 1.59740 0.00056 0.00506 0.02156 0.02644 1.62385 A16 1.84293 0.00604 0.00064 0.02711 0.02624 1.86917 A17 1.92022 -0.00300 -0.00097 -0.01631 -0.01646 1.90376 A18 1.91985 -0.00118 0.00325 0.01179 0.01473 1.93458 A19 1.98165 -0.00314 -0.00835 -0.03047 -0.03904 1.94261 A20 1.93147 -0.00117 0.00506 0.00030 0.00575 1.93722 A21 1.86815 0.00231 0.00077 0.00812 0.00878 1.87693 A22 1.90670 -0.00562 0.00387 0.00334 0.00841 1.91511 A23 2.00846 -0.00084 -0.00634 -0.01095 -0.01747 1.99098 A24 1.82259 0.00258 0.00270 0.02645 0.02944 1.85204 A25 2.08138 -0.00438 -0.00911 -0.04799 -0.05779 2.02359 A26 1.90103 0.00536 0.00656 0.00296 0.00941 1.91043 A27 1.95871 -0.00052 -0.00334 -0.01053 -0.01624 1.94247 A28 1.86647 -0.00107 -0.00412 -0.01163 -0.01473 1.85175 A29 2.19229 0.00522 0.01520 0.05824 0.07406 2.26634 A30 1.00170 -0.00104 -0.00228 -0.02192 -0.01988 0.98182 A31 1.93253 0.00033 0.00424 -0.01171 -0.00793 1.92460 A32 1.89360 0.00323 0.00558 0.02737 0.03230 1.92590 A33 1.97550 -0.00623 -0.00847 -0.02317 -0.03022 1.94528 A34 2.62368 -0.00538 -0.01411 -0.05394 -0.06829 2.55539 A35 1.94746 0.00075 0.00816 0.01069 0.01866 1.96612 A36 1.76188 0.00139 -0.00545 0.01014 0.00316 1.76504 A37 1.95142 0.00031 -0.00399 -0.01544 -0.01926 1.93216 A38 1.57976 -0.00073 0.00156 0.00373 0.00555 1.58531 A39 1.92072 -0.00008 -0.00022 0.00709 0.00668 1.92740 A40 2.34047 0.00005 -0.00024 -0.00495 -0.00510 2.33538 A41 2.02182 0.00003 0.00045 -0.00206 -0.00152 2.02030 A42 2.04518 -0.00482 -0.00904 -0.01906 -0.02982 2.01536 A43 1.87060 -0.00296 0.00413 0.00062 0.00505 1.87565 A44 1.84907 0.00171 -0.00163 -0.00518 -0.00662 1.84245 A45 2.10786 -0.00587 -0.00309 -0.02567 -0.03001 2.07786 A46 2.12005 -0.00105 -0.00670 -0.02034 -0.03219 2.08786 A47 1.90529 0.00411 0.00464 0.01063 0.01520 1.92049 A48 1.94878 -0.00527 -0.00884 -0.02060 -0.02991 1.91887 A49 1.80257 -0.00053 -0.00199 0.00104 -0.00078 1.80179 A50 2.07945 -0.00823 -0.01735 -0.06739 -0.08778 1.99167 A51 1.92338 0.00058 -0.00193 -0.01024 -0.01484 1.90855 A52 1.93492 0.00050 -0.00002 0.00195 0.00168 1.93660 A53 2.32306 0.00041 0.00092 0.00124 0.00207 2.32512 A54 2.02242 -0.00091 -0.00066 -0.00120 -0.00198 2.02044 A55 1.52964 -0.01524 -0.01352 -0.08078 -0.09581 1.43383 A56 1.91618 -0.00163 0.00371 -0.00550 -0.00192 1.91427 D1 0.10035 0.00141 -0.00034 -0.00721 -0.00912 0.09123 D2 -2.86170 -0.00357 -0.01485 -0.07783 -0.09320 -2.95490 D3 3.04120 0.00518 0.01309 0.05642 0.06751 3.10871 D4 0.07916 0.00021 -0.00142 -0.01420 -0.01657 0.06259 D5 -1.03381 0.00352 0.01020 0.01888 0.02962 -1.00419 D6 3.10664 0.00023 -0.00583 -0.00514 -0.01082 3.09582 D7 0.93002 0.00178 0.00109 0.01055 0.01157 0.94159 D8 0.88463 0.00370 0.00155 0.01232 0.01380 0.89843 D9 2.29065 0.00034 -0.00075 -0.03708 -0.03826 2.25239 D10 0.14791 -0.00295 -0.01678 -0.06111 -0.07870 0.06921 D11 -2.02871 -0.00140 -0.00986 -0.04541 -0.05631 -2.08502 D12 -2.07410 0.00052 -0.00940 -0.04365 -0.05408 -2.12818 D13 1.03411 -0.00310 -0.00442 -0.01153 -0.01622 1.01789 D14 3.08107 0.00064 0.00804 0.01752 0.02645 3.10752 D15 -1.04011 -0.00212 0.00146 0.00541 0.00840 -1.03172 D16 -1.01812 -0.00163 0.00477 0.02107 0.02284 -0.99528 D17 -2.27137 0.00124 0.00806 0.05216 0.05981 -2.21156 D18 -0.22441 0.00498 0.02052 0.08121 0.10249 -0.12193 D19 1.93759 0.00222 0.01394 0.06911 0.08443 2.02202 D20 1.95959 0.00271 0.01726 0.08476 0.09887 2.05846 D21 -1.30047 0.00503 0.01563 0.03971 0.05671 -1.24375 D22 0.84433 0.00324 0.00533 0.01035 0.01622 0.86054 D23 2.89815 0.00355 0.00765 0.01756 0.02576 2.92391 D24 2.91395 0.00060 -0.00026 0.01093 0.01154 2.92549 D25 -1.22444 -0.00119 -0.01055 -0.01844 -0.02896 -1.25340 D26 0.82939 -0.00088 -0.00824 -0.01122 -0.01942 0.80996 D27 0.80870 -0.00088 0.00701 0.00732 0.01565 0.82436 D28 2.95350 -0.00267 -0.00328 -0.02204 -0.02485 2.92865 D29 -1.27586 -0.00236 -0.00097 -0.01483 -0.01531 -1.29117 D30 1.27955 0.00083 -0.00363 -0.01691 -0.02016 1.25939 D31 -2.85884 -0.00095 -0.01393 -0.04627 -0.06066 -2.91950 D32 -0.80501 -0.00064 -0.01162 -0.03906 -0.05112 -0.85613 D33 0.88321 0.00143 -0.00092 0.00084 -0.00065 0.88256 D34 -1.09873 0.00257 0.00361 0.00474 0.00817 -1.09057 D35 -1.10946 0.00014 -0.00622 0.01668 0.01062 -1.09884 D36 -3.09140 0.00128 -0.00170 0.02058 0.01944 -3.07196 D37 3.06504 -0.00090 -0.00194 0.00073 -0.00059 3.06445 D38 1.08310 0.00025 0.00258 0.00463 0.00823 1.09132 D39 0.41495 -0.00300 -0.01040 -0.02721 -0.03885 0.37609 D40 2.55924 -0.00094 -0.00321 -0.02856 -0.03255 2.52669 D41 -1.68351 -0.00101 -0.00987 -0.03121 -0.04081 -1.72432 D42 -0.62900 -0.00082 -0.01073 -0.04210 -0.05098 -0.67998 D43 -1.69018 -0.00152 -0.00462 -0.00751 -0.01314 -1.70331 D44 0.45412 0.00054 0.00257 -0.00886 -0.00683 0.44729 D45 2.49455 0.00048 -0.00409 -0.01150 -0.01509 2.47946 D46 -2.73413 0.00067 -0.00496 -0.02240 -0.02526 -2.75938 D47 2.49182 -0.00148 -0.00359 0.00288 -0.00187 2.48995 D48 -1.64708 0.00058 0.00359 0.00153 0.00444 -1.64264 D49 0.39336 0.00051 -0.00307 -0.00111 -0.00382 0.38954 D50 1.44787 0.00070 -0.00393 -0.01201 -0.01399 1.43388 D51 0.68298 -0.00297 -0.00127 0.01043 0.00953 0.69251 D52 2.79410 0.00187 0.01361 0.04443 0.05847 2.85257 D53 -1.41372 0.00333 0.00964 0.03686 0.04606 -1.36766 D54 -1.52413 -0.00175 -0.00032 0.01992 0.01933 -1.50480 D55 0.58699 0.00309 0.01456 0.05392 0.06826 0.65526 D56 2.66236 0.00456 0.01059 0.04635 0.05585 2.71821 D57 2.69577 -0.00357 0.00251 0.03882 0.04131 2.73708 D58 -1.47629 0.00126 0.01739 0.07282 0.09024 -1.38605 D59 0.59907 0.00273 0.01342 0.06525 0.07783 0.67690 D60 0.79508 0.00357 0.01771 0.07581 0.09096 0.88604 D61 -2.39849 0.00350 0.00904 0.05829 0.06552 -2.33297 D62 2.34656 0.00923 0.02588 0.12934 0.15646 2.50302 D63 1.07370 -0.00146 -0.00577 -0.01104 -0.01612 1.05757 D64 -0.99997 0.00164 -0.00104 0.00729 0.00709 -0.99289 D65 3.13945 -0.00306 -0.00811 -0.02928 -0.03678 3.10267 D66 1.06578 0.00004 -0.00338 -0.01096 -0.01357 1.05221 D67 -1.07123 -0.00127 -0.00348 -0.01794 -0.02187 -1.09310 D68 3.13828 0.00182 0.00125 0.00039 0.00134 3.13963 D69 -2.03859 0.00521 0.00411 0.02310 0.02697 -2.01162 D70 0.04657 -0.00028 0.00247 0.00822 0.01077 0.05734 D71 2.54802 -0.00723 -0.01630 -0.06689 -0.08421 2.46380 D72 1.12441 0.00530 0.00463 0.01828 0.02292 1.14734 D73 -3.07362 -0.00019 0.00298 0.00340 0.00673 -3.06689 D74 -0.57217 -0.00714 -0.01579 -0.07171 -0.08826 -0.66043 D75 -0.04904 -0.00085 -0.00399 -0.01335 -0.01764 -0.06668 D76 3.07547 -0.00092 -0.00441 -0.00957 -0.01447 3.06100 D77 0.09469 -0.00069 -0.00052 -0.00734 -0.00874 0.08595 D78 2.17009 -0.00516 -0.00961 -0.02568 -0.03677 2.13332 D79 -1.97441 -0.01006 -0.02612 -0.08108 -0.10602 -2.08043 D80 -2.10168 0.00577 0.00884 0.01811 0.02767 -2.07401 D81 -0.02627 0.00130 -0.00024 -0.00023 -0.00036 -0.02664 D82 2.11241 -0.00361 -0.01676 -0.05563 -0.06961 2.04280 D83 1.68557 0.01495 0.02628 0.09622 0.12226 1.80783 D84 -2.52221 0.01048 0.01720 0.07788 0.09422 -2.42799 D85 -0.38353 0.00558 0.00068 0.02248 0.02498 -0.35855 D86 2.67547 0.00132 0.00471 -0.00456 0.00366 2.67913 D87 -1.20489 -0.00616 -0.01507 -0.08642 -0.09550 -1.30038 D88 2.04339 0.00013 -0.00201 -0.00421 -0.00643 2.03696 D89 -1.18387 0.00014 0.00136 0.02627 0.02729 -1.15658 D90 -0.00163 -0.00193 -0.00207 -0.00761 -0.00992 -0.01155 D91 3.05429 -0.00191 0.00130 0.02287 0.02380 3.07809 D92 -2.24121 0.00811 0.02214 0.07989 0.10328 -2.13793 D93 0.81471 0.00812 0.02550 0.11037 0.13700 0.95172 D94 0.03120 0.00181 0.00379 0.01310 0.01722 0.04841 D95 -3.04090 0.00174 0.00096 -0.01172 -0.01025 -3.05115 Item Value Threshold Converged? Maximum Force 0.030513 0.000450 NO RMS Force 0.005245 0.000300 NO Maximum Displacement 0.209976 0.001800 NO RMS Displacement 0.038557 0.001200 NO Predicted change in Energy=-1.676991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756646 0.456217 1.245706 2 6 0 0.592874 0.532193 1.303144 3 6 0 1.276567 -0.123066 0.114518 4 6 0 0.694670 0.643758 -1.098115 5 6 0 -0.773813 0.207318 -1.247137 6 6 0 -1.286854 -0.361692 0.092980 7 1 0 2.390337 -0.028184 0.147455 8 1 0 1.193844 0.924328 2.125636 9 1 0 -1.454507 0.830315 2.000400 10 1 0 0.774498 1.742005 -0.908229 11 1 0 1.276166 0.419003 -2.027801 12 1 0 -1.460052 1.022546 -1.593715 13 1 0 -0.786511 -0.579378 -2.058981 14 1 0 -2.407010 -0.419007 0.137764 15 6 0 -0.903064 -2.666296 1.277342 16 6 0 -0.641827 -1.836680 0.071613 17 6 0 0.887576 -1.671356 0.007325 18 6 0 1.366993 -2.409110 1.234773 19 1 0 -1.210706 -2.043436 -0.858252 20 1 0 1.357375 -2.120225 -0.901427 21 8 0 0.291351 -2.934034 1.953926 22 8 0 -1.907439 -3.152425 1.764464 23 8 0 2.473190 -2.664512 1.675222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352877 0.000000 3 C 2.397731 1.519748 0.000000 4 C 2.763148 2.406004 1.548258 0.000000 5 C 2.505298 2.911582 2.483409 1.539198 0.000000 6 C 1.509594 2.407676 2.574594 2.521125 1.543664 7 H 3.368131 2.209189 1.118289 2.208673 3.465861 8 H 2.190392 1.091526 2.269025 3.274212 3.970061 9 H 1.093856 2.183302 3.453151 3.775521 3.376088 10 H 2.938893 2.527212 2.185537 1.117397 2.206216 11 H 3.853513 3.402190 2.209834 1.119361 2.203783 12 H 2.979568 3.584235 3.423386 2.243195 1.120552 13 H 3.463280 3.800287 3.031272 2.147841 1.130550 14 H 2.171924 3.355920 3.695520 3.503895 2.231046 15 C 3.126104 3.531123 3.545557 4.376301 3.827187 16 C 2.578576 2.941549 2.572654 3.050747 2.436073 17 C 2.960341 2.573252 1.600002 2.572735 2.804159 18 C 3.566520 3.042236 2.547380 3.900563 4.193880 19 H 3.298647 3.815547 3.289473 3.302879 2.325512 20 H 3.964507 3.532693 2.242168 2.849117 3.174734 21 O 3.618518 3.539656 3.500802 4.719980 4.609715 22 O 3.823052 4.476694 4.694383 5.419993 4.652174 23 O 4.511682 3.727326 3.213511 4.668960 5.227870 6 7 8 9 10 6 C 0.000000 7 H 3.692686 0.000000 8 H 3.455344 2.500415 0.000000 9 H 2.255491 4.353533 2.652976 0.000000 10 H 3.110809 2.618964 3.169982 3.776210 0.000000 11 H 3.417056 2.484570 4.184874 4.883867 1.804286 12 H 2.188847 4.354446 4.570163 3.599257 2.445553 13 H 2.220060 3.906986 4.867644 4.348796 3.024864 14 H 1.122515 4.813250 4.326932 2.436695 3.985733 15 C 2.619391 4.368383 4.243726 3.612920 5.198467 16 C 1.610002 3.531349 3.900239 3.390211 3.971530 17 C 2.539824 2.231130 3.364315 3.964349 3.535825 18 C 3.540977 2.810391 3.454769 4.363591 4.709062 19 H 1.933625 4.247376 4.846965 4.060761 4.274705 20 H 3.327647 2.558085 4.296412 5.003296 3.905972 21 O 3.545532 4.014105 3.966224 4.149759 5.503699 22 O 3.311672 5.553960 5.135008 4.015349 6.188014 23 O 4.684486 3.048141 3.836584 5.267482 5.383044 11 12 13 14 15 11 H 0.000000 12 H 2.835416 0.000000 13 H 2.291806 1.798970 0.000000 14 H 4.354046 2.443936 2.734488 0.000000 15 C 5.019172 4.707522 3.936987 2.934416 0.000000 16 C 3.629648 3.408516 2.478139 2.264960 1.486704 17 C 2.943185 3.915584 2.874823 3.526995 2.410237 18 C 4.318664 5.269610 4.339852 4.405342 2.284977 19 H 3.689985 3.162804 1.940402 2.249880 2.245742 20 H 2.779027 4.277168 2.882775 4.259654 3.186662 21 O 5.297817 5.595328 4.775941 4.111564 1.398598 22 O 6.105056 5.376607 4.742971 3.219828 1.217529 23 O 4.965210 6.304819 5.377519 5.587703 3.399619 16 17 18 19 20 16 C 0.000000 17 C 1.539656 0.000000 18 C 2.390811 1.510215 0.000000 19 H 1.109514 2.300099 3.340510 0.000000 20 H 2.241431 1.117150 2.155666 2.569592 0.000000 21 O 2.370255 2.395640 1.396328 3.310239 3.154636 22 O 2.489719 3.618454 3.399264 2.931540 4.339518 23 O 3.600028 2.506474 1.217743 4.513903 2.860142 21 22 23 21 O 0.000000 22 O 2.217717 0.000000 23 O 2.216019 4.408621 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111860 0.694632 1.480153 2 6 0 1.056659 -0.657104 1.486397 3 6 0 1.101431 -1.260608 0.092334 4 6 0 2.436545 -0.728419 -0.483294 5 6 0 2.245972 0.775059 -0.752298 6 6 0 1.079907 1.313871 0.103782 7 1 0 1.090696 -2.378799 0.102518 8 1 0 0.904063 -1.303847 2.352345 9 1 0 1.065413 1.344210 2.359023 10 1 0 3.251812 -0.907776 0.259503 11 1 0 2.710275 -1.272343 -1.422542 12 1 0 3.162295 1.392519 -0.565938 13 1 0 2.022929 0.870458 -1.856514 14 1 0 1.080777 2.433824 0.179576 15 6 0 -1.519044 1.114856 -0.155172 16 6 0 -0.189939 0.801657 -0.743115 17 6 0 -0.116283 -0.735082 -0.802654 18 6 0 -1.428258 -1.168008 -0.192700 19 1 0 0.174118 1.401901 -1.602295 20 1 0 -0.034823 -1.148373 -1.837342 21 8 0 -2.186233 -0.062423 0.198309 22 8 0 -2.124155 2.149899 0.056730 23 8 0 -1.952193 -2.254587 -0.026156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949275 0.8598720 0.6520367 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2325525955 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.131577134096 A.U. after 13 cycles Convg = 0.2391D-08 -V/T = 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012044965 -0.016974277 -0.005697127 2 6 -0.008003533 -0.022178023 -0.008520830 3 6 -0.009725261 -0.009132136 -0.001972685 4 6 -0.007721330 -0.016351850 0.003136192 5 6 0.005621043 0.008637417 -0.001669711 6 6 0.013993693 -0.002182251 0.009722252 7 1 -0.002432780 -0.001918411 0.001520705 8 1 -0.000295060 0.004729926 -0.002082544 9 1 0.000360916 0.002175580 -0.001577798 10 1 -0.000632800 0.000177041 -0.000028246 11 1 -0.001780418 -0.001173103 0.001461938 12 1 0.006011601 0.001863983 0.002943197 13 1 -0.004370645 0.003546764 0.003319873 14 1 0.005103098 -0.002444461 -0.001929747 15 6 0.001976301 -0.000871772 -0.000834612 16 6 -0.015610985 0.059967889 -0.003397243 17 6 0.001968724 0.034405422 0.006974940 18 6 -0.001857262 -0.001275103 -0.003294716 19 1 0.008083000 -0.038621561 -0.005823889 20 1 -0.002466644 0.002888630 -0.000720243 21 8 0.000047967 -0.004104293 0.003079562 22 8 -0.005352875 -0.001724918 0.002710146 23 8 0.005038286 0.000559506 0.002680586 ------------------------------------------------------------------- Cartesian Forces: Max 0.059967889 RMS 0.011427050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027268123 RMS 0.004744560 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 Update second derivatives using D2CorX and points 9 10 DE= -2.05D-02 DEPred=-1.68D-02 R= 1.22D+00 SS= 1.41D+00 RLast= 6.56D-01 DXNew= 5.0454D+00 1.9686D+00 Trust test= 1.22D+00 RLast= 6.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00916 0.00944 0.01014 0.01212 0.01921 Eigenvalues --- 0.02137 0.02221 0.02422 0.02965 0.03080 Eigenvalues --- 0.03956 0.04280 0.04647 0.05039 0.05180 Eigenvalues --- 0.05253 0.05672 0.06420 0.06624 0.06780 Eigenvalues --- 0.06887 0.07469 0.07621 0.08070 0.08536 Eigenvalues --- 0.09137 0.09969 0.10332 0.11286 0.12369 Eigenvalues --- 0.15734 0.15912 0.16121 0.18001 0.19859 Eigenvalues --- 0.21731 0.24234 0.24982 0.25050 0.26951 Eigenvalues --- 0.29773 0.30905 0.31023 0.31069 0.31332 Eigenvalues --- 0.31476 0.32335 0.33627 0.33708 0.33741 Eigenvalues --- 0.33927 0.35906 0.37455 0.39106 0.42952 Eigenvalues --- 0.46095 0.46981 0.52634 0.60084 0.96942 Eigenvalues --- 1.025151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.84421095D-03 EMin= 9.16413016D-03 Quartic linear search produced a step of 1.23817. Iteration 1 RMS(Cart)= 0.04911959 RMS(Int)= 0.01040150 Iteration 2 RMS(Cart)= 0.00788423 RMS(Int)= 0.00373794 Iteration 3 RMS(Cart)= 0.00006182 RMS(Int)= 0.00373732 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00373732 Iteration 1 RMS(Cart)= 0.00021956 RMS(Int)= 0.00016845 Iteration 2 RMS(Cart)= 0.00009741 RMS(Int)= 0.00018789 Iteration 3 RMS(Cart)= 0.00004703 RMS(Int)= 0.00020920 Iteration 4 RMS(Cart)= 0.00002380 RMS(Int)= 0.00022204 Iteration 5 RMS(Cart)= 0.00001229 RMS(Int)= 0.00022906 Iteration 6 RMS(Cart)= 0.00000640 RMS(Int)= 0.00023279 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.00023475 Iteration 8 RMS(Cart)= 0.00000175 RMS(Int)= 0.00023578 Iteration 9 RMS(Cart)= 0.00000091 RMS(Int)= 0.00023632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55657 -0.01528 -0.00692 -0.01408 -0.01779 2.53878 R2 2.85272 -0.01528 -0.03195 -0.00973 -0.04185 2.81087 R3 2.06709 -0.00057 -0.00446 0.00489 0.00042 2.06751 R4 2.87191 -0.01829 -0.04096 -0.00687 -0.04506 2.82685 R5 2.06268 -0.00003 -0.00059 0.00546 0.00487 2.06755 R6 2.92578 -0.01030 -0.07117 0.02907 -0.03937 2.88641 R7 2.11326 -0.00254 -0.01286 0.00514 -0.00772 2.10554 R8 3.02357 -0.02727 0.00000 0.00000 0.00000 3.02357 R9 4.23708 -0.01141 0.21904 -0.02893 0.18727 4.42435 R10 2.90866 -0.01383 0.00786 -0.03812 -0.02944 2.87922 R11 2.11157 0.00012 0.00439 0.00740 0.01178 2.12336 R12 2.11529 -0.00190 -0.01208 0.00404 -0.00804 2.10725 R13 2.91710 -0.00234 -0.00235 -0.00962 -0.02301 2.89409 R14 2.11754 -0.00324 -0.00331 -0.00590 -0.00921 2.10833 R15 2.13643 -0.00480 -0.00752 -0.01046 -0.01798 2.11845 R16 4.39458 0.00444 0.27162 0.02944 0.30136 4.69594 R17 2.12125 -0.00504 -0.01226 -0.00955 -0.02181 2.09943 R18 3.04246 -0.02461 0.00000 0.00000 0.00000 3.04246 R19 3.65402 0.00282 0.24744 0.04560 0.29348 3.94750 R20 2.80946 0.00460 -0.00538 0.03229 0.02718 2.83665 R21 2.64297 0.00342 -0.01563 0.02283 0.00731 2.65028 R22 2.30080 0.00619 -0.00402 0.01107 0.00705 2.30785 R23 2.90953 -0.00426 -0.00117 -0.00103 -0.00636 2.90317 R24 2.09668 0.00525 -0.01359 0.00292 -0.00381 2.09286 R25 2.85389 0.00290 -0.00256 0.01592 0.01312 2.86701 R26 2.11111 0.00689 0.02340 0.00854 0.03429 2.14540 R27 2.63868 0.00445 -0.01432 0.02475 0.01027 2.64895 R28 2.30120 0.00543 -0.00374 0.00933 0.00559 2.30679 A1 1.99676 0.00237 0.01102 0.00374 0.01255 2.00931 A2 2.19926 -0.00127 -0.01473 0.00089 -0.01696 2.18230 A3 2.08066 -0.00081 0.01649 -0.00264 0.01085 2.09151 A4 1.97288 0.00108 0.02917 -0.00008 0.02839 2.00127 A5 2.21602 -0.00086 -0.01422 -0.00033 -0.02045 2.19558 A6 2.09042 0.00005 -0.00277 0.00357 -0.00494 2.08548 A7 1.80282 0.00321 0.01827 0.03168 0.04646 1.84928 A8 1.96973 0.00028 0.02962 -0.00909 0.01748 1.98721 A9 1.93934 -0.00467 -0.04569 -0.02450 -0.06701 1.87232 A10 2.42591 -0.00250 -0.09255 -0.01335 -0.10672 2.31920 A11 1.93410 0.00079 0.02354 0.01345 0.03701 1.97111 A12 1.91286 -0.00034 -0.01639 -0.01003 -0.02818 1.88467 A13 1.67078 -0.00139 0.00278 -0.01509 -0.01161 1.65917 A14 1.90309 0.00077 -0.00773 -0.00045 -0.00871 1.89438 A15 1.62385 -0.00015 0.03274 -0.00258 0.02963 1.65347 A16 1.86917 0.00325 0.03249 0.01529 0.04202 1.91119 A17 1.90376 -0.00142 -0.02038 0.00629 -0.00971 1.89405 A18 1.93458 -0.00034 0.01824 -0.00165 0.01562 1.95020 A19 1.94261 -0.00178 -0.04834 -0.00700 -0.05628 1.88633 A20 1.93722 -0.00090 0.00712 -0.01044 -0.00104 1.93618 A21 1.87693 0.00112 0.01087 -0.00237 0.00720 1.88414 A22 1.91511 -0.00347 0.01041 -0.00174 0.01126 1.92637 A23 1.99098 -0.00171 -0.02164 -0.01710 -0.03932 1.95166 A24 1.85204 0.00157 0.03646 0.01492 0.05378 1.90582 A25 2.02359 -0.00203 -0.07155 -0.03140 -0.10441 1.91919 A26 1.91043 0.00436 0.01164 -0.00267 0.00936 1.91979 A27 1.94247 -0.00067 -0.02011 -0.00594 -0.03440 1.90807 A28 1.85175 -0.00010 -0.01823 0.01326 -0.00148 1.85027 A29 2.26634 0.00372 0.09169 0.04923 0.14314 2.40948 A30 0.98182 -0.00061 -0.02462 -0.00736 -0.01341 0.96841 A31 1.92460 0.00115 -0.00982 0.02921 0.01971 1.94431 A32 1.92590 0.00208 0.03999 0.01262 0.05099 1.97689 A33 1.94528 -0.00452 -0.03742 -0.03392 -0.06760 1.87768 A34 2.55539 -0.00306 -0.08456 -0.04109 -0.12694 2.42844 A35 1.96612 -0.00124 0.02310 -0.02177 0.00035 1.96647 A36 1.76504 0.00210 0.00391 0.00732 0.00634 1.77138 A37 1.93216 0.00022 -0.02385 0.00486 -0.01853 1.91363 A38 1.58531 -0.00112 0.00687 0.00904 0.01688 1.60220 A39 1.92740 -0.00101 0.00827 -0.00453 0.00355 1.93095 A40 2.33538 0.00022 -0.00631 -0.00050 -0.00689 2.32848 A41 2.02030 0.00078 -0.00188 0.00458 0.00258 2.02288 A42 2.01536 -0.00325 -0.03692 0.01487 -0.02623 1.98914 A43 1.87565 -0.00184 0.00625 0.01189 0.01924 1.89488 A44 1.84245 0.00169 -0.00819 0.00180 -0.00657 1.83588 A45 2.07786 -0.00539 -0.03715 -0.02497 -0.06960 2.00826 A46 2.08786 -0.00179 -0.03985 -0.01849 -0.07454 2.01332 A47 1.92049 0.00234 0.01882 -0.01550 0.00135 1.92184 A48 1.91887 -0.00370 -0.03703 0.02282 -0.01363 1.90524 A49 1.80179 0.00071 -0.00097 0.00824 0.00851 1.81030 A50 1.99167 -0.00495 -0.10869 0.01394 -0.09956 1.89211 A51 1.90855 -0.00026 -0.01837 -0.00109 -0.02495 1.88360 A52 1.93660 0.00010 0.00208 -0.00245 -0.00138 1.93522 A53 2.32512 -0.00036 0.00256 -0.00431 -0.00152 2.32361 A54 2.02044 0.00025 -0.00246 0.00532 0.00310 2.02354 A55 1.43383 -0.01148 -0.11863 -0.01043 -0.13557 1.29826 A56 1.91427 -0.00151 -0.00237 0.00017 -0.00295 1.91132 D1 0.09123 0.00040 -0.01129 -0.00615 -0.02078 0.07045 D2 -2.95490 -0.00303 -0.11539 -0.04531 -0.16122 -3.11611 D3 3.10871 0.00311 0.08359 0.01267 0.09121 -3.08326 D4 0.06259 -0.00032 -0.02052 -0.02650 -0.04923 0.01336 D5 -1.00419 0.00143 0.03668 0.01389 0.05310 -0.95109 D6 3.09582 0.00072 -0.01340 0.01201 -0.00218 3.09364 D7 0.94159 0.00212 0.01433 0.02061 0.03428 0.97587 D8 0.89843 0.00369 0.01709 0.02724 0.04286 0.94129 D9 2.25239 -0.00103 -0.04737 -0.00377 -0.05045 2.20194 D10 0.06921 -0.00174 -0.09744 -0.00565 -0.10572 -0.03651 D11 -2.08502 -0.00033 -0.06972 0.00294 -0.06926 -2.15428 D12 -2.12818 0.00123 -0.06696 0.00957 -0.06069 -2.18887 D13 1.01789 -0.00264 -0.02009 -0.03394 -0.05624 0.96165 D14 3.10752 0.00044 0.03275 -0.00281 0.03100 3.13852 D15 -1.03172 -0.00186 0.01040 -0.02845 -0.01663 -1.04835 D16 -0.99528 -0.00269 0.02827 -0.04102 -0.01534 -1.01062 D17 -2.21156 0.00046 0.07406 0.00188 0.07352 -2.13804 D18 -0.12193 0.00354 0.12689 0.03301 0.16076 0.03883 D19 2.02202 0.00124 0.10454 0.00738 0.11313 2.13515 D20 2.05846 0.00041 0.12242 -0.00520 0.11441 2.17288 D21 -1.24375 0.00325 0.07022 0.04238 0.11719 -1.12657 D22 0.86054 0.00221 0.02008 0.04645 0.06827 0.92882 D23 2.92391 0.00250 0.03189 0.04646 0.08039 3.00430 D24 2.92549 0.00064 0.01429 0.02775 0.04431 2.96980 D25 -1.25340 -0.00040 -0.03586 0.03182 -0.00460 -1.25800 D26 0.80996 -0.00011 -0.02405 0.03183 0.00751 0.81748 D27 0.82436 -0.00060 0.01938 0.02628 0.05063 0.87498 D28 2.92865 -0.00164 -0.03076 0.03035 0.00171 2.93037 D29 -1.29117 -0.00135 -0.01895 0.03035 0.01383 -1.27733 D30 1.25939 0.00123 -0.02496 0.03460 0.01174 1.27114 D31 -2.91950 0.00019 -0.07510 0.03867 -0.03717 -2.95667 D32 -0.85613 0.00048 -0.06329 0.03867 -0.02505 -0.88118 D33 0.88256 0.00204 -0.00081 0.02911 0.02915 0.91172 D34 -1.09057 0.00195 0.01011 0.01518 0.02574 -1.06482 D35 -1.09884 0.00095 0.01315 0.01026 0.02428 -1.07456 D36 -3.07196 0.00086 0.02407 -0.00366 0.02087 -3.05110 D37 3.06445 -0.00029 -0.00073 0.00024 0.00173 3.06618 D38 1.09132 -0.00038 0.01019 -0.01368 -0.00168 1.08965 D39 0.37609 -0.00252 -0.04811 -0.03033 -0.08209 0.29400 D40 2.52669 -0.00070 -0.04030 -0.04750 -0.08952 2.43717 D41 -1.72432 -0.00075 -0.05053 -0.03101 -0.07962 -1.80393 D42 -0.67998 -0.00091 -0.06312 -0.03493 -0.09051 -0.77049 D43 -1.70331 -0.00178 -0.01626 -0.04344 -0.06289 -1.76620 D44 0.44729 0.00004 -0.00846 -0.06061 -0.07032 0.37696 D45 2.47946 -0.00001 -0.01868 -0.04412 -0.06041 2.41905 D46 -2.75938 -0.00018 -0.03127 -0.04804 -0.07131 -2.83069 D47 2.48995 -0.00141 -0.00231 -0.02882 -0.03537 2.45458 D48 -1.64264 0.00041 0.00550 -0.04599 -0.04280 -1.68544 D49 0.38954 0.00036 -0.00473 -0.02950 -0.03289 0.35665 D50 1.43388 0.00020 -0.01732 -0.03342 -0.04379 1.39009 D51 0.69251 -0.00185 0.01180 0.00053 0.01207 0.70459 D52 2.85257 0.00082 0.07239 0.02310 0.09603 2.94860 D53 -1.36766 0.00174 0.05703 0.02330 0.07814 -1.28952 D54 -1.50480 -0.00031 0.02393 0.02532 0.04770 -1.45710 D55 0.65526 0.00236 0.08452 0.04789 0.13166 0.78692 D56 2.71821 0.00328 0.06916 0.04810 0.11376 2.83198 D57 2.73708 -0.00248 0.05115 0.01422 0.06409 2.80117 D58 -1.38605 0.00019 0.11174 0.03680 0.14805 -1.23800 D59 0.67690 0.00111 0.09637 0.03700 0.13016 0.80706 D60 0.88604 0.00425 0.11262 0.04525 0.14841 1.03445 D61 -2.33297 0.00370 0.08112 0.05643 0.13401 -2.19896 D62 2.50302 0.00731 0.19373 0.08137 0.27790 2.78092 D63 1.05757 -0.00066 -0.01996 0.00734 -0.01151 1.04606 D64 -0.99289 0.00045 0.00877 -0.01222 -0.00064 -0.99353 D65 3.10267 -0.00011 -0.04554 0.03069 -0.01340 3.08927 D66 1.05221 0.00101 -0.01680 0.01113 -0.00253 1.04968 D67 -1.09310 -0.00030 -0.02707 0.01166 -0.01771 -1.11081 D68 3.13963 0.00082 0.00166 -0.00790 -0.00684 3.13279 D69 -2.01162 0.00289 0.03339 -0.04922 -0.01611 -2.02773 D70 0.05734 -0.00011 0.01334 -0.02456 -0.01157 0.04578 D71 2.46380 -0.00650 -0.10427 -0.07668 -0.18254 2.28126 D72 1.14734 0.00350 0.02838 -0.01409 0.01458 1.16192 D73 -3.06689 0.00050 0.00833 0.01057 0.01913 -3.04776 D74 -0.66043 -0.00589 -0.10928 -0.04155 -0.15185 -0.81228 D75 -0.06668 -0.00026 -0.02184 0.05182 0.02998 -0.03670 D76 3.06100 -0.00076 -0.01792 0.02364 0.00509 3.06609 D77 0.08595 -0.00053 -0.01082 -0.00802 -0.02302 0.06293 D78 2.13332 -0.00337 -0.04553 0.01574 -0.03366 2.09966 D79 -2.08043 -0.00577 -0.13127 0.02681 -0.10421 -2.18464 D80 -2.07401 0.00337 0.03426 -0.03309 0.00133 -2.07268 D81 -0.02664 0.00052 -0.00045 -0.00933 -0.00931 -0.03595 D82 2.04280 -0.00188 -0.08619 0.00174 -0.07987 1.96293 D83 1.80783 0.01163 0.15137 0.02264 0.17025 1.97807 D84 -2.42799 0.00878 0.11666 0.04640 0.15961 -2.26838 D85 -0.35855 0.00638 0.03093 0.05747 0.08905 -0.26950 D86 2.67913 0.00170 0.00453 0.01136 0.02277 2.70189 D87 -1.30038 -0.00450 -0.11824 -0.04045 -0.13768 -1.43807 D88 2.03696 0.00061 -0.00796 0.03749 0.02783 2.06479 D89 -1.15658 0.00037 0.03379 0.00093 0.03337 -1.12321 D90 -0.01155 -0.00079 -0.01228 0.04071 0.02800 0.01645 D91 3.07809 -0.00104 0.02947 0.00415 0.03354 3.11163 D92 -2.13793 0.00474 0.12788 0.02033 0.14943 -1.98850 D93 0.95172 0.00449 0.16963 -0.01622 0.15496 1.10668 D94 0.04841 0.00073 0.02132 -0.05831 -0.03662 0.01179 D95 -3.05115 0.00095 -0.01269 -0.02847 -0.04099 -3.09215 Item Value Threshold Converged? Maximum Force 0.017055 0.000450 NO RMS Force 0.003379 0.000300 NO Maximum Displacement 0.269056 0.001800 NO RMS Displacement 0.053247 0.001200 NO Predicted change in Energy=-1.421618D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747652 0.374301 1.259167 2 6 0 0.592402 0.459923 1.301836 3 6 0 1.292214 -0.101439 0.104814 4 6 0 0.695073 0.614810 -1.104908 5 6 0 -0.780077 0.255318 -1.231855 6 6 0 -1.297289 -0.344806 0.078792 7 1 0 2.402454 -0.020712 0.152824 8 1 0 1.178706 0.928425 2.097959 9 1 0 -1.427172 0.776452 2.016492 10 1 0 0.770622 1.723195 -0.936610 11 1 0 1.246691 0.371191 -2.042900 12 1 0 -1.399071 1.138478 -1.517533 13 1 0 -0.907605 -0.491877 -2.057781 14 1 0 -2.404014 -0.439738 0.098938 15 6 0 -0.905959 -2.632758 1.270884 16 6 0 -0.628971 -1.809194 0.046839 17 6 0 0.898425 -1.649112 0.006587 18 6 0 1.368280 -2.363054 1.260099 19 1 0 -1.091111 -2.185814 -0.886505 20 1 0 1.295305 -2.220602 -0.890508 21 8 0 0.283470 -2.907495 1.961318 22 8 0 -1.920431 -3.126461 1.738413 23 8 0 2.472722 -2.580751 1.732251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343464 0.000000 3 C 2.391634 1.495903 0.000000 4 C 2.779956 2.413907 1.527423 0.000000 5 C 2.494073 2.888798 2.491656 1.523619 0.000000 6 C 1.487448 2.390472 2.601044 2.508289 1.531487 7 H 3.362023 2.197164 1.114206 2.213804 3.481671 8 H 2.172897 1.094102 2.246359 3.254323 3.921424 9 H 1.094080 2.165548 3.438060 3.777987 3.352920 10 H 2.991005 2.576482 2.164697 1.123632 2.155574 11 H 3.857598 3.409286 2.199575 1.115106 2.186094 12 H 2.952690 3.517846 3.378227 2.197709 1.115678 13 H 3.431909 3.800391 3.109416 2.168248 1.121035 14 H 2.179983 3.351844 3.711681 3.487930 2.211625 15 C 3.011246 3.436673 3.549543 4.330634 3.823681 16 C 2.500296 2.866298 2.571136 2.992560 2.433126 17 C 2.893567 2.493862 1.600003 2.530241 2.824529 18 C 3.459810 2.927957 2.540742 3.861883 4.204896 19 H 3.357985 3.824000 3.317766 3.328912 2.484982 20 H 3.940596 3.533505 2.341266 2.906167 3.248677 21 O 3.510899 3.445266 3.512566 4.688048 4.618536 22 O 3.722959 4.400804 4.705368 5.377959 4.643203 23 O 4.396243 3.600911 3.192043 4.628296 5.235447 6 7 8 9 10 6 C 0.000000 7 H 3.714649 0.000000 8 H 3.439289 2.486357 0.000000 9 H 2.242492 4.332985 2.611577 0.000000 10 H 3.095792 2.625063 3.163353 3.800977 0.000000 11 H 3.389109 2.512087 4.178738 4.877749 1.810645 12 H 2.181454 4.311079 4.445317 3.552631 2.320977 13 H 2.176793 4.008149 4.862112 4.298640 2.996668 14 H 1.110972 4.824999 4.324794 2.471912 3.978562 15 C 2.609397 4.361013 4.208552 3.528499 5.163166 16 C 1.610001 3.521284 3.869025 3.346972 3.924769 17 C 2.554915 2.221525 3.331079 3.915543 3.504056 18 C 3.545994 2.789648 3.401732 4.271204 4.677623 19 H 2.088928 4.239442 4.874176 4.161171 4.330002 20 H 3.343605 2.674665 4.342914 4.984461 3.978813 21 O 3.551067 4.011765 3.941371 4.062118 5.484395 22 O 3.298523 5.554017 5.116251 3.943775 6.157652 23 O 4.684694 3.008874 3.757996 5.153714 5.342650 11 12 13 14 15 11 H 0.000000 12 H 2.804424 0.000000 13 H 2.320797 1.786467 0.000000 14 H 4.309608 2.472581 2.625528 0.000000 15 C 4.963747 4.716000 3.957700 2.902924 0.000000 16 C 3.555166 3.424775 2.498477 2.242521 1.501088 17 C 2.898847 3.920725 2.977004 3.518127 2.412842 18 C 4.289602 5.256824 4.437261 4.390631 2.290201 19 H 3.652513 3.397640 2.067604 2.396580 2.210966 20 H 2.836858 4.351578 3.033781 4.223202 3.112403 21 O 5.264156 5.594930 4.838081 4.096443 1.402468 22 O 6.046699 5.390984 4.730533 3.184370 1.221262 23 O 4.946603 6.275710 5.491297 5.570834 3.410432 16 17 18 19 20 16 C 0.000000 17 C 1.536290 0.000000 18 C 2.401619 1.517158 0.000000 19 H 1.107496 2.245867 3.269240 0.000000 20 H 2.179613 1.135295 2.156555 2.386673 0.000000 21 O 2.388313 2.404718 1.401763 3.243515 3.102989 22 O 2.502895 3.623221 3.409868 2.909086 4.251207 23 O 3.613366 2.514811 1.220701 4.440131 2.897392 21 22 23 21 O 0.000000 22 O 2.225940 0.000000 23 O 2.225322 4.426921 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001913 0.663258 1.470132 2 6 0 0.959708 -0.679279 1.443523 3 6 0 1.109791 -1.281695 0.082533 4 6 0 2.414090 -0.722694 -0.482570 5 6 0 2.284688 0.784379 -0.665336 6 6 0 1.095434 1.318714 0.138166 7 1 0 1.075939 -2.395370 0.076390 8 1 0 0.868504 -1.334092 2.315281 9 1 0 0.961801 1.275106 2.376247 10 1 0 3.235806 -0.914678 0.259369 11 1 0 2.694382 -1.217746 -1.441643 12 1 0 3.217310 1.319774 -0.368177 13 1 0 2.130387 1.011964 -1.752127 14 1 0 1.079520 2.428220 0.192943 15 6 0 -1.489852 1.123258 -0.156863 16 6 0 -0.147027 0.802628 -0.746170 17 6 0 -0.094046 -0.731151 -0.816180 18 6 0 -1.412163 -1.165159 -0.203013 19 1 0 0.088116 1.328946 -1.691814 20 1 0 -0.098183 -1.040558 -1.908492 21 8 0 -2.179769 -0.053183 0.170121 22 8 0 -2.090649 2.167389 0.043921 23 8 0 -1.928181 -2.256096 -0.019456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3000878 0.8786331 0.6587222 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.5712378421 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.146228182836 A.U. after 13 cycles Convg = 0.2930D-08 -V/T = 0.9969 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 -0.000313212 0.002319314 0.001710414 2 6 0.002559601 0.002612015 0.002419537 3 6 -0.006590548 -0.036823900 -0.008119841 4 6 -0.003241949 0.002607105 -0.001098188 5 6 -0.002815169 0.004478175 -0.001886052 6 6 0.016799620 -0.029316096 0.000816189 7 1 0.000088449 0.000838119 0.000025661 8 1 -0.000069319 -0.000157669 0.000488094 9 1 -0.000836264 -0.000678643 0.000745200 10 1 0.003267573 -0.000596898 -0.001147064 11 1 0.000997144 -0.001952606 -0.000144760 12 1 0.000889051 0.003727725 0.001495377 13 1 -0.001160783 0.000001864 -0.001592953 14 1 -0.002059279 -0.000208768 -0.000125524 15 6 0.001027367 -0.003432381 -0.000864854 16 6 -0.018243689 0.041949078 0.004048153 17 6 0.005707648 0.016523340 0.004069987 18 6 -0.001486450 -0.002640867 -0.001962368 19 1 0.003076198 -0.019618708 -0.002740138 20 1 0.002572738 0.015774888 0.006656943 21 8 -0.000358262 0.000672973 -0.002507411 22 8 0.002999954 0.002634242 -0.000205858 23 8 -0.002810419 0.001287701 -0.000080543 ------------------------------------------------------------------- Cartesian Forces: Max 0.041949078 RMS 0.009264345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020817563 RMS 0.002995291 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 10 11 DE= -1.47D-02 DEPred=-1.42D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 9.95D-01 DXNew= 5.0454D+00 2.9840D+00 Trust test= 1.03D+00 RLast= 9.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.00943 0.00996 0.01225 0.01977 Eigenvalues --- 0.02086 0.02219 0.02466 0.02946 0.03066 Eigenvalues --- 0.03922 0.04338 0.04711 0.05102 0.05147 Eigenvalues --- 0.05327 0.05914 0.06337 0.06579 0.06978 Eigenvalues --- 0.07045 0.07164 0.07756 0.08099 0.08789 Eigenvalues --- 0.09362 0.09779 0.10375 0.11064 0.12742 Eigenvalues --- 0.15159 0.15984 0.16080 0.18019 0.18987 Eigenvalues --- 0.21881 0.24727 0.24974 0.25080 0.27026 Eigenvalues --- 0.29800 0.30845 0.31012 0.31059 0.31232 Eigenvalues --- 0.31376 0.31843 0.33655 0.33707 0.33734 Eigenvalues --- 0.33918 0.35964 0.37818 0.39274 0.42953 Eigenvalues --- 0.46163 0.47174 0.53300 0.61782 0.96942 Eigenvalues --- 1.030921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11726537D-03 EMin= 8.81663434D-03 Quartic linear search produced a step of 0.14111. Iteration 1 RMS(Cart)= 0.02381856 RMS(Int)= 0.00079160 Iteration 2 RMS(Cart)= 0.00060971 RMS(Int)= 0.00059121 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00059121 Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00002279 Iteration 2 RMS(Cart)= 0.00001318 RMS(Int)= 0.00002542 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00002831 Iteration 4 RMS(Cart)= 0.00000322 RMS(Int)= 0.00003005 Iteration 5 RMS(Cart)= 0.00000166 RMS(Int)= 0.00003100 Iteration 6 RMS(Cart)= 0.00000086 RMS(Int)= 0.00003150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53878 -0.00062 -0.00251 0.00193 -0.00008 2.53870 R2 2.81087 0.00272 -0.00591 0.00575 -0.00004 2.81083 R3 2.06751 0.00079 0.00006 0.00202 0.00208 2.06960 R4 2.82685 0.00124 -0.00636 0.00342 -0.00265 2.82420 R5 2.06755 0.00025 0.00069 0.00069 0.00137 2.06893 R6 2.88641 0.00134 -0.00556 0.00456 -0.00077 2.88564 R7 2.10554 0.00015 -0.00109 -0.00014 -0.00122 2.10432 R8 3.02357 -0.01856 0.00000 0.00000 0.00000 3.02357 R9 4.42435 -0.01689 0.02643 -0.03023 -0.00412 4.42023 R10 2.87922 0.00088 -0.00415 0.00786 0.00379 2.88302 R11 2.12336 -0.00054 0.00166 -0.00150 0.00017 2.12352 R12 2.10725 0.00104 -0.00113 0.00326 0.00213 2.10937 R13 2.89409 0.00412 -0.00325 -0.00010 -0.00498 2.88911 R14 2.10833 0.00207 -0.00130 0.00749 0.00619 2.11452 R15 2.11845 0.00130 -0.00254 0.00511 0.00257 2.12102 R16 4.69594 0.00189 0.04253 0.03917 0.08163 4.77757 R17 2.09943 0.00207 -0.00308 0.00615 0.00307 2.10250 R18 3.04246 -0.02082 0.00000 0.00000 0.00000 3.04246 R19 3.94750 -0.00228 0.04141 0.03249 0.07415 4.02166 R20 2.83665 -0.00220 0.00384 -0.00399 -0.00004 2.83661 R21 2.65028 -0.00282 0.00103 -0.00814 -0.00710 2.64318 R22 2.30785 -0.00364 0.00100 -0.00371 -0.00272 2.30513 R23 2.90317 0.00211 -0.00090 0.00071 -0.00075 2.90242 R24 2.09286 0.00762 -0.00054 -0.00128 -0.00061 2.09225 R25 2.86701 -0.00270 0.00185 -0.00794 -0.00617 2.86084 R26 2.14540 0.00032 0.00484 -0.00018 0.00478 2.15017 R27 2.64895 -0.00212 0.00145 -0.00710 -0.00576 2.64319 R28 2.30679 -0.00280 0.00079 -0.00281 -0.00202 2.30477 A1 2.00931 -0.00009 0.00177 0.00169 0.00310 2.01241 A2 2.18230 0.00056 -0.00239 0.00059 -0.00201 2.18029 A3 2.09151 -0.00047 0.00153 -0.00235 -0.00103 2.09048 A4 2.00127 -0.00165 0.00401 -0.00239 0.00127 2.00254 A5 2.19558 0.00058 -0.00289 -0.00197 -0.00531 2.19026 A6 2.08548 0.00110 -0.00070 0.00465 0.00352 2.08900 A7 1.84928 0.00152 0.00656 0.00826 0.01446 1.86374 A8 1.98721 -0.00124 0.00247 -0.00368 -0.00160 1.98561 A9 1.87232 -0.00098 -0.00946 0.00171 -0.00726 1.86507 A10 2.31920 0.00116 -0.01506 0.01105 -0.00385 2.31535 A11 1.97111 -0.00072 0.00522 -0.00495 0.00041 1.97152 A12 1.88467 -0.00002 -0.00398 -0.00424 -0.00856 1.87611 A13 1.65917 0.00010 -0.00164 -0.00585 -0.00778 1.65139 A14 1.89438 0.00144 -0.00123 0.00305 0.00164 1.89603 A15 1.65347 -0.00094 0.00418 -0.00722 -0.00312 1.65035 A16 1.91119 -0.00035 0.00593 0.00397 0.00876 1.91995 A17 1.89405 -0.00110 -0.00137 -0.00859 -0.00925 1.88480 A18 1.95020 -0.00012 0.00220 -0.01547 -0.01346 1.93674 A19 1.88633 0.00197 -0.00794 0.02219 0.01412 1.90045 A20 1.93618 -0.00003 -0.00015 0.00248 0.00307 1.93926 A21 1.88414 -0.00032 0.00102 -0.00366 -0.00308 1.88106 A22 1.92637 -0.00170 0.00159 -0.00055 0.00104 1.92741 A23 1.95166 -0.00049 -0.00555 -0.00479 -0.01057 1.94109 A24 1.90582 -0.00043 0.00759 0.00868 0.01704 1.92286 A25 1.91919 -0.00028 -0.01473 -0.02825 -0.04311 1.87608 A26 1.91979 0.00267 0.00132 -0.00534 -0.00337 1.91642 A27 1.90807 -0.00005 -0.00485 -0.00335 -0.00970 1.89837 A28 1.85027 0.00006 -0.00021 0.00569 0.00572 1.85599 A29 2.40948 0.00077 0.02020 0.03431 0.05484 2.46432 A30 0.96841 0.00068 -0.00189 0.00953 0.01116 0.97957 A31 1.94431 0.00011 0.00278 -0.00122 0.00168 1.94600 A32 1.97689 -0.00051 0.00720 0.00166 0.00868 1.98557 A33 1.87768 -0.00024 -0.00954 -0.00207 -0.01105 1.86662 A34 2.42844 0.00178 -0.01791 -0.00970 -0.02778 2.40066 A35 1.96647 -0.00092 0.00005 -0.00201 -0.00202 1.96445 A36 1.77138 0.00146 0.00089 0.00547 0.00551 1.77689 A37 1.91363 0.00034 -0.00261 -0.00155 -0.00407 1.90956 A38 1.60220 -0.00121 0.00238 0.00589 0.00844 1.61063 A39 1.93095 0.00000 0.00050 0.00287 0.00323 1.93419 A40 2.32848 0.00054 -0.00097 0.00157 -0.00003 2.32845 A41 2.02288 -0.00054 0.00036 -0.00212 -0.00238 2.02050 A42 1.98914 -0.00145 -0.00370 0.00439 0.00022 1.98936 A43 1.89488 0.00022 0.00271 0.00542 0.00828 1.90317 A44 1.83588 -0.00013 -0.00093 -0.00373 -0.00477 1.83111 A45 2.00826 -0.00363 -0.00982 -0.01683 -0.02803 1.98022 A46 2.01332 -0.00134 -0.01052 -0.00789 -0.02095 1.99237 A47 1.92184 0.00245 0.00019 -0.00425 -0.00451 1.91733 A48 1.90524 -0.00117 -0.00192 0.01549 0.01379 1.91903 A49 1.81030 -0.00131 0.00120 -0.00073 0.00083 1.81113 A50 1.89211 0.00072 -0.01405 0.01862 0.00422 1.89633 A51 1.88360 -0.00055 -0.00352 -0.00372 -0.00763 1.87597 A52 1.93522 0.00084 -0.00019 0.00246 0.00191 1.93713 A53 2.32361 0.00018 -0.00021 0.00217 0.00156 2.32517 A54 2.02354 -0.00101 0.00044 -0.00273 -0.00268 2.02085 A55 1.29826 -0.00660 -0.01913 -0.01204 -0.03238 1.26589 A56 1.91132 0.00059 -0.00042 -0.00119 -0.00145 1.90987 D1 0.07045 -0.00020 -0.00293 -0.01298 -0.01623 0.05422 D2 -3.11611 0.00060 -0.02275 -0.00530 -0.02810 3.13898 D3 -3.08326 -0.00063 0.01287 -0.01928 -0.00686 -3.09013 D4 0.01336 0.00017 -0.00695 -0.01160 -0.01873 -0.00537 D5 -0.95109 -0.00157 0.00749 -0.00025 0.00773 -0.94336 D6 3.09364 0.00003 -0.00031 0.00216 0.00171 3.09536 D7 0.97587 0.00008 0.00484 0.00450 0.00910 0.98496 D8 0.94129 0.00102 0.00605 0.00003 0.00593 0.94722 D9 2.20194 -0.00117 -0.00712 0.00568 -0.00111 2.20083 D10 -0.03651 0.00043 -0.01492 0.00809 -0.00713 -0.04363 D11 -2.15428 0.00048 -0.00977 0.01043 0.00026 -2.15403 D12 -2.18887 0.00142 -0.00856 0.00596 -0.00291 -2.19177 D13 0.96165 0.00167 -0.00794 0.00369 -0.00482 0.95683 D14 3.13852 0.00106 0.00438 0.00105 0.00540 -3.13926 D15 -1.04835 0.00142 -0.00235 0.00380 0.00150 -1.04684 D16 -1.01062 -0.00102 -0.00216 -0.00445 -0.00647 -1.01709 D17 -2.13804 0.00094 0.01037 -0.00330 0.00654 -2.13150 D18 0.03883 0.00033 0.02269 -0.00593 0.01677 0.05560 D19 2.13515 0.00069 0.01596 -0.00318 0.01286 2.14801 D20 2.17288 -0.00175 0.01615 -0.01143 0.00490 2.17777 D21 -1.12657 -0.00104 0.01654 0.02310 0.04036 -1.08620 D22 0.92882 0.00050 0.00963 0.04706 0.05694 0.98575 D23 3.00430 -0.00067 0.01134 0.02771 0.03952 3.04382 D24 2.96980 -0.00009 0.00625 0.02502 0.03157 3.00136 D25 -1.25800 0.00145 -0.00065 0.04898 0.04814 -1.20986 D26 0.81748 0.00027 0.00106 0.02963 0.03072 0.84820 D27 0.87498 -0.00143 0.00714 0.02713 0.03503 0.91001 D28 2.93037 0.00011 0.00024 0.05110 0.05160 2.98197 D29 -1.27733 -0.00106 0.00195 0.03175 0.03418 -1.24315 D30 1.27114 0.00100 0.00166 0.03620 0.03833 1.30947 D31 -2.95667 0.00254 -0.00525 0.06016 0.05490 -2.90176 D32 -0.88118 0.00136 -0.00354 0.04081 0.03749 -0.84370 D33 0.91172 0.00163 0.00411 0.01199 0.01637 0.92809 D34 -1.06482 0.00253 0.00363 0.00665 0.01024 -1.05458 D35 -1.07456 0.00037 0.00343 0.00364 0.00732 -1.06724 D36 -3.05110 0.00127 0.00294 -0.00170 0.00119 -3.04990 D37 3.06618 0.00039 0.00024 0.01039 0.01102 3.07720 D38 1.08965 0.00129 -0.00024 0.00505 0.00490 1.09454 D39 0.29400 -0.00190 -0.01158 -0.03605 -0.04813 0.24588 D40 2.43717 -0.00003 -0.01263 -0.04666 -0.05901 2.37815 D41 -1.80393 -0.00052 -0.01123 -0.03706 -0.04764 -1.85158 D42 -0.77049 0.00007 -0.01277 -0.03023 -0.04178 -0.81227 D43 -1.76620 -0.00153 -0.00887 -0.04073 -0.05024 -1.81645 D44 0.37696 0.00034 -0.00992 -0.05134 -0.06113 0.31583 D45 2.41905 -0.00014 -0.00853 -0.04175 -0.04976 2.36929 D46 -2.83069 0.00045 -0.01006 -0.03491 -0.04390 -2.87459 D47 2.45458 -0.00231 -0.00499 -0.05122 -0.05701 2.39757 D48 -1.68544 -0.00044 -0.00604 -0.06183 -0.06790 -1.75334 D49 0.35665 -0.00093 -0.00464 -0.05223 -0.05653 0.30012 D50 1.39009 -0.00034 -0.00618 -0.04540 -0.05066 1.33943 D51 0.70459 0.00205 0.00170 0.02551 0.02707 0.73166 D52 2.94860 0.00068 0.01355 0.02508 0.03871 2.98731 D53 -1.28952 0.00152 0.01103 0.02552 0.03620 -1.25332 D54 -1.45710 0.00199 0.00673 0.03566 0.04204 -1.41506 D55 0.78692 0.00062 0.01858 0.03523 0.05367 0.84059 D56 2.83198 0.00146 0.01605 0.03566 0.05116 2.88314 D57 2.80117 0.00043 0.00904 0.03376 0.04259 2.84376 D58 -1.23800 -0.00094 0.02089 0.03333 0.05423 -1.18377 D59 0.80706 -0.00011 0.01837 0.03377 0.05172 0.85878 D60 1.03445 0.00271 0.02094 0.02863 0.04839 1.08284 D61 -2.19896 0.00276 0.01891 0.04780 0.06753 -2.13142 D62 2.78092 0.00252 0.03921 0.05964 0.09855 2.87947 D63 1.04606 -0.00053 -0.00162 0.01148 0.00998 1.05605 D64 -0.99353 0.00036 -0.00009 0.00987 0.01026 -0.98326 D65 3.08927 0.00017 -0.00189 0.01182 0.01005 3.09933 D66 1.04968 0.00106 -0.00036 0.01021 0.01033 1.06001 D67 -1.11081 0.00003 -0.00250 0.01171 0.00884 -1.10197 D68 3.13279 0.00092 -0.00097 0.01010 0.00912 -3.14128 D69 -2.02773 0.00083 -0.00227 -0.00020 -0.00248 -2.03021 D70 0.04578 0.00021 -0.00163 0.00644 0.00467 0.05044 D71 2.28126 -0.00423 -0.02576 -0.01891 -0.04472 2.23653 D72 1.16192 0.00087 0.00206 -0.06396 -0.06185 1.10007 D73 -3.04776 0.00025 0.00270 -0.05732 -0.05470 -3.10246 D74 -0.81228 -0.00420 -0.02143 -0.08266 -0.10409 -0.91637 D75 -0.03670 -0.00048 0.00423 -0.00620 -0.00189 -0.03858 D76 3.06609 -0.00048 0.00072 0.04537 0.04604 3.11213 D77 0.06293 -0.00064 -0.00325 -0.01377 -0.01771 0.04522 D78 2.09966 -0.00157 -0.00475 0.00185 -0.00336 2.09631 D79 -2.18464 -0.00252 -0.01471 0.00512 -0.00985 -2.19449 D80 -2.07268 0.00103 0.00019 -0.01974 -0.01967 -2.09235 D81 -0.03595 0.00010 -0.00131 -0.00411 -0.00531 -0.04126 D82 1.96293 -0.00085 -0.01127 -0.00085 -0.01180 1.95113 D83 1.97807 0.00688 0.02402 0.01107 0.03431 2.01239 D84 -2.26838 0.00594 0.02252 0.02670 0.04867 -2.21971 D85 -0.26950 0.00499 0.01257 0.02996 0.04218 -0.22732 D86 2.70189 0.00274 0.00321 0.00429 0.00771 2.70960 D87 -1.43807 -0.00174 -0.01943 -0.02230 -0.03869 -1.47676 D88 2.06479 0.00124 0.00393 0.00259 0.00629 2.07108 D89 -1.12321 0.00176 0.00471 0.05639 0.06097 -1.06225 D90 0.01645 -0.00037 0.00395 0.00082 0.00472 0.02117 D91 3.11163 0.00016 0.00473 0.05462 0.05940 -3.11215 D92 -1.98850 -0.00034 0.02109 -0.01835 0.00275 -1.98575 D93 1.10668 0.00019 0.02187 0.03545 0.05743 1.16412 D94 0.01179 0.00052 -0.00517 0.00322 -0.00194 0.00985 D95 -3.09215 0.00006 -0.00578 -0.04055 -0.04629 -3.13844 Item Value Threshold Converged? Maximum Force 0.009655 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.117792 0.001800 NO RMS Displacement 0.023830 0.001200 NO Predicted change in Energy=-1.969006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746856 0.358075 1.266224 2 6 0 0.592474 0.456329 1.302550 3 6 0 1.292781 -0.095458 0.103120 4 6 0 0.692630 0.600014 -1.116676 5 6 0 -0.793608 0.273121 -1.225185 6 6 0 -1.300739 -0.344731 0.078065 7 1 0 2.401848 -0.007858 0.151174 8 1 0 1.173111 0.939904 2.094805 9 1 0 -1.425120 0.748343 2.032432 10 1 0 0.812044 1.708707 -0.977802 11 1 0 1.236527 0.312690 -2.048124 12 1 0 -1.392250 1.186238 -1.469942 13 1 0 -0.969938 -0.453758 -2.062040 14 1 0 -2.407937 -0.452587 0.096718 15 6 0 -0.903138 -2.642198 1.249989 16 6 0 -0.621645 -1.803927 0.037031 17 6 0 0.905829 -1.645285 0.011940 18 6 0 1.363590 -2.366437 1.261847 19 1 0 -1.049256 -2.220394 -0.895458 20 1 0 1.316392 -2.216752 -0.882210 21 8 0 0.277162 -2.919876 1.947253 22 8 0 -1.924753 -3.102001 1.732539 23 8 0 2.457862 -2.543880 1.770362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343421 0.000000 3 C 2.391364 1.494500 0.000000 4 C 2.794435 2.425558 1.527012 0.000000 5 C 2.493295 2.888638 2.500653 1.525626 0.000000 6 C 1.487429 2.392764 2.605593 2.508679 1.528851 7 H 3.360295 2.194304 1.113558 2.213229 3.490595 8 H 2.170563 1.094830 2.247911 3.264965 3.915982 9 H 1.095183 2.165337 3.438202 3.797861 3.352120 10 H 3.047955 2.610875 2.157432 1.123720 2.168000 11 H 3.862741 3.415033 2.190343 1.116232 2.190945 12 H 2.930698 3.486920 3.365511 2.194352 1.118956 13 H 3.433101 3.819667 3.152173 2.183639 1.122396 14 H 2.187260 3.358962 3.717915 3.491963 2.209103 15 C 3.004384 3.441001 3.552922 4.319666 3.825908 16 C 2.490150 2.860836 2.566761 2.972759 2.436574 17 C 2.884102 2.486090 1.600003 2.522022 2.845847 18 C 3.446298 2.926480 2.550491 3.861009 4.219727 19 H 3.378286 3.832931 3.316270 3.322319 2.528180 20 H 3.937321 3.527406 2.339085 2.894517 3.281646 21 O 3.501053 3.451640 3.522732 4.685072 4.626677 22 O 3.684700 4.379844 4.695405 5.354777 4.628074 23 O 4.352667 3.563674 3.183061 4.618994 5.242218 6 7 8 9 10 6 C 0.000000 7 H 3.718600 0.000000 8 H 3.440561 2.487117 0.000000 9 H 2.242729 4.330895 2.606029 0.000000 10 H 3.129748 2.597819 3.187843 3.871525 0.000000 11 H 3.374997 2.509509 4.190618 4.891328 1.809596 12 H 2.179121 4.295238 4.398770 3.529796 2.318208 13 H 2.168264 4.057843 4.879991 4.291496 3.004545 14 H 1.112594 4.830609 4.330737 2.480958 4.024185 15 C 2.609568 4.366930 4.225633 3.518586 5.180278 16 C 1.610002 3.518580 3.870942 3.337856 3.927334 17 C 2.562178 2.222302 3.330610 3.904505 3.498235 18 C 3.547856 2.806148 3.414965 4.251183 4.682631 19 H 2.128169 4.230942 4.885496 4.186552 4.348454 20 H 3.357971 2.669327 4.341384 4.980242 3.958881 21 O 3.551761 4.027411 3.965147 4.044854 5.501439 22 O 3.275547 5.549226 5.105388 3.894190 6.162704 23 O 4.671959 3.009371 3.727277 5.097544 5.324060 11 12 13 14 15 11 H 0.000000 12 H 2.829815 0.000000 13 H 2.335835 1.794022 0.000000 14 H 4.297454 2.484309 2.593854 0.000000 15 C 4.918036 4.721671 3.970298 2.896351 0.000000 16 C 3.504390 3.435970 2.519993 2.240651 1.501067 17 C 2.861275 3.936327 3.039677 3.522890 2.408103 18 C 4.260256 5.261067 4.489089 4.386885 2.283471 19 H 3.601382 3.471717 2.118539 2.440403 2.191396 20 H 2.786362 4.388909 3.118887 4.235706 3.107023 21 O 5.228088 5.596814 4.869438 4.089223 1.398710 22 O 5.995600 5.378516 4.724796 3.150995 1.219824 23 O 4.922650 6.263922 5.550291 5.554330 3.402466 16 17 18 19 20 16 C 0.000000 17 C 1.535895 0.000000 18 C 2.399532 1.513893 0.000000 19 H 1.107173 2.230802 3.239926 0.000000 20 H 2.184357 1.137823 2.149793 2.365688 0.000000 21 O 2.387916 2.401091 1.398714 3.213980 3.095196 22 O 2.501566 3.618657 3.402324 2.906905 4.257417 23 O 3.610447 2.511638 1.219633 4.417139 2.906218 21 22 23 21 O 0.000000 22 O 2.219843 0.000000 23 O 2.219936 4.418172 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977726 0.648813 1.473940 2 6 0 0.947264 -0.693794 1.438477 3 6 0 1.110578 -1.287294 0.076634 4 6 0 2.406586 -0.720705 -0.498785 5 6 0 2.298028 0.794851 -0.636036 6 6 0 1.095497 1.317212 0.150377 7 1 0 1.080509 -2.400392 0.065619 8 1 0 0.866663 -1.351038 2.310363 9 1 0 0.920459 1.253356 2.385352 10 1 0 3.238830 -0.962497 0.216514 11 1 0 2.650273 -1.196696 -1.478594 12 1 0 3.231108 1.301327 -0.282616 13 1 0 2.174425 1.077893 -1.715101 14 1 0 1.071524 2.428185 0.205420 15 6 0 -1.486089 1.124258 -0.178300 16 6 0 -0.135959 0.799345 -0.748198 17 6 0 -0.095093 -0.734411 -0.818176 18 6 0 -1.419391 -1.157873 -0.219188 19 1 0 0.067826 1.302483 -1.713162 20 1 0 -0.098267 -1.049005 -1.911639 21 8 0 -2.184930 -0.044305 0.141810 22 8 0 -2.065582 2.170823 0.060157 23 8 0 -1.924268 -2.244771 0.007205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3018219 0.8819564 0.6607987 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8310626047 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.148924263334 A.U. after 13 cycles Convg = 0.2583D-08 -V/T = 0.9969 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 -0.001735876 0.004234898 0.001934627 2 6 0.001700629 0.004875491 0.001743256 3 6 -0.007043359 -0.039319045 -0.006933987 4 6 -0.002112954 0.002302545 -0.000974149 5 6 -0.002116641 0.006198755 -0.001871741 6 6 0.017149434 -0.033548290 0.000888905 7 1 0.000542621 0.000936750 -0.000141128 8 1 0.000109035 -0.001140207 0.000393668 9 1 -0.000455594 -0.000960356 0.000271392 10 1 0.001433083 -0.000826009 -0.001531843 11 1 -0.000072030 -0.001638745 -0.000311929 12 1 0.001572990 0.001634574 0.001335420 13 1 0.000396170 0.001322374 -0.000998765 14 1 -0.000958753 0.000315328 0.000420414 15 6 -0.001364361 0.002780437 0.001815772 16 6 -0.017205741 0.036275110 0.001665439 17 6 0.006886423 0.016166004 -0.000315851 18 6 -0.000054886 0.003009919 0.000659361 19 1 0.001281873 -0.014413937 -0.003545958 20 1 0.001407005 0.016390551 0.007142554 21 8 0.000470380 -0.002823099 -0.001088723 22 8 -0.000539279 -0.000826673 -0.000259710 23 8 0.000709834 -0.000946374 -0.000297025 ------------------------------------------------------------------- Cartesian Forces: Max 0.039319045 RMS 0.009088779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021303046 RMS 0.002937121 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 11 12 DE= -2.70D-03 DEPred=-1.97D-03 R= 1.37D+00 SS= 1.41D+00 RLast= 3.99D-01 DXNew= 5.0454D+00 1.1972D+00 Trust test= 1.37D+00 RLast= 3.99D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.00940 0.01141 0.01440 0.02031 Eigenvalues --- 0.02173 0.02232 0.02494 0.02938 0.03043 Eigenvalues --- 0.03887 0.04259 0.04719 0.04960 0.05117 Eigenvalues --- 0.05378 0.05918 0.06179 0.06607 0.06998 Eigenvalues --- 0.07061 0.07111 0.07722 0.08145 0.08751 Eigenvalues --- 0.09378 0.09508 0.09773 0.10826 0.12372 Eigenvalues --- 0.14905 0.15957 0.16068 0.17621 0.18602 Eigenvalues --- 0.21862 0.24861 0.25005 0.25195 0.27223 Eigenvalues --- 0.29820 0.30010 0.31000 0.31039 0.31086 Eigenvalues --- 0.31355 0.31954 0.33260 0.33707 0.33733 Eigenvalues --- 0.33898 0.34168 0.36399 0.39767 0.42959 Eigenvalues --- 0.46570 0.47190 0.53459 0.60911 0.96944 Eigenvalues --- 1.046601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.34955992D-03 EMin= 4.64510227D-03 Quartic linear search produced a step of 1.05864. Iteration 1 RMS(Cart)= 0.04918805 RMS(Int)= 0.00252042 Iteration 2 RMS(Cart)= 0.00257380 RMS(Int)= 0.00124133 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00124131 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124131 Iteration 1 RMS(Cart)= 0.00007312 RMS(Int)= 0.00004304 Iteration 2 RMS(Cart)= 0.00002700 RMS(Int)= 0.00004781 Iteration 3 RMS(Cart)= 0.00001100 RMS(Int)= 0.00005228 Iteration 4 RMS(Cart)= 0.00000497 RMS(Int)= 0.00005467 Iteration 5 RMS(Cart)= 0.00000242 RMS(Int)= 0.00005588 Iteration 6 RMS(Cart)= 0.00000122 RMS(Int)= 0.00005649 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00005680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53870 -0.00052 -0.00009 0.00268 0.00307 2.54177 R2 2.81083 0.00266 -0.00004 0.00670 0.00686 2.81770 R3 2.06960 0.00013 0.00221 0.00005 0.00225 2.07185 R4 2.82420 0.00170 -0.00281 0.00425 0.00165 2.82584 R5 2.06893 -0.00016 0.00146 -0.00096 0.00050 2.06943 R6 2.88564 0.00146 -0.00082 0.00435 0.00387 2.88951 R7 2.10432 0.00061 -0.00130 0.00097 -0.00032 2.10400 R8 3.02357 -0.01884 0.00000 0.00000 0.00000 3.02357 R9 4.42023 -0.01703 -0.00436 -0.05599 -0.06083 4.35940 R10 2.88302 -0.00157 0.00401 -0.00517 -0.00068 2.88233 R11 2.12352 -0.00085 0.00018 -0.00485 -0.00467 2.11885 R12 2.10937 0.00065 0.00225 0.00251 0.00476 2.11413 R13 2.88911 0.00464 -0.00527 0.00251 -0.00536 2.88375 R14 2.11452 0.00020 0.00656 0.00113 0.00769 2.12221 R15 2.12102 -0.00017 0.00272 -0.00175 0.00097 2.12199 R16 4.77757 0.00112 0.08642 0.06524 0.15037 4.92794 R17 2.10250 0.00093 0.00325 0.00308 0.00633 2.10882 R18 3.04246 -0.02130 0.00000 0.00000 0.00000 3.04246 R19 4.02166 -0.00345 0.07850 0.05058 0.13019 4.15184 R20 2.83661 0.00013 -0.00004 0.00379 0.00396 2.84056 R21 2.64318 0.00141 -0.00752 0.00272 -0.00473 2.63844 R22 2.30513 0.00066 -0.00288 0.00098 -0.00190 2.30324 R23 2.90242 0.00361 -0.00079 0.00217 0.00040 2.90282 R24 2.09225 0.00865 -0.00065 0.00529 0.00732 2.09957 R25 2.86084 -0.00032 -0.00653 -0.00364 -0.01034 2.85050 R26 2.15017 -0.00056 0.00506 -0.00911 -0.00417 2.14601 R27 2.64319 0.00166 -0.00610 0.00257 -0.00369 2.63949 R28 2.30477 0.00065 -0.00214 0.00108 -0.00106 2.30371 A1 2.01241 -0.00063 0.00328 -0.00167 0.00095 2.01336 A2 2.18029 0.00088 -0.00213 0.00477 0.00295 2.18324 A3 2.09048 -0.00024 -0.00109 -0.00313 -0.00390 2.08658 A4 2.00254 -0.00146 0.00135 -0.00153 -0.00086 2.00168 A5 2.19026 0.00090 -0.00562 0.00005 -0.00530 2.18497 A6 2.08900 0.00062 0.00373 0.00251 0.00654 2.09555 A7 1.86374 0.00081 0.01531 0.00705 0.02205 1.88579 A8 1.98561 -0.00103 -0.00169 -0.00242 -0.00416 1.98145 A9 1.86507 -0.00036 -0.00768 0.00617 -0.00046 1.86461 A10 2.31535 0.00140 -0.00408 0.01938 0.01591 2.33125 A11 1.97152 -0.00074 0.00043 -0.00633 -0.00495 1.96656 A12 1.87611 0.00028 -0.00907 -0.00712 -0.01787 1.85824 A13 1.65139 0.00023 -0.00823 -0.01254 -0.02174 1.62965 A14 1.89603 0.00110 0.00174 0.00293 0.00452 1.90055 A15 1.65035 -0.00078 -0.00331 -0.00914 -0.01281 1.63753 A16 1.91995 -0.00022 0.00928 0.00576 0.01204 1.93200 A17 1.88480 -0.00041 -0.00979 -0.00238 -0.01065 1.87415 A18 1.93674 0.00037 -0.01425 -0.00923 -0.02385 1.91290 A19 1.90045 0.00110 0.01495 0.01157 0.02628 1.92673 A20 1.93926 -0.00064 0.00326 -0.00359 0.00189 1.94115 A21 1.88106 -0.00018 -0.00326 -0.00184 -0.00620 1.87486 A22 1.92741 -0.00129 0.00111 0.00215 0.00179 1.92921 A23 1.94109 -0.00034 -0.01119 -0.01065 -0.02244 1.91865 A24 1.92286 -0.00124 0.01804 -0.00262 0.01785 1.94071 A25 1.87608 0.00023 -0.04564 -0.03922 -0.08515 1.79092 A26 1.91642 0.00253 -0.00357 0.00198 0.00164 1.91806 A27 1.89837 0.00047 -0.01027 0.00217 -0.01089 1.88747 A28 1.85599 -0.00004 0.00606 0.00737 0.01257 1.86856 A29 2.46432 0.00009 0.05805 0.05066 0.10904 2.57336 A30 0.97957 0.00090 0.01181 0.02075 0.03838 1.01795 A31 1.94600 -0.00054 0.00178 -0.00928 -0.00749 1.93850 A32 1.98557 -0.00093 0.00919 -0.00311 0.00598 1.99155 A33 1.86662 0.00058 -0.01170 0.00530 -0.00521 1.86142 A34 2.40066 0.00286 -0.02941 -0.00479 -0.03401 2.36665 A35 1.96445 -0.00048 -0.00214 0.00117 -0.00032 1.96413 A36 1.77689 0.00161 0.00583 0.01004 0.01374 1.79062 A37 1.90956 0.00013 -0.00431 -0.00224 -0.00632 1.90323 A38 1.61063 -0.00134 0.00893 0.01008 0.01920 1.62983 A39 1.93419 -0.00094 0.00342 -0.00048 0.00056 1.93475 A40 2.32845 0.00031 -0.00003 -0.00047 -0.00142 2.32704 A41 2.02050 0.00064 -0.00252 0.00223 -0.00120 2.01930 A42 1.98936 -0.00213 0.00024 -0.00281 -0.00269 1.98667 A43 1.90317 0.00012 0.00877 0.00307 0.01183 1.91499 A44 1.83111 0.00056 -0.00505 -0.00107 -0.00685 1.82426 A45 1.98022 -0.00276 -0.02968 -0.01492 -0.04619 1.93403 A46 1.99237 -0.00173 -0.02218 -0.01443 -0.04040 1.95196 A47 1.91733 0.00191 -0.00477 -0.00408 -0.00961 1.90772 A48 1.91903 -0.00175 0.01460 0.01829 0.03378 1.95282 A49 1.81113 -0.00041 0.00088 0.00380 0.00466 1.81579 A50 1.89633 0.00006 0.00447 0.02103 0.02483 1.92116 A51 1.87597 -0.00021 -0.00808 0.00269 -0.00545 1.87052 A52 1.93713 -0.00014 0.00202 -0.00231 -0.00300 1.93413 A53 2.32517 0.00003 0.00166 0.00189 0.00311 2.32828 A54 2.02085 0.00012 -0.00284 0.00128 -0.00199 2.01886 A55 1.26589 -0.00604 -0.03427 -0.01877 -0.05530 1.21058 A56 1.90987 0.00095 -0.00153 0.00344 -0.00007 1.90980 D1 0.05422 -0.00011 -0.01718 -0.01798 -0.03548 0.01874 D2 3.13898 0.00105 -0.02974 0.00344 -0.02668 3.11230 D3 -3.09013 -0.00081 -0.00727 -0.02650 -0.03385 -3.12397 D4 -0.00537 0.00036 -0.01982 -0.00509 -0.02504 -0.03041 D5 -0.94336 -0.00193 0.00819 -0.00438 0.00491 -0.93845 D6 3.09536 0.00001 0.00181 0.00480 0.00684 3.10219 D7 0.98496 0.00001 0.00963 0.00585 0.01472 0.99968 D8 0.94722 0.00053 0.00628 -0.00378 0.00262 0.94984 D9 2.20083 -0.00128 -0.00117 0.00365 0.00336 2.20419 D10 -0.04363 0.00066 -0.00754 0.01283 0.00528 -0.03835 D11 -2.15403 0.00066 0.00027 0.01388 0.01316 -2.14086 D12 -2.19177 0.00118 -0.00308 0.00426 0.00107 -2.19070 D13 0.95683 0.00192 -0.00510 0.00736 0.00111 0.95794 D14 -3.13926 0.00087 0.00572 0.00287 0.00859 -3.13066 D15 -1.04684 0.00139 0.00159 0.00928 0.01141 -1.03543 D16 -1.01709 -0.00036 -0.00685 0.00471 -0.00224 -1.01933 D17 -2.13150 0.00082 0.00693 -0.01263 -0.00680 -2.13830 D18 0.05560 -0.00023 0.01775 -0.01712 0.00068 0.05628 D19 2.14801 0.00028 0.01362 -0.01071 0.00350 2.15151 D20 2.17777 -0.00146 0.00518 -0.01528 -0.01016 2.16761 D21 -1.08620 -0.00134 0.04273 0.03403 0.07809 -1.00811 D22 0.98575 -0.00038 0.06027 0.04986 0.11045 1.09621 D23 3.04382 -0.00063 0.04183 0.04092 0.08379 3.12761 D24 3.00136 -0.00013 0.03342 0.03620 0.07039 3.07175 D25 -1.20986 0.00084 0.05096 0.05203 0.10275 -1.10711 D26 0.84820 0.00059 0.03252 0.04309 0.07609 0.92429 D27 0.91001 -0.00124 0.03708 0.04115 0.07946 0.98947 D28 2.98197 -0.00027 0.05463 0.05698 0.11182 3.09379 D29 -1.24315 -0.00052 0.03619 0.04805 0.08516 -1.15799 D30 1.30947 0.00073 0.04058 0.05251 0.09432 1.40378 D31 -2.90176 0.00169 0.05812 0.06835 0.12668 -2.77508 D32 -0.84370 0.00144 0.03968 0.05941 0.10002 -0.74368 D33 0.92809 0.00128 0.01733 0.01335 0.03083 0.95892 D34 -1.05458 0.00169 0.01085 0.00094 0.01180 -1.04277 D35 -1.06724 0.00039 0.00775 0.00564 0.01422 -1.05303 D36 -3.04990 0.00080 0.00126 -0.00677 -0.00481 -3.05472 D37 3.07720 0.00047 0.01167 0.01584 0.02817 3.10537 D38 1.09454 0.00088 0.00518 0.00343 0.00914 1.10368 D39 0.24588 -0.00179 -0.05095 -0.05669 -0.10842 0.13746 D40 2.37815 0.00030 -0.06248 -0.05997 -0.12024 2.25791 D41 -1.85158 -0.00075 -0.05044 -0.05908 -0.10758 -1.95915 D42 -0.81227 0.00010 -0.04423 -0.04659 -0.08860 -0.90087 D43 -1.81645 -0.00182 -0.05319 -0.06405 -0.11883 -1.93527 D44 0.31583 0.00027 -0.06472 -0.06733 -0.13065 0.18518 D45 2.36929 -0.00078 -0.05268 -0.06644 -0.11799 2.25130 D46 -2.87459 0.00007 -0.04647 -0.05395 -0.09901 -2.97360 D47 2.39757 -0.00191 -0.06035 -0.06688 -0.12911 2.26847 D48 -1.75334 0.00017 -0.07188 -0.07016 -0.14093 -1.89427 D49 0.30012 -0.00087 -0.05984 -0.06927 -0.12827 0.17185 D50 1.33943 -0.00003 -0.05363 -0.05678 -0.10929 1.23014 D51 0.73166 0.00274 0.02866 0.04585 0.07430 0.80595 D52 2.98731 0.00059 0.04098 0.03460 0.07583 3.06314 D53 -1.25332 0.00145 0.03832 0.03825 0.07618 -1.17714 D54 -1.41506 0.00233 0.04450 0.05649 0.10021 -1.31486 D55 0.84059 0.00017 0.05682 0.04525 0.10174 0.94234 D56 2.88314 0.00104 0.05417 0.04890 0.10209 2.98523 D57 2.84376 0.00071 0.04509 0.04534 0.09044 2.93420 D58 -1.18377 -0.00144 0.05741 0.03409 0.09198 -1.09180 D59 0.85878 -0.00058 0.05475 0.03774 0.09232 0.95110 D60 1.08284 0.00280 0.05123 0.04452 0.09361 1.17646 D61 -2.13142 0.00249 0.07149 0.05956 0.13626 -1.99517 D62 2.87947 0.00130 0.10433 0.06902 0.16961 3.04908 D63 1.05605 -0.00041 0.01057 0.01351 0.02423 1.08028 D64 -0.98326 0.00010 0.01086 0.01451 0.02653 -0.95673 D65 3.09933 -0.00007 0.01064 0.00974 0.01996 3.11928 D66 1.06001 0.00044 0.01094 0.01073 0.02226 1.08227 D67 -1.10197 0.00028 0.00936 0.01533 0.02396 -1.07801 D68 -3.14128 0.00079 0.00965 0.01632 0.02625 -3.11503 D69 -2.03021 0.00011 -0.00263 -0.07530 -0.07759 -2.10780 D70 0.05044 -0.00054 0.00494 -0.07379 -0.06909 -0.01865 D71 2.23653 -0.00406 -0.04735 -0.10219 -0.14971 2.08683 D72 1.10007 0.00184 -0.06547 0.07356 0.00844 1.10851 D73 -3.10246 0.00119 -0.05791 0.07507 0.01694 -3.08552 D74 -0.91637 -0.00234 -0.11020 0.04666 -0.06367 -0.98004 D75 -0.03858 0.00066 -0.00200 0.11954 0.11770 0.07911 D76 3.11213 -0.00073 0.04874 -0.00052 0.04827 -3.12278 D77 0.04522 -0.00059 -0.01875 -0.02013 -0.03988 0.00534 D78 2.09631 -0.00196 -0.00355 0.00123 -0.00264 2.09367 D79 -2.19449 -0.00237 -0.01042 0.01494 0.00415 -2.19034 D80 -2.09235 0.00153 -0.02082 -0.01783 -0.03901 -2.13135 D81 -0.04126 0.00017 -0.00562 0.00354 -0.00177 -0.04303 D82 1.95113 -0.00024 -0.01249 0.01725 0.00502 1.95615 D83 2.01239 0.00572 0.03633 0.01105 0.04595 2.05834 D84 -2.21971 0.00435 0.05153 0.03241 0.08319 -2.13652 D85 -0.22732 0.00394 0.04466 0.04612 0.08997 -0.13734 D86 2.70960 0.00191 0.00816 -0.00097 0.00748 2.71708 D87 -1.47676 -0.00078 -0.04096 -0.02490 -0.06146 -1.53822 D88 2.07108 0.00136 0.00666 0.07337 0.07970 2.15078 D89 -1.06225 0.00024 0.06454 -0.06406 0.00029 -1.06196 D90 0.02117 0.00019 0.00500 0.06757 0.07215 0.09332 D91 -3.11215 -0.00094 0.06289 -0.06987 -0.00726 -3.11941 D92 -1.98575 0.00039 0.00292 0.04096 0.04422 -1.94153 D93 1.16412 -0.00073 0.06080 -0.09647 -0.03519 1.12892 D94 0.00985 -0.00054 -0.00205 -0.11723 -0.11904 -0.10919 D95 -3.13844 0.00037 -0.04901 -0.00600 -0.05501 3.08973 Item Value Threshold Converged? Maximum Force 0.009689 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.268238 0.001800 NO RMS Displacement 0.049410 0.001200 NO Predicted change in Energy=-3.683632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751841 0.361580 1.277039 2 6 0 0.586968 0.488942 1.299761 3 6 0 1.288391 -0.075175 0.105644 4 6 0 0.684178 0.564668 -1.144778 5 6 0 -0.818061 0.308591 -1.209057 6 6 0 -1.306457 -0.339162 0.083463 7 1 0 2.395864 0.030691 0.149556 8 1 0 1.159386 0.996728 2.083164 9 1 0 -1.433034 0.727320 2.054371 10 1 0 0.890952 1.665374 -1.091040 11 1 0 1.201414 0.170745 -2.055216 12 1 0 -1.363988 1.274545 -1.382484 13 1 0 -1.077378 -0.374118 -2.062044 14 1 0 -2.414680 -0.468432 0.104900 15 6 0 -0.905606 -2.646522 1.233409 16 6 0 -0.609147 -1.789500 0.034609 17 6 0 0.918696 -1.630621 0.043036 18 6 0 1.355837 -2.363037 1.287144 19 1 0 -0.968962 -2.276044 -0.897181 20 1 0 1.372196 -2.175927 -0.843872 21 8 0 0.272211 -3.003130 1.892928 22 8 0 -1.930433 -3.127976 1.684464 23 8 0 2.440504 -2.551260 1.810794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345045 0.000000 3 C 2.392795 1.495372 0.000000 4 C 2.822870 2.447643 1.529062 0.000000 5 C 2.487542 2.881111 2.512540 1.525264 0.000000 6 C 1.491060 2.397956 2.608337 2.507612 1.526016 7 H 3.359874 2.192047 1.113388 2.211403 3.500339 8 H 2.169342 1.095094 2.253043 3.291217 3.901609 9 H 1.096374 2.169486 3.442047 3.839740 3.347162 10 H 3.163296 2.681851 2.149307 1.121247 2.185295 11 H 3.867240 3.425589 2.176548 1.118752 2.193916 12 H 2.877723 3.408494 3.327369 2.180691 1.123023 13 H 3.434632 3.849240 3.222593 2.196765 1.122909 14 H 2.197239 3.369591 3.723894 3.497415 2.208945 15 C 3.012345 3.473228 3.563327 4.300573 3.834840 16 C 2.488200 2.867507 2.558243 2.933557 2.447925 17 C 2.877901 2.486352 1.600002 2.507029 2.888703 18 C 3.444698 2.953829 2.575811 3.864819 4.253757 19 H 3.425118 3.859095 3.308342 3.296031 2.607753 20 H 3.930488 3.509027 2.306895 2.841615 3.332179 21 O 3.570613 3.556049 3.577698 4.703888 4.666744 22 O 3.705682 4.423506 4.708832 5.336331 4.628156 23 O 4.354376 3.597163 3.219611 4.639945 5.283605 6 7 8 9 10 6 C 0.000000 7 H 3.721336 0.000000 8 H 3.444386 2.490170 0.000000 9 H 2.244524 4.332906 2.606541 0.000000 10 H 3.197847 2.544804 3.254952 4.021749 0.000000 11 H 3.335172 2.511443 4.220214 4.913126 1.805530 12 H 2.180908 4.246269 4.295965 3.480832 2.307041 13 H 2.157985 4.137446 4.905618 4.276042 2.996114 14 H 1.115942 4.836574 4.339835 2.488752 4.112250 15 C 2.609016 4.386560 4.273119 3.512118 5.217578 16 C 1.610003 3.515168 3.884245 3.330558 3.931099 17 C 2.573093 2.225608 3.335119 3.890500 3.485754 18 C 3.554255 2.847050 3.458361 4.232818 4.701060 19 H 2.197061 4.211738 4.911554 4.236416 4.362526 20 H 3.377697 2.627539 4.321871 4.969706 3.879212 21 O 3.586514 4.093082 4.101480 4.104898 5.575108 22 O 3.275673 5.572250 5.169055 3.904811 6.216095 23 O 4.681534 3.070533 3.782019 5.080621 5.348060 11 12 13 14 15 11 H 0.000000 12 H 2.872669 0.000000 13 H 2.343036 1.806111 0.000000 14 H 4.260374 2.520760 2.548121 0.000000 15 C 4.815764 4.735797 4.006661 2.880089 0.000000 16 C 3.389404 3.459235 2.572644 2.238328 1.503162 17 C 2.779840 3.960144 3.161404 3.530708 2.403563 18 C 4.197054 5.268430 4.592754 4.382240 2.279775 19 H 3.469633 3.605308 2.232931 2.522247 2.163488 20 H 2.646393 4.436503 3.275801 4.261002 3.118482 21 O 5.150218 5.630628 4.937094 4.103794 1.396205 22 O 5.888569 5.395296 4.727342 3.130925 1.218820 23 O 4.887810 6.269606 5.666949 5.551671 3.396895 16 17 18 19 20 16 C 0.000000 17 C 1.536105 0.000000 18 C 2.399781 1.508419 0.000000 19 H 1.111046 2.205409 3.191165 0.000000 20 H 2.201539 1.135618 2.139276 2.343903 0.000000 21 O 2.388104 2.392451 1.396760 3.139088 3.063381 22 O 2.501867 3.613017 3.397436 2.883593 4.266877 23 O 3.610468 2.507676 1.219073 4.362720 2.886071 21 22 23 21 O 0.000000 22 O 2.216007 0.000000 23 O 2.216399 4.410629 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996685 0.625890 1.485339 2 6 0 0.991984 -0.718313 1.437978 3 6 0 1.123514 -1.295363 0.064716 4 6 0 2.385674 -0.714968 -0.574128 5 6 0 2.317818 0.808252 -0.614475 6 6 0 1.106375 1.310968 0.165529 7 1 0 1.106307 -2.408474 0.046807 8 1 0 0.944562 -1.380314 2.309034 9 1 0 0.926343 1.224535 2.401151 10 1 0 3.258776 -1.050940 0.043942 11 1 0 2.517413 -1.141735 -1.599857 12 1 0 3.258233 1.244907 -0.183045 13 1 0 2.234450 1.183103 -1.669681 14 1 0 1.068364 2.424649 0.225503 15 6 0 -1.476142 1.131372 -0.158997 16 6 0 -0.127392 0.790510 -0.728366 17 6 0 -0.111894 -0.744290 -0.789739 18 6 0 -1.435495 -1.147839 -0.189275 19 1 0 0.003306 1.245685 -1.733432 20 1 0 -0.114560 -1.091203 -1.871068 21 8 0 -2.220983 -0.024927 0.080943 22 8 0 -2.049017 2.184313 0.061577 23 8 0 -1.958744 -2.225327 0.037375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3027561 0.8731473 0.6558652 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1945061608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.152354961253 A.U. after 13 cycles Convg = 0.4742D-08 -V/T = 0.9968 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 -0.001516717 0.003644007 0.000446177 2 6 -0.001465074 0.003850555 -0.000999448 3 6 -0.008373918 -0.039197121 -0.003232826 4 6 0.002424328 0.000015634 0.000274766 5 6 -0.001805501 0.007781731 -0.001445493 6 6 0.017907819 -0.037386549 0.001064785 7 1 0.000652172 0.000760111 -0.000164764 8 1 0.000494455 -0.001741527 0.000057133 9 1 0.000361292 -0.000615118 -0.000639400 10 1 -0.001206231 0.000432788 -0.001668942 11 1 -0.001439399 -0.000837435 -0.000402955 12 1 0.001020557 -0.001566757 0.001067836 13 1 0.001882512 0.002256065 -0.000687958 14 1 0.001271408 0.001035807 0.000767777 15 6 -0.001410625 -0.002876326 -0.003679350 16 6 -0.015522823 0.032347624 0.002005397 17 6 0.007995042 0.025184611 -0.002214120 18 6 0.002636622 -0.002693502 -0.002733967 19 1 -0.001898690 -0.005539266 -0.002564260 20 1 -0.000800623 0.012908733 0.006087300 21 8 -0.000159485 0.001277547 0.005236918 22 8 -0.003313668 0.000213917 0.001992798 23 8 0.002266547 0.000744473 0.001432597 ------------------------------------------------------------------- Cartesian Forces: Max 0.039197121 RMS 0.009175207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022617592 RMS 0.003073398 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 12 13 DE= -3.43D-03 DEPred=-3.68D-03 R= 9.31D-01 SS= 1.41D+00 RLast= 7.76D-01 DXNew= 5.0454D+00 2.3280D+00 Trust test= 9.31D-01 RLast= 7.76D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00428 0.00948 0.01149 0.02001 0.02134 Eigenvalues --- 0.02203 0.02318 0.02486 0.02927 0.03031 Eigenvalues --- 0.03770 0.04200 0.04687 0.04928 0.05137 Eigenvalues --- 0.05384 0.05908 0.06089 0.06571 0.06957 Eigenvalues --- 0.07002 0.07264 0.07661 0.08159 0.08412 Eigenvalues --- 0.08958 0.09513 0.09630 0.10757 0.12272 Eigenvalues --- 0.14860 0.15943 0.16067 0.17111 0.18854 Eigenvalues --- 0.21848 0.24891 0.24942 0.25335 0.27156 Eigenvalues --- 0.28737 0.29937 0.30888 0.31010 0.31069 Eigenvalues --- 0.31260 0.31610 0.32163 0.33707 0.33730 Eigenvalues --- 0.33858 0.33934 0.36303 0.39650 0.42917 Eigenvalues --- 0.46439 0.47204 0.54023 0.60595 0.96947 Eigenvalues --- 1.049591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.15946549D-03 EMin= 4.28390457D-03 Quartic linear search produced a step of 0.18381. Iteration 1 RMS(Cart)= 0.02952072 RMS(Int)= 0.00095644 Iteration 2 RMS(Cart)= 0.00091074 RMS(Int)= 0.00049627 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00049627 Iteration 1 RMS(Cart)= 0.00003821 RMS(Int)= 0.00002262 Iteration 2 RMS(Cart)= 0.00001422 RMS(Int)= 0.00002513 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00002752 Iteration 4 RMS(Cart)= 0.00000268 RMS(Int)= 0.00002881 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00002947 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54177 -0.00289 0.00056 -0.00044 0.00028 2.54205 R2 2.81770 -0.00025 0.00126 0.00397 0.00524 2.82294 R3 2.07185 -0.00088 0.00041 -0.00235 -0.00194 2.06991 R4 2.82584 -0.00084 0.00030 0.00247 0.00290 2.82874 R5 2.06943 -0.00051 0.00009 -0.00208 -0.00199 2.06744 R6 2.88951 0.00054 0.00071 0.00580 0.00658 2.89609 R7 2.10400 0.00071 -0.00006 0.00172 0.00166 2.10566 R8 3.02357 -0.02089 0.00000 0.00000 0.00000 3.02357 R9 4.35940 -0.01559 -0.01118 -0.07894 -0.09048 4.26892 R10 2.88233 -0.00259 -0.00013 -0.00762 -0.00766 2.87467 R11 2.11885 0.00012 -0.00086 -0.00306 -0.00392 2.11493 R12 2.11413 -0.00004 0.00088 0.00130 0.00218 2.11631 R13 2.88375 0.00396 -0.00098 0.00657 0.00480 2.88855 R14 2.12221 -0.00201 0.00141 -0.00569 -0.00428 2.11792 R15 2.12199 -0.00128 0.00018 -0.00563 -0.00546 2.11653 R16 4.92794 -0.00067 0.02764 0.03534 0.06231 4.99025 R17 2.10882 -0.00137 0.00116 -0.00231 -0.00115 2.10768 R18 3.04246 -0.02262 0.00000 0.00000 0.00000 3.04246 R19 4.15184 -0.00647 0.02393 0.01578 0.04022 4.19206 R20 2.84056 0.00169 0.00073 0.00377 0.00457 2.84513 R21 2.63844 0.00434 -0.00087 0.00776 0.00696 2.64541 R22 2.30324 0.00344 -0.00035 0.00272 0.00237 2.30560 R23 2.90282 0.00421 0.00007 0.00201 0.00178 2.90460 R24 2.09957 0.00917 0.00135 0.00965 0.01188 2.11145 R25 2.85050 0.00221 -0.00190 0.00126 -0.00074 2.84976 R26 2.14601 0.00036 -0.00077 -0.01635 -0.01692 2.12908 R27 2.63949 0.00438 -0.00068 0.00758 0.00689 2.64638 R28 2.30371 0.00252 -0.00019 0.00208 0.00189 2.30560 A1 2.01336 -0.00068 0.00018 -0.00515 -0.00524 2.00812 A2 2.18324 0.00062 0.00054 0.00863 0.00928 2.19252 A3 2.08658 0.00006 -0.00072 -0.00349 -0.00410 2.08248 A4 2.00168 -0.00059 -0.00016 -0.00207 -0.00256 1.99913 A5 2.18497 0.00109 -0.00097 0.00625 0.00516 2.19013 A6 2.09555 -0.00045 0.00120 -0.00276 -0.00168 2.09387 A7 1.88579 0.00022 0.00405 0.00367 0.00752 1.89332 A8 1.98145 -0.00048 -0.00077 -0.00444 -0.00521 1.97624 A9 1.86461 -0.00041 -0.00008 0.01149 0.01194 1.87654 A10 2.33125 0.00104 0.00292 0.02778 0.03066 2.36191 A11 1.96656 -0.00093 -0.00091 -0.00830 -0.00882 1.95774 A12 1.85824 0.00107 -0.00328 -0.00520 -0.00931 1.84893 A13 1.62965 0.00048 -0.00400 -0.01256 -0.01662 1.61303 A14 1.90055 0.00066 0.00083 0.00372 0.00451 1.90507 A15 1.63753 -0.00050 -0.00236 -0.01052 -0.01312 1.62441 A16 1.93200 -0.00059 0.00221 -0.00058 0.00039 1.93238 A17 1.87415 0.00091 -0.00196 0.01120 0.01001 1.88416 A18 1.91290 0.00106 -0.00438 -0.00081 -0.00533 1.90757 A19 1.92673 -0.00033 0.00483 -0.00062 0.00409 1.93082 A20 1.94115 -0.00099 0.00035 -0.00874 -0.00761 1.93354 A21 1.87486 0.00002 -0.00114 0.00027 -0.00113 1.87373 A22 1.92921 -0.00137 0.00033 -0.00047 -0.00115 1.92805 A23 1.91865 0.00052 -0.00413 -0.00411 -0.00835 1.91030 A24 1.94071 -0.00159 0.00328 -0.01359 -0.00946 1.93125 A25 1.79092 0.00069 -0.01565 -0.02487 -0.04083 1.75010 A26 1.91806 0.00204 0.00030 -0.00026 0.00161 1.91966 A27 1.88747 0.00096 -0.00200 0.01271 0.01017 1.89764 A28 1.86856 -0.00047 0.00231 0.00618 0.00767 1.87623 A29 2.57336 -0.00120 0.02004 0.02942 0.04942 2.62278 A30 1.01795 0.00113 0.00706 0.02578 0.03371 1.05166 A31 1.93850 -0.00106 -0.00138 -0.01280 -0.01444 1.92406 A32 1.99155 -0.00103 0.00110 -0.01268 -0.01171 1.97984 A33 1.86142 0.00071 -0.00096 0.01578 0.01532 1.87674 A34 2.36665 0.00330 -0.00625 0.01479 0.00882 2.37547 A35 1.96413 -0.00033 -0.00006 0.00061 0.00071 1.96484 A36 1.79062 0.00211 0.00252 0.01112 0.01295 1.80357 A37 1.90323 0.00004 -0.00116 0.00205 0.00098 1.90421 A38 1.62983 -0.00158 0.00353 0.00767 0.01124 1.64107 A39 1.93475 -0.00117 0.00010 -0.00020 -0.00144 1.93330 A40 2.32704 0.00027 -0.00026 0.00207 0.00035 2.32739 A41 2.01930 0.00099 -0.00022 0.00464 0.00296 2.02226 A42 1.98667 -0.00283 -0.00049 -0.00484 -0.00535 1.98132 A43 1.91499 -0.00021 0.00217 -0.00419 -0.00224 1.91275 A44 1.82426 0.00115 -0.00126 0.00108 -0.00013 1.82413 A45 1.93403 -0.00168 -0.00849 -0.00105 -0.00977 1.92426 A46 1.95196 -0.00126 -0.00743 0.00275 -0.00522 1.94674 A47 1.90772 0.00153 -0.00177 -0.00222 -0.00425 1.90346 A48 1.95282 -0.00251 0.00621 0.01417 0.02043 1.97324 A49 1.81579 0.00002 0.00086 0.00373 0.00464 1.82042 A50 1.92116 -0.00143 0.00456 0.02727 0.03114 1.95231 A51 1.87052 0.00009 -0.00100 0.01138 0.00996 1.88049 A52 1.93413 -0.00061 -0.00055 0.00058 -0.00135 1.93278 A53 2.32828 -0.00003 0.00057 0.00201 0.00147 2.32975 A54 2.01886 0.00072 -0.00037 0.00311 0.00163 2.02050 A55 1.21058 -0.00532 -0.01017 -0.00341 -0.01414 1.19644 A56 1.90980 0.00081 -0.00001 0.00227 0.00224 1.91204 D1 0.01874 0.00031 -0.00652 -0.01276 -0.01940 -0.00067 D2 3.11230 0.00148 -0.00490 0.02162 0.01664 3.12894 D3 -3.12397 -0.00052 -0.00622 -0.02438 -0.03064 3.12858 D4 -0.03041 0.00065 -0.00460 0.01000 0.00541 -0.02500 D5 -0.93845 -0.00247 0.00090 -0.01212 -0.01053 -0.94897 D6 3.10219 -0.00021 0.00126 0.00901 0.01041 3.11261 D7 0.99968 -0.00013 0.00270 0.00321 0.00579 1.00547 D8 0.94984 0.00032 0.00048 -0.00395 -0.00352 0.94632 D9 2.20419 -0.00169 0.00062 -0.00120 -0.00006 2.20413 D10 -0.03835 0.00056 0.00097 0.01993 0.02088 -0.01747 D11 -2.14086 0.00064 0.00242 0.01413 0.01625 -2.12461 D12 -2.19070 0.00110 0.00020 0.00697 0.00694 -2.18376 D13 0.95794 0.00210 0.00020 0.01152 0.01140 0.96934 D14 -3.13066 0.00071 0.00158 0.00035 0.00196 -3.12870 D15 -1.03543 0.00096 0.00210 0.01011 0.01256 -1.02287 D16 -1.01933 0.00029 -0.00041 0.00579 0.00489 -1.01444 D17 -2.13830 0.00094 -0.00125 -0.02121 -0.02269 -2.16099 D18 0.05628 -0.00045 0.00013 -0.03238 -0.03213 0.02415 D19 2.15151 -0.00020 0.00064 -0.02262 -0.02153 2.12998 D20 2.16761 -0.00087 -0.00187 -0.02694 -0.02920 2.13841 D21 -1.00811 -0.00108 0.01435 0.02568 0.04049 -0.96762 D22 1.09621 -0.00125 0.02030 0.03157 0.05205 1.14825 D23 3.12761 -0.00016 0.01540 0.03765 0.05340 -3.10217 D24 3.07175 0.00005 0.01294 0.03455 0.04783 3.11958 D25 -1.10711 -0.00013 0.01889 0.04044 0.05938 -1.04773 D26 0.92429 0.00096 0.01399 0.04653 0.06074 0.98503 D27 0.98947 -0.00092 0.01461 0.03811 0.05320 1.04267 D28 3.09379 -0.00109 0.02055 0.04399 0.06475 -3.12465 D29 -1.15799 0.00000 0.01565 0.05008 0.06611 -1.09189 D30 1.40378 0.00048 0.01734 0.05218 0.06979 1.47357 D31 -2.77508 0.00030 0.02328 0.05807 0.08135 -2.69374 D32 -0.74368 0.00139 0.01838 0.06416 0.08270 -0.66098 D33 0.95892 0.00041 0.00567 0.00935 0.01494 0.97386 D34 -1.04277 0.00090 0.00217 -0.00193 0.00008 -1.04270 D35 -1.05303 -0.00015 0.00261 0.00221 0.00518 -1.04785 D36 -3.05472 0.00033 -0.00088 -0.00907 -0.00968 -3.06440 D37 3.10537 -0.00003 0.00518 0.01310 0.01862 3.12399 D38 1.10368 0.00045 0.00168 0.00182 0.00376 1.10744 D39 0.13746 -0.00158 -0.01993 -0.05154 -0.07163 0.06583 D40 2.25791 0.00043 -0.02210 -0.05488 -0.07585 2.18207 D41 -1.95915 -0.00082 -0.01977 -0.05828 -0.07742 -2.03658 D42 -0.90087 0.00055 -0.01629 -0.03907 -0.05480 -0.95567 D43 -1.93527 -0.00213 -0.02184 -0.06468 -0.08697 -2.02224 D44 0.18518 -0.00013 -0.02401 -0.06803 -0.09119 0.09399 D45 2.25130 -0.00137 -0.02169 -0.07143 -0.09276 2.15854 D46 -2.97360 -0.00001 -0.01820 -0.05222 -0.07014 -3.04374 D47 2.26847 -0.00131 -0.02373 -0.05900 -0.08332 2.18515 D48 -1.89427 0.00069 -0.02590 -0.06235 -0.08754 -1.98181 D49 0.17185 -0.00056 -0.02358 -0.06575 -0.08911 0.08274 D50 1.23014 0.00081 -0.02009 -0.04654 -0.06649 1.16365 D51 0.80595 0.00291 0.01366 0.04838 0.06201 0.86796 D52 3.06314 0.00032 0.01394 0.02063 0.03472 3.09786 D53 -1.17714 0.00144 0.01400 0.02977 0.04380 -1.13334 D54 -1.31486 0.00181 0.01842 0.05400 0.07215 -1.24271 D55 0.94234 -0.00078 0.01870 0.02625 0.04485 0.98719 D56 2.98523 0.00034 0.01877 0.03539 0.05394 3.03918 D57 2.93420 0.00071 0.01662 0.03952 0.05616 2.99036 D58 -1.09180 -0.00188 0.01691 0.01177 0.02887 -1.06293 D59 0.95110 -0.00076 0.01697 0.02091 0.03796 0.98906 D60 1.17646 0.00194 0.01721 0.02315 0.03962 1.21608 D61 -1.99517 0.00221 0.02504 0.04936 0.07700 -1.91817 D62 3.04908 -0.00029 0.03117 0.02260 0.05222 3.10130 D63 1.08028 -0.00059 0.00445 0.00938 0.01399 1.09428 D64 -0.95673 -0.00013 0.00488 0.01387 0.01896 -0.93777 D65 3.11928 -0.00055 0.00367 0.00639 0.01003 3.12931 D66 1.08227 -0.00009 0.00409 0.01087 0.01500 1.09727 D67 -1.07801 0.00019 0.00440 0.01384 0.01816 -1.05985 D68 -3.11503 0.00066 0.00483 0.01832 0.02313 -3.09190 D69 -2.10780 0.00182 -0.01426 0.04135 0.02727 -2.08054 D70 -0.01865 0.00075 -0.01270 0.03428 0.02152 0.00288 D71 2.08683 -0.00095 -0.02752 0.03764 0.01018 2.09701 D72 1.10851 0.00021 0.00155 -0.07410 -0.07238 1.03613 D73 -3.08552 -0.00085 0.00311 -0.08117 -0.07812 3.11954 D74 -0.98004 -0.00255 -0.01170 -0.07781 -0.08947 -1.06951 D75 0.07911 -0.00167 0.02163 -0.06521 -0.04353 0.03558 D76 -3.12278 -0.00039 0.00887 0.02788 0.03691 -3.08587 D77 0.00534 -0.00028 -0.00733 -0.01806 -0.02541 -0.02007 D78 2.09367 -0.00246 -0.00048 -0.00059 -0.00108 2.09259 D79 -2.19034 -0.00297 0.00076 0.02649 0.02742 -2.16292 D80 -2.13135 0.00252 -0.00717 -0.01070 -0.01779 -2.14915 D81 -0.04303 0.00035 -0.00032 0.00677 0.00654 -0.03649 D82 1.95615 -0.00017 0.00092 0.03385 0.03504 1.99118 D83 2.05834 0.00450 0.00845 -0.01156 -0.00329 2.05505 D84 -2.13652 0.00233 0.01529 0.00591 0.02104 -2.11548 D85 -0.13734 0.00182 0.01654 0.03299 0.04954 -0.08781 D86 2.71708 0.00081 0.00137 -0.00870 -0.00714 2.70994 D87 -1.53822 0.00039 -0.01130 -0.00632 -0.01658 -1.55480 D88 2.15078 -0.00086 0.01465 -0.03959 -0.02495 2.12582 D89 -1.06196 0.00067 0.00005 0.06656 0.06656 -0.99539 D90 0.09332 -0.00144 0.01326 -0.04616 -0.03303 0.06029 D91 -3.11941 0.00009 -0.00133 0.05999 0.05848 -3.06093 D92 -1.94153 0.00013 0.00813 -0.08376 -0.07534 -2.01687 D93 1.12892 0.00166 -0.00647 0.02239 0.01618 1.14510 D94 -0.10919 0.00191 -0.02188 0.07005 0.04822 -0.06097 D95 3.08973 0.00070 -0.01011 -0.01547 -0.02553 3.06421 Item Value Threshold Converged? Maximum Force 0.007472 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.158377 0.001800 NO RMS Displacement 0.029529 0.001200 NO Predicted change in Energy=-1.943356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756444 0.358763 1.282796 2 6 0 0.580699 0.505014 1.297038 3 6 0 1.282164 -0.073858 0.108098 4 6 0 0.678666 0.541465 -1.159129 5 6 0 -0.827304 0.329780 -1.195529 6 6 0 -1.302480 -0.351700 0.087544 7 1 0 2.389030 0.047807 0.148564 8 1 0 1.156430 1.006290 2.080740 9 1 0 -1.444109 0.701963 2.063259 10 1 0 0.923515 1.633520 -1.162696 11 1 0 1.165722 0.086936 -2.059332 12 1 0 -1.340406 1.318793 -1.316666 13 1 0 -1.115487 -0.308454 -2.069631 14 1 0 -2.409547 -0.483911 0.117461 15 6 0 -0.908829 -2.671418 1.208966 16 6 0 -0.600568 -1.799119 0.021178 17 6 0 0.927173 -1.632952 0.051391 18 6 0 1.359072 -2.382368 1.286698 19 1 0 -0.940819 -2.294177 -0.920934 20 1 0 1.419886 -2.121352 -0.836339 21 8 0 0.263645 -3.006140 1.896685 22 8 0 -1.945933 -3.106736 1.681713 23 8 0 2.432933 -2.529863 1.846736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345194 0.000000 3 C 2.392280 1.496905 0.000000 4 C 2.838295 2.458390 1.532546 0.000000 5 C 2.479506 2.868112 2.512413 1.521210 0.000000 6 C 1.493834 2.396497 2.599616 2.505369 1.528556 7 H 3.358152 2.190455 1.114268 2.208870 3.497270 8 H 2.171427 1.094044 2.252520 3.307729 3.889319 9 H 1.095350 2.173875 3.443417 3.862087 3.337464 10 H 3.229195 2.727882 2.158399 1.119173 2.183159 11 H 3.865026 3.432530 2.176503 1.119904 2.185699 12 H 2.831938 3.344298 3.293525 2.169265 1.120757 13 H 3.436983 3.856584 3.247503 2.184116 1.120021 14 H 2.191085 3.363176 3.714427 3.495446 2.211228 15 C 3.034909 3.509441 3.572069 4.295420 3.846483 16 C 2.504482 2.886562 2.555144 2.916830 2.462518 17 C 2.884069 2.498516 1.600002 2.501040 2.912956 18 C 3.462546 2.990477 2.593112 3.872186 4.277550 19 H 3.453767 3.881996 3.306112 3.274192 2.640726 20 H 3.921495 3.486164 2.259018 2.782840 3.344687 21 O 3.569316 3.576074 3.582555 4.700611 4.677640 22 O 3.685607 4.424544 4.700556 5.316792 4.619469 23 O 4.339852 3.597696 3.221659 4.641738 5.297365 6 7 8 9 10 6 C 0.000000 7 H 3.713567 0.000000 8 H 3.444300 2.484210 0.000000 9 H 2.243594 4.334390 2.618343 0.000000 10 H 3.234077 2.526188 3.311728 4.108555 0.000000 11 H 3.300530 2.524445 4.240931 4.917848 1.804035 12 H 2.182611 4.203689 4.227791 3.437314 2.290873 13 H 2.165696 4.162806 4.910778 4.267284 2.958264 14 H 1.115335 4.828047 4.334900 2.474772 4.151099 15 C 2.606461 4.403920 4.307066 3.520801 5.245451 16 C 1.610002 3.516398 3.898609 3.337225 3.937943 17 C 2.571822 2.229668 3.337127 3.888756 3.484804 18 C 3.556043 2.874355 3.486341 4.239572 4.724045 19 H 2.218342 4.209110 4.929663 4.258587 4.354422 20 H 3.375871 2.571872 4.284963 4.957948 3.801573 21 O 3.573765 4.110934 4.114673 4.085854 5.596578 22 O 3.247404 5.576163 5.167288 3.860517 6.228517 23 O 4.668239 3.087085 3.766775 5.052033 5.354323 11 12 13 14 15 11 H 0.000000 12 H 2.889585 0.000000 13 H 2.315244 1.807063 0.000000 14 H 4.224552 2.539592 2.547302 0.000000 15 C 4.753319 4.742032 4.046666 2.868575 0.000000 16 C 3.317454 3.472544 2.618913 2.238627 1.505580 17 C 2.733143 3.965639 3.228853 3.529640 2.406096 18 C 4.163023 5.269088 4.657200 4.378783 2.287568 19 H 3.376856 3.656477 2.300676 2.551957 2.163286 20 H 2.537094 4.436725 3.351974 4.272647 3.147818 21 O 5.102052 5.621713 4.991111 4.083287 1.399890 22 O 5.820425 5.379800 4.753168 3.088856 1.220072 23 O 4.869376 6.249588 5.732702 5.534069 3.405020 16 17 18 19 20 16 C 0.000000 17 C 1.537048 0.000000 18 C 2.404560 1.508027 0.000000 19 H 1.117331 2.207267 3.189187 0.000000 20 H 2.218424 1.126661 2.139887 2.368534 0.000000 21 O 2.391922 2.393957 1.400405 3.145887 3.096638 22 O 2.505444 3.617282 3.406436 2.905904 4.317442 23 O 3.615076 2.508989 1.220071 4.370097 2.896901 21 22 23 21 O 0.000000 22 O 2.222289 0.000000 23 O 2.221518 4.419783 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990125 0.620609 1.491827 2 6 0 1.003697 -0.723627 1.442939 3 6 0 1.122039 -1.294477 0.064226 4 6 0 2.375335 -0.710975 -0.597191 5 6 0 2.332133 0.809569 -0.584531 6 6 0 1.096018 1.302970 0.167173 7 1 0 1.118027 -2.408619 0.048012 8 1 0 0.947427 -1.391186 2.307884 9 1 0 0.898865 1.225060 2.400729 10 1 0 3.267933 -1.084745 -0.034953 11 1 0 2.454728 -1.097552 -1.645256 12 1 0 3.260398 1.205280 -0.096849 13 1 0 2.302459 1.212623 -1.629095 14 1 0 1.052619 2.415306 0.236435 15 6 0 -1.480190 1.138996 -0.193250 16 6 0 -0.125033 0.783779 -0.744739 17 6 0 -0.117956 -0.752602 -0.789467 18 6 0 -1.452465 -1.148348 -0.209280 19 1 0 0.005722 1.224437 -1.763146 20 1 0 -0.074030 -1.141302 -1.846040 21 8 0 -2.224416 -0.015499 0.076868 22 8 0 -2.024294 2.197760 0.074232 23 8 0 -1.963336 -2.221595 0.065904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2977832 0.8722782 0.6556190 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8986646072 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.154143344905 A.U. after 13 cycles Convg = 0.3195D-08 -V/T = 0.9967 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 -0.000198738 0.000430820 -0.001152011 2 6 -0.001715269 -0.000130614 -0.002101904 3 6 -0.007819684 -0.034417489 -0.001594548 4 6 0.005678253 -0.001823553 0.001818350 5 6 -0.002320214 0.004792624 0.000743238 6 6 0.017036502 -0.035318152 -0.000599656 7 1 0.000264525 0.000058615 0.000081183 8 1 0.000500006 -0.000598661 0.000093856 9 1 0.000473759 0.000363009 -0.000411041 10 1 -0.000765947 0.001144640 -0.000780079 11 1 -0.000780886 -0.000305675 -0.000070177 12 1 -0.001001280 -0.000927902 0.000888370 13 1 0.000197117 0.000777020 -0.001054807 14 1 0.000781308 0.000327881 0.000063648 15 6 -0.000228898 0.004677449 0.002998160 16 6 -0.014127236 0.027798914 -0.000457221 17 6 0.007887762 0.027813024 -0.001734592 18 6 -0.001326816 0.004217412 0.003881681 19 1 -0.001182459 -0.001323233 0.000254916 20 1 -0.001900363 0.006514634 0.002324280 21 8 0.000096088 -0.000923230 -0.000583792 22 8 0.000772179 -0.001428501 -0.001118053 23 8 -0.000319708 -0.001719034 -0.001489802 ------------------------------------------------------------------- Cartesian Forces: Max 0.035318152 RMS 0.008353103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023545681 RMS 0.003087939 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -1.79D-03 DEPred=-1.94D-03 R= 9.20D-01 SS= 1.41D+00 RLast= 4.87D-01 DXNew= 5.0454D+00 1.4617D+00 Trust test= 9.20D-01 RLast= 4.87D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00940 0.01139 0.01995 0.02073 Eigenvalues --- 0.02195 0.02366 0.02890 0.03009 0.03243 Eigenvalues --- 0.03716 0.04181 0.04665 0.04920 0.05149 Eigenvalues --- 0.05352 0.05882 0.06095 0.06604 0.06767 Eigenvalues --- 0.06966 0.07261 0.07499 0.07819 0.08367 Eigenvalues --- 0.08898 0.09575 0.09613 0.10728 0.12023 Eigenvalues --- 0.14877 0.15920 0.15999 0.16578 0.19019 Eigenvalues --- 0.21809 0.24761 0.24996 0.25195 0.26661 Eigenvalues --- 0.28612 0.30091 0.30778 0.30985 0.31058 Eigenvalues --- 0.31156 0.31441 0.32126 0.33698 0.33713 Eigenvalues --- 0.33732 0.33910 0.36534 0.39912 0.42951 Eigenvalues --- 0.46573 0.47133 0.53654 0.60868 0.96943 Eigenvalues --- 1.051681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10189866D-03 EMin= 4.50832591D-03 Quartic linear search produced a step of 0.10929. Iteration 1 RMS(Cart)= 0.01558334 RMS(Int)= 0.00026341 Iteration 2 RMS(Cart)= 0.00025366 RMS(Int)= 0.00012345 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012345 Iteration 1 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54205 -0.00338 0.00003 -0.00220 -0.00213 2.53992 R2 2.82294 -0.00186 0.00057 -0.00214 -0.00158 2.82136 R3 2.06991 -0.00048 -0.00021 -0.00146 -0.00167 2.06824 R4 2.82874 -0.00306 0.00032 -0.00385 -0.00349 2.82525 R5 2.06744 0.00006 -0.00022 0.00002 -0.00020 2.06724 R6 2.89609 -0.00178 0.00072 -0.00314 -0.00245 2.89365 R7 2.10566 0.00027 0.00018 0.00103 0.00121 2.10687 R8 3.02357 -0.02312 0.00000 0.00000 0.00000 3.02357 R9 4.26892 -0.01243 -0.00989 -0.04457 -0.05457 4.21436 R10 2.87467 0.00139 -0.00084 0.01167 0.01082 2.88549 R11 2.11493 0.00095 -0.00043 0.00275 0.00232 2.11725 R12 2.11631 -0.00016 0.00024 0.00060 0.00084 2.11715 R13 2.88855 0.00147 0.00052 -0.00190 -0.00153 2.88702 R14 2.11792 -0.00046 -0.00047 -0.00089 -0.00136 2.11657 R15 2.11653 0.00033 -0.00060 0.00118 0.00058 2.11712 R16 4.99025 -0.00263 0.00681 0.02275 0.02943 5.01968 R17 2.10768 -0.00081 -0.00013 -0.00187 -0.00200 2.10568 R18 3.04246 -0.02355 0.00000 0.00000 0.00000 3.04247 R19 4.19206 -0.00834 0.00440 0.00326 0.00780 4.19986 R20 2.84513 -0.00062 0.00050 -0.00139 -0.00090 2.84424 R21 2.64541 0.00003 0.00076 -0.00259 -0.00183 2.64358 R22 2.30560 -0.00058 0.00026 -0.00125 -0.00099 2.30461 R23 2.90460 0.00160 0.00019 -0.00365 -0.00348 2.90112 R24 2.11145 0.00753 0.00130 0.00360 0.00503 2.11647 R25 2.84976 0.00032 -0.00008 -0.00053 -0.00060 2.84916 R26 2.12908 0.00361 -0.00185 -0.01044 -0.01219 2.11689 R27 2.64638 0.00021 0.00075 -0.00225 -0.00149 2.64489 R28 2.30560 -0.00076 0.00021 -0.00135 -0.00115 2.30445 A1 2.00812 -0.00015 -0.00057 -0.00128 -0.00192 2.00620 A2 2.19252 -0.00022 0.00101 0.00032 0.00137 2.19389 A3 2.08248 0.00037 -0.00045 0.00095 0.00053 2.08301 A4 1.99913 -0.00027 -0.00028 0.00150 0.00112 2.00025 A5 2.19013 0.00065 0.00056 0.00290 0.00339 2.19351 A6 2.09387 -0.00038 -0.00018 -0.00422 -0.00448 2.08939 A7 1.89332 0.00071 0.00082 0.00291 0.00374 1.89705 A8 1.97624 -0.00029 -0.00057 -0.00046 -0.00105 1.97519 A9 1.87654 -0.00134 0.00130 0.00075 0.00219 1.87874 A10 2.36191 0.00034 0.00335 0.00883 0.01212 2.37402 A11 1.95774 -0.00081 -0.00096 -0.00106 -0.00193 1.95581 A12 1.84893 0.00105 -0.00102 -0.00266 -0.00391 1.84503 A13 1.61303 -0.00002 -0.00182 -0.00879 -0.01065 1.60238 A14 1.90507 0.00075 0.00049 0.00044 0.00091 1.90598 A15 1.62441 -0.00020 -0.00143 -0.00336 -0.00479 1.61962 A16 1.93238 -0.00090 0.00004 -0.00299 -0.00328 1.92911 A17 1.88416 0.00081 0.00109 0.01076 0.01204 1.89620 A18 1.90757 0.00068 -0.00058 0.00163 0.00103 1.90860 A19 1.93082 0.00002 0.00045 -0.00414 -0.00367 1.92715 A20 1.93354 -0.00049 -0.00083 -0.00527 -0.00596 1.92758 A21 1.87373 -0.00005 -0.00012 0.00058 0.00035 1.87408 A22 1.92805 -0.00194 -0.00013 -0.00102 -0.00151 1.92654 A23 1.91030 0.00153 -0.00091 0.00630 0.00531 1.91561 A24 1.93125 -0.00076 -0.00103 -0.00420 -0.00502 1.92622 A25 1.75010 -0.00012 -0.00446 -0.01496 -0.01952 1.73058 A26 1.91966 0.00158 0.00018 -0.00948 -0.00881 1.91086 A27 1.89764 0.00044 0.00111 0.00668 0.00776 1.90540 A28 1.87623 -0.00081 0.00084 0.00167 0.00229 1.87852 A29 2.62278 -0.00142 0.00540 0.00852 0.01364 2.63641 A30 1.05166 0.00107 0.00368 0.01910 0.02280 1.07446 A31 1.92406 -0.00066 -0.00158 -0.01050 -0.01222 1.91183 A32 1.97984 -0.00038 -0.00128 -0.00495 -0.00632 1.97352 A33 1.87674 -0.00065 0.00167 0.00709 0.00889 1.88563 A34 2.37547 0.00168 0.00096 0.00732 0.00838 2.38385 A35 1.96484 -0.00054 0.00008 -0.00121 -0.00118 1.96366 A36 1.80357 0.00205 0.00142 0.00934 0.01068 1.81426 A37 1.90421 0.00042 0.00011 0.00229 0.00241 1.90662 A38 1.64107 -0.00137 0.00123 0.00328 0.00452 1.64559 A39 1.93330 -0.00022 -0.00016 0.00217 0.00189 1.93519 A40 2.32739 0.00040 0.00004 0.00096 0.00075 2.32815 A41 2.02226 -0.00016 0.00032 -0.00249 -0.00241 2.01984 A42 1.98132 -0.00332 -0.00058 -0.01120 -0.01180 1.96952 A43 1.91275 0.00028 -0.00025 -0.00373 -0.00406 1.90869 A44 1.82413 0.00048 -0.00001 -0.00019 -0.00023 1.82391 A45 1.92426 -0.00133 -0.00107 0.00860 0.00751 1.93177 A46 1.94674 -0.00107 -0.00057 0.00618 0.00560 1.95234 A47 1.90346 0.00228 -0.00046 0.00345 0.00290 1.90636 A48 1.97324 -0.00333 0.00223 -0.00076 0.00145 1.97469 A49 1.82042 -0.00075 0.00051 -0.00135 -0.00076 1.81966 A50 1.95231 -0.00295 0.00340 0.00644 0.00961 1.96191 A51 1.88049 0.00052 0.00109 0.02024 0.02113 1.90161 A52 1.93278 0.00014 -0.00015 0.00252 0.00215 1.93493 A53 2.32975 0.00003 0.00016 0.00023 0.00001 2.32976 A54 2.02050 -0.00014 0.00018 -0.00196 -0.00216 2.01833 A55 1.19644 -0.00567 -0.00155 -0.00244 -0.00408 1.19237 A56 1.91204 0.00037 0.00024 -0.00315 -0.00277 1.90927 D1 -0.00067 0.00058 -0.00212 -0.00232 -0.00449 -0.00515 D2 3.12894 0.00143 0.00182 0.01515 0.01699 -3.13725 D3 3.12858 -0.00026 -0.00335 -0.00323 -0.00659 3.12198 D4 -0.02500 0.00060 0.00059 0.01425 0.01489 -0.01011 D5 -0.94897 -0.00240 -0.00115 -0.01053 -0.01148 -0.96045 D6 3.11261 -0.00083 0.00114 0.00370 0.00486 3.11747 D7 1.00547 -0.00067 0.00063 -0.00099 -0.00035 1.00512 D8 0.94632 0.00029 -0.00039 -0.00383 -0.00426 0.94206 D9 2.20413 -0.00162 -0.00001 -0.00968 -0.00952 2.19461 D10 -0.01747 -0.00004 0.00228 0.00455 0.00681 -0.01066 D11 -2.12461 0.00012 0.00178 -0.00014 0.00161 -2.12301 D12 -2.18376 0.00107 0.00076 -0.00298 -0.00230 -2.18607 D13 0.96934 0.00176 0.00125 0.00359 0.00471 0.97405 D14 -3.12870 0.00104 0.00021 0.00409 0.00429 -3.12441 D15 -1.02287 0.00087 0.00137 0.00487 0.00629 -1.01658 D16 -1.01444 0.00063 0.00053 0.00719 0.00766 -1.00678 D17 -2.16099 0.00095 -0.00248 -0.01289 -0.01543 -2.17642 D18 0.02415 0.00023 -0.00351 -0.01238 -0.01585 0.00830 D19 2.12998 0.00006 -0.00235 -0.01160 -0.01385 2.11613 D20 2.13841 -0.00018 -0.00319 -0.00928 -0.01248 2.12593 D21 -0.96762 -0.00061 0.00443 0.01919 0.02368 -0.94394 D22 1.14825 -0.00061 0.00569 0.01914 0.02486 1.17312 D23 -3.10217 0.00014 0.00584 0.02665 0.03257 -3.06960 D24 3.11958 -0.00019 0.00523 0.01836 0.02363 -3.13998 D25 -1.04773 -0.00018 0.00649 0.01832 0.02480 -1.02293 D26 0.98503 0.00056 0.00664 0.02583 0.03252 1.01754 D27 1.04267 -0.00130 0.00581 0.02009 0.02601 1.06867 D28 -3.12465 -0.00130 0.00708 0.02004 0.02719 -3.09746 D29 -1.09189 -0.00055 0.00722 0.02755 0.03490 -1.05699 D30 1.47357 0.00010 0.00763 0.02570 0.03329 1.50687 D31 -2.69374 0.00010 0.00889 0.02566 0.03447 -2.65926 D32 -0.66098 0.00085 0.00904 0.03316 0.04218 -0.61879 D33 0.97386 0.00006 0.00163 0.00365 0.00532 0.97918 D34 -1.04270 0.00149 0.00001 0.00356 0.00356 -1.03914 D35 -1.04785 -0.00063 0.00057 0.00126 0.00191 -1.04593 D36 -3.06440 0.00079 -0.00106 0.00117 0.00015 -3.06425 D37 3.12399 -0.00067 0.00203 0.00382 0.00596 3.12996 D38 1.10744 0.00075 0.00041 0.00374 0.00420 1.11164 D39 0.06583 -0.00132 -0.00783 -0.03230 -0.04017 0.02566 D40 2.18207 0.00041 -0.00829 -0.04065 -0.04865 2.13342 D41 -2.03658 -0.00010 -0.00846 -0.03725 -0.04561 -2.08218 D42 -0.95567 0.00100 -0.00599 -0.02181 -0.02775 -0.98341 D43 -2.02224 -0.00177 -0.00950 -0.04112 -0.05071 -2.07295 D44 0.09399 -0.00004 -0.00997 -0.04947 -0.05919 0.03480 D45 2.15854 -0.00055 -0.01014 -0.04607 -0.05615 2.10239 D46 -3.04374 0.00055 -0.00767 -0.03063 -0.03828 -3.08202 D47 2.18515 -0.00140 -0.00911 -0.03582 -0.04505 2.14010 D48 -1.98181 0.00033 -0.00957 -0.04417 -0.05353 -2.03533 D49 0.08274 -0.00018 -0.00974 -0.04076 -0.05048 0.03225 D50 1.16365 0.00092 -0.00727 -0.02532 -0.03262 1.13102 D51 0.86796 0.00208 0.00678 0.02900 0.03574 0.90370 D52 3.09786 0.00060 0.00379 0.01289 0.01671 3.11457 D53 -1.13334 0.00205 0.00479 0.02056 0.02538 -1.10796 D54 -1.24271 0.00038 0.00789 0.02799 0.03582 -1.20689 D55 0.98719 -0.00109 0.00490 0.01187 0.01679 1.00398 D56 3.03918 0.00036 0.00590 0.01954 0.02545 3.06463 D57 2.99036 0.00021 0.00614 0.02748 0.03358 3.02394 D58 -1.06293 -0.00127 0.00315 0.01137 0.01455 -1.04838 D59 0.98906 0.00018 0.00415 0.01903 0.02322 1.01228 D60 1.21608 0.00123 0.00433 0.00967 0.01387 1.22995 D61 -1.91817 0.00234 0.00841 0.04560 0.05470 -1.86347 D62 3.10130 0.00042 0.00571 0.01302 0.01841 3.11970 D63 1.09428 -0.00140 0.00153 -0.00060 0.00098 1.09526 D64 -0.93777 -0.00015 0.00207 0.00898 0.01103 -0.92674 D65 3.12931 -0.00146 0.00110 -0.00507 -0.00394 3.12537 D66 1.09727 -0.00020 0.00164 0.00452 0.00611 1.10338 D67 -1.05985 -0.00079 0.00198 -0.00037 0.00165 -1.05820 D68 -3.09190 0.00047 0.00253 0.00921 0.01170 -3.08020 D69 -2.08054 0.00073 0.00298 0.00315 0.00613 -2.07441 D70 0.00288 -0.00042 0.00235 -0.00759 -0.00523 -0.00236 D71 2.09701 -0.00208 0.00111 0.00402 0.00517 2.10217 D72 1.03613 0.00212 -0.00791 0.03736 0.02945 1.06558 D73 3.11954 0.00097 -0.00854 0.02662 0.01809 3.13763 D74 -1.06951 -0.00070 -0.00978 0.03823 0.02849 -1.04102 D75 0.03558 0.00021 -0.00476 0.00645 0.00169 0.03727 D76 -3.08587 -0.00092 0.00403 -0.02124 -0.01716 -3.10303 D77 -0.02007 0.00012 -0.00278 -0.00976 -0.01253 -0.03260 D78 2.09259 -0.00305 -0.00012 -0.00966 -0.00979 2.08280 D79 -2.16292 -0.00428 0.00300 0.01655 0.01958 -2.14334 D80 -2.14915 0.00363 -0.00194 0.00559 0.00365 -2.14550 D81 -0.03649 0.00046 0.00071 0.00569 0.00639 -0.03010 D82 1.99118 -0.00076 0.00383 0.03190 0.03576 2.02694 D83 2.05505 0.00548 -0.00036 -0.00775 -0.00813 2.04692 D84 -2.11548 0.00231 0.00230 -0.00764 -0.00538 -2.12087 D85 -0.08781 0.00108 0.00541 0.01857 0.02398 -0.06382 D86 2.70994 0.00053 -0.00078 -0.01164 -0.01241 2.69754 D87 -1.55480 -0.00033 -0.00181 -0.00288 -0.00460 -1.55940 D88 2.12582 0.00016 -0.00273 0.00079 -0.00196 2.12386 D89 -0.99539 -0.00161 0.00727 -0.05043 -0.04317 -1.03857 D90 0.06029 -0.00039 -0.00361 -0.00213 -0.00573 0.05456 D91 -3.06093 -0.00216 0.00639 -0.05336 -0.04694 -3.10787 D92 -2.01687 0.00313 -0.00823 -0.01834 -0.02663 -2.04350 D93 1.14510 0.00136 0.00177 -0.06957 -0.06784 1.07726 D94 -0.06097 0.00010 0.00527 -0.00254 0.00272 -0.05825 D95 3.06421 0.00152 -0.00279 0.03874 0.03590 3.10011 Item Value Threshold Converged? Maximum Force 0.003440 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.083096 0.001800 NO RMS Displacement 0.015601 0.001200 NO Predicted change in Energy=-6.051840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759624 0.358649 1.279034 2 6 0 0.575483 0.513085 1.291389 3 6 0 1.280688 -0.071260 0.109682 4 6 0 0.682616 0.529825 -1.165363 5 6 0 -0.832306 0.339928 -1.187378 6 6 0 -1.299312 -0.360809 0.087329 7 1 0 2.387588 0.054941 0.152839 8 1 0 1.153296 1.007806 2.077573 9 1 0 -1.449149 0.698896 2.057904 10 1 0 0.940528 1.619493 -1.202797 11 1 0 1.150887 0.044223 -2.059844 12 1 0 -1.337513 1.335907 -1.272694 13 1 0 -1.135690 -0.271657 -2.075670 14 1 0 -2.405221 -0.492937 0.120800 15 6 0 -0.908091 -2.669093 1.208860 16 6 0 -0.594164 -1.806427 0.016132 17 6 0 0.930464 -1.631629 0.058717 18 6 0 1.354962 -2.375023 1.299826 19 1 0 -0.930839 -2.302050 -0.930116 20 1 0 1.437587 -2.087703 -0.829932 21 8 0 0.258520 -2.997425 1.907570 22 8 0 -1.944461 -3.119269 1.667740 23 8 0 2.430762 -2.549191 1.847011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344066 0.000000 3 C 2.390623 1.495061 0.000000 4 C 2.843313 2.459144 1.531252 0.000000 5 C 2.467553 2.855896 2.513202 1.526936 0.000000 6 C 1.492998 2.393388 2.596293 2.508087 1.527745 7 H 3.356411 2.188589 1.114907 2.206831 3.499303 8 H 2.172172 1.093938 2.247934 3.311591 3.879250 9 H 1.094465 2.172833 3.441035 3.868134 3.322832 10 H 3.261860 2.752882 2.167246 1.120400 2.186428 11 H 3.859665 3.432446 2.176471 1.120350 2.186709 12 H 2.792902 3.303197 3.278117 2.177661 1.120038 13 H 3.434057 3.857592 3.264170 2.185696 1.120330 14 H 2.185107 3.356629 3.709968 3.497856 2.208858 15 C 3.032191 3.511988 3.570390 4.289564 3.847325 16 C 2.511942 2.893872 2.556292 2.912760 2.472244 17 C 2.882148 2.499058 1.600002 2.496334 2.923551 18 C 3.456135 2.991460 2.594087 3.868766 4.282673 19 H 3.462510 3.889611 3.308845 3.267735 2.656302 20 H 3.906419 3.465159 2.230143 2.744804 3.342690 21 O 3.562991 3.578244 3.583249 4.697262 4.680441 22 O 3.694705 4.436863 4.703137 5.314498 4.621107 23 O 4.353928 3.623301 3.237456 4.648736 5.310569 6 7 8 9 10 6 C 0.000000 7 H 3.710845 0.000000 8 H 3.442305 2.477101 0.000000 9 H 2.242453 4.331802 2.620788 0.000000 10 H 3.256210 2.525779 3.343689 4.146110 0.000000 11 H 3.282967 2.534859 4.248142 4.913719 1.805618 12 H 2.174849 4.189200 4.187608 3.392805 2.296688 13 H 2.171010 4.181676 4.911813 4.257542 2.940925 14 H 1.114277 4.824129 4.329461 2.467167 4.172326 15 C 2.595970 4.404207 4.303901 3.515248 5.255992 16 C 1.610004 3.517702 3.901675 3.343124 3.946898 17 C 2.566652 2.230826 3.330473 3.884669 3.487308 18 C 3.545755 2.878649 3.476938 4.229267 4.731917 19 H 2.222472 4.211907 4.934061 4.266449 4.353719 20 H 3.363650 2.541508 4.256358 4.943479 3.758909 21 O 3.562563 4.114480 4.107482 4.074497 5.608516 22 O 3.243920 5.580070 5.176564 3.869877 6.246520 23 O 4.668934 3.107021 3.786464 5.064411 5.375877 11 12 13 14 15 11 H 0.000000 12 H 2.912076 0.000000 13 H 2.308347 1.808249 0.000000 14 H 4.205907 2.535053 2.546596 0.000000 15 C 4.720794 4.731018 4.072792 2.856734 0.000000 16 C 3.283258 3.476766 2.650360 2.239675 1.505105 17 C 2.710233 3.965179 3.267128 3.525234 2.404047 18 C 4.145091 5.257212 4.692704 4.367073 2.283891 19 H 3.333896 3.676611 2.340246 2.559515 2.170359 20 H 2.477899 4.429257 3.386981 4.267827 3.161787 21 O 5.078219 5.607063 5.023926 4.069462 1.398920 22 O 5.786514 5.372442 4.772434 3.082685 1.219546 23 O 4.860801 6.247114 5.770110 5.531249 3.401404 16 17 18 19 20 16 C 0.000000 17 C 1.535206 0.000000 18 C 2.402137 1.507708 0.000000 19 H 1.119990 2.211720 3.194191 0.000000 20 H 2.218773 1.120212 2.150640 2.380215 0.000000 21 O 2.392296 2.394820 1.399615 3.154455 3.116362 22 O 2.504928 3.614861 3.402272 2.905879 4.329058 23 O 3.613031 2.508148 1.219464 4.367365 2.892299 21 22 23 21 O 0.000000 22 O 2.219344 0.000000 23 O 2.218833 4.415847 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995415 0.620888 1.489367 2 6 0 1.015454 -0.722207 1.442385 3 6 0 1.123426 -1.295391 0.065793 4 6 0 2.368952 -0.716014 -0.610757 5 6 0 2.338395 0.810126 -0.572044 6 6 0 1.091268 1.298895 0.162656 7 1 0 1.120452 -2.410224 0.053324 8 1 0 0.952036 -1.391826 2.305108 9 1 0 0.903997 1.226941 2.396117 10 1 0 3.277103 -1.102348 -0.080374 11 1 0 2.419633 -1.079652 -1.669238 12 1 0 3.252975 1.194036 -0.051810 13 1 0 2.339606 1.226599 -1.612086 14 1 0 1.047195 2.409896 0.235787 15 6 0 -1.475716 1.139129 -0.189656 16 6 0 -0.127069 0.778650 -0.752282 17 6 0 -0.121107 -0.756238 -0.783005 18 6 0 -1.453275 -1.144649 -0.193387 19 1 0 0.005025 1.216746 -1.774535 20 1 0 -0.052001 -1.162256 -1.824758 21 8 0 -2.221316 -0.010236 0.093220 22 8 0 -2.023274 2.199996 0.059410 23 8 0 -1.980469 -2.215642 0.055875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2998865 0.8711179 0.6550969 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.9305816975 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.154876288893 A.U. after 12 cycles Convg = 0.5950D-08 -V/T = 0.9967 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 -0.000415035 -0.000525530 0.000079421 2 6 -0.000055171 -0.000687175 -0.000318411 3 6 -0.006926500 -0.032577746 -0.001596054 4 6 0.001150221 -0.000923565 0.000562445 5 6 0.000988172 0.003427934 -0.000275342 6 6 0.016037798 -0.034096727 -0.002109066 7 1 0.000048932 -0.000174402 0.000118299 8 1 0.000177619 0.000259142 0.000106814 9 1 0.000089480 0.000678569 0.000004655 10 1 -0.000652212 -0.000175557 -0.000091613 11 1 -0.000551635 0.000043231 0.000251796 12 1 -0.000487644 -0.000386028 0.000265273 13 1 0.000089038 0.000748122 -0.000284282 14 1 -0.000091938 -0.000396821 -0.000249785 15 6 -0.000580867 0.002017667 0.001131196 16 6 -0.015557351 0.030180765 -0.000685330 17 6 0.007681784 0.031343974 0.000133507 18 6 -0.000089087 0.000845315 0.000775781 19 1 -0.000484030 -0.000437182 0.002137518 20 1 -0.000746245 0.001825657 0.000403285 21 8 0.000216348 0.000343349 0.000016055 22 8 -0.000926119 -0.001041567 -0.000292901 23 8 0.001084443 -0.000291424 -0.000083260 ------------------------------------------------------------------- Cartesian Forces: Max 0.034096727 RMS 0.008314098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023630917 RMS 0.003049540 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -7.33D-04 DEPred=-6.05D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D+00 8.0867D-01 Trust test= 1.21D+00 RLast= 2.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00448 0.00945 0.01009 0.01958 0.02079 Eigenvalues --- 0.02190 0.02445 0.02868 0.03009 0.03241 Eigenvalues --- 0.03714 0.04173 0.04603 0.04893 0.04976 Eigenvalues --- 0.05393 0.05856 0.06148 0.06424 0.06636 Eigenvalues --- 0.06953 0.07155 0.07413 0.07800 0.08393 Eigenvalues --- 0.08690 0.09327 0.09646 0.10622 0.11959 Eigenvalues --- 0.14800 0.15732 0.15957 0.16307 0.19108 Eigenvalues --- 0.21843 0.24347 0.25001 0.25147 0.26808 Eigenvalues --- 0.28811 0.30065 0.30751 0.31004 0.31090 Eigenvalues --- 0.31259 0.31771 0.32385 0.33702 0.33724 Eigenvalues --- 0.33860 0.33926 0.36762 0.40056 0.42954 Eigenvalues --- 0.46654 0.47143 0.53593 0.61048 0.96945 Eigenvalues --- 1.059741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.22616895D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.41464 -0.41464 Iteration 1 RMS(Cart)= 0.00973921 RMS(Int)= 0.00012615 Iteration 2 RMS(Cart)= 0.00012759 RMS(Int)= 0.00006895 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006895 Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53992 -0.00214 -0.00088 0.00276 0.00189 2.54181 R2 2.82136 -0.00052 -0.00065 0.00129 0.00064 2.82200 R3 2.06824 0.00016 -0.00069 0.00102 0.00033 2.06857 R4 2.82525 -0.00164 -0.00145 0.00078 -0.00066 2.82460 R5 2.06724 0.00029 -0.00008 0.00122 0.00114 2.06838 R6 2.89365 -0.00095 -0.00101 -0.00243 -0.00347 2.89018 R7 2.10687 0.00003 0.00050 0.00000 0.00050 2.10737 R8 3.02357 -0.02337 0.00000 0.00000 -0.00001 3.02356 R9 4.21436 -0.00980 -0.02263 0.00112 -0.02152 4.19284 R10 2.88549 -0.00140 0.00449 -0.00405 0.00044 2.88593 R11 2.11725 -0.00032 0.00096 -0.00215 -0.00119 2.11606 R12 2.11715 -0.00045 0.00035 -0.00193 -0.00159 2.11557 R13 2.88702 0.00223 -0.00064 -0.00001 -0.00071 2.88631 R14 2.11657 -0.00014 -0.00056 -0.00047 -0.00103 2.11553 R15 2.11712 -0.00021 0.00024 -0.00153 -0.00129 2.11583 R16 5.01968 -0.00319 0.01220 0.02115 0.03329 5.05297 R17 2.10568 0.00013 -0.00083 0.00094 0.00011 2.10579 R18 3.04247 -0.02363 0.00000 0.00000 0.00001 3.04247 R19 4.19986 -0.00899 0.00324 0.00459 0.00792 4.20778 R20 2.84424 -0.00016 -0.00037 0.00042 0.00009 2.84433 R21 2.64358 0.00154 -0.00076 0.00244 0.00169 2.64527 R22 2.30461 0.00106 -0.00041 0.00130 0.00089 2.30550 R23 2.90112 0.00289 -0.00144 0.00140 -0.00004 2.90107 R24 2.11647 0.00625 0.00208 -0.00327 -0.00114 2.11533 R25 2.84916 0.00008 -0.00025 -0.00036 -0.00065 2.84851 R26 2.11689 0.00538 -0.00505 -0.00119 -0.00621 2.11068 R27 2.64489 0.00135 -0.00062 0.00131 0.00065 2.64554 R28 2.30445 0.00096 -0.00048 0.00122 0.00074 2.30519 A1 2.00620 -0.00030 -0.00080 -0.00148 -0.00231 2.00389 A2 2.19389 -0.00019 0.00057 -0.00120 -0.00063 2.19326 A3 2.08301 0.00049 0.00022 0.00279 0.00301 2.08602 A4 2.00025 -0.00072 0.00046 0.00058 0.00100 2.00124 A5 2.19351 0.00040 0.00140 -0.00007 0.00131 2.19483 A6 2.08939 0.00032 -0.00186 -0.00046 -0.00234 2.08705 A7 1.89705 0.00076 0.00155 -0.00036 0.00119 1.89825 A8 1.97519 -0.00045 -0.00043 0.00022 -0.00023 1.97496 A9 1.87874 -0.00109 0.00091 0.00010 0.00107 1.87981 A10 2.37402 0.00068 0.00502 -0.00063 0.00436 2.37838 A11 1.95581 -0.00049 -0.00080 0.00162 0.00087 1.95668 A12 1.84503 0.00063 -0.00162 -0.00110 -0.00282 1.84220 A13 1.60238 -0.00028 -0.00442 -0.00138 -0.00583 1.59655 A14 1.90598 0.00069 0.00038 -0.00061 -0.00025 1.90572 A15 1.61962 -0.00042 -0.00198 0.00091 -0.00104 1.61858 A16 1.92911 0.00000 -0.00136 0.00173 0.00020 1.92931 A17 1.89620 0.00038 0.00499 0.00209 0.00717 1.90336 A18 1.90860 0.00002 0.00043 0.00109 0.00152 1.91012 A19 1.92715 -0.00006 -0.00152 -0.00465 -0.00615 1.92100 A20 1.92758 -0.00044 -0.00247 -0.00252 -0.00492 1.92266 A21 1.87408 0.00011 0.00015 0.00238 0.00244 1.87652 A22 1.92654 -0.00173 -0.00063 0.00065 -0.00019 1.92635 A23 1.91561 0.00111 0.00220 0.00207 0.00420 1.91981 A24 1.92622 -0.00057 -0.00208 -0.00138 -0.00335 1.92288 A25 1.73058 -0.00005 -0.00809 -0.00259 -0.01071 1.71987 A26 1.91086 0.00176 -0.00365 -0.00238 -0.00572 1.90514 A27 1.90540 0.00021 0.00322 0.00168 0.00488 1.91028 A28 1.87852 -0.00074 0.00095 -0.00069 0.00016 1.87868 A29 2.63641 -0.00108 0.00565 0.00019 0.00554 2.64195 A30 1.07446 0.00104 0.00945 0.00757 0.01702 1.09148 A31 1.91183 -0.00029 -0.00507 -0.00346 -0.00862 1.90321 A32 1.97352 -0.00027 -0.00262 0.00254 -0.00013 1.97339 A33 1.88563 -0.00087 0.00369 0.00049 0.00425 1.88989 A34 2.38385 0.00119 0.00348 -0.00147 0.00207 2.38593 A35 1.96366 -0.00037 -0.00049 -0.00154 -0.00206 1.96160 A36 1.81426 0.00151 0.00443 0.00335 0.00776 1.82202 A37 1.90662 0.00042 0.00100 -0.00123 -0.00023 1.90639 A38 1.64559 -0.00137 0.00187 -0.00298 -0.00109 1.64451 A39 1.93519 -0.00112 0.00078 -0.00216 -0.00145 1.93374 A40 2.32815 0.00029 0.00031 -0.00053 -0.00042 2.32772 A41 2.01984 0.00083 -0.00100 0.00272 0.00151 2.02136 A42 1.96952 -0.00329 -0.00489 -0.00799 -0.01290 1.95662 A43 1.90869 0.00061 -0.00168 -0.00051 -0.00226 1.90643 A44 1.82391 0.00059 -0.00009 0.00042 0.00027 1.82418 A45 1.93177 -0.00180 0.00311 0.00320 0.00631 1.93809 A46 1.95234 -0.00133 0.00232 -0.00023 0.00207 1.95442 A47 1.90636 0.00183 0.00120 0.00054 0.00172 1.90808 A48 1.97469 -0.00339 0.00060 -0.00667 -0.00608 1.96861 A49 1.81966 -0.00002 -0.00032 0.00203 0.00173 1.82139 A50 1.96191 -0.00311 0.00398 -0.00158 0.00229 1.96420 A51 1.90161 -0.00048 0.00876 0.00410 0.01275 1.91436 A52 1.93493 -0.00075 0.00089 -0.00227 -0.00151 1.93342 A53 2.32976 -0.00006 0.00000 -0.00108 -0.00115 2.32861 A54 2.01833 0.00080 -0.00090 0.00363 0.00267 2.02100 A55 1.19237 -0.00562 -0.00169 -0.00611 -0.00784 1.18452 A56 1.90927 0.00135 -0.00115 0.00313 0.00199 1.91126 D1 -0.00515 0.00038 -0.00186 0.00219 0.00032 -0.00483 D2 -3.13725 0.00065 0.00705 -0.00405 0.00301 -3.13424 D3 3.12198 0.00004 -0.00273 0.01103 0.00831 3.13029 D4 -0.01011 0.00031 0.00617 0.00480 0.01100 0.00089 D5 -0.96045 -0.00164 -0.00476 -0.00304 -0.00769 -0.96814 D6 3.11747 -0.00072 0.00201 -0.00018 0.00186 3.11933 D7 1.00512 -0.00047 -0.00014 -0.00059 -0.00072 1.00440 D8 0.94206 0.00086 -0.00177 0.00335 0.00157 0.94363 D9 2.19461 -0.00132 -0.00395 -0.01125 -0.01511 2.17950 D10 -0.01066 -0.00040 0.00282 -0.00839 -0.00556 -0.01622 D11 -2.12301 -0.00015 0.00067 -0.00880 -0.00814 -2.13115 D12 -2.18607 0.00119 -0.00096 -0.00486 -0.00585 -2.19192 D13 0.97405 0.00107 0.00195 -0.00224 -0.00037 0.97368 D14 -3.12441 0.00069 0.00178 -0.00026 0.00151 -3.12290 D15 -1.01658 0.00052 0.00261 -0.00083 0.00178 -1.01480 D16 -1.00678 0.00002 0.00318 0.00102 0.00421 -1.00257 D17 -2.17642 0.00082 -0.00640 0.00359 -0.00286 -2.17928 D18 0.00830 0.00044 -0.00657 0.00557 -0.00098 0.00732 D19 2.11613 0.00027 -0.00574 0.00501 -0.00071 2.11543 D20 2.12593 -0.00023 -0.00518 0.00685 0.00172 2.12765 D21 -0.94394 -0.00063 0.00982 0.00383 0.01368 -0.93026 D22 1.17312 -0.00045 0.01031 0.00050 0.01082 1.18393 D23 -3.06960 -0.00009 0.01351 0.00514 0.01869 -3.05091 D24 -3.13998 -0.00026 0.00980 0.00267 0.01247 -3.12751 D25 -1.02293 -0.00008 0.01029 -0.00066 0.00961 -1.01332 D26 1.01754 0.00028 0.01348 0.00398 0.01748 1.03502 D27 1.06867 -0.00121 0.01078 0.00321 0.01404 1.08272 D28 -3.09746 -0.00103 0.01127 -0.00012 0.01118 -3.08628 D29 -1.05699 -0.00067 0.01447 0.00452 0.01906 -1.03793 D30 1.50687 0.00034 0.01381 0.00215 0.01593 1.52279 D31 -2.65926 0.00051 0.01429 -0.00118 0.01306 -2.64620 D32 -0.61879 0.00087 0.01749 0.00346 0.02094 -0.59785 D33 0.97918 0.00043 0.00221 -0.00201 0.00023 0.97941 D34 -1.03914 0.00129 0.00147 -0.00092 0.00059 -1.03855 D35 -1.04593 -0.00023 0.00079 -0.00110 -0.00026 -1.04619 D36 -3.06425 0.00063 0.00006 -0.00001 0.00010 -3.06415 D37 3.12996 -0.00038 0.00247 -0.00206 0.00046 3.13041 D38 1.11164 0.00048 0.00174 -0.00096 0.00082 1.11245 D39 0.02566 -0.00103 -0.01666 -0.00581 -0.02250 0.00316 D40 2.13342 0.00078 -0.02017 -0.00701 -0.02703 2.10638 D41 -2.08218 0.00021 -0.01891 -0.00742 -0.02629 -2.10848 D42 -0.98341 0.00130 -0.01150 -0.00020 -0.01170 -0.99511 D43 -2.07295 -0.00147 -0.02103 -0.00651 -0.02758 -2.10054 D44 0.03480 0.00034 -0.02454 -0.00772 -0.03211 0.00269 D45 2.10239 -0.00023 -0.02328 -0.00813 -0.03138 2.07101 D46 -3.08202 0.00086 -0.01587 -0.00091 -0.01678 -3.09880 D47 2.14010 -0.00129 -0.01868 -0.00496 -0.02372 2.11638 D48 -2.03533 0.00051 -0.02219 -0.00616 -0.02825 -2.06358 D49 0.03225 -0.00006 -0.02093 -0.00658 -0.02751 0.00474 D50 1.13102 0.00104 -0.01353 0.00065 -0.01292 1.11811 D51 0.90370 0.00164 0.01482 0.00621 0.02100 0.92470 D52 3.11457 0.00077 0.00693 0.00570 0.01264 3.12722 D53 -1.10796 0.00200 0.01052 0.00547 0.01601 -1.09195 D54 -1.20689 0.00022 0.01485 0.00476 0.01960 -1.18729 D55 1.00398 -0.00065 0.00696 0.00424 0.01125 1.01522 D56 3.06463 0.00058 0.01055 0.00402 0.01461 3.07924 D57 3.02394 -0.00003 0.01392 0.00599 0.01989 3.04383 D58 -1.04838 -0.00089 0.00603 0.00548 0.01153 -1.03684 D59 1.01228 0.00033 0.00963 0.00526 0.01490 1.02717 D60 1.22995 0.00116 0.00575 0.00017 0.00590 1.23585 D61 -1.86347 0.00206 0.02268 0.01340 0.03643 -1.82704 D62 3.11970 0.00052 0.00763 -0.00014 0.00734 3.12704 D63 1.09526 -0.00142 0.00041 -0.00736 -0.00689 1.08837 D64 -0.92674 -0.00058 0.00458 -0.00280 0.00175 -0.92498 D65 3.12537 -0.00140 -0.00163 -0.00946 -0.01105 3.11432 D66 1.10338 -0.00056 0.00253 -0.00490 -0.00240 1.10097 D67 -1.05820 -0.00079 0.00068 -0.01002 -0.00929 -1.06749 D68 -3.08020 0.00005 0.00485 -0.00546 -0.00064 -3.08084 D69 -2.07441 0.00067 0.00254 0.00984 0.01234 -2.06206 D70 -0.00236 0.00005 -0.00217 0.00528 0.00311 0.00075 D71 2.10217 -0.00212 0.00214 0.00692 0.00908 2.11125 D72 1.06558 0.00137 0.01221 0.03257 0.04474 1.11033 D73 3.13763 0.00074 0.00750 0.02801 0.03551 -3.11004 D74 -1.04102 -0.00143 0.01181 0.02965 0.04148 -0.99954 D75 0.03727 -0.00051 0.00070 -0.01538 -0.01468 0.02259 D76 -3.10303 -0.00106 -0.00711 -0.03371 -0.04084 3.13932 D77 -0.03260 0.00023 -0.00520 0.00289 -0.00231 -0.03491 D78 2.08280 -0.00284 -0.00406 -0.00353 -0.00761 2.07519 D79 -2.14334 -0.00499 0.00812 0.00177 0.00989 -2.13346 D80 -2.14550 0.00345 0.00151 0.01233 0.01384 -2.13166 D81 -0.03010 0.00039 0.00265 0.00591 0.00855 -0.02155 D82 2.02694 -0.00176 0.01483 0.01121 0.02604 2.05298 D83 2.04692 0.00595 -0.00337 0.00836 0.00498 2.05191 D84 -2.12087 0.00288 -0.00223 0.00194 -0.00031 -2.12118 D85 -0.06382 0.00073 0.00994 0.00725 0.01718 -0.04664 D86 2.69754 0.00086 -0.00515 -0.00364 -0.00878 2.68875 D87 -1.55940 -0.00036 -0.00191 -0.00125 -0.00313 -1.56253 D88 2.12386 -0.00035 -0.00081 -0.01719 -0.01801 2.10586 D89 -1.03857 -0.00092 -0.01790 0.00076 -0.01713 -1.05570 D90 0.05456 -0.00077 -0.00238 -0.01563 -0.01798 0.03657 D91 -3.10787 -0.00135 -0.01947 0.00232 -0.01711 -3.12498 D92 -2.04350 0.00310 -0.01104 -0.01691 -0.02803 -2.07154 D93 1.07726 0.00252 -0.02813 0.00104 -0.02716 1.05010 D94 -0.05825 0.00077 0.00113 0.01956 0.02068 -0.03758 D95 3.10011 0.00125 0.01489 0.00516 0.02001 3.12012 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.053540 0.001800 NO RMS Displacement 0.009739 0.001200 NO Predicted change in Energy=-1.804758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762810 0.354645 1.277300 2 6 0 0.573115 0.510680 1.290077 3 6 0 1.280637 -0.073744 0.110233 4 6 0 0.684804 0.522844 -1.165767 5 6 0 -0.832172 0.347423 -1.181702 6 6 0 -1.298042 -0.367743 0.084934 7 1 0 2.387641 0.053060 0.155685 8 1 0 1.151793 1.004922 2.076761 9 1 0 -1.453363 0.701859 2.052421 10 1 0 0.946345 1.610411 -1.217586 11 1 0 1.140313 0.023835 -2.058406 12 1 0 -1.332497 1.346928 -1.244362 13 1 0 -1.142993 -0.244503 -2.079828 14 1 0 -2.404028 -0.500546 0.115040 15 6 0 -0.909730 -2.660382 1.213873 16 6 0 -0.592292 -1.812940 0.011143 17 6 0 0.931760 -1.634356 0.057610 18 6 0 1.356521 -2.370000 1.302823 19 1 0 -0.926922 -2.313187 -0.932677 20 1 0 1.441903 -2.075727 -0.832597 21 8 0 0.255861 -2.972926 1.923235 22 8 0 -1.943875 -3.132460 1.656734 23 8 0 2.435041 -2.549813 1.843665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345067 0.000000 3 C 2.391911 1.494714 0.000000 4 C 2.844724 2.458413 1.529415 0.000000 5 C 2.459991 2.848013 2.512059 1.527168 0.000000 6 C 1.493337 2.392744 2.595508 2.507803 1.527371 7 H 3.357725 2.188325 1.115170 2.206035 3.498922 8 H 2.174328 1.094539 2.246632 3.311264 3.871177 9 H 1.094639 2.173553 3.442152 3.867886 3.312259 10 H 3.274540 2.763527 2.170537 1.119773 2.181639 11 H 3.854640 3.430899 2.175364 1.119511 2.182663 12 H 2.769106 3.279336 3.268287 2.180549 1.119492 13 H 3.431301 3.856370 3.271010 2.182927 1.119649 14 H 2.185360 3.356586 3.709304 3.496952 2.207107 15 C 3.019271 3.501467 3.564608 4.282308 3.845996 16 C 2.516079 2.897076 2.557828 2.910666 2.479433 17 C 2.883633 2.499756 1.599998 2.492219 2.928276 18 C 3.451942 2.985331 2.588594 3.861825 4.283413 19 H 3.468178 3.894222 3.313017 3.270331 2.673918 20 H 3.901170 3.456882 2.218754 2.727044 3.341398 21 O 3.539443 3.554863 3.569650 4.684692 4.674309 22 O 3.701187 4.443213 4.705835 5.313917 4.626250 23 O 4.356937 3.624892 3.235483 4.643408 5.312391 6 7 8 9 10 6 C 0.000000 7 H 3.710303 0.000000 8 H 3.442859 2.474651 0.000000 9 H 2.244812 4.332651 2.622837 0.000000 10 H 3.262962 2.527558 3.355823 4.156562 0.000000 11 H 3.269987 2.541433 4.249974 4.907726 1.806053 12 H 2.169864 4.180150 4.161553 3.361473 2.294180 13 H 2.173803 4.189444 4.909617 4.250578 2.923953 14 H 1.114337 4.823715 4.331125 2.470423 4.178161 15 C 2.584857 4.399454 4.292891 3.507615 5.253255 16 C 1.610007 3.518928 3.904991 3.351488 3.949242 17 C 2.564581 2.230826 3.330342 3.889214 3.486381 18 C 3.541045 2.872343 3.468572 4.230090 4.729099 19 H 2.226660 4.215446 4.938383 4.275331 4.357170 20 H 3.356541 2.530386 4.247225 4.941748 3.739172 21 O 3.546963 4.101867 4.080385 4.054896 5.598973 22 O 3.245199 5.582358 5.184352 3.885765 6.253792 23 O 4.668027 3.102655 3.786450 5.073129 5.375401 11 12 13 14 15 11 H 0.000000 12 H 2.920280 0.000000 13 H 2.299120 1.807365 0.000000 14 H 4.190609 2.531662 2.544251 0.000000 15 C 4.702714 4.720189 4.091375 2.846973 0.000000 16 C 3.264766 3.479793 2.671222 2.239544 1.505153 17 C 2.696408 3.963590 3.287086 3.523678 2.404321 18 C 4.132197 5.247335 4.712498 4.364335 2.286511 19 H 3.316987 3.695684 2.375310 2.562269 2.174515 20 H 2.449842 4.425088 3.404505 4.262674 3.171756 21 O 5.061255 5.587279 5.042380 4.056753 1.399815 22 O 5.768595 5.371690 4.789948 3.084726 1.220016 23 O 4.850375 6.238176 5.788832 5.532109 3.405343 16 17 18 19 20 16 C 0.000000 17 C 1.535183 0.000000 18 C 2.403461 1.507365 0.000000 19 H 1.119384 2.212731 3.196060 0.000000 20 H 2.217860 1.116925 2.157291 2.382799 0.000000 21 O 2.391867 2.393567 1.399959 3.160769 3.131496 22 O 2.505171 3.615355 3.405762 2.900078 4.333237 23 O 3.614673 2.507570 1.219856 4.366562 2.893693 21 22 23 21 O 0.000000 22 O 2.221556 0.000000 23 O 2.221302 4.421462 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991503 0.623072 1.487720 2 6 0 1.012144 -0.721010 1.440600 3 6 0 1.120450 -1.295283 0.064864 4 6 0 2.363693 -0.717340 -0.612957 5 6 0 2.342503 0.808752 -0.559688 6 6 0 1.086938 1.298294 0.159179 7 1 0 1.116315 -2.410388 0.053547 8 1 0 0.946605 -1.392259 2.302659 9 1 0 0.907049 1.228629 2.395686 10 1 0 3.276884 -1.107182 -0.095273 11 1 0 2.404443 -1.065773 -1.676083 12 1 0 3.246644 1.185483 -0.017596 13 1 0 2.367564 1.231659 -1.596093 14 1 0 1.044470 2.409557 0.230158 15 6 0 -1.470476 1.140437 -0.181708 16 6 0 -0.128656 0.778854 -0.759862 17 6 0 -0.122160 -0.756081 -0.786709 18 6 0 -1.451074 -1.145970 -0.191628 19 1 0 -0.000393 1.216309 -1.782214 20 1 0 -0.038976 -1.165839 -1.822421 21 8 0 -2.209514 -0.010348 0.116618 22 8 0 -2.027554 2.202494 0.042207 23 8 0 -1.980407 -2.218714 0.047272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2987444 0.8731559 0.6557950 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0383504748 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155072153243 A.U. after 12 cycles Convg = 0.3606D-08 -V/T = 0.9967 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 0.001215736 -0.000615796 0.000382401 2 6 -0.000884775 -0.000686149 0.000392890 3 6 -0.006783410 -0.032001166 -0.000917866 4 6 -0.000410862 0.000102147 -0.000301067 5 6 0.000906697 0.002180221 -0.000537576 6 6 0.015353196 -0.033191681 -0.002710912 7 1 -0.000054191 -0.000187319 0.000117939 8 1 -0.000264941 0.000264754 -0.000147437 9 1 0.000163570 0.000270479 -0.000115285 10 1 0.000126000 0.000036582 0.000172191 11 1 0.000203498 -0.000013637 -0.000163578 12 1 -0.000308042 0.000159407 -0.000068346 13 1 -0.000293934 0.000275255 -0.000301390 14 1 -0.000117306 -0.000567698 -0.000134031 15 6 0.000256982 -0.001562987 -0.000377875 16 6 -0.015561198 0.032593084 0.001036494 17 6 0.007321350 0.032374548 0.000995904 18 6 -0.000449527 0.000472097 0.000800857 19 1 -0.000641342 -0.000284846 0.002271558 20 1 0.000060935 -0.000239434 -0.000606783 21 8 0.000034113 0.000317671 0.000230169 22 8 0.000275260 0.000529732 0.000223206 23 8 -0.000147811 -0.000225264 -0.000241462 ------------------------------------------------------------------- Cartesian Forces: Max 0.033191681 RMS 0.008379704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023514156 RMS 0.003018604 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.96D-04 DEPred=-1.80D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D+00 5.2091D-01 Trust test= 1.09D+00 RLast= 1.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00421 0.00859 0.01104 0.01980 0.02075 Eigenvalues --- 0.02186 0.02436 0.02839 0.03009 0.03316 Eigenvalues --- 0.03710 0.04210 0.04578 0.04798 0.04943 Eigenvalues --- 0.05458 0.05754 0.06089 0.06489 0.06638 Eigenvalues --- 0.06979 0.07212 0.07574 0.07817 0.08425 Eigenvalues --- 0.08488 0.09247 0.09694 0.10570 0.11990 Eigenvalues --- 0.14579 0.15468 0.15963 0.16218 0.19229 Eigenvalues --- 0.22001 0.24002 0.24996 0.25182 0.26780 Eigenvalues --- 0.29064 0.30474 0.30629 0.31040 0.31120 Eigenvalues --- 0.31404 0.32221 0.32435 0.33709 0.33727 Eigenvalues --- 0.33853 0.34020 0.37337 0.40094 0.42967 Eigenvalues --- 0.46700 0.47106 0.53668 0.61044 0.96948 Eigenvalues --- 1.062511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-8.16590883D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91767 0.26090 -0.17856 Iteration 1 RMS(Cart)= 0.00424374 RMS(Int)= 0.00004398 Iteration 2 RMS(Cart)= 0.00002911 RMS(Int)= 0.00003653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003653 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54181 -0.00339 -0.00054 -0.00157 -0.00209 2.53972 R2 2.82200 -0.00046 -0.00033 0.00072 0.00039 2.82238 R3 2.06857 -0.00010 -0.00033 -0.00003 -0.00035 2.06821 R4 2.82460 -0.00126 -0.00057 0.00057 0.00001 2.82461 R5 2.06838 -0.00013 -0.00013 0.00003 -0.00010 2.06828 R6 2.89018 0.00023 -0.00015 0.00004 -0.00013 2.89005 R7 2.10737 -0.00007 0.00017 -0.00023 -0.00005 2.10732 R8 3.02356 -0.02315 0.00000 0.00000 0.00000 3.02356 R9 4.19284 -0.00870 -0.00797 0.00333 -0.00464 4.18819 R10 2.88593 -0.00096 0.00190 -0.00150 0.00039 2.88632 R11 2.11606 0.00006 0.00051 -0.00053 -0.00001 2.11605 R12 2.11557 0.00022 0.00028 -0.00020 0.00008 2.11565 R13 2.88631 0.00268 -0.00022 0.00223 0.00198 2.88830 R14 2.11553 0.00028 -0.00016 0.00024 0.00009 2.11562 R15 2.11583 0.00018 0.00021 -0.00035 -0.00014 2.11569 R16 5.05297 -0.00347 0.00251 0.01559 0.01807 5.07105 R17 2.10579 0.00018 -0.00037 0.00041 0.00004 2.10584 R18 3.04247 -0.02351 0.00000 0.00000 0.00000 3.04247 R19 4.20778 -0.00924 0.00074 0.00087 0.00166 4.20944 R20 2.84433 0.00013 -0.00017 0.00125 0.00109 2.84541 R21 2.64527 0.00047 -0.00047 0.00019 -0.00028 2.64498 R22 2.30550 -0.00036 -0.00025 0.00011 -0.00014 2.30535 R23 2.90107 0.00252 -0.00062 0.00091 0.00029 2.90137 R24 2.11533 0.00653 0.00099 -0.00236 -0.00135 2.11398 R25 2.84851 0.00011 -0.00005 0.00058 0.00053 2.84903 R26 2.11068 0.00643 -0.00166 0.00071 -0.00094 2.10974 R27 2.64554 0.00050 -0.00032 -0.00035 -0.00068 2.64486 R28 2.30519 -0.00020 -0.00027 0.00020 -0.00007 2.30512 A1 2.00389 0.00006 -0.00015 0.00011 -0.00006 2.00383 A2 2.19326 -0.00020 0.00030 -0.00144 -0.00114 2.19212 A3 2.08602 0.00014 -0.00015 0.00137 0.00122 2.08724 A4 2.00124 -0.00076 0.00012 0.00087 0.00096 2.00220 A5 2.19483 0.00016 0.00050 -0.00115 -0.00066 2.19417 A6 2.08705 0.00059 -0.00061 0.00034 -0.00028 2.08677 A7 1.89825 0.00095 0.00057 0.00000 0.00057 1.89882 A8 1.97496 -0.00046 -0.00017 0.00002 -0.00016 1.97481 A9 1.87981 -0.00121 0.00030 -0.00122 -0.00088 1.87893 A10 2.37838 0.00073 0.00181 -0.00184 -0.00005 2.37833 A11 1.95668 -0.00060 -0.00042 0.00140 0.00101 1.95769 A12 1.84220 0.00065 -0.00047 0.00031 -0.00021 1.84200 A13 1.59655 -0.00038 -0.00142 0.00010 -0.00134 1.59521 A14 1.90572 0.00071 0.00018 -0.00060 -0.00043 1.90530 A15 1.61858 -0.00052 -0.00077 0.00085 0.00010 1.61868 A16 1.92931 -0.00034 -0.00060 0.00073 0.00004 1.92935 A17 1.90336 0.00026 0.00156 -0.00102 0.00058 1.90395 A18 1.91012 -0.00018 0.00006 0.00038 0.00043 1.91055 A19 1.92100 0.00032 -0.00015 -0.00139 -0.00152 1.91948 A20 1.92266 0.00002 -0.00066 0.00023 -0.00039 1.92227 A21 1.87652 -0.00007 -0.00014 0.00107 0.00089 1.87742 A22 1.92635 -0.00186 -0.00025 0.00008 -0.00029 1.92607 A23 1.91981 0.00082 0.00060 0.00070 0.00126 1.92107 A24 1.92288 -0.00017 -0.00062 0.00078 0.00022 1.92310 A25 1.71987 0.00010 -0.00260 -0.00022 -0.00284 1.71703 A26 1.90514 0.00189 -0.00110 -0.00090 -0.00184 1.90330 A27 1.91028 0.00009 0.00098 0.00053 0.00151 1.91179 A28 1.87868 -0.00071 0.00040 -0.00124 -0.00090 1.87778 A29 2.64195 -0.00096 0.00198 -0.00088 0.00094 2.64288 A30 1.09148 0.00093 0.00267 0.00546 0.00813 1.09961 A31 1.90321 0.00006 -0.00147 -0.00138 -0.00290 1.90032 A32 1.97339 -0.00024 -0.00112 0.00226 0.00111 1.97450 A33 1.88989 -0.00122 0.00124 -0.00200 -0.00072 1.88917 A34 2.38593 0.00098 0.00133 -0.00268 -0.00133 2.38460 A35 1.96160 -0.00045 -0.00004 0.00012 0.00006 1.96167 A36 1.82202 0.00147 0.00127 0.00242 0.00368 1.82570 A37 1.90639 0.00046 0.00045 -0.00151 -0.00106 1.90532 A38 1.64451 -0.00143 0.00090 -0.00340 -0.00250 1.64201 A39 1.93374 -0.00037 0.00046 0.00033 0.00076 1.93450 A40 2.32772 0.00031 0.00017 -0.00017 -0.00008 2.32765 A41 2.02136 0.00007 -0.00056 0.00021 -0.00043 2.02093 A42 1.95662 -0.00254 -0.00104 -0.00138 -0.00243 1.95419 A43 1.90643 0.00078 -0.00054 0.00026 -0.00031 1.90612 A44 1.82418 0.00011 -0.00006 -0.00061 -0.00069 1.82349 A45 1.93809 -0.00210 0.00082 -0.00193 -0.00111 1.93697 A46 1.95442 -0.00108 0.00083 0.00181 0.00264 1.95705 A47 1.90808 0.00167 0.00038 0.00001 0.00036 1.90844 A48 1.96861 -0.00290 0.00076 -0.00584 -0.00509 1.96353 A49 1.82139 -0.00036 -0.00028 0.00009 -0.00017 1.82122 A50 1.96420 -0.00284 0.00153 -0.00092 0.00054 1.96474 A51 1.91436 -0.00075 0.00272 0.00446 0.00712 1.92148 A52 1.93342 -0.00005 0.00051 0.00036 0.00081 1.93423 A53 2.32861 0.00005 0.00010 -0.00095 -0.00095 2.32766 A54 2.02100 -0.00001 -0.00061 0.00041 -0.00030 2.02070 A55 1.18452 -0.00532 -0.00008 -0.00376 -0.00386 1.18067 A56 1.91126 0.00071 -0.00066 0.00009 -0.00053 1.91073 D1 -0.00483 0.00026 -0.00083 0.00088 0.00005 -0.00478 D2 -3.13424 0.00049 0.00279 -0.00508 -0.00229 -3.13653 D3 3.13029 -0.00007 -0.00186 0.00785 0.00599 3.13628 D4 0.00089 0.00016 0.00175 0.00189 0.00365 0.00454 D5 -0.96814 -0.00152 -0.00142 -0.00053 -0.00189 -0.97003 D6 3.11933 -0.00081 0.00071 -0.00127 -0.00055 3.11878 D7 1.00440 -0.00039 0.00000 0.00058 0.00059 1.00499 D8 0.94363 0.00108 -0.00089 0.00504 0.00414 0.94777 D9 2.17950 -0.00121 -0.00046 -0.00703 -0.00744 2.17206 D10 -0.01622 -0.00050 0.00167 -0.00776 -0.00609 -0.02232 D11 -2.13115 -0.00008 0.00096 -0.00591 -0.00496 -2.13611 D12 -2.19192 0.00139 0.00007 -0.00145 -0.00141 -2.19333 D13 0.97368 0.00109 0.00087 -0.00121 -0.00038 0.97330 D14 -3.12290 0.00070 0.00064 0.00063 0.00126 -3.12164 D15 -1.01480 0.00048 0.00098 -0.00095 0.00002 -1.01477 D16 -1.00257 -0.00010 0.00102 0.00013 0.00116 -1.00141 D17 -2.17928 0.00087 -0.00252 0.00434 0.00179 -2.17748 D18 0.00732 0.00048 -0.00275 0.00618 0.00344 0.01076 D19 2.11543 0.00026 -0.00242 0.00460 0.00220 2.11762 D20 2.12765 -0.00032 -0.00237 0.00569 0.00334 2.13098 D21 -0.93026 -0.00053 0.00310 0.00223 0.00535 -0.92491 D22 1.18393 -0.00018 0.00355 0.00031 0.00386 1.18780 D23 -3.05091 -0.00022 0.00428 0.00122 0.00552 -3.04538 D24 -3.12751 -0.00022 0.00319 0.00120 0.00440 -3.12311 D25 -1.01332 0.00013 0.00364 -0.00071 0.00292 -1.01041 D26 1.03502 0.00009 0.00437 0.00020 0.00458 1.03960 D27 1.08272 -0.00115 0.00349 0.00098 0.00450 1.08721 D28 -3.08628 -0.00080 0.00393 -0.00094 0.00301 -3.08327 D29 -1.03793 -0.00084 0.00466 -0.00003 0.00467 -1.03326 D30 1.52279 0.00053 0.00463 0.00017 0.00479 1.52758 D31 -2.64620 0.00088 0.00508 -0.00175 0.00330 -2.64290 D32 -0.59785 0.00084 0.00581 -0.00084 0.00497 -0.59289 D33 0.97941 0.00034 0.00093 -0.00173 -0.00077 0.97863 D34 -1.03855 0.00144 0.00059 0.00161 0.00220 -1.03635 D35 -1.04619 -0.00051 0.00036 -0.00131 -0.00092 -1.04711 D36 -3.06415 0.00060 0.00002 0.00203 0.00205 -3.06210 D37 3.13041 -0.00054 0.00103 -0.00283 -0.00178 3.12864 D38 1.11245 0.00056 0.00068 0.00051 0.00120 1.11365 D39 0.00316 -0.00082 -0.00532 -0.00215 -0.00748 -0.00432 D40 2.10638 0.00087 -0.00646 -0.00276 -0.00914 2.09725 D41 -2.10848 0.00040 -0.00598 -0.00337 -0.00933 -2.11780 D42 -0.99511 0.00142 -0.00399 0.00237 -0.00162 -0.99673 D43 -2.10054 -0.00113 -0.00678 -0.00044 -0.00725 -2.10778 D44 0.00269 0.00056 -0.00792 -0.00105 -0.00890 -0.00621 D45 2.07101 0.00009 -0.00744 -0.00166 -0.00909 2.06192 D46 -3.09880 0.00111 -0.00545 0.00407 -0.00139 -3.10019 D47 2.11638 -0.00125 -0.00609 -0.00105 -0.00717 2.10920 D48 -2.06358 0.00043 -0.00723 -0.00166 -0.00883 -2.07241 D49 0.00474 -0.00004 -0.00675 -0.00227 -0.00901 -0.00427 D50 1.11811 0.00098 -0.00476 0.00347 -0.00131 1.11680 D51 0.92470 0.00119 0.00465 0.00140 0.00604 0.93074 D52 3.12722 0.00061 0.00194 0.00338 0.00533 3.13254 D53 -1.09195 0.00182 0.00321 0.00310 0.00632 -1.08563 D54 -1.18729 0.00014 0.00478 0.00106 0.00583 -1.18146 D55 1.01522 -0.00045 0.00207 0.00303 0.00512 1.02034 D56 3.07924 0.00076 0.00334 0.00275 0.00611 3.08535 D57 3.04383 -0.00016 0.00436 0.00277 0.00711 3.05094 D58 -1.03684 -0.00075 0.00165 0.00475 0.00640 -1.03044 D59 1.02717 0.00046 0.00292 0.00446 0.00739 1.03457 D60 1.23585 0.00089 0.00199 -0.00289 -0.00091 1.23494 D61 -1.82704 0.00181 0.00677 0.00703 0.01399 -1.81305 D62 3.12704 0.00063 0.00268 -0.00198 0.00062 3.12767 D63 1.08837 -0.00141 0.00074 -0.00391 -0.00314 1.08522 D64 -0.92498 -0.00056 0.00183 -0.00253 -0.00071 -0.92570 D65 3.11432 -0.00116 0.00021 -0.00519 -0.00497 3.10936 D66 1.10097 -0.00030 0.00129 -0.00380 -0.00254 1.09844 D67 -1.06749 -0.00064 0.00106 -0.00447 -0.00339 -1.07087 D68 -3.08084 0.00022 0.00214 -0.00308 -0.00095 -3.08179 D69 -2.06206 0.00070 0.00008 0.00837 0.00844 -2.05362 D70 0.00075 0.00040 -0.00119 0.00761 0.00642 0.00717 D71 2.11125 -0.00194 0.00017 0.00838 0.00857 2.11982 D72 1.11033 0.00053 0.00157 -0.00730 -0.00573 1.10460 D73 -3.11004 0.00023 0.00031 -0.00806 -0.00775 -3.11779 D74 -0.99954 -0.00212 0.00167 -0.00729 -0.00560 -1.00514 D75 0.02259 -0.00076 0.00151 -0.01025 -0.00873 0.01386 D76 3.13932 -0.00062 0.00030 0.00239 0.00271 -3.14116 D77 -0.03491 0.00032 -0.00205 0.00272 0.00067 -0.03424 D78 2.07519 -0.00244 -0.00112 -0.00409 -0.00522 2.06998 D79 -2.13346 -0.00505 0.00268 0.00084 0.00353 -2.12993 D80 -2.13166 0.00284 -0.00049 0.00454 0.00405 -2.12761 D81 -0.02155 0.00008 0.00044 -0.00227 -0.00184 -0.02339 D82 2.05298 -0.00252 0.00424 0.00266 0.00690 2.05989 D83 2.05191 0.00588 -0.00186 0.00627 0.00440 2.05631 D84 -2.12118 0.00312 -0.00094 -0.00054 -0.00149 -2.12266 D85 -0.04664 0.00051 0.00287 0.00439 0.00726 -0.03938 D86 2.68875 0.00141 -0.00149 0.00002 -0.00148 2.68727 D87 -1.56253 -0.00048 -0.00056 -0.00083 -0.00140 -1.56393 D88 2.10586 -0.00028 0.00113 -0.00664 -0.00551 2.10035 D89 -1.05570 -0.00094 -0.00630 -0.01868 -0.02496 -1.08066 D90 0.03657 -0.00055 0.00046 -0.00366 -0.00320 0.03337 D91 -3.12498 -0.00121 -0.00697 -0.01570 -0.02265 3.13555 D92 -2.07154 0.00338 -0.00245 -0.00490 -0.00740 -2.07894 D93 1.05010 0.00273 -0.00988 -0.01694 -0.02686 1.02324 D94 -0.03758 0.00081 -0.00122 0.00867 0.00744 -0.03014 D95 3.12012 0.00134 0.00476 0.01840 0.02315 -3.13992 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.021742 0.001800 NO RMS Displacement 0.004242 0.001200 NO Predicted change in Energy=-5.619037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764247 0.350245 1.276163 2 6 0 0.570443 0.507219 1.289900 3 6 0 1.280387 -0.074735 0.110281 4 6 0 0.685807 0.521869 -1.166214 5 6 0 -0.831887 0.350832 -1.181380 6 6 0 -1.298180 -0.371269 0.082429 7 1 0 2.387224 0.052374 0.158243 8 1 0 1.147421 1.002880 2.076866 9 1 0 -1.454974 0.700993 2.049272 10 1 0 0.948841 1.609004 -1.219357 11 1 0 1.139129 0.020493 -2.058695 12 1 0 -1.330753 1.351612 -1.235568 13 1 0 -1.145859 -0.232997 -2.083605 14 1 0 -2.403986 -0.506117 0.110841 15 6 0 -0.908088 -2.660118 1.214685 16 6 0 -0.591215 -1.815882 0.008836 17 6 0 0.932761 -1.635577 0.056224 18 6 0 1.356573 -2.364716 1.305917 19 1 0 -0.926963 -2.319348 -0.932026 20 1 0 1.443901 -2.072713 -0.834874 21 8 0 0.255948 -2.962250 1.930784 22 8 0 -1.942714 -3.126421 1.662306 23 8 0 2.437442 -2.557098 1.837583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343960 0.000000 3 C 2.391739 1.494721 0.000000 4 C 2.845579 2.458865 1.529347 0.000000 5 C 2.458474 2.845735 2.512209 1.527376 0.000000 6 C 1.493542 2.391961 2.595711 2.508587 1.528421 7 H 3.357118 2.188201 1.115143 2.206678 3.499477 8 H 2.172909 1.094486 2.246418 3.310896 3.867686 9 H 1.094452 2.171752 3.441459 3.867089 3.308771 10 H 3.278226 2.766493 2.170907 1.119766 2.180695 11 H 3.853940 3.431238 2.175656 1.119554 2.182592 12 H 2.762690 3.271931 3.265552 2.181697 1.119538 13 H 3.431302 3.856701 3.274882 2.183215 1.119573 14 H 2.186338 3.356227 3.709541 3.497778 2.208098 15 C 3.014425 3.496246 3.562770 4.281848 3.848734 16 C 2.515584 2.896096 2.558276 2.911461 2.483784 17 C 2.882981 2.498961 1.599998 2.491970 2.931120 18 C 3.445254 2.977627 2.584446 3.859239 4.283713 19 H 3.468329 3.894697 3.316186 3.275422 2.683482 20 H 3.899118 3.454510 2.216297 2.723297 3.342581 21 O 3.527315 3.542154 3.563909 4.681374 4.673913 22 O 3.691219 4.433733 4.702121 5.312219 4.627286 23 O 4.361038 3.629832 3.237974 4.644465 5.315891 6 7 8 9 10 6 C 0.000000 7 H 3.710448 0.000000 8 H 3.441952 2.474204 0.000000 9 H 2.245618 4.331187 2.619992 0.000000 10 H 3.265767 2.527810 3.357366 4.157734 0.000000 11 H 3.267776 2.544322 4.250650 4.905899 1.806673 12 H 2.169446 4.177808 4.151528 3.350957 2.294137 13 H 2.175781 4.194042 4.908772 4.248360 2.920216 14 H 1.114360 4.823884 4.330684 2.472904 4.181462 15 C 2.583216 4.396904 4.287893 3.506092 5.253394 16 C 1.610007 3.519062 3.904488 3.353225 3.950959 17 C 2.564422 2.230482 3.330245 3.890126 3.486356 18 C 3.538144 2.867354 3.461041 4.225629 4.725855 19 H 2.227540 4.218719 4.938998 4.276610 4.362701 20 H 3.354902 2.528267 4.245634 4.941176 3.734696 21 O 3.541880 4.095387 4.066733 4.044828 5.594627 22 O 3.240725 5.578110 5.174159 3.877722 6.252146 23 O 4.670470 3.103555 3.794055 5.080439 5.377474 11 12 13 14 15 11 H 0.000000 12 H 2.923993 0.000000 13 H 2.299140 1.806748 0.000000 14 H 4.187824 2.532944 2.544223 0.000000 15 C 4.700190 4.719784 4.101971 2.845330 0.000000 16 C 3.262062 3.482596 2.681690 2.238756 1.505728 17 C 2.694075 3.964281 3.296477 3.523144 2.404255 18 C 4.130026 5.243277 4.721784 4.361697 2.285667 19 H 3.318581 3.705554 2.393096 2.560659 2.173672 20 H 2.443796 4.425524 3.413318 4.260849 3.174522 21 O 5.058924 5.581470 5.052643 4.052163 1.399664 22 O 5.765993 5.368887 4.799867 3.079904 1.219940 23 O 4.848771 6.238715 5.798034 5.534219 3.404583 16 17 18 19 20 16 C 0.000000 17 C 1.535336 0.000000 18 C 2.403646 1.507644 0.000000 19 H 1.118672 2.214217 3.197653 0.000000 20 H 2.217996 1.116426 2.162377 2.385637 0.000000 21 O 2.392850 2.394183 1.399601 3.163587 3.138690 22 O 2.505599 3.615311 3.404776 2.900633 4.337668 23 O 3.614759 2.507290 1.219819 4.364227 2.892020 21 22 23 21 O 0.000000 22 O 2.221069 0.000000 23 O 2.220754 4.420477 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987353 0.628263 1.483787 2 6 0 1.005798 -0.714934 1.442441 3 6 0 1.116983 -1.296535 0.070010 4 6 0 2.362651 -0.724409 -0.608139 5 6 0 2.347624 0.802027 -0.556694 6 6 0 1.087666 1.297701 0.152450 7 1 0 1.109576 -2.411640 0.064530 8 1 0 0.938689 -1.381788 2.307717 9 1 0 0.906645 1.236717 2.389930 10 1 0 3.274482 -1.115735 -0.089196 11 1 0 2.402587 -1.073873 -1.671003 12 1 0 3.247882 1.176765 -0.006720 13 1 0 2.384444 1.223875 -1.593097 14 1 0 1.046469 2.409412 0.217261 15 6 0 -1.468305 1.141354 -0.187511 16 6 0 -0.127145 0.776399 -0.766571 17 6 0 -0.122670 -0.758798 -0.786784 18 6 0 -1.450309 -1.144241 -0.185286 19 1 0 -0.000566 1.211700 -1.789273 20 1 0 -0.034652 -1.173502 -1.819586 21 8 0 -2.205018 -0.007051 0.124708 22 8 0 -2.021467 2.204769 0.039236 23 8 0 -1.987694 -2.215578 0.041458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2993481 0.8739134 0.6562319 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1071217099 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155123265996 A.U. after 12 cycles Convg = 0.2883D-08 -V/T = 0.9967 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 -0.000224795 -0.000518781 0.000177052 2 6 0.000642944 -0.000242516 0.000380428 3 6 -0.006950742 -0.031894460 -0.001047553 4 6 -0.000755549 0.000312262 -0.000244046 5 6 0.000748248 0.001383101 -0.000054772 6 6 0.015487191 -0.032891559 -0.003126645 7 1 -0.000053542 -0.000122862 0.000034790 8 1 -0.000148214 0.000255300 -0.000063924 9 1 -0.000056785 0.000068108 0.000030886 10 1 0.000259898 0.000005371 0.000145585 11 1 0.000247053 0.000039787 -0.000096842 12 1 -0.000176977 0.000187614 -0.000072026 13 1 -0.000253987 0.000114331 -0.000155248 14 1 -0.000067879 -0.000456678 -0.000116422 15 6 -0.000032747 -0.000162668 0.000318407 16 6 -0.015392417 0.032367015 0.001315420 17 6 0.006915051 0.033163168 0.001628034 18 6 0.000072410 -0.001372625 -0.000797842 19 1 -0.000555930 -0.000198079 0.001821980 20 1 0.000250504 -0.000818061 -0.000383768 21 8 -0.000036795 0.000231833 0.000059800 22 8 0.000111723 0.000047243 -0.000055625 23 8 -0.000028664 0.000503154 0.000302330 ------------------------------------------------------------------- Cartesian Forces: Max 0.033163168 RMS 0.008381459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023453510 RMS 0.002993508 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -5.11D-05 DEPred=-5.62D-05 R= 9.10D-01 SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.0454D+00 2.2167D-01 Trust test= 9.10D-01 RLast= 7.39D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00406 0.00849 0.01288 0.01971 0.02071 Eigenvalues --- 0.02353 0.02427 0.02907 0.03004 0.03340 Eigenvalues --- 0.03655 0.04224 0.04403 0.04801 0.04947 Eigenvalues --- 0.05420 0.05709 0.06089 0.06530 0.06681 Eigenvalues --- 0.07009 0.07240 0.07710 0.07886 0.08291 Eigenvalues --- 0.08643 0.09200 0.09700 0.10493 0.11998 Eigenvalues --- 0.14201 0.15360 0.16025 0.16124 0.19004 Eigenvalues --- 0.22052 0.24452 0.24994 0.25208 0.26750 Eigenvalues --- 0.28946 0.29852 0.30708 0.31025 0.31148 Eigenvalues --- 0.31326 0.31441 0.32459 0.33706 0.33738 Eigenvalues --- 0.33832 0.33934 0.37288 0.40093 0.42975 Eigenvalues --- 0.46879 0.47166 0.53707 0.61529 0.96949 Eigenvalues --- 1.064351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-6.85656373D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17853 0.07231 -0.37263 0.12180 Iteration 1 RMS(Cart)= 0.00418645 RMS(Int)= 0.00002335 Iteration 2 RMS(Cart)= 0.00001309 RMS(Int)= 0.00001882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001882 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53972 -0.00202 0.00036 -0.00046 -0.00011 2.53961 R2 2.82238 -0.00058 0.00042 -0.00014 0.00029 2.82267 R3 2.06821 0.00008 0.00022 -0.00034 -0.00012 2.06810 R4 2.82461 -0.00125 0.00026 0.00014 0.00040 2.82501 R5 2.06828 -0.00001 0.00029 -0.00039 -0.00009 2.06819 R6 2.89005 0.00016 -0.00060 0.00083 0.00024 2.89029 R7 2.10732 -0.00007 -0.00003 -0.00022 -0.00025 2.10706 R8 3.02356 -0.02289 0.00000 0.00000 0.00000 3.02356 R9 4.18819 -0.00841 0.00042 0.00070 0.00115 4.18934 R10 2.88632 -0.00102 -0.00114 0.00130 0.00016 2.88649 R11 2.11605 0.00006 -0.00058 0.00090 0.00032 2.11637 R12 2.11565 0.00016 -0.00049 0.00080 0.00032 2.11597 R13 2.88830 0.00224 0.00036 0.00078 0.00117 2.88947 R14 2.11562 0.00025 -0.00008 0.00057 0.00049 2.11611 R15 2.11569 0.00014 -0.00042 0.00050 0.00008 2.11577 R16 5.07105 -0.00389 0.00799 0.01314 0.02113 5.09217 R17 2.10584 0.00012 0.00028 -0.00029 -0.00001 2.10583 R18 3.04247 -0.02345 0.00000 0.00000 0.00000 3.04247 R19 4.20944 -0.00912 0.00133 -0.00151 -0.00019 4.20925 R20 2.84541 -0.00009 0.00033 0.00112 0.00145 2.84686 R21 2.64498 0.00060 0.00060 -0.00106 -0.00046 2.64452 R22 2.30535 -0.00013 0.00032 -0.00055 -0.00023 2.30512 R23 2.90137 0.00264 0.00046 -0.00040 0.00007 2.90144 R24 2.11398 0.00675 -0.00114 -0.00060 -0.00176 2.11222 R25 2.84903 -0.00012 0.00000 0.00048 0.00048 2.84951 R26 2.10974 0.00633 -0.00024 0.00029 0.00003 2.10977 R27 2.64486 0.00072 0.00022 -0.00098 -0.00076 2.64411 R28 2.30512 0.00003 0.00031 -0.00035 -0.00004 2.30508 A1 2.00383 -0.00008 -0.00036 0.00030 -0.00005 2.00378 A2 2.19212 0.00004 -0.00053 -0.00019 -0.00074 2.19138 A3 2.08724 0.00004 0.00091 -0.00011 0.00078 2.08802 A4 2.00220 -0.00098 0.00029 0.00022 0.00051 2.00272 A5 2.19417 0.00034 -0.00020 -0.00062 -0.00082 2.19335 A6 2.08677 0.00064 -0.00009 0.00043 0.00034 2.08711 A7 1.89882 0.00090 -0.00005 -0.00022 -0.00028 1.89854 A8 1.97481 -0.00052 0.00004 -0.00007 -0.00002 1.97478 A9 1.87893 -0.00104 -0.00016 -0.00026 -0.00043 1.87850 A10 2.37833 0.00084 -0.00039 -0.00036 -0.00075 2.37758 A11 1.95769 -0.00060 0.00063 0.00045 0.00107 1.95876 A12 1.84200 0.00056 -0.00027 0.00075 0.00051 1.84251 A13 1.59521 -0.00031 -0.00040 -0.00003 -0.00042 1.59479 A14 1.90530 0.00075 -0.00025 -0.00063 -0.00087 1.90442 A15 1.61868 -0.00056 0.00034 0.00042 0.00076 1.61944 A16 1.92935 -0.00026 0.00046 -0.00051 -0.00001 1.92934 A17 1.90395 0.00018 0.00044 -0.00136 -0.00095 1.90300 A18 1.91055 -0.00022 0.00033 -0.00057 -0.00023 1.91032 A19 1.91948 0.00043 -0.00137 0.00162 0.00025 1.91973 A20 1.92227 -0.00004 -0.00058 0.00124 0.00064 1.92291 A21 1.87742 -0.00009 0.00073 -0.00045 0.00029 1.87770 A22 1.92607 -0.00171 0.00008 0.00014 0.00026 1.92632 A23 1.92107 0.00077 0.00063 0.00000 0.00063 1.92170 A24 1.92310 -0.00024 -0.00019 0.00149 0.00127 1.92437 A25 1.71703 0.00014 -0.00082 0.00066 -0.00015 1.71688 A26 1.90330 0.00179 -0.00069 -0.00088 -0.00163 1.90167 A27 1.91179 0.00006 0.00055 0.00008 0.00064 1.91242 A28 1.87778 -0.00060 -0.00040 -0.00086 -0.00123 1.87656 A29 2.64288 -0.00094 -0.00010 -0.00115 -0.00128 2.64160 A30 1.09961 0.00073 0.00294 0.00497 0.00792 1.10753 A31 1.90032 0.00012 -0.00119 -0.00123 -0.00240 1.89792 A32 1.97450 -0.00036 0.00093 0.00081 0.00175 1.97625 A33 1.88917 -0.00112 -0.00015 -0.00245 -0.00260 1.88656 A34 2.38460 0.00112 -0.00074 -0.00192 -0.00270 2.38190 A35 1.96167 -0.00043 -0.00036 0.00099 0.00065 1.96231 A36 1.82570 0.00138 0.00130 0.00315 0.00446 1.83016 A37 1.90532 0.00050 -0.00054 -0.00123 -0.00178 1.90354 A38 1.64201 -0.00141 -0.00127 -0.00333 -0.00459 1.63742 A39 1.93450 -0.00051 -0.00046 0.00127 0.00079 1.93529 A40 2.32765 0.00026 -0.00021 -0.00011 -0.00030 2.32734 A41 2.02093 0.00025 0.00060 -0.00120 -0.00058 2.02035 A42 1.95419 -0.00262 -0.00223 -0.00050 -0.00271 1.95148 A43 1.90612 0.00093 -0.00013 0.00086 0.00072 1.90684 A44 1.82349 0.00018 -0.00003 -0.00066 -0.00069 1.82280 A45 1.93697 -0.00204 0.00047 -0.00117 -0.00071 1.93627 A46 1.95705 -0.00123 0.00031 0.00229 0.00261 1.95966 A47 1.90844 0.00158 0.00014 -0.00032 -0.00017 1.90827 A48 1.96353 -0.00265 -0.00261 -0.00071 -0.00331 1.96022 A49 1.82122 -0.00026 0.00050 -0.00066 -0.00020 1.82103 A50 1.96474 -0.00272 -0.00050 0.00087 0.00040 1.96514 A51 1.92148 -0.00119 0.00190 0.00043 0.00236 1.92385 A52 1.93423 -0.00022 -0.00049 0.00157 0.00106 1.93529 A53 2.32766 0.00010 -0.00046 -0.00038 -0.00079 2.32688 A54 2.02070 0.00012 0.00088 -0.00093 0.00000 2.02070 A55 1.18067 -0.00536 -0.00216 -0.00266 -0.00482 1.17585 A56 1.91073 0.00084 0.00074 -0.00139 -0.00070 1.91002 D1 -0.00478 0.00020 0.00064 0.00064 0.00128 -0.00350 D2 -3.13653 0.00045 -0.00172 -0.00228 -0.00400 -3.14053 D3 3.13628 -0.00016 0.00396 0.00284 0.00678 -3.14013 D4 0.00454 0.00009 0.00160 -0.00009 0.00149 0.00603 D5 -0.97003 -0.00148 -0.00087 -0.00118 -0.00208 -0.97211 D6 3.11878 -0.00075 -0.00022 -0.00212 -0.00234 3.11644 D7 1.00499 -0.00037 -0.00003 0.00062 0.00060 1.00559 D8 0.94777 0.00111 0.00165 0.00536 0.00700 0.95477 D9 2.17206 -0.00115 -0.00396 -0.00324 -0.00722 2.16484 D10 -0.02232 -0.00042 -0.00331 -0.00417 -0.00749 -0.02980 D11 -2.13611 -0.00004 -0.00312 -0.00143 -0.00454 -2.14065 D12 -2.19333 0.00145 -0.00144 0.00331 0.00186 -2.19147 D13 0.97330 0.00108 -0.00073 0.00007 -0.00064 0.97266 D14 -3.12164 0.00062 0.00008 0.00044 0.00053 -3.12111 D15 -1.01477 0.00052 -0.00031 -0.00056 -0.00088 -1.01565 D16 -1.00141 -0.00023 0.00033 0.00070 0.00103 -1.00038 D17 -2.17748 0.00085 0.00148 0.00280 0.00429 -2.17319 D18 0.01076 0.00039 0.00230 0.00316 0.00546 0.01622 D19 2.11762 0.00028 0.00190 0.00216 0.00405 2.12168 D20 2.13098 -0.00046 0.00255 0.00343 0.00596 2.13695 D21 -0.92491 -0.00072 0.00150 0.00073 0.00222 -0.92269 D22 1.18780 -0.00023 0.00037 0.00154 0.00192 1.18971 D23 -3.04538 -0.00037 0.00171 -0.00012 0.00158 -3.04380 D24 -3.12311 -0.00030 0.00104 0.00066 0.00170 -3.12141 D25 -1.01041 0.00019 -0.00009 0.00148 0.00139 -1.00901 D26 1.03960 0.00006 0.00124 -0.00018 0.00105 1.04066 D27 1.08721 -0.00123 0.00116 0.00071 0.00186 1.08907 D28 -3.08327 -0.00074 0.00003 0.00153 0.00155 -3.08172 D29 -1.03326 -0.00087 0.00136 -0.00013 0.00121 -1.03205 D30 1.52758 0.00046 0.00079 0.00020 0.00100 1.52858 D31 -2.64290 0.00095 -0.00033 0.00102 0.00069 -2.64220 D32 -0.59289 0.00082 0.00100 -0.00065 0.00035 -0.59253 D33 0.97863 0.00044 -0.00073 -0.00293 -0.00367 0.97496 D34 -1.03635 0.00133 0.00011 -0.00151 -0.00139 -1.03775 D35 -1.04711 -0.00037 -0.00046 -0.00293 -0.00340 -1.05051 D36 -3.06210 0.00051 0.00037 -0.00150 -0.00112 -3.06322 D37 3.12864 -0.00038 -0.00093 -0.00356 -0.00450 3.12414 D38 1.11365 0.00050 -0.00009 -0.00213 -0.00222 1.11143 D39 -0.00432 -0.00074 -0.00209 -0.00132 -0.00340 -0.00773 D40 2.09725 0.00089 -0.00249 -0.00233 -0.00486 2.09238 D41 -2.11780 0.00047 -0.00271 -0.00248 -0.00520 -2.12300 D42 -0.99673 0.00130 0.00016 0.00302 0.00317 -0.99356 D43 -2.10778 -0.00107 -0.00204 -0.00035 -0.00238 -2.11016 D44 -0.00621 0.00055 -0.00244 -0.00137 -0.00384 -0.01005 D45 2.06192 0.00014 -0.00266 -0.00151 -0.00417 2.05775 D46 -3.10019 0.00097 0.00021 0.00399 0.00420 -3.09599 D47 2.10920 -0.00121 -0.00174 -0.00155 -0.00328 2.10593 D48 -2.07241 0.00042 -0.00214 -0.00256 -0.00474 -2.07715 D49 -0.00427 0.00000 -0.00236 -0.00271 -0.00507 -0.00935 D50 1.11680 0.00083 0.00050 0.00279 0.00330 1.12010 D51 0.93074 0.00128 0.00199 0.00137 0.00337 0.93411 D52 3.13254 0.00060 0.00209 0.00221 0.00430 3.13684 D53 -1.08563 0.00182 0.00205 0.00316 0.00522 -1.08042 D54 -1.18146 0.00026 0.00159 0.00186 0.00348 -1.17798 D55 1.02034 -0.00042 0.00169 0.00270 0.00440 1.02475 D56 3.08535 0.00080 0.00166 0.00365 0.00532 3.09068 D57 3.05094 -0.00009 0.00217 0.00337 0.00554 3.05648 D58 -1.03044 -0.00076 0.00226 0.00421 0.00646 -1.02398 D59 1.03457 0.00045 0.00223 0.00516 0.00738 1.04195 D60 1.23494 0.00103 -0.00037 -0.00413 -0.00449 1.23045 D61 -1.81305 0.00166 0.00497 0.00621 0.01107 -1.80198 D62 3.12767 0.00068 -0.00029 -0.00286 -0.00310 3.12457 D63 1.08522 -0.00142 -0.00241 -0.00439 -0.00682 1.07840 D64 -0.92570 -0.00070 -0.00103 -0.00381 -0.00485 -0.93055 D65 3.10936 -0.00110 -0.00318 -0.00535 -0.00855 3.10081 D66 1.09844 -0.00038 -0.00180 -0.00478 -0.00658 1.09186 D67 -1.07087 -0.00058 -0.00313 -0.00306 -0.00621 -1.07708 D68 -3.08179 0.00014 -0.00176 -0.00249 -0.00424 -3.08603 D69 -2.05362 0.00025 0.00386 -0.00319 0.00067 -2.05295 D70 0.00717 0.00014 0.00256 -0.00282 -0.00026 0.00692 D71 2.11982 -0.00231 0.00318 -0.00110 0.00207 2.12189 D72 1.10460 0.00063 0.00661 0.00042 0.00704 1.11163 D73 -3.11779 0.00052 0.00532 0.00079 0.00611 -3.11168 D74 -1.00514 -0.00193 0.00593 0.00250 0.00843 -0.99671 D75 0.01386 -0.00067 -0.00545 0.00062 -0.00483 0.00903 D76 -3.14116 -0.00097 -0.00767 -0.00229 -0.00997 3.13206 D77 -0.03424 0.00035 0.00107 0.00457 0.00564 -0.02860 D78 2.06998 -0.00212 -0.00165 0.00320 0.00156 2.07154 D79 -2.12993 -0.00515 0.00073 0.00377 0.00451 -2.12542 D80 -2.12761 0.00285 0.00375 0.00509 0.00884 -2.11877 D81 -0.02339 0.00039 0.00104 0.00372 0.00476 -0.01863 D82 2.05989 -0.00264 0.00341 0.00430 0.00770 2.06759 D83 2.05631 0.00586 0.00303 0.00569 0.00872 2.06503 D84 -2.12266 0.00340 0.00031 0.00432 0.00465 -2.11802 D85 -0.03938 0.00037 0.00268 0.00490 0.00759 -0.03179 D86 2.68727 0.00128 -0.00096 -0.00037 -0.00135 2.68592 D87 -1.56393 -0.00059 -0.00047 -0.00052 -0.00102 -1.56495 D88 2.10035 -0.00046 -0.00526 -0.00473 -0.00998 2.09037 D89 -1.08066 -0.00050 -0.00350 0.00386 0.00038 -1.08028 D90 0.03337 -0.00083 -0.00438 -0.00358 -0.00797 0.02541 D91 3.13555 -0.00087 -0.00262 0.00502 0.00239 3.13794 D92 -2.07894 0.00315 -0.00511 -0.00446 -0.00956 -2.08850 D93 1.02324 0.00312 -0.00334 0.00414 0.00080 1.02403 D94 -0.03014 0.00093 0.00618 0.00195 0.00813 -0.02201 D95 -3.13992 0.00096 0.00478 -0.00499 -0.00021 -3.14013 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.019038 0.001800 NO RMS Displacement 0.004187 0.001200 NO Predicted change in Energy=-3.452013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766581 0.346050 1.274186 2 6 0 0.568133 0.502116 1.290203 3 6 0 1.280138 -0.077158 0.110241 4 6 0 0.687227 0.522570 -1.165720 5 6 0 -0.830839 0.354178 -1.181953 6 6 0 -1.299108 -0.373689 0.078565 7 1 0 2.386841 0.048912 0.160862 8 1 0 1.143080 0.999652 2.077404 9 1 0 -1.458093 0.700821 2.044665 10 1 0 0.952468 1.609481 -1.215907 11 1 0 1.140858 0.022078 -2.058750 12 1 0 -1.328767 1.356044 -1.229698 13 1 0 -1.147208 -0.222923 -2.087717 14 1 0 -2.404683 -0.510881 0.104448 15 6 0 -0.906329 -2.655292 1.220502 16 6 0 -0.591443 -1.818121 0.008267 17 6 0 0.932668 -1.637916 0.052845 18 6 0 1.358285 -2.365518 1.303126 19 1 0 -0.930861 -2.326576 -0.927473 20 1 0 1.442402 -2.073602 -0.839784 21 8 0 0.258194 -2.953612 1.936930 22 8 0 -1.939464 -3.123228 1.669530 23 8 0 2.440093 -2.555104 1.833837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343902 0.000000 3 C 2.392265 1.494932 0.000000 4 C 2.845674 2.458894 1.529474 0.000000 5 C 2.456993 2.844392 2.512377 1.527463 0.000000 6 C 1.493693 2.392005 2.596429 2.509392 1.529043 7 H 3.357358 2.188265 1.115010 2.207455 3.499972 8 H 2.172363 1.094437 2.246783 3.309571 3.864764 9 H 1.094390 2.171241 3.441679 3.865326 3.305250 10 H 3.279017 2.766688 2.170435 1.119932 2.181083 11 H 3.853796 3.431318 2.175723 1.119721 2.183267 12 H 2.757822 3.267618 3.264336 2.182431 1.119798 13 H 3.430889 3.857255 3.277846 2.184259 1.119617 14 H 2.187692 3.357054 3.710263 3.498750 2.209104 15 C 3.005073 3.485416 3.558103 4.281621 3.851545 16 C 2.513336 2.893350 2.558157 2.914117 2.488538 17 C 2.883615 2.498735 1.599998 2.492556 2.933108 18 C 3.445067 2.974530 2.581797 3.858311 4.285397 19 H 3.466586 3.894428 3.320429 3.285209 2.694662 20 H 3.899127 3.454782 2.216905 2.723349 3.343474 21 O 3.518119 3.529359 3.557408 4.679139 4.674923 22 O 3.683455 4.424370 4.698485 5.313190 4.631669 23 O 4.360350 3.625792 3.233651 4.641331 5.315817 6 7 8 9 10 6 C 0.000000 7 H 3.711008 0.000000 8 H 3.441759 2.474668 0.000000 9 H 2.246196 4.330960 2.618487 0.000000 10 H 3.267754 2.527508 3.354716 4.155455 0.000000 11 H 3.267749 2.545559 4.250109 4.904412 1.807131 12 H 2.168964 4.177080 4.144149 3.341781 2.295312 13 H 2.176828 4.197559 4.907987 4.245766 2.919999 14 H 1.114355 4.824443 4.331384 2.475621 4.184464 15 C 2.581475 4.390959 4.277029 3.499598 5.251620 16 C 1.610005 3.518419 3.902531 3.353069 3.953571 17 C 2.565103 2.229725 3.331648 3.892656 3.486504 18 C 3.539586 2.862196 3.459796 4.228983 4.723434 19 H 2.227439 4.223098 4.939060 4.275127 4.372947 20 H 3.353945 2.529490 4.247878 4.942706 3.734515 21 O 3.540440 4.086650 4.053524 4.038828 5.589653 22 O 3.240554 5.572743 5.163970 3.872440 6.252004 23 O 4.671314 3.095574 3.791815 5.083438 5.371940 11 12 13 14 15 11 H 0.000000 12 H 2.926745 0.000000 13 H 2.301328 1.806182 0.000000 14 H 4.187401 2.534354 2.543570 0.000000 15 C 4.702423 4.719402 4.113241 2.844141 0.000000 16 C 3.264929 3.485904 2.691966 2.237401 1.506493 17 C 2.694023 3.965199 3.303043 3.522893 2.404244 18 C 4.129177 5.242658 4.729273 4.363075 2.284572 19 H 3.329862 3.716363 2.412120 2.556121 2.173121 20 H 2.443088 4.426497 3.418834 4.258372 3.178000 21 O 5.059574 5.578451 5.062568 4.051646 1.399420 22 O 5.769004 5.370507 4.812104 3.080627 1.219819 23 O 4.845835 6.235915 5.803997 5.535475 3.403638 16 17 18 19 20 16 C 0.000000 17 C 1.535375 0.000000 18 C 2.403693 1.507898 0.000000 19 H 1.117739 2.215405 3.196448 0.000000 20 H 2.218330 1.116440 2.164338 2.388318 0.000000 21 O 2.393943 2.394942 1.399200 3.164148 3.144346 22 O 2.506044 3.615103 3.403458 2.897647 4.339976 23 O 3.614700 2.507089 1.219797 4.363530 2.894043 21 22 23 21 O 0.000000 22 O 2.220355 0.000000 23 O 2.220387 4.419308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983180 0.634724 1.479585 2 6 0 0.997655 -0.708620 1.443642 3 6 0 1.112785 -1.296799 0.074113 4 6 0 2.362750 -0.730616 -0.601398 5 6 0 2.352750 0.796076 -0.553899 6 6 0 1.089409 1.298537 0.145724 7 1 0 1.101379 -2.411750 0.073572 8 1 0 0.929501 -1.371035 2.312177 9 1 0 0.906547 1.246370 2.383856 10 1 0 3.271018 -1.124060 -0.077472 11 1 0 2.405165 -1.083673 -1.663155 12 1 0 3.249806 1.169759 0.002518 13 1 0 2.399882 1.216502 -1.590510 14 1 0 1.049208 2.410653 0.203767 15 6 0 -1.465709 1.141103 -0.186845 16 6 0 -0.126190 0.775504 -0.771268 17 6 0 -0.122540 -0.759760 -0.789344 18 6 0 -1.451081 -1.143422 -0.188064 19 1 0 -0.003711 1.211630 -1.793096 20 1 0 -0.031050 -1.176368 -1.821093 21 8 0 -2.201801 -0.006223 0.129680 22 8 0 -2.019936 2.204681 0.035850 23 8 0 -1.987738 -2.214506 0.041465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3000422 0.8747303 0.6566506 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1693082923 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155174638595 A.U. after 11 cycles Convg = 0.8221D-08 -V/T = 0.9967 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 -0.000416482 -0.000163118 0.000092510 2 6 0.000747871 0.000099853 0.000127355 3 6 -0.007208203 -0.031970152 -0.001001853 4 6 -0.000759975 0.000274701 -0.000134118 5 6 0.000529216 0.000870903 0.000165282 6 6 0.015932050 -0.032711555 -0.003085604 7 1 0.000011077 -0.000019149 -0.000029582 8 1 -0.000051625 0.000125868 0.000011350 9 1 -0.000119097 -0.000133460 0.000132371 10 1 0.000179767 -0.000089384 0.000069332 11 1 0.000134857 0.000103348 -0.000010745 12 1 -0.000021714 0.000116830 -0.000067615 13 1 -0.000080946 0.000009670 -0.000020998 14 1 -0.000039243 -0.000254369 -0.000099198 15 6 -0.000030155 -0.000528101 -0.000374248 16 6 -0.015417137 0.032659368 0.001882175 17 6 0.006714399 0.032805966 0.001602030 18 6 0.000289063 -0.000486394 -0.000498826 19 1 -0.000515063 -0.000327399 0.001320631 20 1 0.000219342 -0.000804331 -0.000246473 21 8 -0.000008892 0.000017966 -0.000160130 22 8 -0.000283313 0.000191993 0.000146489 23 8 0.000194204 0.000210947 0.000179864 ------------------------------------------------------------------- Cartesian Forces: Max 0.032805966 RMS 0.008381408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023434089 RMS 0.002986616 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -5.14D-05 DEPred=-3.45D-05 R= 1.49D+00 SS= 1.41D+00 RLast= 5.41D-02 DXNew= 5.0454D+00 1.6218D-01 Trust test= 1.49D+00 RLast= 5.41D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00429 0.00873 0.01286 0.01730 0.02103 Eigenvalues --- 0.02195 0.02463 0.02916 0.02997 0.03275 Eigenvalues --- 0.03623 0.03974 0.04339 0.04782 0.04971 Eigenvalues --- 0.05267 0.05600 0.06156 0.06484 0.06723 Eigenvalues --- 0.06995 0.07214 0.07358 0.07828 0.08436 Eigenvalues --- 0.08649 0.09325 0.09820 0.10405 0.12062 Eigenvalues --- 0.12451 0.15316 0.15991 0.16122 0.18687 Eigenvalues --- 0.22281 0.24864 0.24993 0.25438 0.26977 Eigenvalues --- 0.27755 0.29440 0.30747 0.31030 0.31101 Eigenvalues --- 0.31327 0.31429 0.32521 0.33708 0.33747 Eigenvalues --- 0.33816 0.34084 0.38544 0.40238 0.42976 Eigenvalues --- 0.46975 0.47257 0.53754 0.61249 0.96948 Eigenvalues --- 1.071151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.45633556D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74639 -0.43154 -0.31228 -0.13252 0.12995 Iteration 1 RMS(Cart)= 0.00632216 RMS(Int)= 0.00004577 Iteration 2 RMS(Cart)= 0.00002351 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53961 -0.00192 -0.00046 0.00214 0.00167 2.54128 R2 2.82267 -0.00057 0.00054 0.00019 0.00072 2.82339 R3 2.06810 0.00013 0.00002 0.00026 0.00028 2.06838 R4 2.82501 -0.00133 0.00075 0.00010 0.00086 2.82587 R5 2.06819 0.00004 -0.00007 0.00014 0.00006 2.06825 R6 2.89029 -0.00004 0.00045 -0.00008 0.00039 2.89068 R7 2.10706 0.00001 -0.00036 0.00013 -0.00023 2.10683 R8 3.02356 -0.02282 0.00000 0.00000 0.00001 3.02357 R9 4.18934 -0.00843 0.00643 0.00117 0.00762 4.19696 R10 2.88649 -0.00132 -0.00116 -0.00023 -0.00140 2.88509 R11 2.11637 -0.00005 -0.00007 0.00015 0.00007 2.11644 R12 2.11597 0.00002 0.00015 -0.00011 0.00004 2.11600 R13 2.88947 0.00190 0.00170 -0.00154 0.00021 2.88968 R14 2.11611 0.00012 0.00057 0.00021 0.00078 2.11689 R15 2.11577 0.00003 -0.00006 0.00015 0.00009 2.11586 R16 5.09217 -0.00417 0.01772 0.01297 0.03068 5.12285 R17 2.10583 0.00007 0.00027 -0.00017 0.00010 2.10592 R18 3.04247 -0.02343 0.00000 0.00000 -0.00001 3.04246 R19 4.20925 -0.00889 -0.00061 0.00014 -0.00049 4.20876 R20 2.84686 -0.00037 0.00154 -0.00059 0.00094 2.84780 R21 2.64452 0.00082 -0.00019 0.00025 0.00006 2.64458 R22 2.30512 0.00022 -0.00008 0.00019 0.00010 2.30523 R23 2.90144 0.00262 0.00060 -0.00079 -0.00018 2.90126 R24 2.11222 0.00700 -0.00240 -0.00026 -0.00267 2.10955 R25 2.84951 -0.00026 0.00060 -0.00049 0.00012 2.84963 R26 2.10977 0.00620 0.00129 -0.00049 0.00079 2.11056 R27 2.64411 0.00094 -0.00058 0.00036 -0.00020 2.64390 R28 2.30508 0.00022 0.00010 0.00014 0.00024 2.30533 A1 2.00378 -0.00018 0.00019 -0.00053 -0.00035 2.00343 A2 2.19138 0.00017 -0.00109 0.00087 -0.00024 2.19115 A3 2.08802 0.00002 0.00090 -0.00033 0.00055 2.08857 A4 2.00272 -0.00102 0.00054 -0.00055 0.00000 2.00272 A5 2.19335 0.00043 -0.00126 0.00035 -0.00092 2.19242 A6 2.08711 0.00059 0.00074 0.00020 0.00093 2.08804 A7 1.89854 0.00089 -0.00051 -0.00059 -0.00110 1.89744 A8 1.97478 -0.00055 0.00007 0.00032 0.00039 1.97517 A9 1.87850 -0.00091 -0.00088 0.00100 0.00009 1.87859 A10 2.37758 0.00093 -0.00214 0.00051 -0.00164 2.37594 A11 1.95876 -0.00061 0.00137 -0.00041 0.00093 1.95970 A12 1.84251 0.00047 0.00082 0.00012 0.00099 1.84350 A13 1.59479 -0.00038 0.00063 -0.00041 0.00026 1.59504 A14 1.90442 0.00076 -0.00091 -0.00040 -0.00129 1.90314 A15 1.61944 -0.00054 0.00122 0.00039 0.00160 1.62104 A16 1.92934 -0.00023 0.00043 -0.00048 0.00002 1.92936 A17 1.90300 0.00019 -0.00207 0.00011 -0.00201 1.90099 A18 1.91032 -0.00017 -0.00017 -0.00007 -0.00022 1.91010 A19 1.91973 0.00041 0.00017 0.00109 0.00125 1.92098 A20 1.92291 -0.00011 0.00112 0.00026 0.00134 1.92425 A21 1.87770 -0.00009 0.00045 -0.00092 -0.00044 1.87726 A22 1.92632 -0.00167 0.00030 0.00057 0.00094 1.92727 A23 1.92170 0.00069 0.00019 -0.00031 -0.00010 1.92160 A24 1.92437 -0.00029 0.00166 -0.00015 0.00145 1.92582 A25 1.71688 0.00020 0.00150 0.00040 0.00187 1.71875 A26 1.90167 0.00174 -0.00067 -0.00010 -0.00091 1.90076 A27 1.91242 0.00010 -0.00005 -0.00012 -0.00016 1.91227 A28 1.87656 -0.00051 -0.00149 0.00010 -0.00132 1.87524 A29 2.64160 -0.00092 -0.00242 -0.00050 -0.00288 2.63873 A30 1.10753 0.00057 0.00555 0.00355 0.00911 1.11664 A31 1.89792 0.00017 -0.00114 -0.00148 -0.00255 1.89536 A32 1.97625 -0.00042 0.00248 0.00014 0.00261 1.97886 A33 1.88656 -0.00098 -0.00332 -0.00096 -0.00430 1.88226 A34 2.38190 0.00126 -0.00352 -0.00078 -0.00444 2.37746 A35 1.96231 -0.00049 0.00065 0.00036 0.00103 1.96334 A36 1.83016 0.00132 0.00312 0.00323 0.00636 1.83652 A37 1.90354 0.00050 -0.00198 -0.00110 -0.00309 1.90045 A38 1.63742 -0.00141 -0.00480 -0.00298 -0.00776 1.62966 A39 1.93529 -0.00067 0.00058 -0.00076 -0.00021 1.93508 A40 2.32734 0.00022 -0.00035 -0.00017 -0.00048 2.32687 A41 2.02035 0.00045 -0.00025 0.00095 0.00075 2.02110 A42 1.95148 -0.00252 -0.00129 0.00083 -0.00041 1.95106 A43 1.90684 0.00085 0.00096 -0.00001 0.00091 1.90774 A44 1.82280 0.00030 -0.00070 0.00048 -0.00020 1.82260 A45 1.93627 -0.00215 -0.00184 -0.00336 -0.00521 1.93105 A46 1.95966 -0.00130 0.00205 0.00190 0.00397 1.96363 A47 1.90827 0.00155 -0.00038 0.00018 -0.00020 1.90808 A48 1.96022 -0.00269 -0.00428 0.00015 -0.00410 1.95611 A49 1.82103 -0.00012 -0.00010 0.00048 0.00034 1.82137 A50 1.96514 -0.00274 -0.00077 -0.00018 -0.00089 1.96425 A51 1.92385 -0.00125 0.00129 -0.00173 -0.00037 1.92347 A52 1.93529 -0.00046 0.00076 -0.00086 -0.00009 1.93520 A53 2.32688 0.00017 -0.00089 0.00006 -0.00080 2.32608 A54 2.02070 0.00028 0.00019 0.00074 0.00097 2.02167 A55 1.17585 -0.00540 -0.00430 -0.00340 -0.00770 1.16815 A56 1.91002 0.00098 -0.00033 0.00064 0.00029 1.91031 D1 -0.00350 0.00019 0.00156 -0.00032 0.00122 -0.00228 D2 -3.14053 0.00049 -0.00591 -0.00001 -0.00591 3.13674 D3 -3.14013 -0.00021 0.00782 -0.00146 0.00633 -3.13380 D4 0.00603 0.00009 0.00036 -0.00115 -0.00081 0.00522 D5 -0.97211 -0.00147 -0.00067 -0.00125 -0.00197 -0.97407 D6 3.11644 -0.00066 -0.00255 -0.00067 -0.00323 3.11321 D7 1.00559 -0.00033 0.00068 0.00130 0.00199 1.00759 D8 0.95477 0.00112 0.00709 0.00572 0.01275 0.96752 D9 2.16484 -0.00109 -0.00653 -0.00018 -0.00675 2.15809 D10 -0.02980 -0.00028 -0.00841 0.00040 -0.00801 -0.03782 D11 -2.14065 0.00004 -0.00518 0.00237 -0.00279 -2.14344 D12 -2.19147 0.00150 0.00123 0.00679 0.00796 -2.18351 D13 0.97266 0.00106 -0.00121 0.00103 -0.00013 0.97253 D14 -3.12111 0.00055 0.00024 0.00028 0.00053 -3.12058 D15 -1.01565 0.00053 -0.00146 0.00067 -0.00078 -1.01643 D16 -1.00038 -0.00021 0.00015 0.00205 0.00218 -0.99820 D17 -2.17319 0.00078 0.00577 0.00074 0.00654 -2.16665 D18 0.01622 0.00027 0.00721 -0.00001 0.00720 0.02342 D19 2.12168 0.00025 0.00552 0.00037 0.00589 2.12756 D20 2.13695 -0.00049 0.00713 0.00176 0.00885 2.14580 D21 -0.92269 -0.00081 0.00030 0.00013 0.00041 -0.92227 D22 1.18971 -0.00032 -0.00056 0.00125 0.00068 1.19040 D23 -3.04380 -0.00041 -0.00127 0.00016 -0.00112 -3.04493 D24 -3.12141 -0.00032 -0.00039 0.00045 0.00006 -3.12135 D25 -1.00901 0.00017 -0.00124 0.00157 0.00033 -1.00868 D26 1.04066 0.00007 -0.00195 0.00048 -0.00147 1.03918 D27 1.08907 -0.00120 -0.00054 0.00108 0.00050 1.08957 D28 -3.08172 -0.00072 -0.00140 0.00219 0.00077 -3.08094 D29 -1.03205 -0.00081 -0.00211 0.00111 -0.00104 -1.03308 D30 1.52858 0.00045 -0.00203 0.00022 -0.00182 1.52677 D31 -2.64220 0.00094 -0.00289 0.00133 -0.00154 -2.64375 D32 -0.59253 0.00084 -0.00360 0.00025 -0.00335 -0.59589 D33 0.97496 0.00048 -0.00367 -0.00257 -0.00626 0.96871 D34 -1.03775 0.00124 -0.00081 -0.00335 -0.00417 -1.04192 D35 -1.05051 -0.00035 -0.00308 -0.00242 -0.00552 -1.05603 D36 -3.06322 0.00041 -0.00021 -0.00320 -0.00343 -3.06665 D37 3.12414 -0.00030 -0.00469 -0.00179 -0.00650 3.11764 D38 1.11143 0.00046 -0.00182 -0.00258 -0.00442 1.10701 D39 -0.00773 -0.00068 0.00027 -0.00215 -0.00187 -0.00960 D40 2.09238 0.00085 -0.00026 -0.00211 -0.00246 2.08992 D41 -2.12300 0.00048 -0.00096 -0.00227 -0.00325 -2.12626 D42 -0.99356 0.00115 0.00543 0.00165 0.00709 -0.98648 D43 -2.11016 -0.00104 0.00246 -0.00268 -0.00019 -2.11036 D44 -0.01005 0.00050 0.00194 -0.00264 -0.00078 -0.01083 D45 2.05775 0.00012 0.00124 -0.00280 -0.00158 2.05617 D46 -3.09599 0.00080 0.00763 0.00112 0.00876 -3.08723 D47 2.10593 -0.00112 0.00109 -0.00237 -0.00125 2.10468 D48 -2.07715 0.00042 0.00057 -0.00233 -0.00184 -2.07898 D49 -0.00935 0.00004 -0.00013 -0.00250 -0.00263 -0.01198 D50 1.12010 0.00072 0.00626 0.00142 0.00771 1.12780 D51 0.93411 0.00130 -0.00017 0.00293 0.00279 0.93691 D52 3.13684 0.00053 0.00274 0.00225 0.00498 -3.14136 D53 -1.08042 0.00168 0.00263 0.00308 0.00572 -1.07470 D54 -1.17798 0.00037 -0.00017 0.00302 0.00290 -1.17507 D55 1.02475 -0.00040 0.00275 0.00234 0.00510 1.02984 D56 3.09068 0.00076 0.00263 0.00317 0.00583 3.09651 D57 3.05648 -0.00008 0.00206 0.00303 0.00511 3.06159 D58 -1.02398 -0.00085 0.00498 0.00235 0.00730 -1.01668 D59 1.04195 0.00030 0.00486 0.00319 0.00804 1.04999 D60 1.23045 0.00115 -0.00543 -0.00278 -0.00820 1.22224 D61 -1.80198 0.00153 0.00565 0.00452 0.00993 -1.79206 D62 3.12457 0.00072 -0.00449 -0.00318 -0.00755 3.11701 D63 1.07840 -0.00129 -0.00622 -0.00280 -0.00907 1.06933 D64 -0.93055 -0.00073 -0.00527 -0.00386 -0.00914 -0.93969 D65 3.10081 -0.00089 -0.00746 -0.00334 -0.01084 3.08997 D66 1.09186 -0.00032 -0.00651 -0.00439 -0.01091 1.08095 D67 -1.07708 -0.00047 -0.00594 -0.00168 -0.00767 -1.08475 D68 -3.08603 0.00010 -0.00499 -0.00274 -0.00774 -3.09377 D69 -2.05295 0.00026 0.00240 -0.00731 -0.00486 -2.05781 D70 0.00692 0.00018 0.00252 -0.00662 -0.00411 0.00281 D71 2.12189 -0.00234 0.00359 -0.00585 -0.00225 2.11963 D72 1.11163 0.00052 -0.00026 -0.00849 -0.00872 1.10291 D73 -3.11168 0.00044 -0.00014 -0.00781 -0.00797 -3.11965 D74 -0.99671 -0.00209 0.00093 -0.00704 -0.00612 -1.00283 D75 0.00903 -0.00062 -0.00661 0.00729 0.00068 0.00970 D76 3.13206 -0.00083 -0.00446 0.00824 0.00378 3.13584 D77 -0.02860 0.00036 0.00604 0.00413 0.01019 -0.01841 D78 2.07154 -0.00208 0.00078 0.00466 0.00547 2.07701 D79 -2.12542 -0.00512 0.00195 0.00278 0.00476 -2.12067 D80 -2.11877 0.00272 0.00743 0.00290 0.01033 -2.10844 D81 -0.01863 0.00028 0.00217 0.00344 0.00561 -0.01302 D82 2.06759 -0.00276 0.00334 0.00156 0.00490 2.07249 D83 2.06503 0.00583 0.00896 0.00564 0.01462 2.07965 D84 -2.11802 0.00339 0.00370 0.00617 0.00990 -2.10812 D85 -0.03179 0.00035 0.00488 0.00429 0.00919 -0.02261 D86 2.68592 0.00129 0.00012 -0.00008 -0.00001 2.68591 D87 -1.56495 -0.00056 -0.00061 -0.00046 -0.00115 -1.56610 D88 2.09037 -0.00028 -0.00898 0.00121 -0.00775 2.08262 D89 -1.08028 -0.00062 -0.00201 -0.00185 -0.00387 -1.08415 D90 0.02541 -0.00068 -0.00625 0.00063 -0.00563 0.01978 D91 3.13794 -0.00103 0.00071 -0.00243 -0.00175 3.13619 D92 -2.08850 0.00329 -0.00608 0.00147 -0.00457 -2.09307 D93 1.02403 0.00294 0.00088 -0.00160 -0.00069 1.02334 D94 -0.02201 0.00081 0.00811 -0.00488 0.00323 -0.01877 D95 -3.14013 0.00109 0.00252 -0.00240 0.00012 -3.14000 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.031016 0.001800 NO RMS Displacement 0.006321 0.001200 NO Predicted change in Energy=-3.698258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771306 0.341331 1.271101 2 6 0 0.564323 0.496718 1.291128 3 6 0 1.279366 -0.079680 0.111020 4 6 0 0.688902 0.524944 -1.164014 5 6 0 -0.828526 0.357839 -1.183316 6 6 0 -1.300544 -0.376307 0.072287 7 1 0 2.385960 0.044940 0.164817 8 1 0 1.136011 0.997373 2.078771 9 1 0 -1.465091 0.699278 2.038272 10 1 0 0.956382 1.611606 -1.208233 11 1 0 1.144942 0.028142 -2.057901 12 1 0 -1.325750 1.360747 -1.225874 13 1 0 -1.145697 -0.212891 -2.092885 14 1 0 -2.405783 -0.517364 0.093505 15 6 0 -0.903658 -2.650371 1.227853 16 6 0 -0.591918 -1.820594 0.009122 17 6 0 0.932227 -1.640327 0.048722 18 6 0 1.362346 -2.366934 1.298117 19 1 0 -0.937110 -2.337853 -0.917951 20 1 0 1.438504 -2.077728 -0.845559 21 8 0 0.263597 -2.948541 1.939945 22 8 0 -1.936909 -3.109324 1.685943 23 8 0 2.446742 -2.556725 1.823743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344786 0.000000 3 C 2.393385 1.495385 0.000000 4 C 2.845294 2.458462 1.529683 0.000000 5 C 2.455139 2.842919 2.511959 1.526723 0.000000 6 C 1.494073 2.392797 2.597196 2.509699 1.529153 7 H 3.358577 2.188845 1.114887 2.208212 3.499755 8 H 2.172689 1.094470 2.247807 3.307377 3.861297 9 H 1.094539 2.172045 3.442837 3.863252 3.301579 10 H 3.278048 2.764686 2.169146 1.119972 2.181388 11 H 3.853874 3.431133 2.175756 1.119741 2.183615 12 H 2.753452 3.264080 3.263242 2.182021 1.120209 13 H 3.429830 3.857364 3.279615 2.184709 1.119663 14 H 2.189887 3.359195 3.711092 3.499262 2.209975 15 C 2.994941 3.473203 3.552656 4.282511 3.855996 16 C 2.509719 2.889700 2.557904 2.918612 2.494686 17 C 2.884996 2.499177 1.600002 2.493658 2.934422 18 C 3.447883 2.972775 2.578297 3.857275 4.287401 19 H 3.463737 3.894756 3.327296 3.301525 2.710897 20 H 3.900687 3.457947 2.220938 2.727126 3.344471 21 O 3.513067 3.518695 3.550651 4.677664 4.677568 22 O 3.665753 4.406311 4.690794 5.312724 4.634908 23 O 4.365773 3.626389 3.229851 4.638251 5.316433 6 7 8 9 10 6 C 0.000000 7 H 3.711647 0.000000 8 H 3.442350 2.476433 0.000000 9 H 2.247011 4.332273 2.618441 0.000000 10 H 3.268829 2.526539 3.348722 4.151587 0.000000 11 H 3.268284 2.545758 4.248711 4.903196 1.806890 12 H 2.168689 4.176382 4.136785 3.333408 2.295947 13 H 2.176844 4.199559 4.906490 4.242703 2.920640 14 H 1.114406 4.825150 4.333591 2.479362 4.187027 15 C 2.581515 4.383644 4.265014 3.491723 5.249639 16 C 1.610001 3.517416 3.900016 3.351064 3.957169 17 C 2.565847 2.228664 3.334679 3.896049 3.486487 18 C 3.543478 2.854696 3.461099 4.236022 4.719679 19 H 2.227178 4.229999 4.939829 4.271087 4.389511 20 H 3.352560 2.534611 4.254345 4.945615 3.738337 21 O 3.542750 4.076326 4.043590 4.037897 5.584436 22 O 3.237009 5.563308 5.144133 3.853854 6.247765 23 O 4.675893 3.086162 3.796666 5.094116 5.365542 11 12 13 14 15 11 H 0.000000 12 H 2.927871 0.000000 13 H 2.303551 1.805676 0.000000 14 H 4.187335 2.536638 2.541815 0.000000 15 C 4.708224 4.721018 4.126402 2.844792 0.000000 16 C 3.272169 3.490652 2.703666 2.235091 1.506989 17 C 2.695718 3.966044 3.307842 3.522125 2.404374 18 C 4.128741 5.243281 4.735934 4.367012 2.284742 19 H 3.351471 3.731689 2.437097 2.548377 2.168701 20 H 2.447578 4.428189 3.422211 4.253836 3.180044 21 O 5.061639 5.578387 5.072831 4.055312 1.399452 22 O 5.775626 5.369704 4.826476 3.077979 1.219873 23 O 4.841836 6.235259 5.808541 5.540732 3.404267 16 17 18 19 20 16 C 0.000000 17 C 1.535280 0.000000 18 C 2.403985 1.507961 0.000000 19 H 1.116324 2.217076 3.193635 0.000000 20 H 2.217930 1.116859 2.164437 2.390910 0.000000 21 O 2.394212 2.394831 1.399092 3.159464 3.146070 22 O 2.506302 3.615299 3.403914 2.893964 4.343513 23 O 3.614996 2.506838 1.219925 4.360647 2.893295 21 22 23 21 O 0.000000 22 O 2.220945 0.000000 23 O 2.221068 4.420491 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980592 0.648299 1.471574 2 6 0 0.987628 -0.696263 1.448055 3 6 0 1.105336 -1.297892 0.084103 4 6 0 2.361769 -0.743867 -0.589960 5 6 0 2.359673 0.782459 -0.555207 6 6 0 1.094686 1.298852 0.131418 7 1 0 1.087128 -2.412592 0.093302 8 1 0 0.918272 -1.349420 2.323520 9 1 0 0.909138 1.268582 2.370550 10 1 0 3.264053 -1.139094 -0.057029 11 1 0 2.408156 -1.107399 -1.648030 12 1 0 3.254967 1.155998 0.004959 13 1 0 2.417525 1.195506 -1.594289 14 1 0 1.057583 2.411768 0.175481 15 6 0 -1.462025 1.142430 -0.189489 16 6 0 -0.125017 0.772312 -0.778080 17 6 0 -0.123829 -0.762926 -0.789378 18 6 0 -1.453797 -1.142297 -0.188371 19 1 0 -0.010860 1.207267 -1.799825 20 1 0 -0.032190 -1.183463 -1.819973 21 8 0 -2.200327 -0.002671 0.130070 22 8 0 -2.010540 2.208198 0.037143 23 8 0 -1.992116 -2.212251 0.043206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002675 0.8756823 0.6569081 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2093276054 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155221263106 A.U. after 12 cycles Convg = 0.2815D-08 -V/T = 0.9967 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 0.000427720 0.000372081 0.000044184 2 6 -0.000356630 0.000236128 -0.000281858 3 6 -0.007507868 -0.032105513 -0.001045449 4 6 -0.000153969 0.000159498 0.000093752 5 6 -0.000073339 0.000357801 0.000051480 6 6 0.016425004 -0.032713192 -0.002212277 7 1 0.000056664 0.000111795 -0.000055162 8 1 -0.000007052 -0.000126882 0.000024353 9 1 -0.000001012 -0.000351359 0.000118291 10 1 0.000040851 -0.000028210 -0.000043801 11 1 0.000030818 0.000060986 -0.000013295 12 1 0.000064173 -0.000045067 -0.000012705 13 1 0.000087104 -0.000089921 0.000029271 14 1 0.000001739 0.000078305 -0.000034523 15 6 -0.000030554 0.000003815 -0.000079495 16 6 -0.015504216 0.032765341 0.001979901 17 6 0.006571591 0.032513897 0.001533820 18 6 0.000352452 -0.000356936 -0.000330749 19 1 -0.000406941 -0.000404879 0.000245899 20 1 0.000174259 -0.000307809 -0.000035297 21 8 -0.000036808 -0.000286550 -0.000113510 22 8 -0.000021482 0.000056838 0.000047077 23 8 -0.000132506 0.000099834 0.000090093 ------------------------------------------------------------------- Cartesian Forces: Max 0.032765341 RMS 0.008388767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023562535 RMS 0.002991631 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 14 15 16 17 18 19 DE= -4.66D-05 DEPred=-3.70D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 6.78D-02 DXNew= 5.0454D+00 2.0338D-01 Trust test= 1.26D+00 RLast= 6.78D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00431 0.00809 0.01048 0.01645 0.02090 Eigenvalues --- 0.02154 0.02591 0.02874 0.02997 0.03440 Eigenvalues --- 0.03700 0.03928 0.04465 0.04826 0.04943 Eigenvalues --- 0.05195 0.05587 0.06175 0.06408 0.06715 Eigenvalues --- 0.06994 0.07088 0.07280 0.07821 0.08470 Eigenvalues --- 0.08691 0.09402 0.09748 0.10423 0.11657 Eigenvalues --- 0.12209 0.15313 0.15955 0.16157 0.18712 Eigenvalues --- 0.22354 0.24535 0.25016 0.25347 0.26836 Eigenvalues --- 0.28099 0.29462 0.30911 0.31048 0.31158 Eigenvalues --- 0.31423 0.31580 0.32611 0.33705 0.33764 Eigenvalues --- 0.33875 0.34101 0.38516 0.40134 0.42986 Eigenvalues --- 0.46974 0.47479 0.53829 0.62347 0.96977 Eigenvalues --- 1.072751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.55023595D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28579 -0.14103 -0.26052 0.02148 0.09429 Iteration 1 RMS(Cart)= 0.00370619 RMS(Int)= 0.00001663 Iteration 2 RMS(Cart)= 0.00001097 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001300 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54128 -0.00291 0.00053 -0.00192 -0.00139 2.53989 R2 2.82339 -0.00063 0.00014 0.00045 0.00058 2.82397 R3 2.06838 -0.00003 0.00007 -0.00015 -0.00008 2.06830 R4 2.82587 -0.00150 0.00036 -0.00017 0.00021 2.82607 R5 2.06825 -0.00004 -0.00009 -0.00010 -0.00019 2.06806 R6 2.89068 -0.00029 0.00049 -0.00013 0.00037 2.89105 R7 2.10683 0.00007 -0.00014 0.00023 0.00008 2.10692 R8 3.02357 -0.02278 0.00000 0.00000 0.00000 3.02356 R9 4.19696 -0.00872 0.00491 -0.00086 0.00405 4.20101 R10 2.88509 -0.00125 -0.00046 -0.00029 -0.00076 2.88433 R11 2.11644 -0.00002 0.00018 -0.00021 -0.00003 2.11641 R12 2.11600 0.00000 0.00020 -0.00014 0.00006 2.11606 R13 2.88968 0.00182 0.00007 0.00051 0.00058 2.89026 R14 2.11689 -0.00007 0.00038 -0.00024 0.00014 2.11703 R15 2.11586 0.00000 0.00018 -0.00005 0.00013 2.11598 R16 5.12285 -0.00456 0.00659 0.00605 0.01265 5.13551 R17 2.10592 -0.00001 0.00001 0.00011 0.00012 2.10605 R18 3.04246 -0.02356 0.00000 0.00000 0.00000 3.04246 R19 4.20876 -0.00855 -0.00111 -0.00056 -0.00166 4.20710 R20 2.84780 -0.00034 0.00034 -0.00004 0.00029 2.84808 R21 2.64458 0.00064 -0.00018 0.00007 -0.00010 2.64448 R22 2.30523 0.00001 -0.00007 0.00004 -0.00003 2.30520 R23 2.90126 0.00236 -0.00007 -0.00037 -0.00045 2.90081 R24 2.10955 0.00764 -0.00076 0.00018 -0.00059 2.10896 R25 2.84963 -0.00011 0.00010 0.00020 0.00031 2.84994 R26 2.11056 0.00605 0.00093 -0.00012 0.00081 2.11137 R27 2.64390 0.00083 -0.00015 0.00016 0.00003 2.64393 R28 2.30533 -0.00009 0.00000 -0.00008 -0.00008 2.30525 A1 2.00343 -0.00022 0.00012 -0.00028 -0.00017 2.00326 A2 2.19115 0.00019 0.00002 0.00023 0.00025 2.19140 A3 2.08857 0.00004 -0.00016 0.00008 -0.00007 2.08850 A4 2.00272 -0.00083 -0.00013 0.00029 0.00016 2.00289 A5 2.19242 0.00042 -0.00043 -0.00005 -0.00049 2.19193 A6 2.08804 0.00041 0.00057 -0.00024 0.00032 2.08836 A7 1.89744 0.00094 -0.00053 0.00012 -0.00041 1.89703 A8 1.97517 -0.00055 0.00015 0.00006 0.00020 1.97538 A9 1.87859 -0.00091 -0.00004 0.00053 0.00049 1.87908 A10 2.37594 0.00094 -0.00098 0.00068 -0.00030 2.37564 A11 1.95970 -0.00069 0.00022 -0.00051 -0.00029 1.95941 A12 1.84350 0.00046 0.00065 -0.00024 0.00041 1.84391 A13 1.59504 -0.00044 0.00072 -0.00104 -0.00032 1.59472 A14 1.90314 0.00079 -0.00042 0.00006 -0.00036 1.90278 A15 1.62104 -0.00050 0.00065 0.00037 0.00102 1.62206 A16 1.92936 -0.00033 -0.00002 -0.00023 -0.00025 1.92911 A17 1.90099 0.00029 -0.00146 0.00080 -0.00066 1.90033 A18 1.91010 -0.00008 -0.00029 0.00022 -0.00007 1.91003 A19 1.92098 0.00033 0.00115 -0.00027 0.00088 1.92187 A20 1.92425 -0.00010 0.00098 -0.00026 0.00072 1.92497 A21 1.87726 -0.00009 -0.00042 -0.00024 -0.00065 1.87661 A22 1.92727 -0.00181 0.00036 -0.00037 0.00002 1.92728 A23 1.92160 0.00066 -0.00048 -0.00026 -0.00071 1.92089 A24 1.92582 -0.00028 0.00089 -0.00051 0.00036 1.92618 A25 1.71875 0.00023 0.00185 0.00085 0.00267 1.72142 A26 1.90076 0.00168 0.00026 0.00013 0.00033 1.90109 A27 1.91227 0.00026 -0.00059 0.00065 0.00006 1.91233 A28 1.87524 -0.00045 -0.00047 0.00039 -0.00006 1.87518 A29 2.63873 -0.00091 -0.00164 -0.00084 -0.00240 2.63632 A30 1.11664 0.00041 0.00120 0.00157 0.00279 1.11943 A31 1.89536 0.00028 0.00007 -0.00006 0.00002 1.89539 A32 1.97886 -0.00047 0.00088 -0.00019 0.00069 1.97955 A33 1.88226 -0.00087 -0.00192 -0.00063 -0.00256 1.87971 A34 2.37746 0.00146 -0.00170 -0.00028 -0.00204 2.37543 A35 1.96334 -0.00061 0.00058 -0.00041 0.00017 1.96352 A36 1.83652 0.00126 0.00130 0.00149 0.00279 1.83931 A37 1.90045 0.00051 -0.00100 -0.00010 -0.00109 1.89936 A38 1.62966 -0.00137 -0.00249 -0.00142 -0.00391 1.62575 A39 1.93508 -0.00048 0.00010 -0.00014 -0.00004 1.93504 A40 2.32687 0.00025 -0.00013 0.00006 -0.00006 2.32680 A41 2.02110 0.00023 0.00004 0.00004 0.00009 2.02119 A42 1.95106 -0.00248 0.00099 0.00091 0.00192 1.95298 A43 1.90774 0.00078 0.00061 -0.00052 0.00007 1.90781 A44 1.82260 0.00026 -0.00010 0.00018 0.00008 1.82268 A45 1.93105 -0.00200 -0.00206 -0.00155 -0.00361 1.92745 A46 1.96363 -0.00142 0.00101 0.00152 0.00254 1.96617 A47 1.90808 0.00149 -0.00028 0.00007 -0.00023 1.90785 A48 1.95611 -0.00254 -0.00049 0.00097 0.00049 1.95660 A49 1.82137 -0.00021 -0.00007 0.00008 0.00001 1.82138 A50 1.96425 -0.00265 -0.00047 0.00074 0.00027 1.96452 A51 1.92347 -0.00120 -0.00179 -0.00126 -0.00305 1.92043 A52 1.93520 -0.00031 0.00017 -0.00021 -0.00003 1.93517 A53 2.32608 0.00025 -0.00012 0.00030 0.00016 2.32624 A54 2.02167 0.00005 0.00006 -0.00010 -0.00005 2.02161 A55 1.16815 -0.00536 -0.00171 -0.00116 -0.00287 1.16528 A56 1.91031 0.00077 -0.00015 0.00008 -0.00005 1.91026 D1 -0.00228 0.00020 0.00050 -0.00018 0.00031 -0.00196 D2 3.13674 0.00061 -0.00229 0.00184 -0.00044 3.13631 D3 -3.13380 -0.00030 0.00131 -0.00274 -0.00144 -3.13524 D4 0.00522 0.00012 -0.00147 -0.00072 -0.00219 0.00304 D5 -0.97407 -0.00149 0.00008 -0.00025 -0.00018 -0.97425 D6 3.11321 -0.00057 -0.00137 0.00047 -0.00092 3.11229 D7 1.00759 -0.00032 0.00066 0.00114 0.00179 1.00938 D8 0.96752 0.00098 0.00403 0.00374 0.00774 0.97525 D9 2.15809 -0.00103 -0.00069 0.00215 0.00146 2.15955 D10 -0.03782 -0.00010 -0.00214 0.00286 0.00072 -0.03710 D11 -2.14344 0.00015 -0.00011 0.00354 0.00343 -2.14001 D12 -2.18351 0.00144 0.00326 0.00614 0.00938 -2.17413 D13 0.97253 0.00112 -0.00005 0.00048 0.00045 0.97298 D14 -3.12058 0.00055 -0.00006 -0.00005 -0.00010 -3.12068 D15 -1.01643 0.00057 -0.00052 0.00042 -0.00008 -1.01652 D16 -0.99820 -0.00012 0.00024 0.00150 0.00173 -0.99647 D17 -2.16665 0.00073 0.00255 -0.00141 0.00115 -2.16550 D18 0.02342 0.00016 0.00254 -0.00194 0.00060 0.02402 D19 2.12756 0.00018 0.00208 -0.00147 0.00062 2.12819 D20 2.14580 -0.00051 0.00284 -0.00039 0.00244 2.14823 D21 -0.92227 -0.00076 -0.00147 0.00013 -0.00134 -0.92361 D22 1.19040 -0.00038 -0.00099 0.00017 -0.00083 1.18957 D23 -3.04493 -0.00037 -0.00249 0.00047 -0.00203 -3.04696 D24 -3.12135 -0.00027 -0.00142 0.00033 -0.00109 -3.12244 D25 -1.00868 0.00012 -0.00095 0.00036 -0.00058 -1.00926 D26 1.03918 0.00012 -0.00245 0.00066 -0.00178 1.03740 D27 1.08957 -0.00113 -0.00143 0.00069 -0.00075 1.08882 D28 -3.08094 -0.00075 -0.00096 0.00072 -0.00024 -3.08119 D29 -1.03308 -0.00074 -0.00246 0.00102 -0.00144 -1.03453 D30 1.52677 0.00049 -0.00243 0.00039 -0.00205 1.52472 D31 -2.64375 0.00087 -0.00196 0.00042 -0.00154 -2.64529 D32 -0.59589 0.00088 -0.00346 0.00072 -0.00274 -0.59863 D33 0.96871 0.00042 -0.00225 -0.00215 -0.00441 0.96430 D34 -1.04192 0.00124 -0.00170 -0.00285 -0.00456 -1.04648 D35 -1.05603 -0.00046 -0.00194 -0.00242 -0.00437 -1.06040 D36 -3.06665 0.00035 -0.00139 -0.00313 -0.00453 -3.07118 D37 3.11764 -0.00033 -0.00235 -0.00172 -0.00407 3.11357 D38 1.10701 0.00048 -0.00180 -0.00242 -0.00422 1.10279 D39 -0.00960 -0.00060 0.00196 -0.00044 0.00153 -0.00807 D40 2.08992 0.00076 0.00220 -0.00068 0.00149 2.09142 D41 -2.12626 0.00045 0.00188 -0.00067 0.00120 -2.12506 D42 -0.98648 0.00096 0.00378 0.00129 0.00508 -0.98140 D43 -2.11036 -0.00095 0.00304 -0.00111 0.00194 -2.10842 D44 -0.01083 0.00040 0.00328 -0.00135 0.00191 -0.00893 D45 2.05617 0.00009 0.00296 -0.00134 0.00161 2.05778 D46 -3.08723 0.00060 0.00486 0.00062 0.00549 -3.08174 D47 2.10468 -0.00098 0.00224 -0.00049 0.00175 2.10643 D48 -2.07898 0.00038 0.00247 -0.00073 0.00172 -2.07727 D49 -0.01198 0.00006 0.00215 -0.00073 0.00142 -0.01056 D50 1.12780 0.00058 0.00405 0.00124 0.00530 1.13311 D51 0.93691 0.00119 -0.00139 0.00049 -0.00089 0.93602 D52 -3.14136 0.00035 0.00024 -0.00009 0.00015 -3.14122 D53 -1.07470 0.00143 0.00015 0.00050 0.00065 -1.07405 D54 -1.17507 0.00042 -0.00119 0.00096 -0.00023 -1.17530 D55 1.02984 -0.00042 0.00044 0.00037 0.00081 1.03065 D56 3.09651 0.00066 0.00035 0.00096 0.00130 3.09781 D57 3.06159 -0.00015 -0.00044 0.00005 -0.00039 3.06120 D58 -1.01668 -0.00099 0.00119 -0.00054 0.00065 -1.01603 D59 1.04999 0.00009 0.00110 0.00005 0.00115 1.05113 D60 1.22224 0.00129 -0.00344 -0.00272 -0.00619 1.21606 D61 -1.79206 0.00144 -0.00062 0.00097 0.00029 -1.79177 D62 3.11701 0.00087 -0.00337 -0.00369 -0.00704 3.10998 D63 1.06933 -0.00123 -0.00257 -0.00211 -0.00469 1.06464 D64 -0.93969 -0.00060 -0.00340 -0.00253 -0.00593 -0.94562 D65 3.08997 -0.00070 -0.00272 -0.00174 -0.00447 3.08550 D66 1.08095 -0.00006 -0.00355 -0.00216 -0.00571 1.07523 D67 -1.08475 -0.00043 -0.00182 -0.00144 -0.00328 -1.08803 D68 -3.09377 0.00020 -0.00265 -0.00186 -0.00452 -3.09829 D69 -2.05781 0.00026 -0.00343 -0.00520 -0.00861 -2.06642 D70 0.00281 0.00009 -0.00225 -0.00526 -0.00751 -0.00470 D71 2.11963 -0.00251 -0.00219 -0.00416 -0.00634 2.11330 D72 1.10291 0.00070 -0.00503 -0.00259 -0.00761 1.09531 D73 -3.11965 0.00053 -0.00385 -0.00265 -0.00651 -3.12616 D74 -1.00283 -0.00206 -0.00379 -0.00155 -0.00533 -1.00816 D75 0.00970 -0.00050 0.00189 0.00524 0.00713 0.01683 D76 3.13584 -0.00086 0.00317 0.00313 0.00632 -3.14103 D77 -0.01841 0.00031 0.00387 0.00293 0.00680 -0.01162 D78 2.07701 -0.00204 0.00311 0.00414 0.00726 2.08427 D79 -2.12067 -0.00502 0.00067 0.00306 0.00374 -2.11693 D80 -2.10844 0.00268 0.00246 0.00202 0.00447 -2.10396 D81 -0.01302 0.00032 0.00170 0.00324 0.00494 -0.00808 D82 2.07249 -0.00266 -0.00074 0.00216 0.00142 2.07391 D83 2.07965 0.00569 0.00446 0.00297 0.00742 2.08706 D84 -2.10812 0.00333 0.00370 0.00418 0.00788 -2.10024 D85 -0.02261 0.00035 0.00126 0.00310 0.00436 -0.01825 D86 2.68591 0.00133 0.00080 0.00044 0.00123 2.68714 D87 -1.56610 -0.00053 -0.00002 0.00060 0.00058 -1.56552 D88 2.08262 -0.00030 -0.00132 0.00026 -0.00107 2.08154 D89 -1.08415 -0.00069 0.00345 -0.00045 0.00299 -1.08116 D90 0.01978 -0.00066 -0.00069 -0.00036 -0.00106 0.01872 D91 3.13619 -0.00105 0.00408 -0.00107 0.00301 3.13920 D92 -2.09307 0.00323 0.00081 -0.00063 0.00019 -2.09288 D93 1.02334 0.00283 0.00559 -0.00134 0.00426 1.02760 D94 -0.01877 0.00073 -0.00071 -0.00298 -0.00369 -0.02246 D95 -3.14000 0.00104 -0.00456 -0.00241 -0.00698 3.13620 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.020917 0.001800 NO RMS Displacement 0.003707 0.001200 NO Predicted change in Energy=-1.234025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773615 0.340845 1.269500 2 6 0 0.561299 0.495728 1.291608 3 6 0 1.278173 -0.079885 0.112090 4 6 0 0.689864 0.526826 -1.163184 5 6 0 -0.827014 0.358775 -1.185513 6 6 0 -1.301139 -0.376192 0.069186 7 1 0 2.384765 0.044431 0.167532 8 1 0 1.131408 0.996200 2.080372 9 1 0 -1.468487 0.697145 2.036396 10 1 0 0.957635 1.613516 -1.204492 11 1 0 1.148572 0.032364 -2.057045 12 1 0 -1.324131 1.361795 -1.228722 13 1 0 -1.142456 -0.211607 -2.095984 14 1 0 -2.406361 -0.518203 0.088270 15 6 0 -0.902009 -2.647820 1.232758 16 6 0 -0.592654 -1.820774 0.011378 17 6 0 0.931342 -1.640501 0.047358 18 6 0 1.364928 -2.370399 1.293831 19 1 0 -0.942114 -2.342489 -0.911216 20 1 0 1.436057 -2.078774 -0.847913 21 8 0 0.267744 -2.952619 1.937806 22 8 0 -1.935136 -3.100779 1.697012 23 8 0 2.450339 -2.559301 1.817582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344051 0.000000 3 C 2.392999 1.495493 0.000000 4 C 2.845050 2.458353 1.529879 0.000000 5 C 2.455659 2.842938 2.511575 1.526322 0.000000 6 C 1.494382 2.392328 2.596631 2.509636 1.529458 7 H 3.358207 2.189119 1.114932 2.208211 3.499295 8 H 2.171662 1.094370 2.248029 3.306952 3.861053 9 H 1.094499 2.171477 3.442510 3.863263 3.302526 10 H 3.276820 2.763521 2.168811 1.119957 2.181676 11 H 3.854330 3.431190 2.175900 1.119773 2.183816 12 H 2.754363 3.264503 3.263159 2.181202 1.120286 13 H 3.430412 3.857315 3.279083 2.184673 1.119730 14 H 2.190691 3.359031 3.710591 3.499262 2.210419 15 C 2.991648 3.467943 3.550124 4.284037 3.859180 16 C 2.507631 2.887348 2.557505 2.921587 2.497580 17 C 2.885523 2.499713 1.600001 2.494199 2.934091 18 C 3.453231 2.976661 2.578855 3.858309 4.289539 19 H 3.461820 3.894632 3.331097 3.310560 2.717593 20 H 3.901364 3.459886 2.223081 2.728617 3.343218 21 O 3.518234 3.520632 3.550606 4.679835 4.681767 22 O 3.657414 4.396749 4.686484 5.313272 4.637390 23 O 4.370941 3.630196 3.229579 4.637717 5.317404 6 7 8 9 10 6 C 0.000000 7 H 3.711130 0.000000 8 H 3.441746 2.477039 0.000000 9 H 2.247214 4.332002 2.617408 0.000000 10 H 3.268525 2.526100 3.346881 4.150803 0.000000 11 H 3.269382 2.545007 4.248234 4.903793 1.806473 12 H 2.169261 4.176228 4.136839 3.335205 2.295736 13 H 2.177207 4.198850 4.906241 4.243665 2.921680 14 H 1.114472 4.824700 4.333324 2.480297 4.187115 15 C 2.583311 4.380161 4.258183 3.486477 5.249520 16 C 1.610003 3.516873 3.897239 3.347790 3.959304 17 C 2.565721 2.228425 3.335471 3.896157 3.486610 18 C 3.547468 2.853072 3.465136 4.241400 4.720073 19 H 2.226300 4.234289 4.939225 4.266715 4.398299 20 H 3.351432 2.537552 4.257127 4.945841 3.740193 21 O 3.548395 4.074059 4.044677 4.042895 5.585658 22 O 3.236532 5.558165 5.131851 3.841505 6.245912 23 O 4.679363 3.083243 3.801345 5.099953 5.364094 11 12 13 14 15 11 H 0.000000 12 H 2.927074 0.000000 13 H 2.304310 1.805752 0.000000 14 H 4.188442 2.537732 2.542130 0.000000 15 C 4.712862 4.723778 4.132006 2.847490 0.000000 16 C 3.277859 3.493086 2.707891 2.234309 1.507142 17 C 2.697068 3.966020 3.307006 3.521575 2.404380 18 C 4.128976 5.246292 4.736898 4.371113 2.284666 19 H 3.365087 3.737440 2.446317 2.543818 2.165979 20 H 2.449806 4.427320 3.419462 4.251588 3.181126 21 O 5.064070 5.583469 5.076738 4.061773 1.399399 22 O 5.780897 5.371015 4.833474 3.078928 1.219858 23 O 4.839841 6.237113 5.808256 5.544740 3.404129 16 17 18 19 20 16 C 0.000000 17 C 1.535043 0.000000 18 C 2.403935 1.508125 0.000000 19 H 1.116015 2.218443 3.191467 0.000000 20 H 2.218246 1.117287 2.162677 2.393586 0.000000 21 O 2.394260 2.394954 1.399106 3.154829 3.144645 22 O 2.506398 3.615309 3.403885 2.892049 4.345812 23 O 3.614914 2.507037 1.219883 4.359138 2.892151 21 22 23 21 O 0.000000 22 O 2.220949 0.000000 23 O 2.221007 4.420421 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982174 0.656168 1.467341 2 6 0 0.984988 -0.687787 1.451601 3 6 0 1.101988 -1.297923 0.091252 4 6 0 2.361385 -0.751964 -0.584305 5 6 0 2.363214 0.774160 -0.559742 6 6 0 1.099101 1.298511 0.123131 7 1 0 1.080362 -2.412536 0.106837 8 1 0 0.913454 -1.335162 2.331052 9 1 0 0.910631 1.282057 2.362367 10 1 0 3.261120 -1.146898 -0.046895 11 1 0 2.408998 -1.123439 -1.639592 12 1 0 3.259565 1.148390 -0.001578 13 1 0 2.422803 1.180514 -1.601434 14 1 0 1.064629 2.411849 0.159703 15 6 0 -1.460454 1.143024 -0.189915 16 6 0 -0.124638 0.770237 -0.779918 17 6 0 -0.124526 -0.764790 -0.787063 18 6 0 -1.456805 -1.141639 -0.189184 19 1 0 -0.015158 1.204846 -1.801983 20 1 0 -0.033519 -1.188623 -1.816827 21 8 0 -2.202940 -0.000575 0.125065 22 8 0 -2.005338 2.209930 0.040011 23 8 0 -1.995653 -2.210477 0.046069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3007047 0.8752955 0.6566523 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1868858379 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155238573635 A.U. after 11 cycles Convg = 0.6595D-08 -V/T = 0.9967 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 -0.000663664 0.000250363 -0.000098034 2 6 0.000581161 0.000327524 -0.000326735 3 6 -0.007329137 -0.032166574 -0.001241971 4 6 0.000206305 -0.000007534 0.000203576 5 6 -0.000267088 0.000052622 0.000232431 6 6 0.016439321 -0.032680069 -0.001798307 7 1 0.000030918 0.000125509 -0.000029840 8 1 0.000118983 -0.000123478 0.000075078 9 1 -0.000051894 -0.000285426 0.000113712 10 1 -0.000031989 0.000018556 -0.000050613 11 1 -0.000026908 0.000022947 -0.000003767 12 1 -0.000006803 -0.000126698 0.000038270 13 1 0.000112543 -0.000101529 0.000103160 14 1 0.000049254 0.000204456 -0.000026290 15 6 -0.000018527 0.000061247 -0.000092342 16 6 -0.015732437 0.032876389 0.001694640 17 6 0.006734243 0.032070260 0.001436598 18 6 0.000173946 0.000084083 -0.000086276 19 1 -0.000214581 -0.000419660 -0.000140571 20 1 0.000014266 0.000071281 0.000008828 21 8 -0.000039499 -0.000205673 -0.000058036 22 8 -0.000040986 0.000007889 0.000044380 23 8 -0.000037427 -0.000056488 0.000002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.032876389 RMS 0.008375656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023593652 RMS 0.002996333 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 14 15 16 17 18 19 20 DE= -1.73D-05 DEPred=-1.23D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 4.18D-02 DXNew= 5.0454D+00 1.2530D-01 Trust test= 1.40D+00 RLast= 4.18D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00430 0.00619 0.00939 0.01770 0.02104 Eigenvalues --- 0.02117 0.02496 0.02822 0.03004 0.03453 Eigenvalues --- 0.03719 0.03851 0.04408 0.04832 0.04969 Eigenvalues --- 0.05328 0.05551 0.06162 0.06516 0.06703 Eigenvalues --- 0.07010 0.07122 0.07299 0.07824 0.08425 Eigenvalues --- 0.08671 0.09328 0.09479 0.10456 0.11242 Eigenvalues --- 0.12242 0.15331 0.15960 0.16167 0.18887 Eigenvalues --- 0.22364 0.24818 0.25062 0.25378 0.26870 Eigenvalues --- 0.28641 0.30048 0.30941 0.31066 0.31189 Eigenvalues --- 0.31484 0.32522 0.33249 0.33718 0.33855 Eigenvalues --- 0.34038 0.34542 0.39644 0.40536 0.42979 Eigenvalues --- 0.47015 0.49220 0.53883 0.62972 0.96968 Eigenvalues --- 1.075081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.34527944D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30744 -0.07976 -0.50417 0.18740 0.08910 Iteration 1 RMS(Cart)= 0.00274668 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53989 -0.00192 0.00017 0.00099 0.00116 2.54105 R2 2.82397 -0.00077 0.00023 0.00000 0.00023 2.82420 R3 2.06830 0.00002 0.00010 -0.00008 0.00002 2.06832 R4 2.82607 -0.00156 0.00015 -0.00037 -0.00022 2.82586 R5 2.06806 0.00006 -0.00001 0.00010 0.00009 2.06815 R6 2.89105 -0.00047 0.00015 -0.00045 -0.00030 2.89075 R7 2.10692 0.00004 0.00005 0.00008 0.00013 2.10705 R8 3.02356 -0.02283 0.00000 0.00000 0.00000 3.02356 R9 4.20101 -0.00892 0.00308 -0.00118 0.00190 4.20291 R10 2.88433 -0.00099 -0.00063 0.00069 0.00006 2.88439 R11 2.11641 0.00001 -0.00008 0.00011 0.00004 2.11645 R12 2.11606 -0.00002 -0.00007 0.00014 0.00007 2.11614 R13 2.89026 0.00164 -0.00028 -0.00075 -0.00104 2.88922 R14 2.11703 -0.00011 0.00008 -0.00021 -0.00014 2.11690 R15 2.11598 -0.00006 0.00005 -0.00010 -0.00005 2.11593 R16 5.13551 -0.00478 0.00342 0.00371 0.00714 5.14265 R17 2.10605 -0.00008 0.00006 -0.00010 -0.00004 2.10601 R18 3.04246 -0.02359 0.00000 0.00000 0.00000 3.04246 R19 4.20710 -0.00837 -0.00072 0.00004 -0.00066 4.20644 R20 2.84808 -0.00035 -0.00019 0.00043 0.00023 2.84832 R21 2.64448 0.00068 0.00014 -0.00020 -0.00006 2.64442 R22 2.30520 0.00005 0.00009 -0.00010 -0.00001 2.30519 R23 2.90081 0.00245 -0.00022 -0.00050 -0.00073 2.90008 R24 2.10896 0.00777 -0.00018 0.00042 0.00024 2.10920 R25 2.84994 -0.00015 -0.00006 0.00035 0.00030 2.85024 R26 2.11137 0.00596 0.00051 0.00013 0.00064 2.11200 R27 2.64393 0.00085 0.00023 -0.00003 0.00020 2.64413 R28 2.30525 -0.00002 0.00005 -0.00012 -0.00007 2.30517 A1 2.00326 -0.00034 -0.00011 -0.00040 -0.00051 2.00275 A2 2.19140 0.00026 0.00033 0.00041 0.00074 2.19214 A3 2.08850 0.00008 -0.00022 0.00001 -0.00021 2.08829 A4 2.00289 -0.00089 -0.00018 -0.00006 -0.00023 2.00266 A5 2.19193 0.00054 -0.00008 0.00042 0.00035 2.19228 A6 2.08836 0.00036 0.00024 -0.00036 -0.00012 2.08824 A7 1.89703 0.00097 -0.00035 0.00005 -0.00030 1.89674 A8 1.97538 -0.00061 0.00017 -0.00015 0.00002 1.97540 A9 1.87908 -0.00089 0.00037 0.00017 0.00055 1.87963 A10 2.37564 0.00095 -0.00025 0.00049 0.00024 2.37587 A11 1.95941 -0.00062 -0.00026 -0.00012 -0.00039 1.95902 A12 1.84391 0.00036 0.00023 -0.00013 0.00010 1.84401 A13 1.59472 -0.00052 0.00020 -0.00092 -0.00073 1.59399 A14 1.90278 0.00084 -0.00012 0.00019 0.00006 1.90284 A15 1.62206 -0.00045 0.00046 0.00052 0.00098 1.62304 A16 1.92911 -0.00030 -0.00007 -0.00024 -0.00031 1.92880 A17 1.90033 0.00027 -0.00045 0.00073 0.00028 1.90061 A18 1.91003 -0.00004 -0.00005 0.00024 0.00019 1.91022 A19 1.92187 0.00032 0.00062 -0.00033 0.00029 1.92216 A20 1.92497 -0.00018 0.00038 -0.00034 0.00004 1.92501 A21 1.87661 -0.00006 -0.00046 -0.00004 -0.00050 1.87612 A22 1.92728 -0.00173 0.00018 0.00001 0.00020 1.92748 A23 1.92089 0.00073 -0.00053 0.00033 -0.00019 1.92070 A24 1.92618 -0.00035 0.00007 -0.00039 -0.00032 1.92586 A25 1.72142 0.00020 0.00154 0.00053 0.00207 1.72349 A26 1.90109 0.00157 0.00051 -0.00035 0.00015 1.90124 A27 1.91233 0.00028 -0.00033 0.00013 -0.00020 1.91213 A28 1.87518 -0.00043 0.00010 0.00028 0.00037 1.87555 A29 2.63632 -0.00094 -0.00112 -0.00100 -0.00207 2.63425 A30 1.11943 0.00032 0.00002 0.00063 0.00066 1.12009 A31 1.89539 0.00031 0.00035 -0.00006 0.00029 1.89567 A32 1.97955 -0.00054 0.00022 -0.00038 -0.00016 1.97939 A33 1.87971 -0.00079 -0.00098 -0.00033 -0.00131 1.87840 A34 2.37543 0.00153 -0.00077 -0.00012 -0.00089 2.37453 A35 1.96352 -0.00060 0.00010 -0.00058 -0.00048 1.96304 A36 1.83931 0.00115 0.00074 0.00104 0.00178 1.84109 A37 1.89936 0.00058 -0.00045 0.00043 -0.00002 1.89933 A38 1.62575 -0.00131 -0.00148 -0.00047 -0.00194 1.62381 A39 1.93504 -0.00051 -0.00035 0.00025 -0.00010 1.93494 A40 2.32680 0.00027 -0.00004 0.00018 0.00015 2.32695 A41 2.02119 0.00023 0.00040 -0.00044 -0.00004 2.02115 A42 1.95298 -0.00257 0.00146 0.00028 0.00174 1.95472 A43 1.90781 0.00081 0.00006 -0.00033 -0.00027 1.90754 A44 1.82268 0.00026 0.00023 -0.00004 0.00019 1.82287 A45 1.92745 -0.00192 -0.00200 -0.00049 -0.00248 1.92496 A46 1.96617 -0.00152 0.00073 0.00077 0.00151 1.96769 A47 1.90785 0.00158 -0.00010 0.00041 0.00030 1.90815 A48 1.95660 -0.00268 0.00058 0.00030 0.00090 1.95750 A49 1.82138 -0.00021 0.00015 -0.00013 0.00002 1.82140 A50 1.96452 -0.00271 -0.00028 -0.00003 -0.00030 1.96422 A51 1.92043 -0.00104 -0.00231 0.00037 -0.00194 1.91849 A52 1.93517 -0.00032 -0.00040 0.00032 -0.00007 1.93510 A53 2.32624 0.00023 0.00017 0.00016 0.00033 2.32657 A54 2.02161 0.00009 0.00023 -0.00049 -0.00026 2.02136 A55 1.16528 -0.00544 -0.00096 -0.00101 -0.00196 1.16332 A56 1.91026 0.00080 0.00029 -0.00040 -0.00012 1.91014 D1 -0.00196 0.00024 0.00002 0.00010 0.00012 -0.00185 D2 3.13631 0.00066 -0.00017 0.00196 0.00179 3.13810 D3 -3.13524 -0.00027 -0.00141 -0.00224 -0.00365 -3.13889 D4 0.00304 0.00015 -0.00159 -0.00038 -0.00198 0.00106 D5 -0.97425 -0.00148 0.00024 -0.00041 -0.00017 -0.97442 D6 3.11229 -0.00055 -0.00032 0.00067 0.00034 3.11263 D7 1.00938 -0.00039 0.00079 0.00060 0.00138 1.01075 D8 0.97525 0.00091 0.00297 0.00225 0.00523 0.98048 D9 2.15955 -0.00100 0.00157 0.00178 0.00336 2.16291 D10 -0.03710 -0.00007 0.00101 0.00287 0.00388 -0.03322 D11 -2.14001 0.00009 0.00212 0.00280 0.00491 -2.13510 D12 -2.17413 0.00139 0.00431 0.00445 0.00876 -2.16537 D13 0.97298 0.00107 0.00032 0.00022 0.00054 0.97352 D14 -3.12068 0.00056 -0.00017 -0.00001 -0.00018 -3.12086 D15 -1.01652 0.00062 0.00004 0.00025 0.00029 -1.01622 D16 -0.99647 -0.00007 0.00064 0.00128 0.00193 -0.99454 D17 -2.16550 0.00067 0.00050 -0.00152 -0.00103 -2.16654 D18 0.02402 0.00017 0.00001 -0.00175 -0.00175 0.02228 D19 2.12819 0.00022 0.00022 -0.00149 -0.00128 2.12691 D20 2.14823 -0.00047 0.00082 -0.00046 0.00036 2.14859 D21 -0.92361 -0.00081 -0.00141 -0.00021 -0.00162 -0.92523 D22 1.18957 -0.00042 -0.00097 -0.00030 -0.00127 1.18830 D23 -3.04696 -0.00036 -0.00181 0.00021 -0.00160 -3.04856 D24 -3.12244 -0.00030 -0.00118 0.00003 -0.00115 -3.12359 D25 -1.00926 0.00009 -0.00075 -0.00005 -0.00080 -1.01006 D26 1.03740 0.00015 -0.00158 0.00045 -0.00113 1.03627 D27 1.08882 -0.00120 -0.00103 -0.00005 -0.00108 1.08774 D28 -3.08119 -0.00081 -0.00060 -0.00014 -0.00073 -3.08192 D29 -1.03453 -0.00076 -0.00143 0.00037 -0.00106 -1.03559 D30 1.52472 0.00043 -0.00175 -0.00014 -0.00189 1.52283 D31 -2.64529 0.00082 -0.00131 -0.00023 -0.00154 -2.64682 D32 -0.59863 0.00087 -0.00215 0.00028 -0.00186 -0.60049 D33 0.96430 0.00049 -0.00170 -0.00113 -0.00283 0.96147 D34 -1.04648 0.00132 -0.00216 -0.00140 -0.00356 -1.05004 D35 -1.06040 -0.00039 -0.00158 -0.00121 -0.00279 -1.06320 D36 -3.07118 0.00045 -0.00205 -0.00148 -0.00352 -3.07471 D37 3.11357 -0.00031 -0.00133 -0.00109 -0.00243 3.11114 D38 1.10279 0.00053 -0.00180 -0.00136 -0.00316 1.09963 D39 -0.00807 -0.00058 0.00165 -0.00018 0.00148 -0.00660 D40 2.09142 0.00073 0.00206 -0.00040 0.00166 2.09308 D41 -2.12506 0.00045 0.00190 -0.00009 0.00181 -2.12325 D42 -0.98140 0.00086 0.00244 0.00076 0.00321 -0.97819 D43 -2.10842 -0.00094 0.00186 -0.00072 0.00113 -2.10728 D44 -0.00893 0.00037 0.00226 -0.00094 0.00132 -0.00761 D45 2.05778 0.00008 0.00210 -0.00064 0.00147 2.05925 D46 -3.08174 0.00049 0.00265 0.00022 0.00287 -3.07887 D47 2.10643 -0.00095 0.00180 -0.00026 0.00154 2.10797 D48 -2.07727 0.00036 0.00221 -0.00048 0.00173 -2.07554 D49 -0.01056 0.00008 0.00204 -0.00018 0.00187 -0.00869 D50 1.13311 0.00049 0.00259 0.00068 0.00327 1.13638 D51 0.93602 0.00126 -0.00111 0.00053 -0.00057 0.93544 D52 -3.14122 0.00036 -0.00048 -0.00043 -0.00091 3.14106 D53 -1.07405 0.00145 -0.00050 0.00042 -0.00009 -1.07414 D54 -1.17530 0.00043 -0.00089 0.00035 -0.00056 -1.17586 D55 1.03065 -0.00047 -0.00027 -0.00061 -0.00089 1.02976 D56 3.09781 0.00062 -0.00029 0.00024 -0.00007 3.09774 D57 3.06120 -0.00012 -0.00112 0.00014 -0.00098 3.06023 D58 -1.01603 -0.00102 -0.00049 -0.00082 -0.00131 -1.01734 D59 1.05113 0.00007 -0.00052 0.00003 -0.00049 1.05064 D60 1.21606 0.00144 -0.00245 -0.00138 -0.00384 1.21221 D61 -1.79177 0.00142 -0.00196 0.00062 -0.00133 -1.79309 D62 3.10998 0.00096 -0.00308 -0.00206 -0.00515 3.10483 D63 1.06464 -0.00128 -0.00134 -0.00186 -0.00320 1.06144 D64 -0.94562 -0.00062 -0.00250 -0.00177 -0.00426 -0.94988 D65 3.08550 -0.00073 -0.00104 -0.00157 -0.00261 3.08289 D66 1.07523 -0.00007 -0.00220 -0.00148 -0.00367 1.07156 D67 -1.08803 -0.00049 -0.00073 -0.00145 -0.00218 -1.09021 D68 -3.09829 0.00018 -0.00189 -0.00136 -0.00325 -3.10154 D69 -2.06642 0.00033 -0.00469 -0.00194 -0.00663 -2.07305 D70 -0.00470 0.00015 -0.00375 -0.00222 -0.00596 -0.01067 D71 2.11330 -0.00252 -0.00380 -0.00158 -0.00537 2.10793 D72 1.09531 0.00075 -0.00576 -0.00122 -0.00698 1.08833 D73 -3.12616 0.00057 -0.00481 -0.00149 -0.00631 -3.13247 D74 -1.00816 -0.00210 -0.00486 -0.00085 -0.00571 -1.01387 D75 0.01683 -0.00055 0.00446 0.00133 0.00579 0.02263 D76 -3.14103 -0.00089 0.00532 0.00075 0.00607 -3.13496 D77 -0.01162 0.00028 0.00279 0.00181 0.00459 -0.00702 D78 2.08427 -0.00219 0.00351 0.00230 0.00581 2.09008 D79 -2.11693 -0.00501 0.00067 0.00265 0.00333 -2.11360 D80 -2.10396 0.00274 0.00092 0.00167 0.00259 -2.10138 D81 -0.00808 0.00027 0.00164 0.00215 0.00380 -0.00428 D82 2.07391 -0.00254 -0.00119 0.00251 0.00132 2.07523 D83 2.08706 0.00572 0.00280 0.00187 0.00466 2.09173 D84 -2.10024 0.00325 0.00352 0.00236 0.00588 -2.09436 D85 -0.01825 0.00043 0.00069 0.00271 0.00340 -0.01485 D86 2.68714 0.00131 0.00088 0.00012 0.00102 2.68817 D87 -1.56552 -0.00056 0.00032 0.00024 0.00058 -1.56494 D88 2.08154 -0.00023 0.00116 -0.00095 0.00020 2.08174 D89 -1.08116 -0.00074 0.00216 -0.00173 0.00042 -1.08074 D90 0.01872 -0.00063 0.00088 -0.00152 -0.00063 0.01809 D91 3.13920 -0.00114 0.00188 -0.00229 -0.00040 3.13880 D92 -2.09288 0.00324 0.00232 -0.00160 0.00072 -2.09216 D93 1.02760 0.00273 0.00332 -0.00238 0.00095 1.02855 D94 -0.02246 0.00074 -0.00331 0.00017 -0.00315 -0.02561 D95 3.13620 0.00115 -0.00412 0.00079 -0.00334 3.13287 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.015523 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-6.075536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775844 0.341355 1.268176 2 6 0 0.559670 0.496187 1.291812 3 6 0 1.277466 -0.079463 0.113018 4 6 0 0.690754 0.528194 -1.162350 5 6 0 -0.825977 0.358822 -1.186810 6 6 0 -1.301395 -0.375813 0.066926 7 1 0 2.384089 0.044783 0.169388 8 1 0 1.129423 0.995202 2.081822 9 1 0 -1.471878 0.694533 2.035478 10 1 0 0.957945 1.615091 -1.202469 11 1 0 1.151099 0.035175 -2.056215 12 1 0 -1.323671 1.361420 -1.231299 13 1 0 -1.139228 -0.212473 -2.097430 14 1 0 -2.406655 -0.517601 0.084243 15 6 0 -0.900953 -2.646188 1.236077 16 6 0 -0.593084 -1.820636 0.013159 17 6 0 0.930529 -1.639997 0.046913 18 6 0 1.366605 -2.372857 1.290966 19 1 0 -0.945048 -2.345490 -0.906853 20 1 0 1.433913 -2.078387 -0.849472 21 8 0 0.270504 -2.956341 1.935874 22 8 0 -1.934079 -3.094068 1.705226 23 8 0 2.452827 -2.563170 1.812429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344667 0.000000 3 C 2.393232 1.495379 0.000000 4 C 2.844868 2.457868 1.529720 0.000000 5 C 2.455560 2.842965 2.511199 1.526355 0.000000 6 C 1.494501 2.392549 2.596242 2.509384 1.528910 7 H 3.358640 2.189088 1.115001 2.207848 3.498917 8 H 2.172459 1.094418 2.247890 3.306838 3.861673 9 H 1.094510 2.172457 3.442937 3.864033 3.303488 10 H 3.276051 2.762608 2.168897 1.119976 2.181934 11 H 3.854663 3.430977 2.175933 1.119812 2.183905 12 H 2.754636 3.265224 3.263319 2.181039 1.120214 13 H 3.430171 3.856866 3.277833 2.184445 1.119702 14 H 2.190673 3.359327 3.710195 3.498804 2.209579 15 C 2.990334 3.465696 3.548922 4.285170 3.860840 16 C 2.506526 2.886428 2.557462 2.923536 2.498840 17 C 2.885992 2.500119 1.600001 2.494166 2.933030 18 C 3.457970 2.980363 2.579760 3.858968 4.290555 19 H 3.460999 3.895309 3.333854 3.316502 2.721371 20 H 3.901616 3.460900 2.224086 2.728450 3.340791 21 O 3.523559 3.523973 3.551507 4.681622 4.684414 22 O 3.651665 4.390857 4.683694 5.313523 4.638342 23 O 4.376847 3.635210 3.230831 4.637967 5.318273 6 7 8 9 10 6 C 0.000000 7 H 3.710820 0.000000 8 H 3.442145 2.476870 0.000000 9 H 2.247199 4.332776 2.619030 0.000000 10 H 3.267978 2.526212 3.346675 4.151598 0.000000 11 H 3.269765 2.544340 4.247996 4.904764 1.806191 12 H 2.168839 4.176475 4.138666 3.337444 2.295856 13 H 2.176560 4.197429 4.906261 4.244319 2.922171 14 H 1.114453 4.824392 4.333906 2.479999 4.186232 15 C 2.584931 4.378430 4.254108 3.482156 5.249810 16 C 1.610003 3.516782 3.895554 3.344866 3.960765 17 C 2.565160 2.228524 3.335370 3.895637 3.486733 18 C 3.550307 2.852752 3.467785 4.245017 4.721012 19 H 2.225950 4.237316 4.939213 4.263402 4.403972 20 H 3.349694 2.539441 4.258185 4.945264 3.740713 21 O 3.552880 4.073629 4.046447 4.046566 5.587465 22 O 3.236237 5.554976 5.123377 3.830952 6.244571 23 O 4.682466 3.083136 3.806045 5.105456 5.364899 11 12 13 14 15 11 H 0.000000 12 H 2.926414 0.000000 13 H 2.304046 1.805918 0.000000 14 H 4.188644 2.536577 2.541490 0.000000 15 C 4.715910 4.725204 4.134248 2.850393 0.000000 16 C 3.281541 3.493982 2.709067 2.234277 1.507265 17 C 2.697776 3.965318 3.304531 3.521075 2.404342 18 C 4.129005 5.248260 4.735788 4.374431 2.284631 19 H 3.373785 3.740294 2.450498 2.541603 2.164373 20 H 2.450175 4.425193 3.414687 4.249452 3.181746 21 O 5.065707 5.587078 5.077765 4.067330 1.399365 22 O 5.784369 5.370954 4.836897 3.080438 1.219855 23 O 4.838626 6.239280 5.806516 5.548472 3.403955 16 17 18 19 20 16 C 0.000000 17 C 1.534655 0.000000 18 C 2.403772 1.508282 0.000000 19 H 1.116141 2.219274 3.189811 0.000000 20 H 2.217945 1.117625 2.161647 2.394596 0.000000 21 O 2.394253 2.395114 1.399212 3.151476 3.143640 22 O 2.506589 3.615288 3.403861 2.891627 4.347581 23 O 3.614734 2.507326 1.219845 4.357457 2.891179 21 22 23 21 O 0.000000 22 O 2.220890 0.000000 23 O 2.220890 4.420213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984562 0.662638 1.464211 2 6 0 0.984477 -0.681994 1.454534 3 6 0 1.099969 -1.298153 0.096901 4 6 0 2.360804 -0.758177 -0.580420 5 6 0 2.364934 0.768083 -0.563899 6 6 0 1.102560 1.298012 0.116654 7 1 0 1.076146 -2.412714 0.117258 8 1 0 0.910204 -1.325574 2.336599 9 1 0 0.911294 1.293386 2.355693 10 1 0 3.259567 -1.151948 -0.040496 11 1 0 2.408848 -1.135340 -1.633710 12 1 0 3.262283 1.143683 -0.008408 13 1 0 2.424169 1.168510 -1.607873 14 1 0 1.070879 2.411578 0.147849 15 6 0 -1.459414 1.143536 -0.190422 16 6 0 -0.124445 0.768357 -0.781140 17 6 0 -0.124998 -0.766295 -0.784339 18 6 0 -1.459101 -1.141095 -0.188850 19 1 0 -0.018228 1.201898 -1.804141 20 1 0 -0.034054 -1.192628 -1.813443 21 8 0 -2.205206 0.001239 0.121307 22 8 0 -2.001239 2.211340 0.042533 23 8 0 -1.999454 -2.208870 0.047570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3009628 0.8748625 0.6563728 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1586753791 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155246065158 A.U. after 11 cycles Convg = 0.5432D-08 -V/T = 0.9967 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 0.000139740 0.000185615 -0.000011668 2 6 -0.000242113 0.000139909 -0.000173177 3 6 -0.007174898 -0.032165052 -0.001315101 4 6 0.000196819 -0.000023939 0.000043497 5 6 -0.000062702 0.000013540 -0.000001939 6 6 0.016297355 -0.032749398 -0.001166120 7 1 0.000008264 0.000091581 -0.000003359 8 1 0.000035775 -0.000099881 0.000028310 9 1 0.000027754 -0.000156303 0.000048463 10 1 -0.000058124 0.000013783 -0.000014391 11 1 -0.000043023 0.000005234 0.000012607 12 1 -0.000049246 -0.000092075 0.000023827 13 1 0.000084688 -0.000090886 0.000052924 14 1 0.000005998 0.000176096 0.000003713 15 6 -0.000030804 0.000192761 -0.000041363 16 6 -0.016071034 0.032858873 0.001404514 17 6 0.007024190 0.031736251 0.001387091 18 6 0.000028249 0.000178350 -0.000027853 19 1 -0.000048424 -0.000338263 -0.000226928 20 1 -0.000053010 0.000289237 0.000073054 21 8 -0.000003007 -0.000051629 -0.000056888 22 8 -0.000044591 -0.000050325 -0.000010805 23 8 0.000032144 -0.000063481 -0.000028405 ------------------------------------------------------------------- Cartesian Forces: Max 0.032858873 RMS 0.008363453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023710439 RMS 0.003007683 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 14 15 16 17 18 19 20 21 DE= -7.49D-06 DEPred=-6.08D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 3.18D-02 DXNew= 5.0454D+00 9.5480D-02 Trust test= 1.23D+00 RLast= 3.18D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00433 0.00524 0.00962 0.01730 0.01979 Eigenvalues --- 0.02109 0.02291 0.02792 0.03009 0.03347 Eigenvalues --- 0.03660 0.03895 0.04395 0.04829 0.04969 Eigenvalues --- 0.05340 0.05610 0.06120 0.06582 0.06789 Eigenvalues --- 0.06956 0.07185 0.07371 0.07821 0.08436 Eigenvalues --- 0.08791 0.09015 0.09506 0.10407 0.11870 Eigenvalues --- 0.12364 0.15406 0.15995 0.16108 0.18931 Eigenvalues --- 0.22416 0.24933 0.25200 0.25469 0.26888 Eigenvalues --- 0.28648 0.29724 0.30933 0.31068 0.31161 Eigenvalues --- 0.31435 0.32357 0.33366 0.33719 0.33830 Eigenvalues --- 0.34065 0.34880 0.39543 0.40765 0.42978 Eigenvalues --- 0.46952 0.49758 0.53905 0.63903 0.96951 Eigenvalues --- 1.077151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.21696094D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27921 -0.11172 -0.32845 0.13795 0.02302 Iteration 1 RMS(Cart)= 0.00141723 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54105 -0.00262 -0.00017 -0.00028 -0.00045 2.54060 R2 2.82420 -0.00071 0.00004 0.00011 0.00015 2.82435 R3 2.06832 -0.00003 -0.00005 -0.00005 -0.00010 2.06822 R4 2.82586 -0.00138 -0.00017 0.00003 -0.00014 2.82571 R5 2.06815 -0.00001 -0.00001 0.00001 0.00000 2.06815 R6 2.89075 -0.00042 -0.00009 -0.00005 -0.00014 2.89061 R7 2.10705 0.00002 0.00009 0.00003 0.00013 2.10717 R8 3.02356 -0.02289 0.00000 0.00000 0.00000 3.02356 R9 4.20291 -0.00901 -0.00004 -0.00068 -0.00071 4.20220 R10 2.88439 -0.00106 0.00011 0.00017 0.00029 2.88468 R11 2.11645 0.00000 -0.00001 0.00002 0.00001 2.11646 R12 2.11614 -0.00003 0.00002 -0.00004 -0.00002 2.11612 R13 2.88922 0.00192 -0.00025 0.00000 -0.00026 2.88896 R14 2.11690 -0.00006 -0.00015 -0.00002 -0.00017 2.11673 R15 2.11593 -0.00002 -0.00001 0.00003 0.00002 2.11595 R16 5.14265 -0.00482 -0.00131 0.00259 0.00129 5.14394 R17 2.10601 -0.00003 0.00000 0.00000 0.00000 2.10601 R18 3.04246 -0.02371 0.00000 0.00000 0.00000 3.04247 R19 4.20644 -0.00835 -0.00038 0.00064 0.00027 4.20671 R20 2.84832 -0.00042 -0.00007 -0.00034 -0.00041 2.84791 R21 2.64442 0.00070 -0.00003 0.00011 0.00008 2.64449 R22 2.30519 0.00005 -0.00002 0.00007 0.00005 2.30525 R23 2.90008 0.00253 -0.00025 0.00002 -0.00023 2.89985 R24 2.10920 0.00778 0.00044 -0.00002 0.00041 2.10961 R25 2.85024 -0.00025 0.00010 -0.00043 -0.00032 2.84992 R26 2.11200 0.00588 0.00019 -0.00017 0.00001 2.11201 R27 2.64413 0.00080 0.00011 0.00009 0.00020 2.64433 R28 2.30517 0.00003 -0.00007 0.00008 0.00001 2.30518 A1 2.00275 -0.00027 -0.00011 -0.00012 -0.00024 2.00251 A2 2.19214 0.00015 0.00030 0.00003 0.00033 2.19247 A3 2.08829 0.00013 -0.00018 0.00009 -0.00009 2.08820 A4 2.00266 -0.00079 -0.00005 0.00008 0.00003 2.00269 A5 2.19228 0.00043 0.00018 0.00005 0.00023 2.19251 A6 2.08824 0.00036 -0.00014 -0.00012 -0.00026 2.08798 A7 1.89674 0.00100 0.00003 0.00013 0.00016 1.89689 A8 1.97540 -0.00058 -0.00002 -0.00016 -0.00018 1.97522 A9 1.87963 -0.00094 0.00023 0.00011 0.00035 1.87997 A10 2.37587 0.00089 0.00030 0.00020 0.00050 2.37638 A11 1.95902 -0.00062 -0.00033 -0.00009 -0.00042 1.95860 A12 1.84401 0.00037 -0.00008 -0.00014 -0.00022 1.84379 A13 1.59399 -0.00053 -0.00029 -0.00065 -0.00094 1.59306 A14 1.90284 0.00081 0.00019 0.00016 0.00034 1.90318 A15 1.62304 -0.00043 0.00017 0.00048 0.00065 1.62368 A16 1.92880 -0.00033 -0.00013 -0.00021 -0.00034 1.92846 A17 1.90061 0.00030 0.00031 0.00027 0.00059 1.90119 A18 1.91022 -0.00005 0.00008 0.00009 0.00017 1.91039 A19 1.92216 0.00028 0.00002 -0.00016 -0.00014 1.92202 A20 1.92501 -0.00013 -0.00010 -0.00015 -0.00025 1.92476 A21 1.87612 -0.00005 -0.00018 0.00018 0.00000 1.87611 A22 1.92748 -0.00178 -0.00010 0.00003 -0.00006 1.92742 A23 1.92070 0.00072 -0.00017 0.00026 0.00009 1.92078 A24 1.92586 -0.00032 -0.00029 -0.00022 -0.00051 1.92535 A25 1.72349 0.00020 0.00073 0.00053 0.00126 1.72475 A26 1.90124 0.00158 0.00028 -0.00023 0.00005 1.90129 A27 1.91213 0.00032 -0.00003 0.00001 -0.00003 1.91211 A28 1.87555 -0.00045 0.00033 0.00016 0.00049 1.87604 A29 2.63425 -0.00093 -0.00049 -0.00084 -0.00131 2.63295 A30 1.12009 0.00034 -0.00100 0.00008 -0.00092 1.11917 A31 1.89567 0.00033 0.00055 0.00021 0.00076 1.89643 A32 1.97939 -0.00050 -0.00039 -0.00022 -0.00060 1.97879 A33 1.87840 -0.00079 -0.00004 -0.00024 -0.00029 1.87811 A34 2.37453 0.00151 0.00019 -0.00037 -0.00016 2.37437 A35 1.96304 -0.00059 -0.00029 -0.00035 -0.00063 1.96240 A36 1.84109 0.00109 -0.00016 0.00031 0.00014 1.84123 A37 1.89933 0.00056 0.00035 0.00033 0.00068 1.90002 A38 1.62381 -0.00130 0.00016 -0.00010 0.00005 1.62386 A39 1.93494 -0.00054 -0.00002 -0.00028 -0.00030 1.93463 A40 2.32695 0.00026 0.00011 0.00001 0.00013 2.32708 A41 2.02115 0.00027 -0.00010 0.00026 0.00016 2.02131 A42 1.95472 -0.00266 0.00094 -0.00023 0.00070 1.95542 A43 1.90754 0.00080 -0.00023 -0.00025 -0.00046 1.90707 A44 1.82287 0.00025 0.00011 0.00012 0.00023 1.82310 A45 1.92496 -0.00185 -0.00044 -0.00035 -0.00078 1.92418 A46 1.96769 -0.00157 0.00015 0.00021 0.00036 1.96805 A47 1.90815 0.00152 0.00008 0.00014 0.00022 1.90836 A48 1.95750 -0.00275 0.00107 -0.00049 0.00058 1.95808 A49 1.82140 -0.00019 -0.00004 0.00015 0.00011 1.82151 A50 1.96422 -0.00271 0.00010 0.00003 0.00013 1.96435 A51 1.91849 -0.00096 -0.00105 0.00055 -0.00050 1.91799 A52 1.93510 -0.00034 -0.00003 -0.00024 -0.00028 1.93482 A53 2.32657 0.00018 0.00026 -0.00004 0.00023 2.32680 A54 2.02136 0.00015 -0.00024 0.00027 0.00003 2.02139 A55 1.16332 -0.00541 0.00032 -0.00087 -0.00054 1.16279 A56 1.91014 0.00084 -0.00007 0.00027 0.00019 1.91033 D1 -0.00185 0.00025 -0.00014 0.00010 -0.00004 -0.00188 D2 3.13810 0.00065 0.00147 0.00094 0.00241 3.14051 D3 -3.13889 -0.00022 -0.00244 -0.00094 -0.00337 3.14092 D4 0.00106 0.00018 -0.00082 -0.00010 -0.00092 0.00013 D5 -0.97442 -0.00144 0.00029 0.00005 0.00034 -0.97409 D6 3.11263 -0.00055 0.00052 0.00050 0.00102 3.11365 D7 1.01075 -0.00040 0.00035 0.00039 0.00073 1.01149 D8 0.98048 0.00085 0.00054 0.00145 0.00201 0.98249 D9 2.16291 -0.00099 0.00244 0.00102 0.00346 2.16637 D10 -0.03322 -0.00011 0.00267 0.00148 0.00414 -0.02908 D11 -2.13510 0.00005 0.00250 0.00136 0.00386 -2.13124 D12 -2.16537 0.00129 0.00269 0.00243 0.00513 -2.16024 D13 0.97352 0.00105 0.00026 0.00006 0.00031 0.97383 D14 -3.12086 0.00059 -0.00016 -0.00007 -0.00024 -3.12110 D15 -1.01622 0.00061 0.00021 0.00010 0.00031 -1.01591 D16 -0.99454 -0.00005 0.00045 0.00080 0.00126 -0.99328 D17 -2.16654 0.00068 -0.00125 -0.00073 -0.00198 -2.16852 D18 0.02228 0.00021 -0.00167 -0.00086 -0.00253 0.01974 D19 2.12691 0.00023 -0.00129 -0.00069 -0.00198 2.12493 D20 2.14859 -0.00042 -0.00105 0.00001 -0.00103 2.14756 D21 -0.92523 -0.00071 -0.00079 -0.00024 -0.00104 -0.92627 D22 1.18830 -0.00037 -0.00065 -0.00040 -0.00105 1.18725 D23 -3.04856 -0.00030 -0.00064 0.00002 -0.00062 -3.04918 D24 -3.12359 -0.00026 -0.00055 -0.00007 -0.00062 -3.12422 D25 -1.01006 0.00007 -0.00041 -0.00023 -0.00064 -1.01070 D26 1.03627 0.00015 -0.00040 0.00019 -0.00021 1.03606 D27 1.08774 -0.00114 -0.00055 -0.00013 -0.00067 1.08706 D28 -3.08192 -0.00080 -0.00040 -0.00028 -0.00068 -3.08260 D29 -1.03559 -0.00073 -0.00040 0.00014 -0.00026 -1.03584 D30 1.52283 0.00046 -0.00060 -0.00032 -0.00091 1.52192 D31 -2.64682 0.00079 -0.00045 -0.00047 -0.00093 -2.64775 D32 -0.60049 0.00087 -0.00045 -0.00005 -0.00050 -0.60099 D33 0.96147 0.00044 -0.00044 -0.00090 -0.00134 0.96013 D34 -1.05004 0.00134 -0.00106 -0.00088 -0.00194 -1.05198 D35 -1.06320 -0.00044 -0.00055 -0.00103 -0.00157 -1.06477 D36 -3.07471 0.00045 -0.00116 -0.00101 -0.00218 -3.07688 D37 3.11114 -0.00035 -0.00021 -0.00093 -0.00113 3.11001 D38 1.09963 0.00054 -0.00083 -0.00091 -0.00174 1.09789 D39 -0.00660 -0.00056 0.00105 0.00040 0.00145 -0.00515 D40 2.09308 0.00073 0.00122 0.00029 0.00152 2.09460 D41 -2.12325 0.00042 0.00135 0.00051 0.00186 -2.12140 D42 -0.97819 0.00086 0.00053 0.00077 0.00130 -0.97689 D43 -2.10728 -0.00090 0.00073 0.00030 0.00103 -2.10625 D44 -0.00761 0.00039 0.00090 0.00019 0.00110 -0.00650 D45 2.05925 0.00008 0.00103 0.00041 0.00144 2.06069 D46 -3.07887 0.00052 0.00021 0.00068 0.00089 -3.07799 D47 2.10797 -0.00092 0.00100 0.00027 0.00127 2.10924 D48 -2.07554 0.00037 0.00117 0.00017 0.00135 -2.07419 D49 -0.00869 0.00006 0.00130 0.00038 0.00169 -0.00700 D50 1.13638 0.00049 0.00049 0.00065 0.00113 1.13751 D51 0.93544 0.00116 -0.00084 -0.00030 -0.00114 0.93430 D52 3.14106 0.00033 -0.00113 -0.00068 -0.00181 3.13926 D53 -1.07414 0.00137 -0.00096 -0.00027 -0.00123 -1.07537 D54 -1.17586 0.00037 -0.00074 -0.00048 -0.00124 -1.17710 D55 1.02976 -0.00046 -0.00103 -0.00086 -0.00190 1.02786 D56 3.09774 0.00057 -0.00086 -0.00046 -0.00133 3.09641 D57 3.06023 -0.00018 -0.00129 -0.00055 -0.00184 3.05839 D58 -1.01734 -0.00101 -0.00158 -0.00093 -0.00250 -1.01984 D59 1.05064 0.00003 -0.00141 -0.00052 -0.00193 1.04871 D60 1.21221 0.00149 -0.00069 -0.00083 -0.00151 1.21070 D61 -1.79309 0.00147 -0.00217 -0.00011 -0.00226 -1.79536 D62 3.10483 0.00105 -0.00133 -0.00132 -0.00266 3.10216 D63 1.06144 -0.00127 -0.00006 -0.00126 -0.00131 1.06013 D64 -0.94988 -0.00052 -0.00060 -0.00112 -0.00171 -0.95160 D65 3.08289 -0.00072 0.00047 -0.00098 -0.00050 3.08238 D66 1.07156 0.00003 -0.00007 -0.00084 -0.00091 1.07065 D67 -1.09021 -0.00051 0.00022 -0.00104 -0.00081 -1.09102 D68 -3.10154 0.00024 -0.00032 -0.00090 -0.00122 -3.10275 D69 -2.07305 0.00043 -0.00253 -0.00028 -0.00282 -2.07587 D70 -0.01067 0.00019 -0.00226 -0.00062 -0.00288 -0.01354 D71 2.10793 -0.00251 -0.00224 -0.00048 -0.00272 2.10521 D72 1.08833 0.00084 -0.00198 0.00039 -0.00160 1.08673 D73 -3.13247 0.00060 -0.00171 0.00005 -0.00166 -3.13413 D74 -1.01387 -0.00210 -0.00170 0.00019 -0.00150 -1.01537 D75 0.02263 -0.00058 0.00281 -0.00024 0.00258 0.02521 D76 -3.13496 -0.00091 0.00237 -0.00078 0.00159 -3.13336 D77 -0.00702 0.00023 0.00065 0.00125 0.00190 -0.00512 D78 2.09008 -0.00233 0.00192 0.00083 0.00275 2.09282 D79 -2.11360 -0.00503 0.00069 0.00160 0.00229 -2.11131 D80 -2.10138 0.00281 -0.00040 0.00158 0.00118 -2.10019 D81 -0.00428 0.00025 0.00088 0.00116 0.00203 -0.00225 D82 2.07523 -0.00245 -0.00036 0.00193 0.00157 2.07680 D83 2.09173 0.00573 -0.00001 0.00180 0.00179 2.09351 D84 -2.09436 0.00317 0.00126 0.00138 0.00263 -2.09173 D85 -0.01485 0.00047 0.00003 0.00215 0.00218 -0.01267 D86 2.68817 0.00132 0.00053 0.00008 0.00061 2.68878 D87 -1.56494 -0.00054 0.00047 0.00014 0.00062 -1.56432 D88 2.08174 -0.00032 0.00135 -0.00138 -0.00003 2.08171 D89 -1.08074 -0.00080 0.00123 -0.00211 -0.00087 -1.08161 D90 0.01809 -0.00062 0.00074 -0.00139 -0.00065 0.01745 D91 3.13880 -0.00111 0.00062 -0.00211 -0.00149 3.13731 D92 -2.09216 0.00319 0.00119 -0.00180 -0.00061 -2.09278 D93 1.02855 0.00270 0.00107 -0.00253 -0.00146 1.02709 D94 -0.02561 0.00074 -0.00220 0.00104 -0.00116 -0.02677 D95 3.13287 0.00114 -0.00212 0.00163 -0.00048 3.13238 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006071 0.001800 NO RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-2.046205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776522 0.342124 1.267917 2 6 0 0.558754 0.496872 1.292041 3 6 0 1.276986 -0.078955 0.113695 4 6 0 0.691305 0.528691 -1.162061 5 6 0 -0.825433 0.358182 -1.187722 6 6 0 -1.301345 -0.375242 0.066366 7 1 0 2.383617 0.045586 0.170567 8 1 0 1.128636 0.994043 2.083117 9 1 0 -1.472804 0.692689 2.036113 10 1 0 0.957576 1.615819 -1.202152 11 1 0 1.152459 0.036007 -2.055682 12 1 0 -1.323850 1.360241 -1.233939 13 1 0 -1.136850 -0.214837 -2.097900 14 1 0 -2.406761 -0.515881 0.083150 15 6 0 -0.900850 -2.645071 1.237511 16 6 0 -0.593502 -1.820354 0.014168 17 6 0 0.929976 -1.639446 0.046966 18 6 0 1.367305 -2.373818 1.289478 19 1 0 -0.946273 -2.346461 -0.905080 20 1 0 1.432922 -2.076847 -0.850150 21 8 0 0.271508 -2.957692 1.934780 22 8 0 -1.933905 -3.091561 1.708211 23 8 0 2.454064 -2.565809 1.809217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344430 0.000000 3 C 2.392996 1.495303 0.000000 4 C 2.845017 2.457885 1.529644 0.000000 5 C 2.456179 2.843314 2.510964 1.526508 0.000000 6 C 1.494583 2.392244 2.595730 2.509340 1.528771 7 H 3.358361 2.188946 1.115068 2.207534 3.498666 8 H 2.172367 1.094415 2.247655 3.307415 3.862783 9 H 1.094454 2.172377 3.442742 3.865047 3.305163 10 H 3.275765 2.762625 2.169271 1.119980 2.181967 11 H 3.854995 3.431054 2.175987 1.119803 2.183852 12 H 2.755978 3.266524 3.263702 2.181168 1.120124 13 H 3.430564 3.856592 3.276617 2.184212 1.119712 14 H 2.190325 3.358774 3.709693 3.498527 2.209004 15 C 2.989935 3.464856 3.548363 4.285519 3.860955 16 C 2.506330 2.886207 2.557557 2.924424 2.498869 17 C 2.886083 2.500374 1.599999 2.493898 2.931967 18 C 3.460173 2.982386 2.580120 3.858961 4.290507 19 H 3.461101 3.895766 3.335021 3.318765 2.722055 20 H 3.901188 3.460806 2.223710 2.726924 3.338187 21 O 3.525884 3.525570 3.551684 4.682043 4.684904 22 O 3.650149 4.389010 4.682744 5.313795 4.638520 23 O 4.380156 3.638638 3.231833 4.638075 5.318502 6 7 8 9 10 6 C 0.000000 7 H 3.710377 0.000000 8 H 3.441952 2.476367 0.000000 9 H 2.247171 4.332550 2.619259 0.000000 10 H 3.267444 2.526575 3.347964 4.152744 0.000000 11 H 3.270072 2.544018 4.248300 4.905714 1.806184 12 H 2.168687 4.176873 4.141455 3.340816 2.295918 13 H 2.176428 4.196123 4.906600 4.245767 2.922377 14 H 1.114452 4.823961 4.333447 2.479310 4.185081 15 C 2.585362 4.377867 4.251707 3.479301 5.249847 16 C 1.610004 3.517020 3.894501 3.343175 3.961384 17 C 2.564640 2.228829 3.334762 3.894728 3.486804 18 C 3.551338 2.852783 3.468330 4.245839 4.721579 19 H 2.226093 4.238758 4.938981 4.261958 4.405968 20 H 3.348385 2.539765 4.257582 4.944096 3.739738 21 O 3.554418 4.073467 4.046342 4.046996 5.588205 22 O 3.236383 5.554011 5.119753 3.826314 6.244222 23 O 4.683931 3.083750 3.808454 5.107796 5.365988 11 12 13 14 15 11 H 0.000000 12 H 2.925913 0.000000 13 H 2.303398 1.806176 0.000000 14 H 4.188941 2.535202 2.541707 0.000000 15 C 4.716925 4.725412 4.133606 2.851976 0.000000 16 C 3.283098 3.493904 2.708088 2.234796 1.507047 17 C 2.697734 3.964665 3.301777 3.521011 2.404289 18 C 4.128379 5.249109 4.733532 4.376155 2.284908 19 H 3.377087 3.740368 2.450094 2.541780 2.163776 20 H 2.448698 4.422744 3.409940 4.248627 3.182404 21 O 5.065777 5.588425 5.076341 4.069902 1.399406 22 O 5.785691 5.370936 4.837077 3.081971 1.219883 23 O 4.837464 6.240777 5.804076 5.550597 3.404200 16 17 18 19 20 16 C 0.000000 17 C 1.534532 0.000000 18 C 2.403644 1.508110 0.000000 19 H 1.116357 2.219588 3.188961 0.000000 20 H 2.217934 1.117628 2.161135 2.395053 0.000000 21 O 2.393853 2.394827 1.399319 3.149825 3.143343 22 O 2.506478 3.615272 3.404185 2.891346 4.348607 23 O 3.614632 2.507294 1.219850 4.356353 2.890336 21 22 23 21 O 0.000000 22 O 2.221058 0.000000 23 O 2.221012 4.420508 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985891 0.665305 1.463234 2 6 0 0.984815 -0.679106 1.456181 3 6 0 1.099337 -1.298009 0.099798 4 6 0 2.360444 -0.760808 -0.579051 5 6 0 2.365062 0.765643 -0.566701 6 6 0 1.103918 1.297677 0.114177 7 1 0 1.074927 -2.412577 0.122598 8 1 0 0.908241 -1.321108 2.339196 9 1 0 0.910451 1.298114 2.353005 10 1 0 3.259356 -1.153240 -0.038395 11 1 0 2.408193 -1.140601 -1.631398 12 1 0 3.263268 1.142541 -0.013661 13 1 0 2.422490 1.162672 -1.612084 14 1 0 1.074059 2.411338 0.143719 15 6 0 -1.458843 1.143806 -0.190255 16 6 0 -0.124571 0.767601 -0.781338 17 6 0 -0.125125 -0.766931 -0.782611 18 6 0 -1.459821 -1.141101 -0.188489 19 1 0 -0.019702 1.200313 -1.805064 20 1 0 -0.033307 -1.194694 -1.811046 21 8 0 -2.205871 0.001857 0.119973 22 8 0 -1.999811 2.211998 0.043055 23 8 0 -2.001145 -2.208508 0.047404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3009145 0.8746884 0.6562730 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1491852460 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155249098930 A.U. after 11 cycles Convg = 0.2251D-08 -V/T = 0.9967 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 -0.000103228 -0.000027203 -0.000039551 2 6 0.000066578 0.000058729 -0.000041219 3 6 -0.007027437 -0.032057366 -0.001414434 4 6 0.000039013 -0.000007082 -0.000008058 5 6 0.000116397 0.000002414 -0.000002600 6 6 0.016113648 -0.032719346 -0.001057848 7 1 -0.000015213 0.000040089 0.000010991 8 1 0.000023041 -0.000019955 0.000009817 9 1 -0.000002206 -0.000036502 0.000022241 10 1 -0.000035573 -0.000009651 0.000021553 11 1 -0.000019508 0.000008571 0.000013991 12 1 -0.000065974 -0.000059877 0.000001023 13 1 0.000037016 -0.000061543 0.000052391 14 1 -0.000004589 0.000091510 0.000008217 15 6 0.000001266 0.000040698 0.000025535 16 6 -0.016214505 0.032983523 0.001143608 17 6 0.007150001 0.031739765 0.001304950 18 6 -0.000053727 0.000075010 0.000067715 19 1 0.000023489 -0.000255726 -0.000167092 20 1 -0.000064202 0.000270474 0.000030395 21 8 0.000016168 -0.000001446 0.000053921 22 8 0.000036789 -0.000015419 -0.000007974 23 8 -0.000017244 -0.000039665 -0.000027574 ------------------------------------------------------------------- Cartesian Forces: Max 0.032983523 RMS 0.008360551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023705453 RMS 0.003006253 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 14 15 16 17 18 19 20 21 22 DE= -3.03D-06 DEPred=-2.05D-06 R= 1.48D+00 SS= 1.41D+00 RLast= 1.76D-02 DXNew= 5.0454D+00 5.2740D-02 Trust test= 1.48D+00 RLast= 1.76D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00376 0.00505 0.01061 0.01631 0.01791 Eigenvalues --- 0.02115 0.02209 0.02768 0.03010 0.03308 Eigenvalues --- 0.03632 0.03876 0.04334 0.04712 0.04960 Eigenvalues --- 0.05220 0.05639 0.06088 0.06463 0.06750 Eigenvalues --- 0.06946 0.07119 0.07224 0.07841 0.08506 Eigenvalues --- 0.08736 0.09173 0.09521 0.10423 0.12044 Eigenvalues --- 0.12365 0.15101 0.15969 0.16147 0.18428 Eigenvalues --- 0.23111 0.24977 0.25507 0.25606 0.26915 Eigenvalues --- 0.27229 0.29706 0.30942 0.31069 0.31112 Eigenvalues --- 0.31442 0.32451 0.33405 0.33716 0.33878 Eigenvalues --- 0.34140 0.35531 0.39571 0.41154 0.43014 Eigenvalues --- 0.47104 0.50262 0.53889 0.65871 0.96965 Eigenvalues --- 1.080761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.16178380D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53448 -0.43730 -0.25557 0.15957 -0.00117 Iteration 1 RMS(Cart)= 0.00113050 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54060 -0.00233 0.00010 0.00001 0.00011 2.54072 R2 2.82435 -0.00075 0.00001 -0.00001 0.00000 2.82435 R3 2.06822 0.00001 -0.00004 0.00003 -0.00001 2.06821 R4 2.82571 -0.00134 -0.00013 0.00000 -0.00012 2.82559 R5 2.06815 0.00001 0.00004 0.00001 0.00004 2.06819 R6 2.89061 -0.00038 -0.00016 -0.00005 -0.00022 2.89039 R7 2.10717 -0.00001 0.00007 0.00000 0.00006 2.10724 R8 3.02356 -0.02288 0.00000 0.00000 0.00000 3.02356 R9 4.20220 -0.00899 -0.00083 -0.00035 -0.00117 4.20103 R10 2.88468 -0.00107 0.00028 -0.00023 0.00005 2.88473 R11 2.11646 -0.00002 0.00001 -0.00008 -0.00007 2.11639 R12 2.11612 -0.00002 -0.00001 -0.00006 -0.00007 2.11605 R13 2.88896 0.00200 -0.00033 0.00014 -0.00020 2.88876 R14 2.11673 -0.00002 -0.00013 -0.00002 -0.00015 2.11658 R15 2.11595 -0.00002 -0.00002 -0.00001 -0.00003 2.11592 R16 5.14394 -0.00482 -0.00058 0.00129 0.00071 5.14465 R17 2.10601 -0.00001 -0.00002 0.00004 0.00001 2.10602 R18 3.04247 -0.02371 0.00000 0.00000 0.00000 3.04247 R19 4.20671 -0.00839 0.00034 0.00056 0.00091 4.20761 R20 2.84791 -0.00027 -0.00024 0.00028 0.00004 2.84795 R21 2.64449 0.00069 0.00005 0.00000 0.00005 2.64454 R22 2.30525 -0.00003 0.00003 -0.00004 -0.00001 2.30523 R23 2.89985 0.00259 -0.00012 0.00014 0.00001 2.89986 R24 2.10961 0.00772 0.00033 0.00007 0.00040 2.11000 R25 2.84992 -0.00013 -0.00019 0.00023 0.00003 2.84995 R26 2.11201 0.00590 -0.00006 0.00003 -0.00004 2.11197 R27 2.64433 0.00076 0.00012 -0.00007 0.00005 2.64438 R28 2.30518 -0.00002 0.00001 -0.00004 -0.00003 2.30516 A1 2.00251 -0.00027 -0.00015 0.00002 -0.00013 2.00238 A2 2.19247 0.00014 0.00021 -0.00002 0.00019 2.19266 A3 2.08820 0.00013 -0.00006 0.00000 -0.00006 2.08814 A4 2.00269 -0.00083 -0.00003 0.00000 -0.00003 2.00265 A5 2.19251 0.00043 0.00023 0.00000 0.00024 2.19275 A6 2.08798 0.00040 -0.00020 0.00000 -0.00020 2.08778 A7 1.89689 0.00099 0.00012 -0.00003 0.00008 1.89698 A8 1.97522 -0.00059 -0.00013 -0.00011 -0.00024 1.97498 A9 1.87997 -0.00095 0.00016 -0.00001 0.00015 1.88012 A10 2.37638 0.00089 0.00034 0.00007 0.00041 2.37678 A11 1.95860 -0.00058 -0.00021 0.00000 -0.00022 1.95839 A12 1.84379 0.00035 -0.00017 0.00003 -0.00014 1.84365 A13 1.59306 -0.00054 -0.00052 -0.00029 -0.00081 1.59224 A14 1.90318 0.00081 0.00024 0.00014 0.00038 1.90356 A15 1.62368 -0.00043 0.00028 0.00036 0.00064 1.62432 A16 1.92846 -0.00029 -0.00017 -0.00001 -0.00018 1.92827 A17 1.90119 0.00027 0.00044 -0.00005 0.00039 1.90158 A18 1.91039 -0.00007 0.00012 0.00006 0.00018 1.91057 A19 1.92202 0.00030 -0.00019 -0.00004 -0.00023 1.92179 A20 1.92476 -0.00014 -0.00024 -0.00003 -0.00027 1.92449 A21 1.87611 -0.00005 0.00005 0.00009 0.00014 1.87625 A22 1.92742 -0.00174 -0.00002 0.00011 0.00009 1.92751 A23 1.92078 0.00072 0.00014 0.00012 0.00025 1.92104 A24 1.92535 -0.00033 -0.00036 -0.00009 -0.00045 1.92490 A25 1.72475 0.00019 0.00046 0.00064 0.00110 1.72585 A26 1.90129 0.00158 -0.00001 -0.00003 -0.00004 1.90125 A27 1.91211 0.00030 -0.00004 -0.00010 -0.00015 1.91196 A28 1.87604 -0.00047 0.00030 0.00000 0.00030 1.87634 A29 2.63295 -0.00092 -0.00052 -0.00074 -0.00126 2.63169 A30 1.11917 0.00036 -0.00086 -0.00034 -0.00120 1.11797 A31 1.89643 0.00032 0.00043 0.00028 0.00071 1.89713 A32 1.97879 -0.00050 -0.00044 -0.00007 -0.00051 1.97828 A33 1.87811 -0.00079 0.00012 -0.00033 -0.00021 1.87790 A34 2.37437 0.00149 0.00015 -0.00042 -0.00027 2.37410 A35 1.96240 -0.00055 -0.00041 -0.00009 -0.00050 1.96191 A36 1.84123 0.00106 -0.00018 -0.00002 -0.00021 1.84102 A37 1.90002 0.00056 0.00053 0.00021 0.00075 1.90076 A38 1.62386 -0.00129 0.00045 0.00000 0.00044 1.62430 A39 1.93463 -0.00048 -0.00017 0.00021 0.00004 1.93468 A40 2.32708 0.00027 0.00009 0.00001 0.00010 2.32718 A41 2.02131 0.00020 0.00007 -0.00022 -0.00016 2.02115 A42 1.95542 -0.00267 0.00024 0.00002 0.00026 1.95568 A43 1.90707 0.00084 -0.00028 -0.00010 -0.00038 1.90669 A44 1.82310 0.00019 0.00013 -0.00014 -0.00001 1.82309 A45 1.92418 -0.00182 -0.00009 -0.00007 -0.00016 1.92402 A46 1.96805 -0.00158 -0.00006 -0.00009 -0.00015 1.96789 A47 1.90836 0.00153 0.00018 0.00008 0.00026 1.90862 A48 1.95808 -0.00276 0.00031 -0.00024 0.00007 1.95815 A49 1.82151 -0.00022 0.00006 -0.00008 -0.00002 1.82149 A50 1.96435 -0.00271 0.00000 0.00000 0.00000 1.96435 A51 1.91799 -0.00093 0.00003 0.00050 0.00053 1.91852 A52 1.93482 -0.00027 -0.00015 0.00022 0.00007 1.93489 A53 2.32680 0.00016 0.00013 -0.00004 0.00009 2.32689 A54 2.02139 0.00011 0.00000 -0.00018 -0.00017 2.02122 A55 1.16279 -0.00540 -0.00003 -0.00054 -0.00056 1.16222 A56 1.91033 0.00080 0.00010 -0.00018 -0.00008 1.91025 D1 -0.00188 0.00026 -0.00006 0.00008 0.00002 -0.00186 D2 3.14051 0.00062 0.00153 0.00015 0.00167 -3.14100 D3 3.14092 -0.00019 -0.00192 -0.00019 -0.00211 3.13882 D4 0.00013 0.00018 -0.00034 -0.00012 -0.00046 -0.00033 D5 -0.97409 -0.00141 0.00019 0.00033 0.00052 -0.97356 D6 3.11365 -0.00058 0.00072 0.00028 0.00100 3.11465 D7 1.01149 -0.00042 0.00024 0.00028 0.00052 1.01201 D8 0.98249 0.00084 0.00037 0.00088 0.00125 0.98374 D9 2.16637 -0.00100 0.00194 0.00058 0.00252 2.16888 D10 -0.02908 -0.00017 0.00247 0.00053 0.00299 -0.02609 D11 -2.13124 -0.00001 0.00199 0.00052 0.00252 -2.12873 D12 -2.16024 0.00125 0.00212 0.00113 0.00324 -2.15700 D13 0.97383 0.00103 0.00015 0.00001 0.00015 0.97398 D14 -3.12110 0.00061 -0.00013 -0.00010 -0.00023 -3.12133 D15 -1.01591 0.00061 0.00021 0.00000 0.00020 -1.01571 D16 -0.99328 -0.00005 0.00059 0.00048 0.00106 -0.99222 D17 -2.16852 0.00068 -0.00133 -0.00005 -0.00139 -2.16990 D18 0.01974 0.00027 -0.00161 -0.00016 -0.00177 0.01797 D19 2.12493 0.00027 -0.00127 -0.00006 -0.00134 2.12359 D20 2.14756 -0.00040 -0.00089 0.00042 -0.00048 2.14708 D21 -0.92627 -0.00070 -0.00050 -0.00061 -0.00111 -0.92738 D22 1.18725 -0.00035 -0.00055 -0.00071 -0.00126 1.18599 D23 -3.04918 -0.00030 -0.00017 -0.00060 -0.00077 -3.04994 D24 -3.12422 -0.00027 -0.00027 -0.00044 -0.00071 -3.12493 D25 -1.01070 0.00008 -0.00033 -0.00053 -0.00086 -1.01156 D26 1.03606 0.00014 0.00006 -0.00043 -0.00037 1.03569 D27 1.08706 -0.00116 -0.00034 -0.00062 -0.00097 1.08610 D28 -3.08260 -0.00081 -0.00040 -0.00072 -0.00112 -3.08372 D29 -1.03584 -0.00075 -0.00001 -0.00062 -0.00063 -1.03647 D30 1.52192 0.00045 -0.00035 -0.00071 -0.00106 1.52086 D31 -2.64775 0.00080 -0.00040 -0.00080 -0.00121 -2.64896 D32 -0.60099 0.00085 -0.00002 -0.00070 -0.00072 -0.60171 D33 0.96013 0.00046 -0.00030 -0.00058 -0.00087 0.95926 D34 -1.05198 0.00139 -0.00067 -0.00038 -0.00105 -1.05303 D35 -1.06477 -0.00040 -0.00043 -0.00054 -0.00097 -1.06574 D36 -3.07688 0.00053 -0.00079 -0.00035 -0.00115 -3.07803 D37 3.11001 -0.00035 -0.00021 -0.00063 -0.00084 3.10917 D38 1.09789 0.00058 -0.00057 -0.00044 -0.00101 1.09688 D39 -0.00515 -0.00056 0.00067 0.00098 0.00165 -0.00350 D40 2.09460 0.00075 0.00073 0.00108 0.00182 2.09642 D41 -2.12140 0.00042 0.00097 0.00110 0.00207 -2.11932 D42 -0.97689 0.00087 0.00021 0.00095 0.00116 -0.97573 D43 -2.10625 -0.00090 0.00035 0.00108 0.00143 -2.10482 D44 -0.00650 0.00042 0.00042 0.00118 0.00160 -0.00490 D45 2.06069 0.00009 0.00065 0.00120 0.00186 2.06255 D46 -3.07799 0.00054 -0.00011 0.00105 0.00094 -3.07704 D47 2.10924 -0.00094 0.00055 0.00102 0.00157 2.11082 D48 -2.07419 0.00038 0.00061 0.00113 0.00174 -2.07245 D49 -0.00700 0.00005 0.00085 0.00114 0.00200 -0.00500 D50 1.13751 0.00050 0.00009 0.00099 0.00108 1.13859 D51 0.93430 0.00117 -0.00052 -0.00087 -0.00139 0.93291 D52 3.13926 0.00037 -0.00107 -0.00081 -0.00188 3.13738 D53 -1.07537 0.00141 -0.00076 -0.00061 -0.00137 -1.07675 D54 -1.17710 0.00035 -0.00068 -0.00106 -0.00174 -1.17884 D55 1.02786 -0.00045 -0.00122 -0.00100 -0.00222 1.02564 D56 3.09641 0.00059 -0.00092 -0.00080 -0.00172 3.09469 D57 3.05839 -0.00017 -0.00101 -0.00098 -0.00199 3.05640 D58 -1.01984 -0.00097 -0.00156 -0.00092 -0.00248 -1.02232 D59 1.04871 0.00007 -0.00125 -0.00072 -0.00198 1.04674 D60 1.21070 0.00151 -0.00021 -0.00060 -0.00081 1.20989 D61 -1.79536 0.00148 -0.00137 -0.00104 -0.00241 -1.79776 D62 3.10216 0.00106 -0.00082 -0.00100 -0.00182 3.10034 D63 1.06013 -0.00130 -0.00028 -0.00102 -0.00129 1.05884 D64 -0.95160 -0.00052 -0.00040 -0.00080 -0.00120 -0.95280 D65 3.08238 -0.00079 0.00017 -0.00086 -0.00068 3.08170 D66 1.07065 0.00000 0.00005 -0.00064 -0.00059 1.07006 D67 -1.09102 -0.00054 -0.00014 -0.00086 -0.00100 -1.09202 D68 -3.10275 0.00024 -0.00026 -0.00064 -0.00090 -3.10365 D69 -2.07587 0.00046 -0.00079 -0.00008 -0.00088 -2.07675 D70 -0.01354 0.00022 -0.00093 -0.00027 -0.00120 -0.01475 D71 2.10521 -0.00249 -0.00097 -0.00051 -0.00148 2.10373 D72 1.08673 0.00083 -0.00034 0.00025 -0.00009 1.08664 D73 -3.13413 0.00059 -0.00048 0.00006 -0.00042 -3.13454 D74 -1.01537 -0.00212 -0.00052 -0.00017 -0.00069 -1.01607 D75 0.02521 -0.00062 0.00081 -0.00032 0.00049 0.02569 D76 -3.13336 -0.00091 0.00045 -0.00059 -0.00014 -3.13351 D77 -0.00512 0.00022 0.00040 0.00089 0.00129 -0.00384 D78 2.09282 -0.00237 0.00089 0.00060 0.00149 2.09431 D79 -2.11131 -0.00504 0.00096 0.00115 0.00212 -2.10919 D80 -2.10019 0.00282 0.00019 0.00099 0.00118 -2.09902 D81 -0.00225 0.00023 0.00068 0.00070 0.00138 -0.00087 D82 2.07680 -0.00245 0.00075 0.00125 0.00201 2.07881 D83 2.09351 0.00574 0.00025 0.00122 0.00147 2.09498 D84 -2.09173 0.00315 0.00074 0.00093 0.00167 -2.09006 D85 -0.01267 0.00048 0.00081 0.00148 0.00229 -0.01038 D86 2.68878 0.00137 0.00023 0.00046 0.00070 2.68948 D87 -1.56432 -0.00055 0.00030 0.00018 0.00048 -1.56384 D88 2.08171 -0.00033 0.00016 -0.00103 -0.00086 2.08085 D89 -1.08161 -0.00079 -0.00090 -0.00068 -0.00158 -1.08319 D90 0.01745 -0.00062 -0.00025 -0.00094 -0.00119 0.01625 D91 3.13731 -0.00108 -0.00132 -0.00059 -0.00191 3.13540 D92 -2.09278 0.00318 -0.00029 -0.00115 -0.00145 -2.09423 D93 1.02709 0.00272 -0.00136 -0.00080 -0.00217 1.02492 D94 -0.02677 0.00077 -0.00034 0.00081 0.00047 -0.02630 D95 3.13238 0.00114 0.00052 0.00053 0.00105 3.13343 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004666 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-1.076795D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776967 0.342452 1.267790 2 6 0 0.558376 0.497075 1.292260 3 6 0 1.276769 -0.078703 0.114072 4 6 0 0.691711 0.529176 -1.161723 5 6 0 -0.824906 0.357509 -1.188411 6 6 0 -1.301378 -0.374798 0.065990 7 1 0 2.383391 0.046044 0.171315 8 1 0 1.128476 0.992801 2.084117 9 1 0 -1.473385 0.691300 2.036634 10 1 0 0.956915 1.616547 -1.201326 11 1 0 1.153513 0.037169 -2.055335 12 1 0 -1.324245 1.358942 -1.236332 13 1 0 -1.134640 -0.217174 -2.098096 14 1 0 -2.406958 -0.514240 0.082378 15 6 0 -0.900801 -2.644087 1.238693 16 6 0 -0.593991 -1.820164 0.014652 17 6 0 0.929492 -1.639108 0.046754 18 6 0 1.367551 -2.374307 1.288541 19 1 0 -0.946942 -2.347295 -0.904194 20 1 0 1.431929 -2.075263 -0.851226 21 8 0 0.271993 -2.957487 1.934929 22 8 0 -1.933612 -3.090083 1.710380 23 8 0 2.454719 -2.568026 1.806747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344489 0.000000 3 C 2.392962 1.495238 0.000000 4 C 2.845068 2.457812 1.529529 0.000000 5 C 2.456714 2.843708 2.510732 1.526535 0.000000 6 C 1.494583 2.392193 2.595540 2.509353 1.528666 7 H 3.358270 2.188749 1.115101 2.207303 3.498433 8 H 2.172570 1.094438 2.247485 3.307747 3.863772 9 H 1.094447 2.172526 3.442746 3.865671 3.306487 10 H 3.275088 2.762249 2.169435 1.119945 2.181795 11 H 3.855271 3.431049 2.175993 1.119766 2.183647 12 H 2.757425 3.268158 3.264305 2.181320 1.120046 13 H 3.430787 3.856290 3.275325 2.183894 1.119698 14 H 2.189976 3.358539 3.709521 3.498322 2.208561 15 C 2.989247 3.463953 3.547926 4.285754 3.860851 16 C 2.506140 2.886144 2.557795 2.925113 2.498588 17 C 2.886089 2.500458 1.599999 2.493675 2.930874 18 C 3.461238 2.983222 2.580197 3.858855 4.290102 19 H 3.461379 3.896259 3.335905 3.320481 2.722433 20 H 3.900615 3.460426 2.223089 2.725331 3.335472 21 O 3.526328 3.525484 3.551407 4.682118 4.684830 22 O 3.649111 4.387771 4.682217 5.314164 4.638762 23 O 4.382368 3.640832 3.232560 4.638175 5.318427 6 7 8 9 10 6 C 0.000000 7 H 3.710219 0.000000 8 H 3.441999 2.475878 0.000000 9 H 2.247130 4.332492 2.619702 0.000000 10 H 3.266716 2.526946 3.348526 4.152930 0.000000 11 H 3.270509 2.543748 4.248403 4.906394 1.806217 12 H 2.168506 4.177528 4.144307 3.343695 2.295927 13 H 2.176215 4.194765 4.906795 4.246889 2.922556 14 H 1.114460 4.823824 4.333293 2.478711 4.183754 15 C 2.585608 4.377444 4.249666 3.476978 5.249553 16 C 1.610004 3.517397 3.893886 3.342035 3.961678 17 C 2.564300 2.229142 3.334275 3.894130 3.486796 18 C 3.551880 2.852757 3.468071 4.245999 4.721755 19 H 2.226573 4.239801 4.938988 4.261300 4.407381 20 H 3.347213 2.539845 4.256917 4.943123 3.738672 21 O 3.555097 4.073025 4.044823 4.046027 5.588112 22 O 3.236744 5.553425 5.117227 3.823233 6.243841 23 O 4.684950 3.084329 3.809901 5.109409 5.366802 11 12 13 14 15 11 H 0.000000 12 H 2.925258 0.000000 13 H 2.302642 1.806302 0.000000 14 H 4.189370 2.533786 2.541950 0.000000 15 C 4.718047 4.725388 4.132645 2.853388 0.000000 16 C 3.284555 3.493557 2.706581 2.235369 1.507070 17 C 2.697938 3.964082 3.298927 3.521150 2.404303 18 C 4.128261 5.249561 4.731119 4.377396 2.284882 19 H 3.379749 3.740169 2.449092 2.542649 2.163834 20 H 2.447399 4.420244 3.405063 4.247995 3.183230 21 O 5.066286 5.588956 5.074763 4.071631 1.399431 22 O 5.787111 5.371058 4.836988 3.083734 1.219877 23 O 4.836927 6.241953 5.801535 5.552242 3.404113 16 17 18 19 20 16 C 0.000000 17 C 1.534540 0.000000 18 C 2.403646 1.508127 0.000000 19 H 1.116566 2.219647 3.188368 0.000000 20 H 2.217921 1.117606 2.161522 2.394960 0.000000 21 O 2.393929 2.394918 1.399344 3.149405 3.144270 22 O 2.506546 3.615293 3.404110 2.891582 4.349547 23 O 3.614628 2.507346 1.219836 4.355367 2.890284 21 22 23 21 O 0.000000 22 O 2.220968 0.000000 23 O 2.220902 4.420326 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986326 0.667274 1.462559 2 6 0 0.984632 -0.677203 1.457305 3 6 0 1.098997 -1.297900 0.101801 4 6 0 2.360413 -0.762441 -0.577591 5 6 0 2.364990 0.764060 -0.568540 6 6 0 1.104747 1.297611 0.112585 7 1 0 1.074288 -2.412458 0.126337 8 1 0 0.906229 -1.318208 2.340912 9 1 0 0.909235 1.301472 2.351190 10 1 0 3.259237 -1.153427 -0.035814 11 1 0 2.408609 -1.144208 -1.629164 12 1 0 3.263772 1.142423 -0.017598 13 1 0 2.420751 1.158359 -1.615030 14 1 0 1.076372 2.411343 0.141154 15 6 0 -1.458464 1.143805 -0.190170 16 6 0 -0.124483 0.767233 -0.781734 17 6 0 -0.124890 -0.767307 -0.781697 18 6 0 -1.460039 -1.141076 -0.188300 19 1 0 -0.020531 1.199005 -1.806178 20 1 0 -0.031580 -1.195927 -1.809618 21 8 0 -2.205880 0.002079 0.120054 22 8 0 -1.999349 2.212078 0.042933 23 8 0 -2.002240 -2.208246 0.046574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3009464 0.8746109 0.6562534 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1475798697 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155250670218 A.U. after 10 cycles Convg = 0.6920D-08 -V/T = 0.9967 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 0.000022710 -0.000099121 -0.000028477 2 6 -0.000012642 -0.000014822 0.000054090 3 6 -0.006967638 -0.031976726 -0.001425652 4 6 -0.000065571 0.000024066 -0.000056696 5 6 0.000169449 0.000008503 -0.000001120 6 6 0.016006536 -0.032732453 -0.001015219 7 1 -0.000021754 -0.000006978 0.000011452 8 1 -0.000014348 0.000025064 -0.000014950 9 1 0.000002306 0.000033117 -0.000007530 10 1 0.000003141 0.000000192 0.000036905 11 1 0.000018336 0.000008835 -0.000000691 12 1 -0.000066087 -0.000018994 -0.000018456 13 1 -0.000010083 -0.000047164 0.000028040 14 1 -0.000002718 0.000011985 0.000008204 15 6 0.000016602 -0.000019176 -0.000008921 16 6 -0.016231449 0.032965891 0.001090742 17 6 0.007200403 0.031725328 0.001341723 18 6 -0.000081566 0.000015780 0.000022372 19 1 0.000042600 -0.000169318 -0.000055225 20 1 -0.000052981 0.000193919 0.000048872 21 8 0.000011385 0.000066430 0.000006445 22 8 0.000007489 0.000006176 -0.000003801 23 8 0.000025880 -0.000000535 -0.000012108 ------------------------------------------------------------------- Cartesian Forces: Max 0.032965891 RMS 0.008352246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023703472 RMS 0.003004952 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 14 15 16 17 18 19 20 21 22 23 DE= -1.57D-06 DEPred=-1.08D-06 R= 1.46D+00 SS= 1.41D+00 RLast= 1.44D-02 DXNew= 5.0454D+00 4.3199D-02 Trust test= 1.46D+00 RLast= 1.44D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00300 0.00519 0.00960 0.01699 0.01825 Eigenvalues --- 0.02112 0.02270 0.02744 0.03001 0.03487 Eigenvalues --- 0.03622 0.03898 0.04163 0.04566 0.04991 Eigenvalues --- 0.05196 0.05629 0.06025 0.06250 0.06643 Eigenvalues --- 0.07003 0.07056 0.07363 0.07837 0.08508 Eigenvalues --- 0.08554 0.09141 0.09462 0.10571 0.11358 Eigenvalues --- 0.12440 0.14773 0.15964 0.16263 0.18144 Eigenvalues --- 0.23042 0.25004 0.25445 0.25579 0.26462 Eigenvalues --- 0.27414 0.30166 0.30963 0.31076 0.31194 Eigenvalues --- 0.31457 0.32599 0.33501 0.33729 0.33939 Eigenvalues --- 0.34275 0.36260 0.39731 0.41588 0.43007 Eigenvalues --- 0.47403 0.50851 0.54016 0.66218 0.97007 Eigenvalues --- 1.082811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.13535428D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74783 -0.81616 -0.06180 0.15978 -0.02965 Iteration 1 RMS(Cart)= 0.00102797 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54072 -0.00241 -0.00008 0.00005 -0.00003 2.54069 R2 2.82435 -0.00074 -0.00002 -0.00003 -0.00006 2.82430 R3 2.06821 0.00000 -0.00001 0.00000 -0.00001 2.06820 R4 2.82559 -0.00128 -0.00005 0.00007 0.00002 2.82561 R5 2.06819 -0.00001 0.00002 -0.00002 -0.00001 2.06818 R6 2.89039 -0.00032 -0.00010 0.00011 0.00001 2.89040 R7 2.10724 -0.00002 0.00002 -0.00003 -0.00001 2.10723 R8 3.02356 -0.02286 0.00000 0.00000 0.00000 3.02356 R9 4.20103 -0.00894 -0.00095 -0.00005 -0.00099 4.20004 R10 2.88473 -0.00106 -0.00001 0.00005 0.00003 2.88477 R11 2.11639 0.00000 -0.00005 0.00006 0.00001 2.11640 R12 2.11605 0.00000 -0.00006 0.00005 -0.00001 2.11604 R13 2.88876 0.00205 0.00002 -0.00010 -0.00008 2.88868 R14 2.11658 0.00001 -0.00008 0.00003 -0.00005 2.11654 R15 2.11592 0.00000 -0.00001 0.00004 0.00003 2.11595 R16 5.14465 -0.00480 -0.00011 0.00109 0.00098 5.14564 R17 2.10602 0.00000 0.00002 -0.00003 -0.00001 2.10601 R18 3.04247 -0.02370 0.00000 0.00000 0.00000 3.04247 R19 4.20761 -0.00845 0.00070 0.00055 0.00126 4.20887 R20 2.84795 -0.00030 0.00004 -0.00013 -0.00009 2.84785 R21 2.64454 0.00069 0.00004 0.00000 0.00003 2.64457 R22 2.30523 -0.00001 -0.00001 0.00003 0.00001 2.30525 R23 2.89986 0.00263 0.00011 0.00009 0.00019 2.90005 R24 2.11000 0.00765 0.00022 -0.00004 0.00018 2.11018 R25 2.84995 -0.00019 0.00002 -0.00019 -0.00017 2.84977 R26 2.11197 0.00588 -0.00009 -0.00010 -0.00020 2.11177 R27 2.64438 0.00074 0.00000 -0.00002 -0.00002 2.64436 R28 2.30516 0.00002 -0.00001 0.00005 0.00003 2.30519 A1 2.00238 -0.00023 -0.00002 0.00007 0.00005 2.00243 A2 2.19266 0.00011 0.00003 -0.00006 -0.00003 2.19263 A3 2.08814 0.00013 -0.00001 -0.00001 -0.00002 2.08812 A4 2.00265 -0.00083 0.00001 -0.00003 -0.00003 2.00263 A5 2.19275 0.00040 0.00010 -0.00003 0.00007 2.19282 A6 2.08778 0.00042 -0.00011 0.00006 -0.00005 2.08773 A7 1.89698 0.00098 0.00008 -0.00017 -0.00009 1.89689 A8 1.97498 -0.00057 -0.00016 -0.00001 -0.00017 1.97481 A9 1.88012 -0.00096 0.00003 0.00006 0.00009 1.88022 A10 2.37678 0.00087 0.00023 0.00002 0.00025 2.37703 A11 1.95839 -0.00057 -0.00009 0.00006 -0.00003 1.95835 A12 1.84365 0.00036 -0.00009 0.00006 -0.00003 1.84362 A13 1.59224 -0.00052 -0.00046 -0.00008 -0.00053 1.59171 A14 1.90356 0.00080 0.00024 0.00001 0.00025 1.90381 A15 1.62432 -0.00045 0.00034 0.00020 0.00054 1.62486 A16 1.92827 -0.00030 -0.00008 -0.00009 -0.00017 1.92810 A17 1.90158 0.00026 0.00019 -0.00018 0.00001 1.90159 A18 1.91057 -0.00009 0.00010 -0.00002 0.00008 1.91065 A19 1.92179 0.00031 -0.00017 0.00014 -0.00003 1.92176 A20 1.92449 -0.00012 -0.00017 0.00017 0.00000 1.92449 A21 1.87625 -0.00005 0.00015 -0.00002 0.00013 1.87638 A22 1.92751 -0.00174 0.00005 0.00013 0.00017 1.92768 A23 1.92104 0.00071 0.00019 0.00015 0.00034 1.92138 A24 1.92490 -0.00032 -0.00025 0.00007 -0.00018 1.92472 A25 1.72585 0.00019 0.00055 0.00055 0.00110 1.72695 A26 1.90125 0.00160 -0.00004 0.00001 -0.00003 1.90122 A27 1.91196 0.00029 -0.00008 -0.00027 -0.00035 1.91161 A28 1.87634 -0.00048 0.00014 -0.00011 0.00004 1.87638 A29 2.63169 -0.00091 -0.00065 -0.00066 -0.00131 2.63038 A30 1.11797 0.00039 -0.00084 -0.00041 -0.00125 1.11672 A31 1.89713 0.00031 0.00044 0.00012 0.00056 1.89769 A32 1.97828 -0.00048 -0.00030 0.00001 -0.00029 1.97799 A33 1.87790 -0.00080 -0.00004 -0.00013 -0.00017 1.87773 A34 2.37410 0.00147 -0.00014 -0.00027 -0.00041 2.37370 A35 1.96191 -0.00054 -0.00026 -0.00001 -0.00027 1.96164 A36 1.84102 0.00106 -0.00032 -0.00003 -0.00035 1.84067 A37 1.90076 0.00054 0.00048 0.00004 0.00052 1.90128 A38 1.62430 -0.00131 0.00047 -0.00011 0.00036 1.62466 A39 1.93468 -0.00050 0.00007 -0.00009 -0.00003 1.93465 A40 2.32718 0.00026 0.00004 -0.00002 0.00003 2.32720 A41 2.02115 0.00024 -0.00012 0.00012 0.00000 2.02115 A42 1.95568 -0.00268 -0.00002 -0.00006 -0.00008 1.95560 A43 1.90669 0.00086 -0.00022 -0.00005 -0.00027 1.90643 A44 1.82309 0.00019 -0.00004 0.00002 -0.00003 1.82307 A45 1.92402 -0.00182 0.00015 -0.00029 -0.00014 1.92387 A46 1.96789 -0.00156 -0.00026 -0.00005 -0.00031 1.96758 A47 1.90862 0.00152 0.00013 0.00008 0.00021 1.90882 A48 1.95815 -0.00277 -0.00009 -0.00031 -0.00039 1.95776 A49 1.82149 -0.00021 -0.00002 0.00004 0.00001 1.82151 A50 1.96435 -0.00270 0.00004 -0.00007 -0.00003 1.96432 A51 1.91852 -0.00095 0.00059 0.00021 0.00081 1.91933 A52 1.93489 -0.00030 0.00008 -0.00007 0.00001 1.93489 A53 2.32689 0.00014 0.00002 -0.00009 -0.00008 2.32681 A54 2.02122 0.00015 -0.00010 0.00017 0.00007 2.02129 A55 1.16222 -0.00539 -0.00022 -0.00054 -0.00075 1.16147 A56 1.91025 0.00084 -0.00006 0.00012 0.00006 1.91031 D1 -0.00186 0.00026 0.00001 0.00016 0.00018 -0.00168 D2 -3.14100 0.00061 0.00084 -0.00016 0.00067 -3.14033 D3 3.13882 -0.00016 -0.00091 0.00024 -0.00067 3.13815 D4 -0.00033 0.00018 -0.00009 -0.00009 -0.00017 -0.00050 D5 -0.97356 -0.00141 0.00039 0.00007 0.00046 -0.97311 D6 3.11465 -0.00060 0.00061 -0.00002 0.00059 3.11523 D7 1.01201 -0.00043 0.00021 0.00002 0.00024 1.01225 D8 0.98374 0.00083 0.00035 0.00048 0.00083 0.98457 D9 2.16888 -0.00102 0.00125 0.00000 0.00125 2.17013 D10 -0.02609 -0.00021 0.00147 -0.00009 0.00138 -0.02471 D11 -2.12873 -0.00004 0.00108 -0.00005 0.00103 -2.12770 D12 -2.15700 0.00123 0.00121 0.00041 0.00162 -2.15537 D13 0.97398 0.00103 0.00004 0.00004 0.00008 0.97406 D14 -3.12133 0.00062 -0.00014 -0.00002 -0.00016 -3.12149 D15 -1.01571 0.00061 0.00009 0.00002 0.00011 -1.01560 D16 -0.99222 -0.00006 0.00051 0.00036 0.00088 -0.99135 D17 -2.16990 0.00070 -0.00073 0.00035 -0.00039 -2.17029 D18 0.01797 0.00030 -0.00091 0.00029 -0.00062 0.01735 D19 2.12359 0.00028 -0.00068 0.00033 -0.00035 2.12324 D20 2.14708 -0.00038 -0.00026 0.00067 0.00041 2.14749 D21 -0.92738 -0.00069 -0.00059 -0.00063 -0.00122 -0.92860 D22 1.18599 -0.00033 -0.00073 -0.00063 -0.00136 1.18463 D23 -3.04994 -0.00030 -0.00038 -0.00077 -0.00116 -3.05110 D24 -3.12493 -0.00028 -0.00037 -0.00053 -0.00091 -3.12583 D25 -1.01156 0.00009 -0.00051 -0.00053 -0.00104 -1.01260 D26 1.03569 0.00012 -0.00017 -0.00067 -0.00084 1.03485 D27 1.08610 -0.00115 -0.00056 -0.00061 -0.00117 1.08493 D28 -3.08372 -0.00079 -0.00070 -0.00061 -0.00131 -3.08503 D29 -1.03647 -0.00076 -0.00036 -0.00075 -0.00111 -1.03758 D30 1.52086 0.00045 -0.00054 -0.00072 -0.00127 1.51959 D31 -2.64896 0.00081 -0.00068 -0.00072 -0.00141 -2.65036 D32 -0.60171 0.00084 -0.00034 -0.00086 -0.00120 -0.60291 D33 0.95926 0.00045 -0.00032 -0.00049 -0.00081 0.95845 D34 -1.05303 0.00139 -0.00033 -0.00040 -0.00073 -1.05376 D35 -1.06574 -0.00040 -0.00038 -0.00035 -0.00074 -1.06647 D36 -3.07803 0.00053 -0.00038 -0.00027 -0.00065 -3.07869 D37 3.10917 -0.00035 -0.00035 -0.00046 -0.00081 3.10836 D38 1.09688 0.00058 -0.00035 -0.00038 -0.00073 1.09615 D39 -0.00350 -0.00057 0.00099 0.00088 0.00187 -0.00163 D40 2.09642 0.00077 0.00108 0.00108 0.00216 2.09858 D41 -2.11932 0.00042 0.00122 0.00109 0.00231 -2.11701 D42 -0.97573 0.00090 0.00051 0.00083 0.00134 -0.97439 D43 -2.10482 -0.00090 0.00091 0.00107 0.00199 -2.10283 D44 -0.00490 0.00044 0.00101 0.00127 0.00228 -0.00262 D45 2.06255 0.00010 0.00115 0.00128 0.00243 2.06497 D46 -3.07704 0.00057 0.00043 0.00102 0.00146 -3.07559 D47 2.11082 -0.00095 0.00094 0.00091 0.00185 2.11267 D48 -2.07245 0.00039 0.00104 0.00111 0.00214 -2.07031 D49 -0.00500 0.00004 0.00118 0.00111 0.00229 -0.00271 D50 1.13859 0.00052 0.00046 0.00086 0.00132 1.13991 D51 0.93291 0.00117 -0.00091 -0.00066 -0.00158 0.93133 D52 3.13738 0.00039 -0.00116 -0.00056 -0.00172 3.13566 D53 -1.07675 0.00142 -0.00091 -0.00055 -0.00146 -1.07821 D54 -1.17884 0.00034 -0.00115 -0.00094 -0.00209 -1.18092 D55 1.02564 -0.00043 -0.00139 -0.00084 -0.00223 1.02340 D56 3.09469 0.00059 -0.00115 -0.00082 -0.00197 3.09272 D57 3.05640 -0.00017 -0.00125 -0.00067 -0.00192 3.05448 D58 -1.02232 -0.00094 -0.00149 -0.00057 -0.00206 -1.02438 D59 1.04674 0.00009 -0.00125 -0.00055 -0.00180 1.04494 D60 1.20989 0.00150 -0.00018 -0.00045 -0.00064 1.20925 D61 -1.79776 0.00150 -0.00146 -0.00110 -0.00256 -1.80033 D62 3.10034 0.00106 -0.00072 -0.00062 -0.00134 3.09900 D63 1.05884 -0.00129 -0.00060 -0.00052 -0.00112 1.05772 D64 -0.95280 -0.00050 -0.00040 -0.00048 -0.00088 -0.95367 D65 3.08170 -0.00079 -0.00027 -0.00047 -0.00073 3.08097 D66 1.07006 0.00000 -0.00007 -0.00042 -0.00049 1.06957 D67 -1.09202 -0.00054 -0.00050 -0.00048 -0.00098 -1.09299 D68 -3.10365 0.00025 -0.00030 -0.00043 -0.00073 -3.10439 D69 -2.07675 0.00047 0.00015 -0.00011 0.00004 -2.07671 D70 -0.01475 0.00024 -0.00015 -0.00019 -0.00034 -0.01508 D71 2.10373 -0.00247 -0.00041 -0.00039 -0.00080 2.10293 D72 1.08664 0.00081 0.00073 -0.00051 0.00022 1.08686 D73 -3.13454 0.00058 0.00043 -0.00059 -0.00016 -3.13470 D74 -1.01607 -0.00213 0.00017 -0.00079 -0.00062 -1.01668 D75 0.02569 -0.00063 -0.00035 -0.00017 -0.00052 0.02517 D76 -3.13351 -0.00091 -0.00082 0.00015 -0.00067 -3.13417 D77 -0.00384 0.00022 0.00044 0.00065 0.00109 -0.00275 D78 2.09431 -0.00238 0.00039 0.00035 0.00074 2.09506 D79 -2.10919 -0.00507 0.00110 0.00060 0.00171 -2.10749 D80 -2.09902 0.00283 0.00060 0.00074 0.00134 -2.09768 D81 -0.00087 0.00022 0.00055 0.00044 0.00099 0.00012 D82 2.07881 -0.00247 0.00126 0.00069 0.00195 2.08076 D83 2.09498 0.00575 0.00059 0.00111 0.00169 2.09667 D84 -2.09006 0.00315 0.00054 0.00081 0.00134 -2.08871 D85 -0.01038 0.00046 0.00125 0.00106 0.00231 -0.00807 D86 2.68948 0.00136 0.00038 0.00020 0.00058 2.69006 D87 -1.56384 -0.00056 0.00026 0.00000 0.00026 -1.56357 D88 2.08085 -0.00035 -0.00070 -0.00062 -0.00132 2.07953 D89 -1.08319 -0.00079 -0.00109 -0.00048 -0.00157 -1.08476 D90 0.01625 -0.00062 -0.00080 -0.00058 -0.00137 0.01488 D91 3.13540 -0.00106 -0.00118 -0.00044 -0.00162 3.13377 D92 -2.09423 0.00318 -0.00113 -0.00063 -0.00177 -2.09599 D93 1.02492 0.00274 -0.00152 -0.00050 -0.00202 1.02290 D94 -0.02630 0.00078 0.00073 0.00048 0.00121 -0.02509 D95 3.13343 0.00113 0.00105 0.00037 0.00142 3.13485 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004354 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-5.969074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777183 0.342441 1.267726 2 6 0 0.558170 0.496805 1.292566 3 6 0 1.276713 -0.078784 0.114363 4 6 0 0.692043 0.529738 -1.161308 5 6 0 -0.824433 0.356818 -1.188926 6 6 0 -1.301469 -0.374554 0.065756 7 1 0 2.383312 0.045956 0.171979 8 1 0 1.128275 0.991795 2.084875 9 1 0 -1.473642 0.690690 2.036800 10 1 0 0.956319 1.617381 -1.199747 11 1 0 1.154718 0.038847 -2.055077 12 1 0 -1.324867 1.357594 -1.238546 13 1 0 -1.132816 -0.219465 -2.098078 14 1 0 -2.407159 -0.513086 0.081881 15 6 0 -0.900862 -2.643129 1.239581 16 6 0 -0.594506 -1.820143 0.014857 17 6 0 0.929092 -1.639081 0.046302 18 6 0 1.367719 -2.374528 1.287630 19 1 0 -0.947453 -2.348339 -0.903494 20 1 0 1.430949 -2.074114 -0.852416 21 8 0 0.272262 -2.956373 1.935365 22 8 0 -1.933509 -3.088665 1.712079 23 8 0 2.455341 -2.569524 1.804443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344475 0.000000 3 C 2.392941 1.495249 0.000000 4 C 2.844980 2.457743 1.529533 0.000000 5 C 2.457148 2.844114 2.510602 1.526553 0.000000 6 C 1.494553 2.392192 2.595546 2.509486 1.528625 7 H 3.358168 2.188635 1.115097 2.207281 3.498332 8 H 2.172594 1.094435 2.247463 3.307793 3.864458 9 H 1.094443 2.172495 3.442718 3.865746 3.307302 10 H 3.273977 2.761492 2.169450 1.119950 2.181792 11 H 3.855572 3.431080 2.176049 1.119761 2.183658 12 H 2.758965 3.270063 3.265235 2.181568 1.120022 13 H 3.430867 3.856027 3.274220 2.183794 1.119714 14 H 2.189743 3.358394 3.709526 3.498293 2.208326 15 C 2.988263 3.462768 3.547367 4.285872 3.860462 16 C 2.505957 2.886079 2.558065 2.925836 2.498223 17 C 2.886119 2.500553 1.600000 2.493650 2.929889 18 C 3.461636 2.983278 2.579783 3.858574 4.289418 19 H 3.461717 3.896719 3.336739 3.322310 2.722954 20 H 3.900075 3.460103 2.222564 2.724232 3.333079 21 O 3.525514 3.524113 3.550421 4.681727 4.684140 22 O 3.647880 4.386348 4.681625 5.314388 4.638667 23 O 4.383699 3.641930 3.232541 4.637922 5.317956 6 7 8 9 10 6 C 0.000000 7 H 3.710218 0.000000 8 H 3.442006 2.475661 0.000000 9 H 2.247087 4.332359 2.619723 0.000000 10 H 3.266023 2.527315 3.348084 4.151952 0.000000 11 H 3.271343 2.543477 4.248295 4.906795 1.806301 12 H 2.168430 4.178584 4.146907 3.345860 2.296259 13 H 2.175931 4.193658 4.906809 4.247559 2.923267 14 H 1.114452 4.823822 4.333122 2.478353 4.182636 15 C 2.585494 4.376842 4.247893 3.475339 5.248942 16 C 1.610004 3.517728 3.893578 3.341469 3.961931 17 C 2.564138 2.229327 3.334211 3.893975 3.486822 18 C 3.552103 2.852165 3.467717 4.246192 4.721402 19 H 2.227240 4.240670 4.939179 4.261208 4.408974 20 H 3.346289 2.539897 4.256652 4.942505 3.738054 21 O 3.554976 4.071859 4.042666 4.044692 5.587136 22 O 3.236704 5.552720 5.115042 3.821053 6.243133 23 O 4.685568 3.083968 3.810871 5.110763 5.366787 11 12 13 14 15 11 H 0.000000 12 H 2.924750 0.000000 13 H 2.302474 1.806321 0.000000 14 H 4.190249 2.532652 2.542122 0.000000 15 C 4.719447 4.725111 4.131334 2.854169 0.000000 16 C 3.286375 3.493202 2.704893 2.235755 1.507020 17 C 2.698545 3.963739 3.296232 3.521321 2.404321 18 C 4.128371 5.249793 4.728636 4.378185 2.284933 19 H 3.382887 3.740139 2.448162 2.543592 2.163757 20 H 2.446896 4.418171 3.400630 4.247445 3.183956 21 O 5.066922 5.588814 5.072827 4.072389 1.399449 22 O 5.788778 5.370834 4.836395 3.084720 1.219884 23 O 4.836437 6.242757 5.798907 5.553383 3.404202 16 17 18 19 20 16 C 0.000000 17 C 1.534641 0.000000 18 C 2.403669 1.508036 0.000000 19 H 1.116660 2.219590 3.187747 0.000000 20 H 2.217912 1.117501 2.161954 2.394703 0.000000 21 O 2.393879 2.394837 1.399332 3.149052 3.145260 22 O 2.506520 3.615328 3.404153 2.891645 4.350348 23 O 3.614659 2.507234 1.219853 4.354407 2.890279 21 22 23 21 O 0.000000 22 O 2.220987 0.000000 23 O 2.220952 4.420413 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986211 0.668826 1.461939 2 6 0 0.983915 -0.675642 1.458148 3 6 0 1.098493 -1.297836 0.103336 4 6 0 2.360485 -0.763668 -0.576013 5 6 0 2.364735 0.762868 -0.569909 6 6 0 1.105157 1.297690 0.111357 7 1 0 1.073420 -2.412349 0.129254 8 1 0 0.904469 -1.315710 2.342337 9 1 0 0.908490 1.304000 2.349813 10 1 0 3.258858 -1.153385 -0.032567 11 1 0 2.409678 -1.147453 -1.626800 12 1 0 3.264003 1.142839 -0.020919 13 1 0 2.418926 1.154983 -1.617319 14 1 0 1.077840 2.411460 0.139137 15 6 0 -1.458075 1.143805 -0.190205 16 6 0 -0.124439 0.767054 -0.782305 17 6 0 -0.124694 -0.767587 -0.781338 18 6 0 -1.459959 -1.141127 -0.188289 19 1 0 -0.021473 1.197934 -1.807327 20 1 0 -0.029943 -1.196753 -1.808785 21 8 0 -2.205329 0.002143 0.120724 22 8 0 -1.998924 2.212142 0.042722 23 8 0 -2.002653 -2.208268 0.045661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008761 0.8747405 0.6563274 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1561514168 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155251645692 A.U. after 10 cycles Convg = 0.4717D-08 -V/T = 0.9967 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 0.000032903 -0.000108740 -0.000020448 2 6 0.000005266 -0.000045879 0.000057637 3 6 -0.007001362 -0.031892895 -0.001445807 4 6 -0.000108246 0.000028570 -0.000035569 5 6 0.000167676 0.000028382 -0.000013448 6 6 0.015982503 -0.032761933 -0.001039279 7 1 -0.000015935 -0.000032919 0.000003687 8 1 -0.000020106 0.000043627 -0.000019800 9 1 -0.000005032 0.000058085 -0.000016470 10 1 0.000009385 -0.000007458 0.000031431 11 1 0.000018820 0.000016208 0.000001509 12 1 -0.000037002 0.000000368 -0.000023384 13 1 -0.000018204 -0.000028188 0.000009285 14 1 -0.000005659 -0.000037459 0.000005996 15 6 0.000013418 -0.000051259 0.000015661 16 6 -0.016164777 0.032956414 0.001063231 17 6 0.007159172 0.031799803 0.001355455 18 6 -0.000047950 -0.000050916 0.000024483 19 1 0.000025110 -0.000090248 -0.000007093 20 1 -0.000019864 0.000107589 0.000035847 21 8 0.000014038 0.000035157 0.000019631 22 8 0.000024730 0.000016233 -0.000000975 23 8 -0.000008884 0.000017458 -0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.032956414 RMS 0.008350227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023686006 RMS 0.003002070 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 14 15 16 17 18 19 20 21 22 23 24 DE= -9.75D-07 DEPred=-5.97D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.34D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00231 0.00528 0.00907 0.01764 0.01957 Eigenvalues --- 0.02118 0.02448 0.02599 0.02949 0.03465 Eigenvalues --- 0.03603 0.03731 0.03896 0.04537 0.05002 Eigenvalues --- 0.05248 0.05508 0.05944 0.06156 0.06611 Eigenvalues --- 0.07019 0.07092 0.07473 0.07830 0.08216 Eigenvalues --- 0.08531 0.08918 0.09516 0.10336 0.10980 Eigenvalues --- 0.12353 0.14657 0.15976 0.16199 0.18039 Eigenvalues --- 0.23205 0.24940 0.25480 0.25678 0.26329 Eigenvalues --- 0.27476 0.30154 0.30953 0.31077 0.31162 Eigenvalues --- 0.31470 0.32643 0.33496 0.33735 0.33945 Eigenvalues --- 0.34203 0.36328 0.40213 0.41759 0.42990 Eigenvalues --- 0.47167 0.51022 0.54016 0.66772 0.96966 Eigenvalues --- 1.086051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.11467595D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04858 -1.20273 -0.11761 0.32159 -0.04983 Iteration 1 RMS(Cart)= 0.00102799 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54069 -0.00241 0.00013 -0.00015 -0.00001 2.54068 R2 2.82430 -0.00074 -0.00009 -0.00001 -0.00010 2.82419 R3 2.06820 0.00001 0.00002 0.00002 0.00004 2.06824 R4 2.82561 -0.00129 0.00007 -0.00002 0.00005 2.82566 R5 2.06818 -0.00001 -0.00001 -0.00001 -0.00001 2.06817 R6 2.89040 -0.00032 0.00006 -0.00001 0.00006 2.89045 R7 2.10723 -0.00002 -0.00005 -0.00002 -0.00006 2.10717 R8 3.02356 -0.02283 0.00000 0.00000 0.00000 3.02356 R9 4.20004 -0.00890 -0.00057 -0.00025 -0.00081 4.19923 R10 2.88477 -0.00109 -0.00005 -0.00019 -0.00024 2.88453 R11 2.11640 -0.00001 0.00002 -0.00003 -0.00001 2.11639 R12 2.11604 0.00000 0.00001 -0.00006 -0.00005 2.11600 R13 2.88868 0.00207 -0.00003 0.00022 0.00019 2.88887 R14 2.11654 0.00002 0.00001 0.00000 0.00001 2.11655 R15 2.11595 0.00001 0.00003 0.00005 0.00008 2.11603 R16 5.14564 -0.00479 0.00093 0.00024 0.00117 5.14681 R17 2.10601 0.00001 -0.00002 0.00003 0.00001 2.10602 R18 3.04247 -0.02369 0.00000 0.00000 0.00000 3.04247 R19 4.20887 -0.00850 0.00108 0.00003 0.00112 4.20999 R20 2.84785 -0.00025 0.00002 0.00009 0.00011 2.84796 R21 2.64457 0.00068 0.00000 0.00000 0.00000 2.64458 R22 2.30525 -0.00003 0.00000 -0.00002 -0.00001 2.30523 R23 2.90005 0.00261 0.00023 0.00001 0.00023 2.90028 R24 2.11018 0.00763 0.00003 0.00003 0.00005 2.11023 R25 2.84977 -0.00014 -0.00008 0.00010 0.00001 2.84979 R26 2.11177 0.00590 -0.00017 0.00001 -0.00017 2.11160 R27 2.64436 0.00074 -0.00008 -0.00004 -0.00011 2.64424 R28 2.30519 -0.00001 0.00003 -0.00002 0.00001 2.30519 A1 2.00243 -0.00023 0.00011 0.00005 0.00016 2.00259 A2 2.19263 0.00011 -0.00011 -0.00004 -0.00015 2.19248 A3 2.08812 0.00013 0.00000 -0.00001 -0.00001 2.08812 A4 2.00263 -0.00083 -0.00004 0.00001 -0.00003 2.00260 A5 2.19282 0.00040 -0.00001 -0.00004 -0.00005 2.19278 A6 2.08773 0.00043 0.00005 0.00003 0.00008 2.08781 A7 1.89689 0.00097 -0.00017 -0.00016 -0.00033 1.89655 A8 1.97481 -0.00057 -0.00009 0.00006 -0.00004 1.97478 A9 1.88022 -0.00095 0.00001 0.00003 0.00004 1.88026 A10 2.37703 0.00088 0.00008 0.00009 0.00017 2.37720 A11 1.95835 -0.00057 0.00010 0.00002 0.00012 1.95847 A12 1.84362 0.00037 0.00005 0.00011 0.00016 1.84378 A13 1.59171 -0.00050 -0.00022 0.00002 -0.00019 1.59152 A14 1.90381 0.00079 0.00011 -0.00005 0.00006 1.90387 A15 1.62486 -0.00046 0.00034 -0.00002 0.00032 1.62518 A16 1.92810 -0.00029 -0.00007 0.00005 -0.00002 1.92808 A17 1.90159 0.00025 -0.00019 -0.00009 -0.00028 1.90131 A18 1.91065 -0.00009 0.00001 0.00005 0.00006 1.91071 A19 1.92176 0.00031 0.00006 -0.00001 0.00005 1.92180 A20 1.92449 -0.00012 0.00011 0.00002 0.00013 1.92462 A21 1.87638 -0.00006 0.00009 -0.00003 0.00006 1.87644 A22 1.92768 -0.00175 0.00020 -0.00001 0.00019 1.92787 A23 1.92138 0.00070 0.00028 -0.00001 0.00027 1.92165 A24 1.92472 -0.00032 0.00001 -0.00002 -0.00001 1.92471 A25 1.72695 0.00019 0.00074 0.00048 0.00122 1.72817 A26 1.90122 0.00162 -0.00003 0.00008 0.00005 1.90127 A27 1.91161 0.00029 -0.00035 -0.00002 -0.00037 1.91124 A28 1.87638 -0.00048 -0.00012 -0.00002 -0.00014 1.87624 A29 2.63038 -0.00090 -0.00093 -0.00044 -0.00137 2.62901 A30 1.11672 0.00041 -0.00085 -0.00029 -0.00114 1.11558 A31 1.89769 0.00029 0.00028 0.00010 0.00038 1.89807 A32 1.97799 -0.00047 -0.00007 0.00006 0.00000 1.97799 A33 1.87773 -0.00081 -0.00014 -0.00008 -0.00022 1.87751 A34 2.37370 0.00146 -0.00039 -0.00008 -0.00046 2.37323 A35 1.96164 -0.00053 -0.00006 0.00007 0.00002 1.96165 A36 1.84067 0.00107 -0.00029 -0.00010 -0.00038 1.84029 A37 1.90128 0.00053 0.00024 -0.00007 0.00017 1.90145 A38 1.62466 -0.00132 0.00019 -0.00019 0.00001 1.62467 A39 1.93465 -0.00048 0.00004 0.00006 0.00010 1.93475 A40 2.32720 0.00026 -0.00001 0.00000 -0.00002 2.32719 A41 2.02115 0.00022 -0.00002 -0.00006 -0.00008 2.02107 A42 1.95560 -0.00266 -0.00023 0.00013 -0.00009 1.95551 A43 1.90643 0.00086 -0.00011 -0.00003 -0.00014 1.90629 A44 1.82307 0.00018 -0.00008 -0.00003 -0.00011 1.82295 A45 1.92387 -0.00182 -0.00004 -0.00016 -0.00019 1.92368 A46 1.96758 -0.00155 -0.00032 0.00007 -0.00025 1.96733 A47 1.90882 0.00151 0.00013 0.00003 0.00016 1.90899 A48 1.95776 -0.00275 -0.00054 0.00006 -0.00047 1.95728 A49 1.82151 -0.00021 -0.00001 -0.00003 -0.00004 1.82147 A50 1.96432 -0.00269 -0.00008 0.00013 0.00006 1.96438 A51 1.91933 -0.00098 0.00080 -0.00002 0.00078 1.92011 A52 1.93489 -0.00029 0.00007 0.00006 0.00013 1.93503 A53 2.32681 0.00015 -0.00014 -0.00001 -0.00015 2.32666 A54 2.02129 0.00013 0.00008 -0.00005 0.00002 2.02131 A55 1.16147 -0.00536 -0.00066 -0.00012 -0.00077 1.16070 A56 1.91031 0.00082 0.00001 -0.00006 -0.00005 1.91026 D1 -0.00168 0.00026 0.00020 0.00014 0.00034 -0.00135 D2 -3.14033 0.00060 -0.00012 -0.00023 -0.00034 -3.14067 D3 3.13815 -0.00016 0.00036 0.00035 0.00071 3.13886 D4 -0.00050 0.00018 0.00004 -0.00001 0.00003 -0.00047 D5 -0.97311 -0.00142 0.00030 0.00009 0.00039 -0.97272 D6 3.11523 -0.00061 0.00020 -0.00013 0.00008 3.11531 D7 1.01225 -0.00043 0.00004 -0.00002 0.00002 1.01226 D8 0.98457 0.00083 0.00039 0.00021 0.00060 0.98517 D9 2.17013 -0.00103 0.00015 -0.00011 0.00004 2.17018 D10 -0.02471 -0.00022 0.00005 -0.00033 -0.00027 -0.02498 D11 -2.12770 -0.00004 -0.00011 -0.00022 -0.00033 -2.12803 D12 -2.15537 0.00122 0.00024 0.00001 0.00025 -2.15512 D13 0.97406 0.00104 0.00000 0.00004 0.00004 0.97410 D14 -3.12149 0.00063 -0.00007 -0.00001 -0.00009 -3.12158 D15 -1.01560 0.00061 0.00001 -0.00002 0.00000 -1.01561 D16 -0.99135 -0.00007 0.00051 0.00014 0.00064 -0.99070 D17 -2.17029 0.00072 0.00030 0.00038 0.00068 -2.16961 D18 0.01735 0.00031 0.00023 0.00032 0.00055 0.01790 D19 2.12324 0.00029 0.00031 0.00032 0.00063 2.12387 D20 2.14749 -0.00038 0.00080 0.00048 0.00128 2.14877 D21 -0.92860 -0.00070 -0.00091 -0.00057 -0.00148 -0.93008 D22 1.18463 -0.00033 -0.00101 -0.00061 -0.00161 1.18302 D23 -3.05110 -0.00030 -0.00100 -0.00066 -0.00166 -3.05277 D24 -3.12583 -0.00028 -0.00073 -0.00054 -0.00127 -3.12710 D25 -1.01260 0.00009 -0.00083 -0.00057 -0.00140 -1.01400 D26 1.03485 0.00011 -0.00083 -0.00063 -0.00145 1.03340 D27 1.08493 -0.00115 -0.00095 -0.00056 -0.00150 1.08343 D28 -3.08503 -0.00078 -0.00105 -0.00059 -0.00164 -3.08667 D29 -1.03758 -0.00076 -0.00105 -0.00064 -0.00169 -1.03926 D30 1.51959 0.00045 -0.00101 -0.00053 -0.00154 1.51805 D31 -2.65036 0.00082 -0.00111 -0.00056 -0.00167 -2.65204 D32 -0.60291 0.00085 -0.00111 -0.00061 -0.00172 -0.60464 D33 0.95845 0.00046 -0.00050 -0.00030 -0.00080 0.95765 D34 -1.05376 0.00138 -0.00025 -0.00032 -0.00057 -1.05434 D35 -1.06647 -0.00039 -0.00033 -0.00018 -0.00052 -1.06699 D36 -3.07869 0.00053 -0.00009 -0.00020 -0.00029 -3.07898 D37 3.10836 -0.00035 -0.00054 -0.00024 -0.00078 3.10758 D38 1.09615 0.00058 -0.00030 -0.00025 -0.00055 1.09560 D39 -0.00163 -0.00058 0.00139 0.00081 0.00219 0.00056 D40 2.09858 0.00078 0.00166 0.00089 0.00255 2.10113 D41 -2.11701 0.00042 0.00169 0.00085 0.00254 -2.11447 D42 -0.97439 0.00092 0.00103 0.00070 0.00173 -0.97266 D43 -2.10283 -0.00091 0.00164 0.00089 0.00253 -2.10031 D44 -0.00262 0.00044 0.00191 0.00097 0.00288 0.00026 D45 2.06497 0.00009 0.00194 0.00093 0.00287 2.06784 D46 -3.07559 0.00058 0.00128 0.00078 0.00206 -3.07352 D47 2.11267 -0.00096 0.00143 0.00091 0.00234 2.11501 D48 -2.07031 0.00039 0.00170 0.00100 0.00270 -2.06761 D49 -0.00271 0.00004 0.00173 0.00096 0.00269 -0.00003 D50 1.13991 0.00053 0.00107 0.00081 0.00188 1.14179 D51 0.93133 0.00118 -0.00116 -0.00063 -0.00179 0.92954 D52 3.13566 0.00040 -0.00107 -0.00043 -0.00150 3.13416 D53 -1.07821 0.00143 -0.00099 -0.00053 -0.00152 -1.07973 D54 -1.18092 0.00036 -0.00161 -0.00066 -0.00227 -1.18320 D55 1.02340 -0.00042 -0.00153 -0.00045 -0.00198 1.02142 D56 3.09272 0.00061 -0.00144 -0.00056 -0.00200 3.09072 D57 3.05448 -0.00016 -0.00125 -0.00068 -0.00193 3.05255 D58 -1.02438 -0.00093 -0.00116 -0.00047 -0.00163 -1.02601 D59 1.04494 0.00009 -0.00108 -0.00057 -0.00165 1.04329 D60 1.20925 0.00148 -0.00033 -0.00053 -0.00085 1.20840 D61 -1.80033 0.00151 -0.00177 -0.00100 -0.00277 -1.80309 D62 3.09900 0.00105 -0.00066 -0.00077 -0.00143 3.09756 D63 1.05772 -0.00128 -0.00078 -0.00024 -0.00102 1.05670 D64 -0.95367 -0.00049 -0.00048 -0.00026 -0.00074 -0.95442 D65 3.08097 -0.00080 -0.00066 -0.00022 -0.00087 3.08010 D66 1.06957 -0.00001 -0.00036 -0.00023 -0.00059 1.06898 D67 -1.09299 -0.00053 -0.00076 -0.00022 -0.00098 -1.09397 D68 -3.10439 0.00026 -0.00046 -0.00024 -0.00070 -3.10509 D69 -2.07671 0.00045 0.00061 -0.00051 0.00010 -2.07661 D70 -0.01508 0.00023 0.00032 -0.00049 -0.00018 -0.01526 D71 2.10293 -0.00247 -0.00013 -0.00052 -0.00065 2.10229 D72 1.08686 0.00080 0.00033 -0.00025 0.00008 1.08694 D73 -3.13470 0.00058 0.00003 -0.00023 -0.00020 -3.13491 D74 -1.01668 -0.00212 -0.00042 -0.00026 -0.00067 -1.01736 D75 0.02517 -0.00062 -0.00104 0.00045 -0.00059 0.02458 D76 -3.13417 -0.00090 -0.00081 0.00024 -0.00057 -3.13474 D77 -0.00275 0.00023 0.00066 0.00040 0.00105 -0.00169 D78 2.09506 -0.00236 0.00009 0.00046 0.00056 2.09561 D79 -2.10749 -0.00507 0.00101 0.00049 0.00151 -2.10598 D80 -2.09768 0.00281 0.00103 0.00027 0.00130 -2.09638 D81 0.00012 0.00023 0.00046 0.00034 0.00080 0.00092 D82 2.08076 -0.00249 0.00138 0.00037 0.00175 2.08251 D83 2.09667 0.00573 0.00130 0.00045 0.00174 2.09841 D84 -2.08871 0.00315 0.00073 0.00051 0.00124 -2.08747 D85 -0.00807 0.00043 0.00165 0.00054 0.00219 -0.00588 D86 2.69006 0.00137 0.00038 0.00025 0.00063 2.69069 D87 -1.56357 -0.00055 0.00006 0.00015 0.00021 -1.56336 D88 2.07953 -0.00035 -0.00123 -0.00005 -0.00128 2.07825 D89 -1.08476 -0.00078 -0.00114 0.00025 -0.00089 -1.08565 D90 0.01488 -0.00062 -0.00111 -0.00010 -0.00121 0.01367 D91 3.13377 -0.00105 -0.00102 0.00020 -0.00082 3.13295 D92 -2.09599 0.00318 -0.00143 -0.00023 -0.00166 -2.09765 D93 1.02290 0.00275 -0.00134 0.00007 -0.00127 1.02163 D94 -0.02509 0.00078 0.00136 -0.00021 0.00114 -0.02395 D95 3.13485 0.00112 0.00129 -0.00045 0.00083 3.13568 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004575 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-3.602636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777280 0.342268 1.267619 2 6 0 0.558106 0.496235 1.292850 3 6 0 1.276741 -0.079096 0.114543 4 6 0 0.692238 0.530460 -1.160746 5 6 0 -0.823937 0.356193 -1.189418 6 6 0 -1.301641 -0.374424 0.065568 7 1 0 2.383322 0.045376 0.172441 8 1 0 1.128060 0.991264 2.085234 9 1 0 -1.473770 0.691015 2.036468 10 1 0 0.955574 1.618388 -1.197362 11 1 0 1.155968 0.041268 -2.054869 12 1 0 -1.325475 1.356335 -1.240780 13 1 0 -1.131046 -0.221565 -2.098115 14 1 0 -2.407400 -0.512475 0.081494 15 6 0 -0.900853 -2.642371 1.240466 16 6 0 -0.595048 -1.820204 0.014984 17 6 0 0.928704 -1.639266 0.045709 18 6 0 1.367813 -2.374926 1.286749 19 1 0 -0.948112 -2.349408 -0.902773 20 1 0 1.430008 -2.073324 -0.853679 21 8 0 0.272548 -2.955457 1.935857 22 8 0 -1.933313 -3.087376 1.713851 23 8 0 2.455805 -2.570630 1.802523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344470 0.000000 3 C 2.392935 1.495275 0.000000 4 C 2.844619 2.457497 1.529563 0.000000 5 C 2.457520 2.844523 2.510506 1.526427 0.000000 6 C 1.494499 2.392264 2.595703 2.509625 1.528723 7 H 3.358120 2.188608 1.115064 2.207365 3.498254 8 H 2.172559 1.094429 2.247533 3.307365 3.864836 9 H 1.094464 2.172425 3.442699 3.865171 3.307677 10 H 3.272216 2.760138 2.169261 1.119943 2.181710 11 H 3.855772 3.430984 2.176102 1.119737 2.183622 12 H 2.760601 3.272145 3.266327 2.181660 1.120028 13 H 3.430922 3.855790 3.273162 2.183705 1.119754 14 H 2.189696 3.358438 3.709691 3.498376 2.208429 15 C 2.987319 3.461524 3.546829 4.286095 3.860264 16 C 2.505711 2.885931 2.558313 2.926614 2.497935 17 C 2.886161 2.500613 1.600000 2.493825 2.929018 18 C 3.461926 2.983157 2.579379 3.858484 4.288844 19 H 3.461922 3.897068 3.337547 3.324295 2.723575 20 H 3.899630 3.459831 2.222137 2.723653 3.330997 21 O 3.524723 3.522667 3.549513 4.681528 4.683658 22 O 3.646642 4.384824 4.681024 5.314656 4.638735 23 O 4.384511 3.642346 3.232214 4.637660 5.317397 6 7 8 9 10 6 C 0.000000 7 H 3.710339 0.000000 8 H 3.442035 2.475716 0.000000 9 H 2.247050 4.332275 2.619551 0.000000 10 H 3.265167 2.527686 3.346412 4.149625 0.000000 11 H 3.272445 2.543094 4.247791 4.906805 1.806318 12 H 2.168558 4.179831 4.149154 3.347386 2.296462 13 H 2.175775 4.192549 4.906621 4.247945 2.924169 14 H 1.114457 4.823950 4.333092 2.478301 4.181584 15 C 2.585459 4.376125 4.246578 3.474668 5.248180 16 C 1.610004 3.517936 3.893506 3.341373 3.962086 17 C 2.564110 2.229349 3.334531 3.894254 3.486869 18 C 3.552362 2.851456 3.467895 4.246960 4.720943 19 H 2.227831 4.241406 4.939511 4.261411 4.410692 20 H 3.345622 2.539807 4.256770 4.942312 3.737906 21 O 3.554966 4.070627 4.041142 4.044319 5.586022 22 O 3.236658 5.551885 5.113242 3.819883 6.242199 23 O 4.686015 3.083165 3.811814 5.112203 5.366365 11 12 13 14 15 11 H 0.000000 12 H 2.923987 0.000000 13 H 2.302473 1.806265 0.000000 14 H 4.191452 2.532079 2.542520 0.000000 15 C 4.721405 4.725096 4.130304 2.854707 0.000000 16 C 3.288682 3.492974 2.703355 2.235888 1.507077 17 C 2.699680 3.963585 3.293695 3.521438 2.404359 18 C 4.129077 5.250191 4.726369 4.378766 2.284845 19 H 3.386710 3.740212 2.447452 2.544135 2.163685 20 H 2.447336 4.416457 3.396561 4.246940 3.184678 21 O 5.068203 5.588940 5.071210 4.072952 1.399450 22 O 5.790969 5.370837 4.836073 3.085363 1.219876 23 O 4.836430 6.243463 5.796428 5.554161 3.404146 16 17 18 19 20 16 C 0.000000 17 C 1.534765 0.000000 18 C 2.403732 1.508042 0.000000 19 H 1.116687 2.219540 3.187188 0.000000 20 H 2.217994 1.117413 2.162467 2.394595 0.000000 21 O 2.394008 2.394903 1.399273 3.148829 3.146329 22 O 2.506557 3.615365 3.404033 2.891702 4.351143 23 O 3.614712 2.507164 1.219856 4.353644 2.890499 21 22 23 21 O 0.000000 22 O 2.220926 0.000000 23 O 2.220920 4.420323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985996 0.670141 1.461284 2 6 0 0.983032 -0.674323 1.458731 3 6 0 1.097979 -1.297789 0.104506 4 6 0 2.360730 -0.764602 -0.574269 5 6 0 2.364560 0.761817 -0.571094 6 6 0 1.105463 1.297896 0.110292 7 1 0 1.072426 -2.412235 0.131450 8 1 0 0.903427 -1.313493 2.343547 9 1 0 0.908766 1.306047 2.348702 10 1 0 3.258309 -1.153076 -0.028639 11 1 0 2.411523 -1.150518 -1.624174 12 1 0 3.264334 1.143374 -0.024026 13 1 0 2.417327 1.151943 -1.619363 14 1 0 1.078756 2.411707 0.137232 15 6 0 -1.457839 1.143711 -0.190224 16 6 0 -0.124375 0.767000 -0.782882 17 6 0 -0.124485 -0.767764 -0.781301 18 6 0 -1.459912 -1.141132 -0.188492 19 1 0 -0.022401 1.197229 -1.808306 20 1 0 -0.028423 -1.197359 -1.808351 21 8 0 -2.204908 0.002094 0.121316 22 8 0 -1.998689 2.212029 0.042751 23 8 0 -2.002771 -2.208292 0.045011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008783 0.8748533 0.6563961 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1639203736 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155252306461 A.U. after 10 cycles Convg = 0.5764D-08 -V/T = 0.9967 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 0.000014053 -0.000041178 -0.000012982 2 6 0.000005990 -0.000023552 0.000028254 3 6 -0.007076976 -0.031861766 -0.001430636 4 6 -0.000040252 0.000017304 -0.000002327 5 6 0.000036216 0.000012961 0.000016352 6 6 0.016026107 -0.032806429 -0.001113849 7 1 0.000001005 -0.000035721 -0.000005095 8 1 -0.000011948 0.000027912 -0.000011930 9 1 -0.000003714 0.000037175 -0.000015607 10 1 0.000010075 0.000007367 0.000012360 11 1 0.000017009 0.000008889 -0.000007927 12 1 -0.000011861 0.000001720 -0.000011225 13 1 -0.000012669 -0.000013793 0.000007643 14 1 0.000006590 -0.000040537 -0.000000795 15 6 -0.000000754 -0.000032281 -0.000001180 16 6 -0.016058187 0.032897077 0.001115559 17 6 0.007097032 0.031838994 0.001400482 18 6 -0.000003350 -0.000030513 -0.000006414 19 1 0.000001008 -0.000032134 0.000006856 20 1 -0.000000262 0.000034131 0.000034161 21 8 -0.000000162 0.000009259 -0.000009013 22 8 0.000001473 0.000012021 0.000002461 23 8 0.000003576 0.000013094 0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.032897077 RMS 0.008348426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023667735 RMS 0.003000062 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -6.61D-07 DEPred=-3.60D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.40D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00195 0.00533 0.00969 0.01761 0.01879 Eigenvalues --- 0.02082 0.02122 0.02575 0.02903 0.03232 Eigenvalues --- 0.03520 0.03659 0.03888 0.04576 0.04988 Eigenvalues --- 0.05235 0.05400 0.05951 0.06168 0.06549 Eigenvalues --- 0.06978 0.07061 0.07259 0.07851 0.08300 Eigenvalues --- 0.08532 0.09020 0.09601 0.10006 0.11516 Eigenvalues --- 0.12185 0.14594 0.15981 0.16082 0.17967 Eigenvalues --- 0.22828 0.24921 0.25407 0.25697 0.26349 Eigenvalues --- 0.27279 0.29893 0.30946 0.31087 0.31123 Eigenvalues --- 0.31462 0.32504 0.33462 0.33714 0.33850 Eigenvalues --- 0.34119 0.36508 0.40190 0.41820 0.42997 Eigenvalues --- 0.46765 0.51246 0.54054 0.67149 0.96956 Eigenvalues --- 1.087451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.09859646D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61135 -0.71064 -0.14199 0.31996 -0.07867 Iteration 1 RMS(Cart)= 0.00049133 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54068 -0.00242 -0.00006 0.00008 0.00002 2.54070 R2 2.82419 -0.00072 -0.00004 -0.00001 -0.00006 2.82414 R3 2.06824 0.00000 0.00002 0.00000 0.00002 2.06826 R4 2.82566 -0.00130 0.00005 0.00002 0.00006 2.82573 R5 2.06817 0.00000 -0.00002 0.00000 -0.00001 2.06816 R6 2.89045 -0.00033 0.00007 0.00002 0.00010 2.89055 R7 2.10717 0.00000 -0.00004 0.00001 -0.00003 2.10714 R8 3.02356 -0.02282 0.00000 0.00000 0.00000 3.02356 R9 4.19923 -0.00886 -0.00017 -0.00009 -0.00025 4.19898 R10 2.88453 -0.00105 -0.00014 0.00008 -0.00005 2.88447 R11 2.11639 0.00001 0.00001 0.00003 0.00004 2.11642 R12 2.11600 0.00001 -0.00001 0.00003 0.00001 2.11601 R13 2.88887 0.00202 0.00015 -0.00012 0.00002 2.88889 R14 2.11655 0.00001 0.00003 -0.00001 0.00002 2.11656 R15 2.11603 0.00000 0.00005 -0.00002 0.00003 2.11606 R16 5.14681 -0.00479 0.00055 -0.00012 0.00044 5.14725 R17 2.10602 0.00000 0.00000 -0.00002 -0.00001 2.10601 R18 3.04247 -0.02367 0.00000 0.00000 0.00000 3.04247 R19 4.20999 -0.00852 0.00036 0.00011 0.00047 4.21046 R20 2.84796 -0.00028 0.00003 0.00002 0.00005 2.84801 R21 2.64458 0.00068 -0.00001 0.00000 0.00000 2.64457 R22 2.30523 0.00000 0.00000 0.00000 -0.00001 2.30522 R23 2.90028 0.00258 0.00010 -0.00007 0.00003 2.90032 R24 2.11023 0.00762 -0.00005 0.00004 -0.00001 2.11022 R25 2.84979 -0.00016 -0.00001 0.00001 0.00001 2.84979 R26 2.11160 0.00591 -0.00007 -0.00002 -0.00010 2.11150 R27 2.64424 0.00076 -0.00006 0.00002 -0.00004 2.64420 R28 2.30519 0.00000 0.00001 0.00000 0.00001 2.30520 A1 2.00259 -0.00024 0.00011 -0.00001 0.00010 2.00269 A2 2.19248 0.00012 -0.00011 0.00002 -0.00009 2.19239 A3 2.08812 0.00012 0.00000 -0.00001 -0.00001 2.08811 A4 2.00260 -0.00083 -0.00001 -0.00004 -0.00004 2.00255 A5 2.19278 0.00040 -0.00007 0.00002 -0.00006 2.19272 A6 2.08781 0.00042 0.00008 0.00002 0.00010 2.08791 A7 1.89655 0.00096 -0.00020 -0.00013 -0.00033 1.89622 A8 1.97478 -0.00056 0.00004 0.00007 0.00011 1.97488 A9 1.88026 -0.00094 0.00001 0.00009 0.00010 1.88036 A10 2.37720 0.00089 0.00002 0.00010 0.00012 2.37732 A11 1.95847 -0.00058 0.00009 0.00002 0.00012 1.95859 A12 1.84378 0.00038 0.00012 0.00005 0.00017 1.84395 A13 1.59152 -0.00050 0.00006 0.00005 0.00011 1.59163 A14 1.90387 0.00078 -0.00005 -0.00010 -0.00015 1.90372 A15 1.62518 -0.00047 0.00004 -0.00011 -0.00007 1.62511 A16 1.92808 -0.00030 0.00002 -0.00005 -0.00002 1.92806 A17 1.90131 0.00026 -0.00022 0.00000 -0.00022 1.90109 A18 1.91071 -0.00008 0.00000 0.00004 0.00004 1.91075 A19 1.92180 0.00032 0.00008 0.00000 0.00008 1.92188 A20 1.92462 -0.00012 0.00012 0.00003 0.00016 1.92477 A21 1.87644 -0.00006 -0.00001 -0.00002 -0.00003 1.87641 A22 1.92787 -0.00175 0.00007 0.00002 0.00009 1.92795 A23 1.92165 0.00070 0.00008 0.00005 0.00012 1.92177 A24 1.92471 -0.00032 0.00008 -0.00002 0.00006 1.92477 A25 1.72817 0.00018 0.00047 0.00010 0.00057 1.72874 A26 1.90127 0.00163 0.00005 0.00004 0.00008 1.90135 A27 1.91124 0.00029 -0.00016 -0.00009 -0.00025 1.91099 A28 1.87624 -0.00048 -0.00012 0.00001 -0.00011 1.87612 A29 2.62901 -0.00089 -0.00051 -0.00012 -0.00063 2.62838 A30 1.11558 0.00042 -0.00035 -0.00025 -0.00060 1.11498 A31 1.89807 0.00029 0.00007 -0.00005 0.00002 1.89809 A32 1.97799 -0.00047 0.00010 0.00002 0.00012 1.97811 A33 1.87751 -0.00081 -0.00009 0.00014 0.00005 1.87756 A34 2.37323 0.00147 -0.00019 0.00013 -0.00007 2.37317 A35 1.96165 -0.00054 0.00011 0.00002 0.00013 1.96178 A36 1.84029 0.00109 -0.00014 -0.00004 -0.00018 1.84011 A37 1.90145 0.00053 -0.00007 -0.00009 -0.00016 1.90129 A38 1.62467 -0.00132 -0.00013 -0.00006 -0.00019 1.62448 A39 1.93475 -0.00049 0.00003 -0.00001 0.00001 1.93476 A40 2.32719 0.00025 -0.00003 0.00001 -0.00001 2.32717 A41 2.02107 0.00024 0.00000 0.00000 0.00000 2.02107 A42 1.95551 -0.00265 -0.00006 0.00004 -0.00001 1.95549 A43 1.90629 0.00086 0.00000 -0.00002 -0.00002 1.90626 A44 1.82295 0.00019 -0.00005 0.00001 -0.00003 1.82292 A45 1.92368 -0.00183 -0.00013 -0.00008 -0.00020 1.92348 A46 1.96733 -0.00154 -0.00006 -0.00003 -0.00009 1.96725 A47 1.90899 0.00150 0.00004 0.00004 0.00007 1.90906 A48 1.95728 -0.00274 -0.00022 0.00007 -0.00015 1.95713 A49 1.82147 -0.00020 -0.00001 0.00002 0.00000 1.82147 A50 1.96438 -0.00269 0.00005 -0.00001 0.00004 1.96442 A51 1.92011 -0.00100 0.00023 -0.00007 0.00016 1.92027 A52 1.93503 -0.00031 0.00004 -0.00002 0.00002 1.93505 A53 2.32666 0.00016 -0.00009 0.00002 -0.00007 2.32659 A54 2.02131 0.00014 0.00005 0.00000 0.00005 2.02136 A55 1.16070 -0.00535 -0.00030 -0.00004 -0.00033 1.16037 A56 1.91026 0.00083 0.00000 0.00000 0.00000 1.91026 D1 -0.00135 0.00026 0.00018 0.00008 0.00026 -0.00109 D2 -3.14067 0.00061 -0.00049 -0.00003 -0.00052 -3.14120 D3 3.13886 -0.00017 0.00074 0.00014 0.00088 3.13974 D4 -0.00047 0.00018 0.00007 0.00003 0.00010 -0.00037 D5 -0.97272 -0.00144 0.00009 -0.00013 -0.00003 -0.97275 D6 3.11531 -0.00061 -0.00017 -0.00013 -0.00030 3.11501 D7 1.01226 -0.00043 -0.00008 -0.00013 -0.00021 1.01206 D8 0.98517 0.00083 0.00014 -0.00018 -0.00004 0.98513 D9 2.17018 -0.00104 -0.00043 -0.00018 -0.00062 2.16956 D10 -0.02498 -0.00022 -0.00070 -0.00018 -0.00088 -0.02587 D11 -2.12803 -0.00003 -0.00061 -0.00018 -0.00079 -2.12882 D12 -2.15512 0.00123 -0.00039 -0.00024 -0.00063 -2.15575 D13 0.97410 0.00105 0.00000 0.00008 0.00008 0.97418 D14 -3.12158 0.00062 0.00000 0.00006 0.00006 -3.12152 D15 -1.01561 0.00061 -0.00004 0.00004 0.00000 -1.01561 D16 -0.99070 -0.00007 0.00015 0.00008 0.00023 -0.99048 D17 -2.16961 0.00072 0.00063 0.00019 0.00081 -2.16880 D18 0.01790 0.00030 0.00063 0.00016 0.00079 0.01869 D19 2.12387 0.00028 0.00059 0.00014 0.00073 2.12460 D20 2.14877 -0.00039 0.00078 0.00018 0.00096 2.14973 D21 -0.93008 -0.00071 -0.00060 -0.00026 -0.00086 -0.93093 D22 1.18302 -0.00034 -0.00063 -0.00029 -0.00092 1.18210 D23 -3.05277 -0.00031 -0.00077 -0.00030 -0.00107 -3.05383 D24 -3.12710 -0.00029 -0.00056 -0.00027 -0.00083 -3.12793 D25 -1.01400 0.00008 -0.00060 -0.00030 -0.00090 -1.01490 D26 1.03340 0.00011 -0.00073 -0.00031 -0.00104 1.03236 D27 1.08343 -0.00115 -0.00062 -0.00019 -0.00082 1.08261 D28 -3.08667 -0.00078 -0.00066 -0.00022 -0.00088 -3.08754 D29 -1.03926 -0.00075 -0.00079 -0.00023 -0.00102 -1.04029 D30 1.51805 0.00045 -0.00063 -0.00018 -0.00081 1.51725 D31 -2.65204 0.00082 -0.00066 -0.00021 -0.00087 -2.65291 D32 -0.60464 0.00086 -0.00080 -0.00021 -0.00102 -0.60565 D33 0.95765 0.00046 -0.00030 -0.00004 -0.00034 0.95731 D34 -1.05434 0.00137 -0.00018 -0.00012 -0.00029 -1.05463 D35 -1.06699 -0.00039 -0.00013 0.00004 -0.00009 -1.06708 D36 -3.07898 0.00051 -0.00001 -0.00004 -0.00004 -3.07902 D37 3.10758 -0.00034 -0.00028 0.00004 -0.00024 3.10734 D38 1.09560 0.00057 -0.00016 -0.00004 -0.00020 1.09540 D39 0.00056 -0.00058 0.00087 0.00023 0.00110 0.00166 D40 2.10113 0.00078 0.00102 0.00032 0.00134 2.10247 D41 -2.11447 0.00042 0.00097 0.00035 0.00132 -2.11316 D42 -0.97266 0.00092 0.00075 0.00012 0.00087 -0.97179 D43 -2.10031 -0.00092 0.00108 0.00026 0.00135 -2.09896 D44 0.00026 0.00044 0.00124 0.00035 0.00159 0.00185 D45 2.06784 0.00008 0.00118 0.00038 0.00156 2.06941 D46 -3.07352 0.00058 0.00096 0.00016 0.00111 -3.07241 D47 2.11501 -0.00097 0.00097 0.00027 0.00124 2.11625 D48 -2.06761 0.00039 0.00112 0.00036 0.00148 -2.06613 D49 -0.00003 0.00003 0.00106 0.00039 0.00146 0.00143 D50 1.14179 0.00053 0.00085 0.00016 0.00101 1.14280 D51 0.92954 0.00120 -0.00069 -0.00006 -0.00075 0.92879 D52 3.13416 0.00041 -0.00043 -0.00006 -0.00049 3.13367 D53 -1.07973 0.00144 -0.00055 -0.00018 -0.00073 -1.08046 D54 -1.18320 0.00038 -0.00086 -0.00015 -0.00102 -1.18421 D55 1.02142 -0.00041 -0.00060 -0.00015 -0.00076 1.02067 D56 3.09072 0.00062 -0.00072 -0.00027 -0.00099 3.08973 D57 3.05255 -0.00015 -0.00065 -0.00013 -0.00078 3.05177 D58 -1.02601 -0.00093 -0.00039 -0.00014 -0.00053 -1.02653 D59 1.04329 0.00009 -0.00051 -0.00026 -0.00076 1.04252 D60 1.20840 0.00148 -0.00038 0.00000 -0.00039 1.20801 D61 -1.80309 0.00151 -0.00103 -0.00042 -0.00145 -1.80455 D62 3.09756 0.00104 -0.00051 -0.00007 -0.00059 3.09697 D63 1.05670 -0.00127 -0.00030 0.00010 -0.00020 1.05650 D64 -0.95442 -0.00050 -0.00021 0.00007 -0.00014 -0.95455 D65 3.08010 -0.00077 -0.00034 0.00009 -0.00024 3.07985 D66 1.06898 0.00000 -0.00024 0.00006 -0.00018 1.06880 D67 -1.09397 -0.00052 -0.00033 0.00004 -0.00028 -1.09425 D68 -3.10509 0.00025 -0.00023 0.00002 -0.00022 -3.10531 D69 -2.07661 0.00043 0.00005 -0.00016 -0.00011 -2.07672 D70 -0.01526 0.00022 -0.00001 -0.00015 -0.00017 -0.01543 D71 2.10229 -0.00246 -0.00017 -0.00022 -0.00039 2.10190 D72 1.08694 0.00078 -0.00008 -0.00026 -0.00034 1.08660 D73 -3.13491 0.00058 -0.00014 -0.00026 -0.00039 -3.13530 D74 -1.01736 -0.00210 -0.00030 -0.00032 -0.00062 -1.01798 D75 0.02458 -0.00061 -0.00022 0.00021 -0.00001 0.02457 D76 -3.13474 -0.00090 -0.00012 0.00029 0.00017 -3.13457 D77 -0.00169 0.00024 0.00037 -0.00001 0.00036 -0.00133 D78 2.09561 -0.00233 0.00012 0.00009 0.00022 2.09583 D79 -2.10598 -0.00508 0.00042 0.00001 0.00044 -2.10555 D80 -2.09638 0.00280 0.00047 -0.00006 0.00040 -2.09598 D81 0.00092 0.00023 0.00022 0.00004 0.00026 0.00118 D82 2.08251 -0.00251 0.00051 -0.00004 0.00048 2.08299 D83 2.09841 0.00572 0.00068 0.00004 0.00071 2.09912 D84 -2.08747 0.00315 0.00043 0.00014 0.00057 -2.08690 D85 -0.00588 0.00040 0.00073 0.00006 0.00079 -0.00510 D86 2.69069 0.00135 0.00021 0.00003 0.00024 2.69093 D87 -1.56336 -0.00056 0.00004 -0.00002 0.00002 -1.56335 D88 2.07825 -0.00034 -0.00045 0.00017 -0.00028 2.07797 D89 -1.08565 -0.00078 -0.00008 0.00011 0.00003 -1.08562 D90 0.01367 -0.00062 -0.00037 0.00008 -0.00029 0.01338 D91 3.13295 -0.00106 0.00000 0.00002 0.00002 3.13297 D92 -2.09765 0.00319 -0.00054 0.00012 -0.00042 -2.09807 D93 1.02163 0.00276 -0.00017 0.00006 -0.00011 1.02152 D94 -0.02395 0.00077 0.00037 -0.00018 0.00019 -0.02375 D95 3.13568 0.00112 0.00008 -0.00013 -0.00005 3.13563 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002670 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-1.192929D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777267 0.342329 1.267523 2 6 0 0.558153 0.496050 1.292946 3 6 0 1.276798 -0.079321 0.114622 4 6 0 0.692281 0.530867 -1.160419 5 6 0 -0.823777 0.355905 -1.189521 6 6 0 -1.301697 -0.374417 0.065571 7 1 0 2.383401 0.044809 0.172561 8 1 0 1.127973 0.991508 2.085149 9 1 0 -1.473798 0.691846 2.036000 10 1 0 0.955191 1.618952 -1.195972 11 1 0 1.156575 0.042681 -2.054809 12 1 0 -1.325872 1.355736 -1.241709 13 1 0 -1.130374 -0.222559 -2.097964 14 1 0 -2.407442 -0.512535 0.081464 15 6 0 -0.900864 -2.642245 1.240712 16 6 0 -0.595246 -1.820268 0.015023 17 6 0 0.928540 -1.639428 0.045471 18 6 0 1.367847 -2.375252 1.286347 19 1 0 -0.948374 -2.349867 -0.902473 20 1 0 1.429636 -2.073189 -0.854110 21 8 0 0.272663 -2.955474 1.935822 22 8 0 -1.933301 -3.086825 1.714537 23 8 0 2.455966 -2.571021 1.801838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344478 0.000000 3 C 2.392938 1.495310 0.000000 4 C 2.844296 2.457275 1.529614 0.000000 5 C 2.457521 2.844646 2.510504 1.526398 0.000000 6 C 1.494470 2.392322 2.595791 2.509689 1.528736 7 H 3.358166 2.188701 1.115049 2.207482 3.498291 8 H 2.172529 1.094421 2.247621 3.306921 3.864813 9 H 1.094475 2.172392 3.442698 3.864570 3.307471 10 H 3.271084 2.759214 2.169153 1.119963 2.181756 11 H 3.855829 3.430906 2.176183 1.119744 2.183719 12 H 2.761197 3.273085 3.266943 2.181733 1.120038 13 H 3.430784 3.855618 3.272695 2.183738 1.119772 14 H 2.189748 3.358524 3.709771 3.498463 2.208525 15 C 2.987252 3.461265 3.546670 4.286278 3.860165 16 C 2.505736 2.885957 2.558392 2.926982 2.497775 17 C 2.886269 2.500730 1.600000 2.494026 2.928681 18 C 3.462241 2.983291 2.579250 3.858572 4.288631 19 H 3.462091 3.897273 3.337852 3.325194 2.723806 20 H 3.899547 3.459815 2.222006 2.723715 3.330295 21 O 3.524837 3.522473 3.549269 4.681598 4.683501 22 O 3.646277 4.384299 4.680764 5.314767 4.638640 23 O 4.384849 3.642471 3.231981 4.637592 5.317127 6 7 8 9 10 6 C 0.000000 7 H 3.710411 0.000000 8 H 3.442055 2.475951 0.000000 9 H 2.247026 4.332326 2.619432 0.000000 10 H 3.264745 2.527963 3.345041 4.147910 0.000000 11 H 3.273085 2.542889 4.247392 4.906627 1.806319 12 H 2.168639 4.180598 4.149940 3.347538 2.296655 13 H 2.175614 4.192062 4.906375 4.247791 2.924779 14 H 1.114450 4.824014 4.333134 2.478394 4.181194 15 C 2.585472 4.375798 4.246576 3.475184 5.247873 16 C 1.610004 3.517908 3.893712 3.341694 3.962147 17 C 2.564101 2.229221 3.334949 3.894647 3.486966 18 C 3.552478 2.851064 3.468529 4.247825 4.720791 19 H 2.228081 4.241568 4.939827 4.261773 4.411489 20 H 3.345418 2.539614 4.257066 4.942477 3.738165 21 O 3.555039 4.070136 4.041351 4.045134 5.585639 22 O 3.236536 5.551463 5.112881 3.820058 6.241698 23 O 4.686121 3.082593 3.812538 5.113139 5.366104 11 12 13 14 15 11 H 0.000000 12 H 2.923660 0.000000 13 H 2.302683 1.806212 0.000000 14 H 4.192152 2.531999 2.542616 0.000000 15 C 4.722536 4.725135 4.129687 2.854697 0.000000 16 C 3.289933 3.492877 2.702545 2.235762 1.507104 17 C 2.700494 3.963611 3.292561 3.521357 2.404363 18 C 4.129693 5.250472 4.725331 4.378842 2.284823 19 H 3.388654 3.740197 2.446991 2.544169 2.163558 20 H 2.448091 4.415946 3.394946 4.246658 3.184860 21 O 5.069060 5.589146 5.070381 4.073028 1.399448 22 O 5.792160 5.370727 4.835688 3.085240 1.219872 23 O 4.836692 6.243789 5.795306 5.554259 3.404151 16 17 18 19 20 16 C 0.000000 17 C 1.534782 0.000000 18 C 2.403749 1.508046 0.000000 19 H 1.116679 2.219489 3.186920 0.000000 20 H 2.217997 1.117359 2.162548 2.394540 0.000000 21 O 2.394040 2.394907 1.399251 3.148589 3.146543 22 O 2.506573 3.615367 3.404007 2.891700 4.351408 23 O 3.614726 2.507135 1.219861 4.353360 2.890545 21 22 23 21 O 0.000000 22 O 2.220923 0.000000 23 O 2.220939 4.420334 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986194 0.670558 1.461010 2 6 0 0.982892 -0.673915 1.458885 3 6 0 1.097743 -1.297796 0.104804 4 6 0 2.360860 -0.764899 -0.573633 5 6 0 2.364372 0.761494 -0.571664 6 6 0 1.105519 1.297978 0.109883 7 1 0 1.071864 -2.412215 0.131929 8 1 0 0.903780 -1.312732 2.343991 9 1 0 0.909862 1.306689 2.348358 10 1 0 3.258035 -1.152842 -0.026920 11 1 0 2.412533 -1.151805 -1.623138 12 1 0 3.264426 1.143804 -0.025564 13 1 0 2.416331 1.150873 -1.620270 14 1 0 1.078795 2.411792 0.136425 15 6 0 -1.457839 1.143687 -0.190210 16 6 0 -0.124434 0.766985 -0.783076 17 6 0 -0.124502 -0.767796 -0.781320 18 6 0 -1.459972 -1.141135 -0.188582 19 1 0 -0.022964 1.197009 -1.808627 20 1 0 -0.028123 -1.197525 -1.808225 21 8 0 -2.204889 0.002073 0.121383 22 8 0 -1.998553 2.212003 0.043065 23 8 0 -2.002750 -2.208328 0.044983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008653 0.8748765 0.6564061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1643201462 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155252495865 A.U. after 9 cycles Convg = 0.7938D-08 -V/T = 0.9967 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 0.000010583 -0.000006257 -0.000001682 2 6 -0.000001857 -0.000011646 -0.000006039 3 6 -0.007124789 -0.031856851 -0.001423099 4 6 0.000003319 -0.000000735 0.000016729 5 6 -0.000005828 0.000014140 -0.000007358 6 6 0.016055175 -0.032843063 -0.001133391 7 1 0.000003783 -0.000019425 -0.000005421 8 1 -0.000001995 0.000008415 -0.000004294 9 1 -0.000001176 0.000012300 -0.000007770 10 1 -0.000001881 0.000002174 0.000001575 11 1 -0.000000468 0.000005332 0.000000479 12 1 0.000004071 -0.000001061 -0.000000942 13 1 0.000000111 -0.000005193 -0.000001312 14 1 0.000002977 -0.000020986 -0.000001028 15 6 -0.000004320 -0.000001469 0.000002218 16 6 -0.016019889 0.032865132 0.001154579 17 6 0.007077570 0.031866853 0.001420581 18 6 0.000013006 -0.000007425 -0.000005333 19 1 -0.000012247 -0.000007603 -0.000005240 20 1 0.000010951 0.000010891 0.000013831 21 8 -0.000001284 -0.000007394 -0.000009250 22 8 -0.000002215 0.000000962 0.000000226 23 8 -0.000003597 0.000002910 0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.032865132 RMS 0.008350183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023670279 RMS 0.003000878 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 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.89D-07 DEPred=-1.19D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 7.18D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00187 0.00525 0.00994 0.01353 0.01747 Eigenvalues --- 0.02084 0.02135 0.02609 0.02894 0.03229 Eigenvalues --- 0.03508 0.03635 0.03897 0.04562 0.04971 Eigenvalues --- 0.05158 0.05426 0.05915 0.06193 0.06491 Eigenvalues --- 0.06766 0.07030 0.07238 0.07850 0.08323 Eigenvalues --- 0.08539 0.09139 0.09325 0.09944 0.11380 Eigenvalues --- 0.12146 0.14583 0.15970 0.16068 0.17957 Eigenvalues --- 0.22912 0.24920 0.25427 0.25762 0.26478 Eigenvalues --- 0.27521 0.29926 0.30959 0.31092 0.31206 Eigenvalues --- 0.31478 0.32657 0.33479 0.33714 0.33923 Eigenvalues --- 0.34175 0.36607 0.40330 0.41993 0.43020 Eigenvalues --- 0.46788 0.51577 0.54085 0.67958 0.96994 Eigenvalues --- 1.089201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.09840297D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54849 -0.60522 -0.13449 0.28889 -0.09768 Iteration 1 RMS(Cart)= 0.00018115 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54070 -0.00243 0.00002 -0.00003 0.00000 2.54070 R2 2.82414 -0.00072 -0.00001 -0.00002 -0.00003 2.82411 R3 2.06826 0.00000 0.00001 -0.00001 0.00000 2.06826 R4 2.82573 -0.00132 0.00002 -0.00004 -0.00002 2.82570 R5 2.06816 0.00000 0.00000 0.00000 0.00000 2.06815 R6 2.89055 -0.00035 0.00003 -0.00004 -0.00001 2.89054 R7 2.10714 0.00000 0.00000 0.00000 -0.00001 2.10713 R8 3.02356 -0.02283 0.00000 0.00000 0.00000 3.02356 R9 4.19898 -0.00885 -0.00001 -0.00022 -0.00022 4.19876 R10 2.88447 -0.00106 -0.00002 0.00001 -0.00001 2.88447 R11 2.11642 0.00000 0.00001 0.00000 0.00001 2.11643 R12 2.11601 0.00000 0.00001 -0.00002 -0.00001 2.11600 R13 2.88889 0.00203 0.00000 0.00007 0.00007 2.88896 R14 2.11656 0.00000 0.00000 -0.00001 -0.00001 2.11655 R15 2.11606 0.00000 0.00001 0.00001 0.00002 2.11608 R16 5.14725 -0.00480 0.00005 -0.00018 -0.00012 5.14713 R17 2.10601 0.00000 0.00000 0.00000 0.00000 2.10600 R18 3.04247 -0.02367 0.00000 0.00000 0.00000 3.04247 R19 4.21046 -0.00852 0.00004 -0.00008 -0.00003 4.21043 R20 2.84801 -0.00028 0.00004 -0.00005 0.00000 2.84801 R21 2.64457 0.00069 0.00000 0.00000 -0.00001 2.64457 R22 2.30522 0.00000 -0.00001 0.00001 0.00000 2.30522 R23 2.90032 0.00257 -0.00003 -0.00004 -0.00007 2.90025 R24 2.11022 0.00764 -0.00001 0.00004 0.00002 2.11024 R25 2.84979 -0.00016 0.00004 -0.00004 0.00000 2.84979 R26 2.11150 0.00593 -0.00001 0.00001 -0.00001 2.11149 R27 2.64420 0.00077 -0.00001 0.00000 0.00000 2.64420 R28 2.30520 0.00000 0.00000 0.00000 0.00000 2.30520 A1 2.00269 -0.00025 0.00002 0.00001 0.00004 2.00273 A2 2.19239 0.00013 -0.00002 0.00000 -0.00002 2.19237 A3 2.08811 0.00013 -0.00001 -0.00001 -0.00002 2.08809 A4 2.00255 -0.00082 -0.00002 0.00000 -0.00002 2.00253 A5 2.19272 0.00041 -0.00002 0.00001 -0.00001 2.19271 A6 2.08791 0.00041 0.00004 -0.00001 0.00003 2.08794 A7 1.89622 0.00097 -0.00014 0.00000 -0.00014 1.89608 A8 1.97488 -0.00057 0.00007 0.00003 0.00010 1.97498 A9 1.88036 -0.00094 0.00005 -0.00001 0.00004 1.88040 A10 2.37732 0.00089 0.00005 0.00005 0.00009 2.37741 A11 1.95859 -0.00058 0.00004 0.00001 0.00005 1.95864 A12 1.84395 0.00038 0.00008 0.00001 0.00008 1.84403 A13 1.59163 -0.00050 0.00010 0.00000 0.00010 1.59173 A14 1.90372 0.00078 -0.00010 -0.00003 -0.00013 1.90359 A15 1.62511 -0.00047 -0.00010 -0.00009 -0.00018 1.62492 A16 1.92806 -0.00030 0.00000 0.00003 0.00004 1.92810 A17 1.90109 0.00027 -0.00007 0.00000 -0.00007 1.90102 A18 1.91075 -0.00008 0.00002 0.00001 0.00004 1.91078 A19 1.92188 0.00031 0.00002 -0.00004 -0.00001 1.92187 A20 1.92477 -0.00013 0.00005 -0.00003 0.00002 1.92480 A21 1.87641 -0.00006 -0.00003 0.00001 -0.00002 1.87639 A22 1.92795 -0.00176 0.00001 -0.00005 -0.00003 1.92792 A23 1.92177 0.00070 0.00001 -0.00001 0.00000 1.92177 A24 1.92477 -0.00033 0.00002 -0.00001 0.00002 1.92479 A25 1.72874 0.00017 0.00014 0.00003 0.00018 1.72892 A26 1.90135 0.00164 0.00004 0.00000 0.00004 1.90139 A27 1.91099 0.00030 -0.00006 0.00004 -0.00003 1.91096 A28 1.87612 -0.00048 -0.00003 0.00003 0.00000 1.87612 A29 2.62838 -0.00088 -0.00014 -0.00002 -0.00016 2.62821 A30 1.11498 0.00042 -0.00014 -0.00004 -0.00018 1.11480 A31 1.89809 0.00030 -0.00005 0.00002 -0.00003 1.89805 A32 1.97811 -0.00047 0.00007 0.00001 0.00008 1.97819 A33 1.87756 -0.00081 0.00005 0.00001 0.00007 1.87763 A34 2.37317 0.00147 0.00004 0.00004 0.00008 2.37325 A35 1.96178 -0.00055 0.00007 0.00002 0.00009 1.96187 A36 1.84011 0.00110 -0.00003 -0.00004 -0.00007 1.84004 A37 1.90129 0.00054 -0.00012 -0.00003 -0.00015 1.90114 A38 1.62448 -0.00132 -0.00013 -0.00003 -0.00016 1.62431 A39 1.93476 -0.00049 0.00001 -0.00003 -0.00002 1.93474 A40 2.32717 0.00025 0.00000 0.00000 0.00000 2.32718 A41 2.02107 0.00023 -0.00001 0.00003 0.00002 2.02109 A42 1.95549 -0.00264 0.00004 0.00001 0.00005 1.95555 A43 1.90626 0.00086 0.00001 0.00000 0.00000 1.90626 A44 1.82292 0.00019 -0.00001 0.00002 0.00002 1.82294 A45 1.92348 -0.00182 -0.00009 -0.00002 -0.00010 1.92338 A46 1.96725 -0.00154 0.00001 0.00005 0.00007 1.96731 A47 1.90906 0.00150 0.00002 0.00002 0.00003 1.90909 A48 1.95713 -0.00274 0.00003 0.00004 0.00007 1.95720 A49 1.82147 -0.00019 0.00000 0.00001 0.00001 1.82148 A50 1.96442 -0.00269 0.00002 0.00009 0.00012 1.96454 A51 1.92027 -0.00101 -0.00006 -0.00001 -0.00007 1.92021 A52 1.93505 -0.00031 0.00001 -0.00003 -0.00002 1.93503 A53 2.32659 0.00017 -0.00001 0.00001 0.00000 2.32660 A54 2.02136 0.00014 0.00000 0.00002 0.00001 2.02137 A55 1.16037 -0.00534 -0.00005 0.00006 0.00002 1.16039 A56 1.91026 0.00083 -0.00002 0.00002 0.00001 1.91026 D1 -0.00109 0.00026 0.00009 0.00002 0.00011 -0.00098 D2 -3.14120 0.00061 -0.00023 -0.00002 -0.00026 -3.14146 D3 3.13974 -0.00018 0.00036 0.00009 0.00046 3.14019 D4 -0.00037 0.00018 0.00004 0.00005 0.00009 -0.00028 D5 -0.97275 -0.00144 -0.00008 0.00000 -0.00008 -0.97283 D6 3.11501 -0.00061 -0.00018 -0.00005 -0.00023 3.11478 D7 1.01206 -0.00043 -0.00011 -0.00003 -0.00014 1.01192 D8 0.98513 0.00084 -0.00009 -0.00005 -0.00014 0.98498 D9 2.16956 -0.00104 -0.00033 -0.00007 -0.00040 2.16915 D10 -0.02587 -0.00020 -0.00044 -0.00012 -0.00056 -0.02642 D11 -2.12882 -0.00002 -0.00037 -0.00010 -0.00047 -2.12929 D12 -2.15575 0.00124 -0.00035 -0.00012 -0.00047 -2.15622 D13 0.97418 0.00105 0.00004 0.00000 0.00004 0.97423 D14 -3.12152 0.00062 0.00004 0.00003 0.00007 -3.12144 D15 -1.01561 0.00060 0.00000 0.00000 -0.00001 -1.01561 D16 -0.99048 -0.00007 0.00002 -0.00004 -0.00002 -0.99049 D17 -2.16880 0.00071 0.00035 0.00004 0.00039 -2.16841 D18 0.01869 0.00029 0.00035 0.00007 0.00041 0.01910 D19 2.12460 0.00027 0.00030 0.00004 0.00034 2.12494 D20 2.14973 -0.00040 0.00033 0.00000 0.00033 2.15006 D21 -0.93093 -0.00071 -0.00026 -0.00005 -0.00031 -0.93125 D22 1.18210 -0.00034 -0.00028 -0.00008 -0.00035 1.18174 D23 -3.05383 -0.00030 -0.00034 -0.00005 -0.00039 -3.05423 D24 -3.12793 -0.00029 -0.00028 -0.00009 -0.00037 -3.12830 D25 -1.01490 0.00008 -0.00030 -0.00011 -0.00041 -1.01531 D26 1.03236 0.00012 -0.00036 -0.00009 -0.00045 1.03191 D27 1.08261 -0.00115 -0.00023 -0.00006 -0.00029 1.08232 D28 -3.08754 -0.00078 -0.00025 -0.00008 -0.00033 -3.08788 D29 -1.04029 -0.00074 -0.00032 -0.00006 -0.00037 -1.04066 D30 1.51725 0.00046 -0.00022 0.00000 -0.00022 1.51703 D31 -2.65291 0.00082 -0.00023 -0.00002 -0.00025 -2.65316 D32 -0.60565 0.00086 -0.00030 0.00001 -0.00029 -0.60595 D33 0.95731 0.00046 -0.00007 0.00002 -0.00005 0.95727 D34 -1.05463 0.00137 -0.00009 -0.00002 -0.00012 -1.05475 D35 -1.06708 -0.00040 0.00003 0.00003 0.00006 -1.06702 D36 -3.07902 0.00050 0.00001 -0.00002 -0.00001 -3.07903 D37 3.10734 -0.00034 -0.00001 0.00003 0.00002 3.10736 D38 1.09540 0.00056 -0.00004 -0.00002 -0.00005 1.09535 D39 0.00166 -0.00059 0.00028 0.00008 0.00036 0.00202 D40 2.10247 0.00077 0.00036 0.00004 0.00039 2.10287 D41 -2.11316 0.00041 0.00034 0.00006 0.00040 -2.11275 D42 -0.97179 0.00092 0.00024 0.00004 0.00027 -0.97152 D43 -2.09896 -0.00093 0.00036 0.00007 0.00043 -2.09853 D44 0.00185 0.00043 0.00043 0.00004 0.00046 0.00232 D45 2.06941 0.00007 0.00041 0.00006 0.00047 2.06988 D46 -3.07241 0.00058 0.00031 0.00004 0.00034 -3.07207 D47 2.11625 -0.00097 0.00035 0.00010 0.00045 2.11669 D48 -2.06613 0.00039 0.00042 0.00006 0.00048 -2.06565 D49 0.00143 0.00003 0.00040 0.00009 0.00049 0.00192 D50 1.14280 0.00054 0.00030 0.00006 0.00036 1.14316 D51 0.92879 0.00120 -0.00015 -0.00007 -0.00021 0.92857 D52 3.13367 0.00041 -0.00004 -0.00003 -0.00007 3.13360 D53 -1.08046 0.00144 -0.00017 -0.00007 -0.00024 -1.08070 D54 -1.18421 0.00038 -0.00020 -0.00002 -0.00022 -1.18443 D55 1.02067 -0.00041 -0.00009 0.00002 -0.00008 1.02059 D56 3.08973 0.00063 -0.00022 -0.00003 -0.00025 3.08948 D57 3.05177 -0.00015 -0.00015 -0.00008 -0.00023 3.05154 D58 -1.02653 -0.00094 -0.00004 -0.00004 -0.00008 -1.02662 D59 1.04252 0.00009 -0.00017 -0.00008 -0.00026 1.04227 D60 1.20801 0.00147 -0.00012 -0.00008 -0.00020 1.20781 D61 -1.80455 0.00152 -0.00038 -0.00009 -0.00048 -1.80502 D62 3.09697 0.00103 -0.00016 -0.00011 -0.00027 3.09671 D63 1.05650 -0.00127 0.00004 0.00008 0.00012 1.05662 D64 -0.95455 -0.00050 0.00002 0.00005 0.00007 -0.95449 D65 3.07985 -0.00077 -0.00001 0.00009 0.00008 3.07993 D66 1.06880 0.00000 -0.00003 0.00006 0.00003 1.06882 D67 -1.09425 -0.00051 -0.00001 0.00008 0.00007 -1.09418 D68 -3.10531 0.00025 -0.00003 0.00004 0.00002 -3.10529 D69 -2.07672 0.00042 -0.00016 -0.00006 -0.00022 -2.07693 D70 -0.01543 0.00021 -0.00013 -0.00004 -0.00018 -0.01561 D71 2.10190 -0.00246 -0.00017 0.00002 -0.00014 2.10175 D72 1.08660 0.00079 -0.00024 0.00002 -0.00022 1.08638 D73 -3.13530 0.00058 -0.00021 0.00004 -0.00017 -3.13548 D74 -1.01798 -0.00210 -0.00025 0.00011 -0.00014 -1.01812 D75 0.02457 -0.00061 0.00017 0.00007 0.00025 0.02482 D76 -3.13457 -0.00090 0.00024 0.00000 0.00024 -3.13432 D77 -0.00133 0.00024 0.00006 -0.00004 0.00002 -0.00131 D78 2.09583 -0.00233 0.00009 0.00002 0.00012 2.09595 D79 -2.10555 -0.00507 0.00003 0.00007 0.00011 -2.10544 D80 -2.09598 0.00280 0.00001 -0.00006 -0.00005 -2.09603 D81 0.00118 0.00024 0.00004 0.00000 0.00005 0.00123 D82 2.08299 -0.00251 -0.00001 0.00005 0.00004 2.08303 D83 2.09912 0.00571 0.00011 -0.00008 0.00002 2.09914 D84 -2.08690 0.00314 0.00015 -0.00002 0.00012 -2.08678 D85 -0.00510 0.00039 0.00009 0.00002 0.00011 -0.00498 D86 2.69093 0.00135 0.00005 -0.00002 0.00003 2.69096 D87 -1.56335 -0.00055 -0.00001 0.00003 0.00002 -1.56333 D88 2.07797 -0.00034 0.00009 0.00009 0.00017 2.07815 D89 -1.08562 -0.00078 0.00021 0.00003 0.00024 -1.08538 D90 0.01338 -0.00062 0.00006 0.00004 0.00010 0.01348 D91 3.13297 -0.00106 0.00018 -0.00002 0.00017 3.13314 D92 -2.09807 0.00320 0.00006 -0.00007 -0.00001 -2.09809 D93 1.02152 0.00275 0.00019 -0.00013 0.00005 1.02157 D94 -0.02375 0.00077 -0.00014 -0.00007 -0.00021 -0.02397 D95 3.13563 0.00112 -0.00025 -0.00002 -0.00027 3.13536 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.436892D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3445 -DE/DX = -0.0024 ! ! R2 R(1,6) 1.4945 -DE/DX = -0.0007 ! ! R3 R(1,9) 1.0945 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4953 -DE/DX = -0.0013 ! ! R5 R(2,8) 1.0944 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5296 -DE/DX = -0.0003 ! ! R7 R(3,7) 1.115 -DE/DX = 0.0 ! ! R8 R(3,17) 1.6 -DE/DX = -0.0228 ! ! R9 R(3,20) 2.222 -DE/DX = -0.0088 ! ! R10 R(4,5) 1.5264 -DE/DX = -0.0011 ! ! R11 R(4,10) 1.12 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1197 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5287 -DE/DX = 0.002 ! ! R14 R(5,12) 1.12 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1198 -DE/DX = 0.0 ! ! R16 R(5,19) 2.7238 -DE/DX = -0.0048 ! ! R17 R(6,14) 1.1145 -DE/DX = 0.0 ! ! R18 R(6,16) 1.61 -DE/DX = -0.0237 ! ! R19 R(6,19) 2.2281 -DE/DX = -0.0085 ! ! R20 R(15,16) 1.5071 -DE/DX = -0.0003 ! ! R21 R(15,21) 1.3994 -DE/DX = 0.0007 ! ! R22 R(15,22) 1.2199 -DE/DX = 0.0 ! ! R23 R(16,17) 1.5348 -DE/DX = 0.0026 ! ! R24 R(16,19) 1.1167 -DE/DX = 0.0076 ! ! R25 R(17,18) 1.508 -DE/DX = -0.0002 ! ! R26 R(17,20) 1.1174 -DE/DX = 0.0059 ! ! R27 R(18,21) 1.3993 -DE/DX = 0.0008 ! ! R28 R(18,23) 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7458 -DE/DX = -0.0003 ! ! A2 A(2,1,9) 125.6145 -DE/DX = 0.0001 ! ! A3 A(6,1,9) 119.6397 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 114.7378 -DE/DX = -0.0008 ! ! A5 A(1,2,8) 125.6336 -DE/DX = 0.0004 ! ! A6 A(3,2,8) 119.6286 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 108.6456 -DE/DX = 0.001 ! ! A8 A(2,3,7) 113.1524 -DE/DX = -0.0006 ! ! A9 A(2,3,17) 107.7365 -DE/DX = -0.0009 ! ! A10 A(2,3,20) 136.2105 -DE/DX = 0.0009 ! ! A11 A(4,3,7) 112.2188 -DE/DX = -0.0006 ! ! A12 A(4,3,17) 105.6504 -DE/DX = 0.0004 ! ! A13 A(4,3,20) 91.1936 -DE/DX = -0.0005 ! ! A14 A(7,3,17) 109.075 -DE/DX = 0.0008 ! ! A15 A(7,3,20) 93.1118 -DE/DX = -0.0005 ! ! A16 A(3,4,5) 110.4697 -DE/DX = -0.0003 ! ! A17 A(3,4,10) 108.9243 -DE/DX = 0.0003 ! ! A18 A(3,4,11) 109.4778 -DE/DX = -0.0001 ! ! A19 A(5,4,10) 110.1156 -DE/DX = 0.0003 ! ! A20 A(5,4,11) 110.2814 -DE/DX = -0.0001 ! ! A21 A(10,4,11) 107.5103 -DE/DX = -0.0001 ! ! A22 A(4,5,6) 110.4637 -DE/DX = -0.0018 ! ! A23 A(4,5,12) 110.1094 -DE/DX = 0.0007 ! ! A24 A(4,5,13) 110.2813 -DE/DX = -0.0003 ! ! A25 A(4,5,19) 99.0496 -DE/DX = 0.0002 ! ! A26 A(6,5,12) 108.9394 -DE/DX = 0.0016 ! ! A27 A(6,5,13) 109.4916 -DE/DX = 0.0003 ! ! A28 A(12,5,13) 107.4939 -DE/DX = -0.0005 ! ! A29 A(12,5,19) 150.5949 -DE/DX = -0.0009 ! ! A30 A(13,5,19) 63.8835 -DE/DX = 0.0004 ! ! A31 A(1,6,5) 108.7524 -DE/DX = 0.0003 ! ! A32 A(1,6,14) 113.3372 -DE/DX = -0.0005 ! ! A33 A(1,6,16) 107.5762 -DE/DX = -0.0008 ! ! A34 A(1,6,19) 135.9724 -DE/DX = 0.0015 ! ! A35 A(5,6,14) 112.4017 -DE/DX = -0.0005 ! ! A36 A(5,6,16) 105.4305 -DE/DX = 0.0011 ! ! A37 A(14,6,16) 108.9359 -DE/DX = 0.0005 ! ! A38 A(14,6,19) 93.0756 -DE/DX = -0.0013 ! ! A39 A(16,15,21) 110.8536 -DE/DX = -0.0005 ! ! A40 A(16,15,22) 133.3372 -DE/DX = 0.0003 ! ! A41 A(21,15,22) 115.799 -DE/DX = 0.0002 ! ! A42 A(6,16,15) 112.0416 -DE/DX = -0.0026 ! ! A43 A(6,16,17) 109.2207 -DE/DX = 0.0009 ! ! A44 A(15,16,17) 104.4456 -DE/DX = 0.0002 ! ! A45 A(15,16,19) 110.2074 -DE/DX = -0.0018 ! ! A46 A(17,16,19) 112.7149 -DE/DX = -0.0015 ! ! A47 A(3,17,16) 109.3811 -DE/DX = 0.0015 ! ! A48 A(3,17,18) 112.1354 -DE/DX = -0.0027 ! ! A49 A(16,17,18) 104.3624 -DE/DX = -0.0002 ! ! A50 A(16,17,20) 112.553 -DE/DX = -0.0027 ! ! A51 A(18,17,20) 110.0235 -DE/DX = -0.001 ! ! A52 A(17,18,21) 110.8702 -DE/DX = -0.0003 ! ! A53 A(17,18,23) 133.304 -DE/DX = 0.0002 ! ! A54 A(21,18,23) 115.8153 -DE/DX = 0.0001 ! ! A55 A(5,19,16) 66.4843 -DE/DX = -0.0053 ! ! A56 A(15,21,18) 109.4496 -DE/DX = 0.0008 ! ! D1 D(6,1,2,3) -0.0624 -DE/DX = 0.0003 ! ! D2 D(6,1,2,8) -179.9774 -DE/DX = 0.0006 ! ! D3 D(9,1,2,3) 179.8937 -DE/DX = -0.0002 ! ! D4 D(9,1,2,8) -0.0213 -DE/DX = 0.0002 ! ! D5 D(2,1,6,5) -55.7346 -DE/DX = -0.0014 ! ! D6 D(2,1,6,14) 178.477 -DE/DX = -0.0006 ! ! D7 D(2,1,6,16) 57.9865 -DE/DX = -0.0004 ! ! D8 D(2,1,6,19) 56.4436 -DE/DX = 0.0008 ! ! D9 D(9,1,6,5) 124.3065 -DE/DX = -0.001 ! ! D10 D(9,1,6,14) -1.482 -DE/DX = -0.0002 ! ! D11 D(9,1,6,16) -121.9724 -DE/DX = 0.0 ! ! D12 D(9,1,6,19) -123.5154 -DE/DX = 0.0012 ! ! D13 D(1,2,3,4) 55.8167 -DE/DX = 0.001 ! ! D14 D(1,2,3,7) -178.8497 -DE/DX = 0.0006 ! ! D15 D(1,2,3,17) -58.1899 -DE/DX = 0.0006 ! ! D16 D(1,2,3,20) -56.7501 -DE/DX = -0.0001 ! ! D17 D(8,2,3,4) -124.2629 -DE/DX = 0.0007 ! ! D18 D(8,2,3,7) 1.0708 -DE/DX = 0.0003 ! ! D19 D(8,2,3,17) 121.7305 -DE/DX = 0.0003 ! ! D20 D(8,2,3,20) 123.1704 -DE/DX = -0.0004 ! ! D21 D(2,3,4,5) -53.3386 -DE/DX = -0.0007 ! ! D22 D(2,3,4,10) 67.7291 -DE/DX = -0.0003 ! ! D23 D(2,3,4,11) -174.9717 -DE/DX = -0.0003 ! ! D24 D(7,3,4,5) -179.2173 -DE/DX = -0.0003 ! ! D25 D(7,3,4,10) -58.1496 -DE/DX = 0.0001 ! ! D26 D(7,3,4,11) 59.1496 -DE/DX = 0.0001 ! ! D27 D(17,3,4,5) 62.029 -DE/DX = -0.0011 ! ! D28 D(17,3,4,10) -176.9033 -DE/DX = -0.0008 ! ! D29 D(17,3,4,11) -59.6041 -DE/DX = -0.0007 ! ! D30 D(20,3,4,5) 86.9318 -DE/DX = 0.0005 ! ! D31 D(20,3,4,10) -152.0005 -DE/DX = 0.0008 ! ! D32 D(20,3,4,11) -34.7013 -DE/DX = 0.0009 ! ! D33 D(2,3,17,16) 54.85 -DE/DX = 0.0005 ! ! D34 D(2,3,17,18) -60.4258 -DE/DX = 0.0014 ! ! D35 D(4,3,17,16) -61.139 -DE/DX = -0.0004 ! ! D36 D(4,3,17,18) -176.4148 -DE/DX = 0.0005 ! ! D37 D(7,3,17,16) 178.0376 -DE/DX = -0.0003 ! ! D38 D(7,3,17,18) 62.7618 -DE/DX = 0.0006 ! ! D39 D(3,4,5,6) 0.0952 -DE/DX = -0.0006 ! ! D40 D(3,4,5,12) 120.4628 -DE/DX = 0.0008 ! ! D41 D(3,4,5,13) -121.075 -DE/DX = 0.0004 ! ! D42 D(3,4,5,19) -55.6794 -DE/DX = 0.0009 ! ! D43 D(10,4,5,6) -120.2616 -DE/DX = -0.0009 ! ! D44 D(10,4,5,12) 0.1061 -DE/DX = 0.0004 ! ! D45 D(10,4,5,13) 118.5683 -DE/DX = 0.0001 ! ! D46 D(10,4,5,19) -176.0362 -DE/DX = 0.0006 ! ! D47 D(11,4,5,6) 121.2521 -DE/DX = -0.001 ! ! D48 D(11,4,5,12) -118.3802 -DE/DX = 0.0004 ! ! D49 D(11,4,5,13) 0.082 -DE/DX = 0.0 ! ! D50 D(11,4,5,19) 65.4775 -DE/DX = 0.0005 ! ! D51 D(4,5,6,1) 53.2155 -DE/DX = 0.0012 ! ! D52 D(4,5,6,14) 179.5459 -DE/DX = 0.0004 ! ! D53 D(4,5,6,16) -61.9058 -DE/DX = 0.0014 ! ! D54 D(12,5,6,1) -67.8504 -DE/DX = 0.0004 ! ! D55 D(12,5,6,14) 58.48 -DE/DX = -0.0004 ! ! D56 D(12,5,6,16) 177.0283 -DE/DX = 0.0006 ! ! D57 D(13,5,6,1) 174.8535 -DE/DX = -0.0002 ! ! D58 D(13,5,6,14) -58.8161 -DE/DX = -0.0009 ! ! D59 D(13,5,6,16) 59.7322 -DE/DX = 0.0001 ! ! D60 D(4,5,19,16) 69.2139 -DE/DX = 0.0015 ! ! D61 D(12,5,19,16) -103.3929 -DE/DX = 0.0015 ! ! D62 D(13,5,19,16) 177.4436 -DE/DX = 0.001 ! ! D63 D(1,6,16,15) 60.5331 -DE/DX = -0.0013 ! ! D64 D(1,6,16,17) -54.6919 -DE/DX = -0.0005 ! ! D65 D(5,6,16,15) 176.4626 -DE/DX = -0.0008 ! ! D66 D(5,6,16,17) 61.2376 -DE/DX = 0.0 ! ! D67 D(14,6,16,15) -62.696 -DE/DX = -0.0005 ! ! D68 D(14,6,16,17) -177.921 -DE/DX = 0.0003 ! ! D69 D(21,15,16,6) -118.9871 -DE/DX = 0.0004 ! ! D70 D(21,15,16,17) -0.8841 -DE/DX = 0.0002 ! ! D71 D(21,15,16,19) 120.4297 -DE/DX = -0.0025 ! ! D72 D(22,15,16,6) 62.2575 -DE/DX = 0.0008 ! ! D73 D(22,15,16,17) -179.6395 -DE/DX = 0.0006 ! ! D74 D(22,15,16,19) -58.3257 -DE/DX = -0.0021 ! ! D75 D(16,15,21,18) 1.4079 -DE/DX = -0.0006 ! ! D76 D(22,15,21,18) -179.5975 -DE/DX = -0.0009 ! ! D77 D(6,16,17,3) -0.0763 -DE/DX = 0.0002 ! ! D78 D(6,16,17,18) 120.0823 -DE/DX = -0.0023 ! ! D79 D(6,16,17,20) -120.6389 -DE/DX = -0.0051 ! ! D80 D(15,16,17,3) -120.0909 -DE/DX = 0.0028 ! ! D81 D(15,16,17,18) 0.0677 -DE/DX = 0.0002 ! ! D82 D(15,16,17,20) 119.3465 -DE/DX = -0.0025 ! ! D83 D(19,16,17,3) 120.2706 -DE/DX = 0.0057 ! ! D84 D(19,16,17,18) -119.5708 -DE/DX = 0.0031 ! ! D85 D(19,16,17,20) -0.292 -DE/DX = 0.0004 ! ! D86 D(15,16,19,5) 154.1789 -DE/DX = 0.0013 ! ! D87 D(17,16,19,5) -89.5732 -DE/DX = -0.0005 ! ! D88 D(3,17,18,21) 119.0591 -DE/DX = -0.0003 ! ! D89 D(3,17,18,23) -62.2016 -DE/DX = -0.0008 ! ! D90 D(16,17,18,21) 0.7668 -DE/DX = -0.0006 ! ! D91 D(16,17,18,23) 179.5061 -DE/DX = -0.0011 ! ! D92 D(20,17,18,21) -120.2106 -DE/DX = 0.0032 ! ! D93 D(20,17,18,23) 58.5287 -DE/DX = 0.0028 ! ! D94 D(17,18,21,15) -1.3609 -DE/DX = 0.0008 ! ! D95 D(23,18,21,15) 179.6582 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777267 0.342329 1.267523 2 6 0 0.558153 0.496050 1.292946 3 6 0 1.276798 -0.079321 0.114622 4 6 0 0.692281 0.530867 -1.160419 5 6 0 -0.823777 0.355905 -1.189521 6 6 0 -1.301697 -0.374417 0.065571 7 1 0 2.383401 0.044809 0.172561 8 1 0 1.127973 0.991508 2.085149 9 1 0 -1.473798 0.691846 2.036000 10 1 0 0.955191 1.618952 -1.195972 11 1 0 1.156575 0.042681 -2.054809 12 1 0 -1.325872 1.355736 -1.241709 13 1 0 -1.130374 -0.222559 -2.097964 14 1 0 -2.407442 -0.512535 0.081464 15 6 0 -0.900864 -2.642245 1.240712 16 6 0 -0.595246 -1.820268 0.015023 17 6 0 0.928540 -1.639428 0.045471 18 6 0 1.367847 -2.375252 1.286347 19 1 0 -0.948374 -2.349867 -0.902473 20 1 0 1.429636 -2.073189 -0.854110 21 8 0 0.272663 -2.955474 1.935822 22 8 0 -1.933301 -3.086825 1.714537 23 8 0 2.455966 -2.571021 1.801838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344478 0.000000 3 C 2.392938 1.495310 0.000000 4 C 2.844296 2.457275 1.529614 0.000000 5 C 2.457521 2.844646 2.510504 1.526398 0.000000 6 C 1.494470 2.392322 2.595791 2.509689 1.528736 7 H 3.358166 2.188701 1.115049 2.207482 3.498291 8 H 2.172529 1.094421 2.247621 3.306921 3.864813 9 H 1.094475 2.172392 3.442698 3.864570 3.307471 10 H 3.271084 2.759214 2.169153 1.119963 2.181756 11 H 3.855829 3.430906 2.176183 1.119744 2.183719 12 H 2.761197 3.273085 3.266943 2.181733 1.120038 13 H 3.430784 3.855618 3.272695 2.183738 1.119772 14 H 2.189748 3.358524 3.709771 3.498463 2.208525 15 C 2.987252 3.461265 3.546670 4.286278 3.860165 16 C 2.505736 2.885957 2.558392 2.926982 2.497775 17 C 2.886269 2.500730 1.600000 2.494026 2.928681 18 C 3.462241 2.983291 2.579250 3.858572 4.288631 19 H 3.462091 3.897273 3.337852 3.325194 2.723806 20 H 3.899547 3.459815 2.222006 2.723715 3.330295 21 O 3.524837 3.522473 3.549269 4.681598 4.683501 22 O 3.646277 4.384299 4.680764 5.314767 4.638640 23 O 4.384849 3.642471 3.231981 4.637592 5.317127 6 7 8 9 10 6 C 0.000000 7 H 3.710411 0.000000 8 H 3.442055 2.475951 0.000000 9 H 2.247026 4.332326 2.619432 0.000000 10 H 3.264745 2.527963 3.345041 4.147910 0.000000 11 H 3.273085 2.542889 4.247392 4.906627 1.806319 12 H 2.168639 4.180598 4.149940 3.347538 2.296655 13 H 2.175614 4.192062 4.906375 4.247791 2.924779 14 H 1.114450 4.824014 4.333134 2.478394 4.181194 15 C 2.585472 4.375798 4.246576 3.475184 5.247873 16 C 1.610004 3.517908 3.893712 3.341694 3.962147 17 C 2.564101 2.229221 3.334949 3.894647 3.486966 18 C 3.552478 2.851064 3.468529 4.247825 4.720791 19 H 2.228081 4.241568 4.939827 4.261773 4.411489 20 H 3.345418 2.539614 4.257066 4.942477 3.738165 21 O 3.555039 4.070136 4.041351 4.045134 5.585639 22 O 3.236536 5.551463 5.112881 3.820058 6.241698 23 O 4.686121 3.082593 3.812538 5.113139 5.366104 11 12 13 14 15 11 H 0.000000 12 H 2.923660 0.000000 13 H 2.302683 1.806212 0.000000 14 H 4.192152 2.531999 2.542616 0.000000 15 C 4.722536 4.725135 4.129687 2.854697 0.000000 16 C 3.289933 3.492877 2.702545 2.235762 1.507104 17 C 2.700494 3.963611 3.292561 3.521357 2.404363 18 C 4.129693 5.250472 4.725331 4.378842 2.284823 19 H 3.388654 3.740197 2.446991 2.544169 2.163558 20 H 2.448091 4.415946 3.394946 4.246658 3.184860 21 O 5.069060 5.589146 5.070381 4.073028 1.399448 22 O 5.792160 5.370727 4.835688 3.085240 1.219872 23 O 4.836692 6.243789 5.795306 5.554259 3.404151 16 17 18 19 20 16 C 0.000000 17 C 1.534782 0.000000 18 C 2.403749 1.508046 0.000000 19 H 1.116679 2.219489 3.186920 0.000000 20 H 2.217997 1.117359 2.162548 2.394540 0.000000 21 O 2.394040 2.394907 1.399251 3.148589 3.146543 22 O 2.506573 3.615367 3.404007 2.891700 4.351408 23 O 3.614726 2.507135 1.219861 4.353360 2.890545 21 22 23 21 O 0.000000 22 O 2.220923 0.000000 23 O 2.220939 4.420334 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986194 0.670558 1.461010 2 6 0 0.982892 -0.673915 1.458885 3 6 0 1.097743 -1.297796 0.104804 4 6 0 2.360860 -0.764899 -0.573633 5 6 0 2.364372 0.761494 -0.571664 6 6 0 1.105519 1.297978 0.109883 7 1 0 1.071864 -2.412215 0.131929 8 1 0 0.903780 -1.312732 2.343991 9 1 0 0.909862 1.306689 2.348358 10 1 0 3.258035 -1.152842 -0.026920 11 1 0 2.412533 -1.151805 -1.623138 12 1 0 3.264426 1.143804 -0.025564 13 1 0 2.416331 1.150873 -1.620270 14 1 0 1.078795 2.411792 0.136425 15 6 0 -1.457839 1.143687 -0.190210 16 6 0 -0.124434 0.766985 -0.783076 17 6 0 -0.124502 -0.767796 -0.781320 18 6 0 -1.459972 -1.141135 -0.188582 19 1 0 -0.022964 1.197009 -1.808627 20 1 0 -0.028123 -1.197525 -1.808225 21 8 0 -2.204889 0.002073 0.121383 22 8 0 -1.998553 2.212003 0.043065 23 8 0 -2.002750 -2.208328 0.044983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008653 0.8748765 0.6564061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58097 -1.47922 -1.45007 -1.37104 -1.21509 Alpha occ. eigenvalues -- -1.19984 -1.18202 -0.97679 -0.89480 -0.85828 Alpha occ. eigenvalues -- -0.85026 -0.79995 -0.68964 -0.67945 -0.66395 Alpha occ. eigenvalues -- -0.64884 -0.62847 -0.60187 -0.58444 -0.56315 Alpha occ. eigenvalues -- -0.55673 -0.54700 -0.53344 -0.51642 -0.51248 Alpha occ. eigenvalues -- -0.50598 -0.47834 -0.45995 -0.45703 -0.44427 Alpha occ. eigenvalues -- -0.42844 -0.42427 -0.41931 -0.38672 Alpha virt. eigenvalues -- 0.01047 0.01812 0.03537 0.05869 0.08072 Alpha virt. eigenvalues -- 0.09011 0.09543 0.09764 0.11534 0.11690 Alpha virt. eigenvalues -- 0.12214 0.12438 0.12615 0.12802 0.13447 Alpha virt. eigenvalues -- 0.13799 0.14473 0.14703 0.15524 0.15682 Alpha virt. eigenvalues -- 0.15978 0.16301 0.16542 0.18187 0.19061 Alpha virt. eigenvalues -- 0.19483 0.22275 0.22682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166597 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166307 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.059437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155956 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058155 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876630 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849333 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849366 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902952 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912631 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902934 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.912567 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876457 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.691666 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148840 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.146605 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.692079 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857964 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858233 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.247351 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255885 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255904 Mulliken atomic charges: 1 1 C -0.166597 2 C -0.166307 3 C -0.059437 4 C -0.155956 5 C -0.156153 6 C -0.058155 7 H 0.123370 8 H 0.150667 9 H 0.150634 10 H 0.097048 11 H 0.087369 12 H 0.097066 13 H 0.087433 14 H 0.123543 15 C 0.308334 16 C -0.148840 17 C -0.146605 18 C 0.307921 19 H 0.142036 20 H 0.141767 21 O -0.247351 22 O -0.255885 23 O -0.255904 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015962 2 C -0.015640 3 C 0.063933 4 C 0.028461 5 C 0.028346 6 C 0.065388 15 C 0.308334 16 C -0.006804 17 C -0.004838 18 C 0.307921 21 O -0.247351 22 O -0.255885 23 O -0.255904 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3592 Y= -0.0036 Z= -1.7838 Tot= 5.6482 N-N= 4.721643201462D+02 E-N=-8.461523948269D+02 KE=-4.730973993227D+01 1\1\GINC-CX1-14-33-1\FOpt\RAM1\ZDO\C10H10O3\SCAN-USER-1\01-Nov-2012\0\ \# opt=modredundant am1 geom=connectivity\\endo freeze\\0,1\C,-0.77726 68871,0.3423285002,1.2675226181\C,0.5581526342,0.4960502826,1.29294608 96\C,1.2767984888,-0.0793211515,0.1146223879\C,0.6922809615,0.53086670 27,-1.1604188627\C,-0.8237773977,0.3559045364,-1.189520689\C,-1.301697 4693,-0.3744174981,0.0655710389\H,2.3834013173,0.044809231,0.172561387 4\H,1.1279725205,0.9915076066,2.0851490989\H,-1.4737980932,0.691846445 3,2.0359997333\H,0.9551913256,1.6189524063,-1.1959723515\H,1.156574855 1,0.0426811583,-2.0548088855\H,-1.3258721365,1.3557355367,-1.241709313 8\H,-1.1303739666,-0.2225585908,-2.0979636615\H,-2.4074416588,-0.51253 53219,0.0814641832\C,-0.9008640352,-2.6422449599,1.2407121852\C,-0.595 2464925,-1.8202682742,0.015022607\C,0.928540295,-1.6394280415,0.045470 8653\C,1.3678467229,-2.3752521986,1.2863473304\H,-0.9483744192,-2.3498 670132,-0.9024728735\H,1.4296359426,-2.0731890582,-0.8541095494\O,0.27 26630422,-2.9554739535,1.9358221628\O,-1.9333014591,-3.0868250981,1.71 45371578\O,2.4559664894,-2.5710211964,1.8018384112\\Version=EM64L-G09R evC.01\State=1-A\HF=-0.1552525\RMSD=7.938e-09\RMSF=8.350e-03\Dipole=-0 .1257772,1.3595133,-1.7532886\PG=C01 [X(C10H10O3)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 2 minutes 42.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 20:55:17 2012.