Entering Link 1 = C:\G09W\l1.exe PID= 476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Al der\EXO_PRODUCT.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.68852 0.57377 0. C 0.62934 0.20574 -0.64111 C 0.62963 -1.34352 -0.64121 C -0.68807 -1.71212 -0.00009 O -1.41951 -0.56933 0.33846 H 0.65326 0.61328 -1.68493 H 0.65365 -1.7509 -1.6851 O -1.22315 -2.77812 0.25573 O -1.22405 1.63953 0.25586 C 1.75473 -1.33159 1.58461 C 1.8447 -1.85815 0.14533 C 3.06196 -1.24045 -0.48657 C 3.0617 0.10361 -0.48643 C 1.84419 0.72071 0.14558 H 2.62503 -1.72036 2.17106 H 1.87238 -2.97585 0.13065 H 3.85126 -1.88434 -0.88326 H 3.85074 0.74789 -0.883 H 1.87142 1.83842 0.13111 H 0.82079 -1.72275 2.06493 C 1.75439 0.19384 1.58475 H 2.6245 0.58288 2.1713 H 0.82026 0.58449 2.0651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 estimate D2E/DX2 ! ! R2 R(1,5) 1.3984 estimate D2E/DX2 ! ! R3 R(1,9) 1.2199 estimate D2E/DX2 ! ! R4 R(2,3) 1.5493 estimate D2E/DX2 ! ! R5 R(2,6) 1.1208 estimate D2E/DX2 ! ! R6 R(2,14) 1.5362 estimate D2E/DX2 ! ! R7 R(3,4) 1.511 estimate D2E/DX2 ! ! R8 R(3,7) 1.1208 estimate D2E/DX2 ! ! R9 R(3,11) 1.5362 estimate D2E/DX2 ! ! R10 R(4,5) 1.3984 estimate D2E/DX2 ! ! R11 R(4,8) 1.2199 estimate D2E/DX2 ! ! R12 R(10,11) 1.5352 estimate D2E/DX2 ! ! R13 R(10,15) 1.1191 estimate D2E/DX2 ! ! R14 R(10,20) 1.1207 estimate D2E/DX2 ! ! R15 R(10,21) 1.5254 estimate D2E/DX2 ! ! R16 R(11,12) 1.5042 estimate D2E/DX2 ! ! R17 R(11,16) 1.1181 estimate D2E/DX2 ! ! R18 R(12,13) 1.3441 estimate D2E/DX2 ! ! R19 R(12,17) 1.0931 estimate D2E/DX2 ! ! R20 R(13,14) 1.5042 estimate D2E/DX2 ! ! R21 R(13,18) 1.0931 estimate D2E/DX2 ! ! R22 R(14,19) 1.1181 estimate D2E/DX2 ! ! R23 R(14,21) 1.5352 estimate D2E/DX2 ! ! R24 R(21,22) 1.1191 estimate D2E/DX2 ! ! R25 R(21,23) 1.1207 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.0691 estimate D2E/DX2 ! ! A2 A(2,1,9) 133.2086 estimate D2E/DX2 ! ! A3 A(5,1,9) 115.7164 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.1082 estimate D2E/DX2 ! ! A5 A(1,2,6) 108.9773 estimate D2E/DX2 ! ! A6 A(1,2,14) 113.004 estimate D2E/DX2 ! ! A7 A(3,2,6) 111.3177 estimate D2E/DX2 ! ! A8 A(3,2,14) 109.5791 estimate D2E/DX2 ! ! A9 A(6,2,14) 109.7642 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.108 estimate D2E/DX2 ! ! A11 A(2,3,7) 111.3176 estimate D2E/DX2 ! ! A12 A(2,3,11) 109.5795 estimate D2E/DX2 ! ! A13 A(4,3,7) 108.9772 estimate D2E/DX2 ! ! A14 A(4,3,11) 113.0039 estimate D2E/DX2 ! ! A15 A(7,3,11) 109.7642 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.0691 estimate D2E/DX2 ! ! A17 A(3,4,8) 133.2088 estimate D2E/DX2 ! ! A18 A(5,4,8) 115.7162 estimate D2E/DX2 ! ! A19 A(1,5,4) 109.6329 estimate D2E/DX2 ! ! A20 A(11,10,15) 109.0592 estimate D2E/DX2 ! ! A21 A(11,10,20) 109.3255 estimate D2E/DX2 ! ! A22 A(11,10,21) 110.0648 estimate D2E/DX2 ! ! A23 A(15,10,20) 107.5918 estimate D2E/DX2 ! ! A24 A(15,10,21) 110.3345 estimate D2E/DX2 ! ! A25 A(20,10,21) 110.4145 estimate D2E/DX2 ! ! A26 A(3,11,10) 108.5878 estimate D2E/DX2 ! ! A27 A(3,11,12) 106.7036 estimate D2E/DX2 ! ! A28 A(3,11,16) 110.3484 estimate D2E/DX2 ! ! A29 A(10,11,12) 107.4831 estimate D2E/DX2 ! ! A30 A(10,11,16) 110.8924 estimate D2E/DX2 ! ! A31 A(12,11,16) 112.6401 estimate D2E/DX2 ! ! A32 A(11,12,13) 114.2333 estimate D2E/DX2 ! ! A33 A(11,12,17) 119.6615 estimate D2E/DX2 ! ! A34 A(13,12,17) 126.101 estimate D2E/DX2 ! ! A35 A(12,13,14) 114.2332 estimate D2E/DX2 ! ! A36 A(12,13,18) 126.1011 estimate D2E/DX2 ! ! A37 A(14,13,18) 119.6616 estimate D2E/DX2 ! ! A38 A(2,14,13) 106.7028 estimate D2E/DX2 ! ! A39 A(2,14,19) 110.3485 estimate D2E/DX2 ! ! A40 A(2,14,21) 108.5881 estimate D2E/DX2 ! ! A41 A(13,14,19) 112.6401 estimate D2E/DX2 ! ! A42 A(13,14,21) 107.4837 estimate D2E/DX2 ! ! A43 A(19,14,21) 110.8923 estimate D2E/DX2 ! ! A44 A(10,21,14) 110.0652 estimate D2E/DX2 ! ! A45 A(10,21,22) 110.3344 estimate D2E/DX2 ! ! A46 A(10,21,23) 110.4143 estimate D2E/DX2 ! ! A47 A(14,21,22) 109.0592 estimate D2E/DX2 ! ! A48 A(14,21,23) 109.3253 estimate D2E/DX2 ! ! A49 A(22,21,23) 107.5918 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.6778 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 118.1919 estimate D2E/DX2 ! ! D3 D(5,1,2,14) -119.4997 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -179.7312 estimate D2E/DX2 ! ! D5 D(9,1,2,6) -60.8614 estimate D2E/DX2 ! ! D6 D(9,1,2,14) 61.447 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 1.1442 estimate D2E/DX2 ! ! D8 D(9,1,5,4) -179.6217 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0029 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 117.256 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -121.1389 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -117.2619 estimate D2E/DX2 ! ! D13 D(6,2,3,7) -0.0031 estimate D2E/DX2 ! ! D14 D(6,2,3,11) 121.6021 estimate D2E/DX2 ! ! D15 D(14,2,3,4) 121.1331 estimate D2E/DX2 ! ! D16 D(14,2,3,7) -121.608 estimate D2E/DX2 ! ! D17 D(14,2,3,11) -0.0029 estimate D2E/DX2 ! ! D18 D(1,2,14,13) 171.437 estimate D2E/DX2 ! ! D19 D(1,2,14,19) -65.8838 estimate D2E/DX2 ! ! D20 D(1,2,14,21) 55.8523 estimate D2E/DX2 ! ! D21 D(3,2,14,13) 55.8382 estimate D2E/DX2 ! ! D22 D(3,2,14,19) 178.5174 estimate D2E/DX2 ! ! D23 D(3,2,14,21) -59.7466 estimate D2E/DX2 ! ! D24 D(6,2,14,13) -66.6959 estimate D2E/DX2 ! ! D25 D(6,2,14,19) 55.9833 estimate D2E/DX2 ! ! D26 D(6,2,14,21) 177.7194 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.6828 estimate D2E/DX2 ! ! D28 D(2,3,4,8) 179.7369 estimate D2E/DX2 ! ! D29 D(7,3,4,5) -118.1866 estimate D2E/DX2 ! ! D30 D(7,3,4,8) 60.8674 estimate D2E/DX2 ! ! D31 D(11,3,4,5) 119.505 estimate D2E/DX2 ! ! D32 D(11,3,4,8) -61.441 estimate D2E/DX2 ! ! D33 D(2,3,11,10) 59.7504 estimate D2E/DX2 ! ! D34 D(2,3,11,12) -55.834 estimate D2E/DX2 ! ! D35 D(2,3,11,16) -178.5137 estimate D2E/DX2 ! ! D36 D(4,3,11,10) -55.8484 estimate D2E/DX2 ! ! D37 D(4,3,11,12) -171.4328 estimate D2E/DX2 ! ! D38 D(4,3,11,16) 65.8875 estimate D2E/DX2 ! ! D39 D(7,3,11,10) -177.7155 estimate D2E/DX2 ! ! D40 D(7,3,11,12) 66.7001 estimate D2E/DX2 ! ! D41 D(7,3,11,16) -55.9795 estimate D2E/DX2 ! ! D42 D(3,4,5,1) -1.1462 estimate D2E/DX2 ! ! D43 D(8,4,5,1) 179.6191 estimate D2E/DX2 ! ! D44 D(15,10,11,3) 178.7794 estimate D2E/DX2 ! ! D45 D(15,10,11,12) -66.1427 estimate D2E/DX2 ! ! D46 D(15,10,11,16) 57.3765 estimate D2E/DX2 ! ! D47 D(20,10,11,3) 61.3913 estimate D2E/DX2 ! ! D48 D(20,10,11,12) 176.4692 estimate D2E/DX2 ! ! D49 D(20,10,11,16) -60.0116 estimate D2E/DX2 ! ! D50 D(21,10,11,3) -60.0493 estimate D2E/DX2 ! ! D51 D(21,10,11,12) 55.0287 estimate D2E/DX2 ! ! D52 D(21,10,11,16) 178.5479 estimate D2E/DX2 ! ! D53 D(11,10,21,14) -0.0021 estimate D2E/DX2 ! ! D54 D(11,10,21,22) -120.4075 estimate D2E/DX2 ! ! D55 D(11,10,21,23) 120.7863 estimate D2E/DX2 ! ! D56 D(15,10,21,14) 120.403 estimate D2E/DX2 ! ! D57 D(15,10,21,22) -0.0024 estimate D2E/DX2 ! ! D58 D(15,10,21,23) -118.8086 estimate D2E/DX2 ! ! D59 D(20,10,21,14) -120.7907 estimate D2E/DX2 ! ! D60 D(20,10,21,22) 118.804 estimate D2E/DX2 ! ! D61 D(20,10,21,23) -0.0022 estimate D2E/DX2 ! ! D62 D(3,11,12,13) 58.7516 estimate D2E/DX2 ! ! D63 D(3,11,12,17) -121.9467 estimate D2E/DX2 ! ! D64 D(10,11,12,13) -57.5717 estimate D2E/DX2 ! ! D65 D(10,11,12,17) 121.73 estimate D2E/DX2 ! ! D66 D(16,11,12,13) 179.9844 estimate D2E/DX2 ! ! D67 D(16,11,12,17) -0.7138 estimate D2E/DX2 ! ! D68 D(11,12,13,14) -0.0009 estimate D2E/DX2 ! ! D69 D(11,12,13,18) 179.249 estimate D2E/DX2 ! ! D70 D(17,12,13,14) -179.25 estimate D2E/DX2 ! ! D71 D(17,12,13,18) 0.0 estimate D2E/DX2 ! ! D72 D(12,13,14,2) -58.7514 estimate D2E/DX2 ! ! D73 D(12,13,14,19) -179.9838 estimate D2E/DX2 ! ! D74 D(12,13,14,21) 57.5722 estimate D2E/DX2 ! ! D75 D(18,13,14,2) 121.9461 estimate D2E/DX2 ! ! D76 D(18,13,14,19) 0.7136 estimate D2E/DX2 ! ! D77 D(18,13,14,21) -121.7304 estimate D2E/DX2 ! ! D78 D(2,14,21,10) 60.0517 estimate D2E/DX2 ! ! D79 D(2,14,21,22) -178.7767 estimate D2E/DX2 ! ! D80 D(2,14,21,23) -61.3887 estimate D2E/DX2 ! ! D81 D(13,14,21,10) -55.0257 estimate D2E/DX2 ! ! D82 D(13,14,21,22) 66.1458 estimate D2E/DX2 ! ! D83 D(13,14,21,23) -176.4662 estimate D2E/DX2 ! ! D84 D(19,14,21,10) -178.5452 estimate D2E/DX2 ! ! D85 D(19,14,21,22) -57.3736 estimate D2E/DX2 ! ! D86 D(19,14,21,23) 60.0143 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 -0.688525 0.573770 0.000000 2 6 0 0.629339 0.205740 -0.641105 3 6 0 0.629627 -1.343516 -0.641214 4 6 0 -0.688069 -1.712122 -0.000094 5 8 0 -1.419510 -0.569335 0.338464 6 1 0 0.653264 0.613278 -1.684928 7 1 0 0.653647 -1.750896 -1.685097 8 8 0 -1.223150 -2.778118 0.255725 9 8 0 -1.224048 1.639534 0.255860 10 6 0 1.754728 -1.331595 1.584612 11 6 0 1.844703 -1.858148 0.145334 12 6 0 3.061964 -1.240446 -0.486570 13 6 0 3.061701 0.103612 -0.486433 14 6 0 1.844187 0.720705 0.145578 15 1 0 2.625032 -1.720359 2.171055 16 1 0 1.872384 -2.975848 0.130648 17 1 0 3.851255 -1.884337 -0.883264 18 1 0 3.850739 0.747894 -0.882995 19 1 0 1.871423 1.838419 0.131111 20 1 0 0.820787 -1.722753 2.064928 21 6 0 1.754391 0.193838 1.584752 22 1 0 2.624499 0.582878 2.171303 23 1 0 0.820257 0.584492 2.065104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511035 0.000000 3 C 2.413434 1.549256 0.000000 4 C 2.285892 2.413432 1.511035 0.000000 5 O 1.398423 2.399600 2.399602 1.398424 0.000000 6 H 2.154284 1.120815 2.217868 3.169436 3.128751 7 H 3.169393 2.217867 1.120815 2.154284 3.128716 8 O 3.403876 3.624835 2.509057 1.219878 2.219037 9 O 1.219878 2.509055 3.624837 3.403878 2.219038 10 C 3.480071 2.929798 2.494052 2.936554 3.494240 11 C 3.514625 2.520958 1.536201 2.541143 3.514744 12 C 4.194556 2.834255 2.439426 3.810759 4.605940 13 C 3.810756 2.439414 2.834276 4.194543 4.605927 14 C 2.541144 1.536201 2.520953 3.514568 3.514701 15 H 4.577791 3.949796 3.468791 3.961135 4.587109 16 H 4.378940 3.501895 2.191968 2.858324 4.083021 17 H 5.237561 3.848091 3.275662 4.627646 5.568017 18 H 4.627625 3.275646 3.848119 5.237554 5.567996 19 H 2.858297 2.191970 3.501893 4.378876 4.082954 20 H 3.437436 3.328416 2.739264 2.557553 3.054502 21 C 2.936601 2.494058 2.929757 3.479947 3.494183 22 H 3.961157 3.468794 3.949780 4.577674 4.587036 23 H 2.557576 2.739246 3.328320 3.437226 3.054367 6 7 8 9 10 6 H 0.000000 7 H 2.364174 0.000000 8 O 4.334585 2.888657 0.000000 9 O 2.888626 4.334521 4.417652 0.000000 10 C 3.960511 3.475513 3.567370 4.412063 0.000000 11 C 3.298080 2.186457 3.204724 4.654377 1.535212 12 C 3.267138 2.738068 4.612769 5.216837 2.450912 13 C 2.738014 3.267219 5.216811 4.612776 2.838525 14 C 2.186456 3.298116 4.654294 3.204758 2.508138 15 H 4.919587 4.330958 4.426720 5.456397 1.119143 16 H 4.202903 2.506543 3.104363 5.559255 2.198050 17 H 4.136169 3.299309 5.276905 6.282831 3.285021 18 H 3.299252 4.136268 6.282817 5.276881 3.847937 19 H 2.506567 4.202948 5.559166 3.104361 3.489308 20 H 4.421145 3.753853 2.926549 4.331172 1.120693 21 C 3.475517 3.960497 4.411869 3.567505 1.525433 22 H 4.330959 4.919612 5.456202 4.426823 2.183098 23 H 3.753859 4.421064 4.330879 2.926715 2.185291 11 12 13 14 15 11 C 0.000000 12 C 1.504188 0.000000 13 C 2.393474 1.344058 0.000000 14 C 2.578853 2.393471 1.504188 0.000000 15 H 2.175188 2.735726 3.252659 3.266660 0.000000 16 H 1.118139 2.192642 3.358324 3.696691 2.511174 17 H 2.254984 1.093134 2.175503 3.445734 3.295357 18 H 3.445736 2.175503 1.093134 2.254984 4.113618 19 H 3.696691 3.358322 2.192642 1.118139 4.170635 20 H 2.179811 3.430107 3.855742 3.271351 1.807365 21 C 2.508132 2.838537 2.450920 1.535211 2.183098 22 H 3.266686 3.252718 2.735764 2.175188 2.303237 23 H 3.271314 3.855735 3.430110 2.179809 2.929296 16 17 18 19 20 16 H 0.000000 17 H 2.476963 0.000000 18 H 4.336775 2.632231 0.000000 19 H 4.814267 4.336773 2.476963 0.000000 20 H 2.533287 4.231038 4.896423 4.186339 0.000000 21 C 3.489305 3.847954 3.285031 2.198048 2.185293 22 H 4.170669 4.113692 3.295395 2.511153 2.929271 23 H 4.186301 4.896421 4.231053 2.533301 2.307245 21 22 23 21 C 0.000000 22 H 1.119143 0.000000 23 H 1.120694 1.807365 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 1.409504 -1.142923 -0.198791 2 6 0 0.086636 -0.774661 -0.829371 3 6 0 0.086596 0.774595 -0.829432 4 6 0 1.409415 1.142969 -0.198815 5 8 0 2.143345 0.000055 0.133874 6 1 0 0.054333 -1.182164 -1.872982 7 1 0 0.054330 1.182010 -1.873079 8 8 0 1.946688 2.208872 0.052766 9 8 0 1.946876 -2.208780 0.052765 10 6 0 -1.020746 0.762787 1.405283 11 6 0 -1.122095 1.289398 -0.033218 12 6 0 -2.344449 0.671911 -0.655426 13 6 0 -2.344401 -0.672147 -0.655330 14 6 0 -1.121992 -1.289455 -0.033053 15 1 0 -1.886289 1.151673 1.998649 16 1 0 -1.149712 2.407103 -0.047650 17 1 0 -3.136770 1.315941 -1.045803 18 1 0 -3.136676 -1.316290 -1.045615 19 1 0 -1.149522 -2.407164 -0.047335 20 1 0 -0.082946 1.153780 1.878157 21 6 0 -1.020653 -0.762646 1.405376 22 1 0 -1.886125 -1.151564 1.998826 23 1 0 -0.082786 -1.153465 1.878262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963052 0.9048181 0.6752513 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4936555410 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=899243. SCF Done: E(RAM1) = -0.159905051292 A.U. after 15 cycles Convg = 0.2926D-08 -V/T = 0.9966 ********************************************************************** 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 -- -1.59365 -1.48273 -1.45392 -1.37374 -1.21541 Alpha occ. eigenvalues -- -1.21102 -1.17970 -0.97490 -0.90147 -0.87239 Alpha occ. eigenvalues -- -0.84124 -0.79492 -0.69160 -0.68115 -0.66654 Alpha occ. eigenvalues -- -0.66021 -0.63042 -0.59961 -0.58570 -0.56740 Alpha occ. eigenvalues -- -0.55267 -0.54987 -0.53140 -0.51674 -0.51229 Alpha occ. eigenvalues -- -0.50699 -0.48896 -0.46006 -0.44737 -0.44297 Alpha occ. eigenvalues -- -0.43111 -0.42945 -0.41801 -0.38785 Alpha virt. eigenvalues -- 0.00600 0.02002 0.03491 0.05509 0.07890 Alpha virt. eigenvalues -- 0.08990 0.09104 0.10259 0.11281 0.12026 Alpha virt. eigenvalues -- 0.12502 0.12502 0.12754 0.13206 0.13349 Alpha virt. eigenvalues -- 0.13560 0.14485 0.14960 0.15744 0.16068 Alpha virt. eigenvalues -- 0.16076 0.16579 0.16664 0.17936 0.18794 Alpha virt. eigenvalues -- 0.19317 0.21987 0.22407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.694814 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136831 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136829 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.694814 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.249308 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857530 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857531 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.255017 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.255017 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164673 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.067148 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163450 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.163450 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.067148 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901323 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.877446 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854451 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.877446 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902663 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.164673 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901323 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902665 Mulliken atomic charges: 1 1 C 0.305186 2 C -0.136831 3 C -0.136829 4 C 0.305186 5 O -0.249308 6 H 0.142470 7 H 0.142469 8 O -0.255017 9 O -0.255017 10 C -0.164673 11 C -0.067148 12 C -0.163450 13 C -0.163450 14 C -0.067148 15 H 0.098677 16 H 0.122554 17 H 0.145549 18 H 0.145549 19 H 0.122554 20 H 0.097337 21 C -0.164673 22 H 0.098677 23 H 0.097335 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305186 2 C 0.005639 3 C 0.005640 4 C 0.305186 5 O -0.249308 8 O -0.255017 9 O -0.255017 10 C 0.031341 11 C 0.055406 12 C -0.017902 13 C -0.017901 14 C 0.055406 21 C 0.031339 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9814 Y= -0.0002 Z= -1.6595 Tot= 5.2506 N-N= 4.754936555410D+02 E-N=-8.525951504115D+02 KE=-4.740500544448D+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 -0.000019264 0.000007050 -0.000003402 2 6 0.000008112 0.000002126 0.000074634 3 6 0.000009164 -0.000002121 0.000074233 4 6 -0.000020279 -0.000007342 -0.000003125 5 8 -0.000135840 -0.000000415 -0.000126751 6 1 0.000001821 -0.000001322 0.000005420 7 1 0.000001843 0.000001407 0.000005655 8 8 -0.000088569 -0.000002619 -0.000057510 9 8 -0.000088495 0.000002646 -0.000056630 10 6 0.000124288 0.000002989 0.000045156 11 6 0.000019121 -0.000003833 0.000036784 12 6 -0.000007837 0.000002000 -0.000042527 13 6 -0.000007965 -0.000002489 -0.000042693 14 6 0.000019509 0.000004402 0.000036451 15 1 0.000019526 -0.000001333 0.000001848 16 1 0.000002050 -0.000000690 0.000003435 17 1 0.000000251 -0.000002026 -0.000010130 18 1 0.000000293 0.000002002 -0.000010176 19 1 0.000001951 0.000000635 0.000003350 20 1 0.000008132 -0.000001044 0.000009388 21 6 0.000124389 -0.000002410 0.000045568 22 1 0.000019506 0.000001285 0.000001725 23 1 0.000008293 0.000001099 0.000009296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135840 RMS 0.000040388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215272 RMS 0.000064672 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00423 0.00620 0.00774 0.00820 0.01218 Eigenvalues --- 0.01289 0.01723 0.01969 0.01999 0.02837 Eigenvalues --- 0.03139 0.03574 0.04196 0.04474 0.04482 Eigenvalues --- 0.05013 0.05053 0.05197 0.05220 0.05541 Eigenvalues --- 0.05655 0.06380 0.07623 0.07885 0.07887 Eigenvalues --- 0.07911 0.08331 0.08751 0.09358 0.10620 Eigenvalues --- 0.12120 0.15774 0.15999 0.16004 0.19142 Eigenvalues --- 0.21581 0.24489 0.24705 0.24997 0.24998 Eigenvalues --- 0.26706 0.26770 0.28624 0.28812 0.29152 Eigenvalues --- 0.29855 0.31091 0.31279 0.31481 0.31481 Eigenvalues --- 0.31494 0.31494 0.31651 0.31651 0.31753 Eigenvalues --- 0.31753 0.34453 0.34453 0.42302 0.44573 Eigenvalues --- 0.50582 0.95437 0.95437 RFO step: Lambda=-1.14152033D-05 EMin= 4.22671941D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00360819 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85544 0.00012 0.00000 0.00030 0.00030 2.85575 R2 2.64264 -0.00003 0.00000 0.00011 0.00011 2.64274 R3 2.30524 0.00003 0.00000 0.00003 0.00003 2.30527 R4 2.92767 0.00010 0.00000 -0.00024 -0.00024 2.92743 R5 2.11803 -0.00001 0.00000 -0.00002 -0.00002 2.11802 R6 2.90300 0.00016 0.00000 0.00048 0.00048 2.90348 R7 2.85544 0.00012 0.00000 0.00030 0.00030 2.85575 R8 2.11803 -0.00001 0.00000 -0.00002 -0.00002 2.11802 R9 2.90300 0.00016 0.00000 0.00048 0.00048 2.90348 R10 2.64264 -0.00003 0.00000 0.00011 0.00011 2.64275 R11 2.30524 0.00003 0.00000 0.00003 0.00003 2.30527 R12 2.90113 0.00006 0.00000 0.00012 0.00012 2.90125 R13 2.11487 0.00002 0.00000 0.00005 0.00005 2.11493 R14 2.11780 0.00000 0.00000 -0.00001 -0.00001 2.11780 R15 2.88265 0.00005 0.00000 -0.00010 -0.00010 2.88255 R16 2.84250 -0.00001 0.00000 0.00015 0.00014 2.84265 R17 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 R18 2.53990 -0.00007 0.00000 0.00013 0.00013 2.54003 R19 2.06572 0.00001 0.00000 0.00001 0.00001 2.06574 R20 2.84250 -0.00001 0.00000 0.00015 0.00015 2.84265 R21 2.06572 0.00001 0.00000 0.00001 0.00001 2.06574 R22 2.11298 0.00000 0.00000 0.00000 0.00000 2.11298 R23 2.90113 0.00006 0.00000 0.00012 0.00012 2.90125 R24 2.11487 0.00002 0.00000 0.00005 0.00005 2.11493 R25 2.11780 0.00000 0.00000 -0.00001 -0.00001 2.11780 A1 1.93852 0.00006 0.00000 -0.00013 -0.00014 1.93838 A2 2.32493 0.00002 0.00000 0.00021 0.00020 2.32513 A3 2.01963 -0.00008 0.00000 -0.00022 -0.00023 2.01940 A4 1.81703 -0.00004 0.00000 0.00005 0.00005 1.81708 A5 1.90201 -0.00010 0.00000 -0.00100 -0.00100 1.90102 A6 1.97229 0.00022 0.00000 0.00282 0.00282 1.97511 A7 1.94286 0.00005 0.00000 -0.00084 -0.00084 1.94202 A8 1.91252 -0.00004 0.00000 0.00001 0.00001 1.91252 A9 1.91575 -0.00007 0.00000 -0.00100 -0.00100 1.91475 A10 1.81703 -0.00004 0.00000 0.00006 0.00006 1.81708 A11 1.94286 0.00005 0.00000 -0.00084 -0.00084 1.94202 A12 1.91252 -0.00004 0.00000 0.00001 0.00000 1.91253 A13 1.90201 -0.00010 0.00000 -0.00100 -0.00100 1.90101 A14 1.97229 0.00022 0.00000 0.00282 0.00282 1.97511 A15 1.91575 -0.00007 0.00000 -0.00100 -0.00100 1.91475 A16 1.93852 0.00006 0.00000 -0.00013 -0.00014 1.93838 A17 2.32493 0.00002 0.00000 0.00021 0.00020 2.32513 A18 2.01963 -0.00008 0.00000 -0.00022 -0.00023 2.01940 A19 1.91346 -0.00003 0.00000 0.00002 0.00002 1.91348 A20 1.90344 0.00000 0.00000 -0.00013 -0.00013 1.90331 A21 1.90809 0.00001 0.00000 0.00015 0.00015 1.90824 A22 1.92099 -0.00002 0.00000 0.00003 0.00003 1.92102 A23 1.87783 0.00000 0.00000 -0.00001 -0.00001 1.87782 A24 1.92570 0.00002 0.00000 -0.00010 -0.00010 1.92560 A25 1.92710 -0.00001 0.00000 0.00006 0.00006 1.92716 A26 1.89521 0.00018 0.00000 0.00174 0.00174 1.89695 A27 1.86233 -0.00008 0.00000 -0.00117 -0.00117 1.86116 A28 1.92594 -0.00004 0.00000 0.00001 0.00001 1.92595 A29 1.87593 -0.00005 0.00000 -0.00049 -0.00049 1.87545 A30 1.93544 -0.00001 0.00000 0.00000 0.00000 1.93544 A31 1.96594 0.00001 0.00000 -0.00006 -0.00006 1.96588 A32 1.99375 0.00002 0.00000 -0.00003 -0.00003 1.99372 A33 2.08849 -0.00001 0.00000 0.00002 0.00002 2.08851 A34 2.20088 -0.00001 0.00000 0.00001 0.00001 2.20089 A35 1.99374 0.00002 0.00000 -0.00003 -0.00003 1.99372 A36 2.20088 -0.00001 0.00000 0.00001 0.00001 2.20088 A37 2.08849 -0.00001 0.00000 0.00002 0.00002 2.08851 A38 1.86231 -0.00008 0.00000 -0.00116 -0.00116 1.86115 A39 1.92594 -0.00004 0.00000 0.00001 0.00001 1.92595 A40 1.89522 0.00018 0.00000 0.00173 0.00173 1.89695 A41 1.96594 0.00001 0.00000 -0.00006 -0.00006 1.96588 A42 1.87594 -0.00005 0.00000 -0.00049 -0.00049 1.87546 A43 1.93544 -0.00001 0.00000 0.00000 0.00000 1.93543 A44 1.92100 -0.00002 0.00000 0.00002 0.00002 1.92102 A45 1.92570 0.00002 0.00000 -0.00010 -0.00010 1.92560 A46 1.92709 -0.00001 0.00000 0.00006 0.00006 1.92716 A47 1.90344 0.00000 0.00000 -0.00012 -0.00012 1.90332 A48 1.90809 0.00001 0.00000 0.00014 0.00014 1.90823 A49 1.87783 0.00000 0.00000 -0.00001 -0.00001 1.87782 D1 -0.01183 -0.00003 0.00000 -0.00352 -0.00352 -0.01535 D2 2.06284 -0.00005 0.00000 -0.00494 -0.00494 2.05790 D3 -2.08566 -0.00007 0.00000 -0.00503 -0.00503 -2.09069 D4 -3.13690 0.00006 0.00000 0.00704 0.00704 -3.12986 D5 -1.06223 0.00005 0.00000 0.00563 0.00563 -1.05661 D6 1.07245 0.00002 0.00000 0.00553 0.00553 1.07799 D7 0.01997 0.00005 0.00000 0.00587 0.00587 0.02584 D8 -3.13499 -0.00002 0.00000 -0.00267 -0.00266 -3.13765 D9 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D10 2.04650 -0.00012 0.00000 -0.00151 -0.00151 2.04499 D11 -2.11427 -0.00021 0.00000 -0.00331 -0.00331 -2.11758 D12 -2.04661 0.00012 0.00000 0.00159 0.00159 -2.04502 D13 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00002 D14 2.12236 -0.00009 0.00000 -0.00176 -0.00176 2.12059 D15 2.11417 0.00021 0.00000 0.00340 0.00339 2.11757 D16 -2.12246 0.00009 0.00000 0.00184 0.00184 -2.12062 D17 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D18 2.99214 0.00010 0.00000 0.00250 0.00250 2.99464 D19 -1.14989 0.00004 0.00000 0.00169 0.00170 -1.14819 D20 0.97481 0.00012 0.00000 0.00281 0.00281 0.97762 D21 0.97456 0.00005 0.00000 0.00074 0.00074 0.97530 D22 3.11572 -0.00001 0.00000 -0.00006 -0.00006 3.11565 D23 -1.04277 0.00007 0.00000 0.00106 0.00106 -1.04172 D24 -1.16406 0.00006 0.00000 0.00243 0.00243 -1.16163 D25 0.97709 0.00000 0.00000 0.00163 0.00163 0.97872 D26 3.10179 0.00008 0.00000 0.00275 0.00275 3.10453 D27 0.01192 0.00003 0.00000 0.00344 0.00344 0.01536 D28 3.13700 -0.00006 0.00000 -0.00710 -0.00711 3.12989 D29 -2.06275 0.00005 0.00000 0.00486 0.00486 -2.05788 D30 1.06234 -0.00005 0.00000 -0.00568 -0.00569 1.05665 D31 2.08576 0.00007 0.00000 0.00495 0.00495 2.09071 D32 -1.07235 -0.00002 0.00000 -0.00560 -0.00559 -1.07794 D33 1.04284 -0.00007 0.00000 -0.00112 -0.00112 1.04173 D34 -0.97449 -0.00005 0.00000 -0.00080 -0.00080 -0.97529 D35 -3.11565 0.00001 0.00000 0.00001 0.00001 -3.11564 D36 -0.97474 -0.00012 0.00000 -0.00287 -0.00288 -0.97762 D37 -2.99207 -0.00010 0.00000 -0.00256 -0.00256 -2.99463 D38 1.14995 -0.00004 0.00000 -0.00175 -0.00175 1.14820 D39 -3.10172 -0.00008 0.00000 -0.00281 -0.00281 -3.10453 D40 1.16414 -0.00006 0.00000 -0.00249 -0.00249 1.16165 D41 -0.97703 0.00000 0.00000 -0.00168 -0.00168 -0.97871 D42 -0.02000 -0.00005 0.00000 -0.00584 -0.00584 -0.02585 D43 3.13494 0.00002 0.00000 0.00268 0.00268 3.13763 D44 3.12029 0.00004 0.00000 0.00127 0.00127 3.12156 D45 -1.15441 0.00001 0.00000 0.00052 0.00052 -1.15389 D46 1.00141 -0.00002 0.00000 0.00012 0.00012 1.00153 D47 1.07148 0.00004 0.00000 0.00127 0.00127 1.07275 D48 3.07997 0.00001 0.00000 0.00052 0.00052 3.08049 D49 -1.04740 -0.00002 0.00000 0.00012 0.00012 -1.04728 D50 -1.04806 0.00005 0.00000 0.00108 0.00108 -1.04698 D51 0.96043 0.00002 0.00000 0.00033 0.00033 0.96076 D52 3.11625 -0.00001 0.00000 -0.00007 -0.00007 3.11618 D53 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D54 -2.10151 0.00000 0.00000 0.00022 0.00022 -2.10129 D55 2.10812 0.00000 0.00000 0.00025 0.00025 2.10837 D56 2.10143 0.00000 0.00000 -0.00019 -0.00019 2.10124 D57 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D58 -2.07360 0.00000 0.00000 0.00005 0.00005 -2.07355 D59 -2.10819 0.00000 0.00000 -0.00022 -0.00022 -2.10842 D60 2.07352 0.00000 0.00000 -0.00002 -0.00002 2.07350 D61 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D62 1.02541 0.00009 0.00000 0.00083 0.00083 1.02624 D63 -2.12837 0.00009 0.00000 0.00107 0.00107 -2.12730 D64 -1.00482 -0.00005 0.00000 -0.00035 -0.00035 -1.00517 D65 2.12459 -0.00005 0.00000 -0.00012 -0.00012 2.12447 D66 3.14132 0.00000 0.00000 0.00002 0.00002 3.14134 D67 -0.01246 -0.00001 0.00000 0.00026 0.00026 -0.01220 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 3.12849 -0.00001 0.00000 0.00025 0.00025 3.12874 D70 -3.12850 0.00001 0.00000 -0.00024 -0.00024 -3.12874 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -1.02540 -0.00009 0.00000 -0.00084 -0.00084 -1.02625 D73 -3.14131 0.00000 0.00000 -0.00004 -0.00004 -3.14135 D74 1.00482 0.00005 0.00000 0.00034 0.00034 1.00516 D75 2.12836 -0.00009 0.00000 -0.00106 -0.00106 2.12730 D76 0.01246 0.00001 0.00000 -0.00026 -0.00026 0.01220 D77 -2.12460 0.00005 0.00000 0.00012 0.00012 -2.12448 D78 1.04810 -0.00005 0.00000 -0.00110 -0.00110 1.04700 D79 -3.12024 -0.00004 0.00000 -0.00128 -0.00128 -3.12152 D80 -1.07144 -0.00004 0.00000 -0.00128 -0.00128 -1.07272 D81 -0.96038 -0.00002 0.00000 -0.00036 -0.00036 -0.96074 D82 1.15446 -0.00001 0.00000 -0.00054 -0.00054 1.15392 D83 -3.07992 -0.00001 0.00000 -0.00054 -0.00054 -3.08046 D84 -3.11620 0.00001 0.00000 0.00004 0.00004 -3.11616 D85 -1.00136 0.00002 0.00000 -0.00014 -0.00014 -1.00150 D86 1.04745 0.00002 0.00000 -0.00014 -0.00014 1.04730 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016235 0.001800 NO RMS Displacement 0.003606 0.001200 NO Predicted change in Energy=-5.710994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691046 0.573806 -0.001305 2 6 0 0.628803 0.205677 -0.638638 3 6 0 0.629103 -1.343452 -0.638762 4 6 0 -0.690599 -1.712196 -0.001480 5 8 0 -1.424928 -0.569364 0.330850 6 1 0 0.654153 0.612348 -1.682755 7 1 0 0.654595 -1.749940 -1.682948 8 8 0 -1.229325 -2.778079 0.247134 9 8 0 -1.230199 1.639441 0.247446 10 6 0 1.758413 -1.331548 1.586967 11 6 0 1.844699 -1.858174 0.147422 12 6 0 3.060819 -1.240491 -0.486875 13 6 0 3.060556 0.103637 -0.486761 14 6 0 1.844195 0.720738 0.147643 15 1 0 2.630384 -1.720225 2.171041 16 1 0 1.872394 -2.975874 0.132708 17 1 0 3.849245 -1.884400 -0.885278 18 1 0 3.848732 0.747922 -0.885052 19 1 0 1.871453 1.838451 0.133123 20 1 0 0.825840 -1.722755 2.069886 21 6 0 1.758100 0.193833 1.587095 22 1 0 2.629895 0.582772 2.171256 23 1 0 0.825353 0.584572 2.070056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511196 0.000000 3 C 2.413508 1.549129 0.000000 4 C 2.286002 2.413509 1.511196 0.000000 5 O 1.398480 2.399667 2.399667 1.398480 0.000000 6 H 2.153677 1.120806 2.217138 3.168367 3.126280 7 H 3.168354 2.217135 1.120806 2.153673 3.126269 8 O 3.403909 3.624918 2.509327 1.219894 2.218939 9 O 1.219894 2.509325 3.624917 3.403910 2.218940 10 C 3.486091 2.931279 2.495868 2.943759 3.506054 11 C 3.516625 2.521066 1.536457 2.543859 3.519253 12 C 4.195705 2.833573 2.438630 3.811988 4.608797 13 C 3.811987 2.438628 2.833573 4.195702 4.608795 14 C 2.543859 1.536458 2.521063 3.516615 3.519246 15 H 4.584054 3.950913 3.470169 3.968480 4.599602 16 H 4.380572 3.501965 2.192200 2.860738 4.086916 17 H 5.238170 3.847142 3.274555 4.628275 5.570026 18 H 4.628272 3.274552 3.847143 5.238168 5.570022 19 H 2.860734 2.192202 3.501964 4.380562 4.086906 20 H 3.444556 3.330732 2.742144 2.567150 3.069286 21 C 2.943757 2.495864 2.931266 3.486064 3.506035 22 H 3.968469 3.470169 3.950912 4.584031 4.599576 23 H 2.567122 2.742119 3.330689 3.444490 3.069229 6 7 8 9 10 6 H 0.000000 7 H 2.362288 0.000000 8 O 4.332085 2.886424 0.000000 9 O 2.886413 4.332064 4.417520 0.000000 10 C 3.960960 3.476465 3.579691 4.421866 0.000000 11 C 3.297033 2.185936 3.210264 4.658145 1.535275 12 C 3.264227 2.734966 4.616090 5.219777 2.450587 13 C 2.734952 3.264239 5.219768 4.616095 2.838254 14 C 2.185933 3.297038 4.658126 3.210276 2.508165 15 H 4.919159 4.331033 4.440476 5.467327 1.119171 16 H 4.201827 2.506502 3.110125 5.562408 2.198106 17 H 4.132593 3.295473 5.279478 6.285003 3.284695 18 H 3.295458 4.132609 6.284997 5.279478 3.847662 19 H 2.506504 4.201834 5.562390 3.110132 3.489318 20 H 4.423178 3.756838 2.942761 4.341998 1.120689 21 C 3.476460 3.960954 4.421817 3.579716 1.525381 22 H 4.331031 4.919170 5.467279 4.440486 2.183002 23 H 3.756817 4.423137 4.341909 2.942779 2.185290 11 12 13 14 15 11 C 0.000000 12 C 1.504265 0.000000 13 C 2.393574 1.344128 0.000000 14 C 2.578911 2.393576 1.504266 0.000000 15 H 2.175169 2.734947 3.251989 3.266577 0.000000 16 H 1.118140 2.192668 3.358402 3.696750 2.511176 17 H 2.255074 1.093142 2.175577 3.445852 3.294490 18 H 3.445850 2.175577 1.093142 2.255075 4.112885 19 H 3.696750 3.358403 2.192670 1.118140 4.170523 20 H 2.179973 3.429976 3.855659 3.271501 1.807378 21 C 2.508165 2.838259 2.450593 1.535273 2.183000 22 H 3.266596 3.252021 2.734976 2.175170 2.302997 23 H 3.271482 3.855654 3.429978 2.179966 2.929236 16 17 18 19 20 16 H 0.000000 17 H 2.477004 0.000000 18 H 4.336866 2.632322 0.000000 19 H 4.814326 4.336868 2.477007 0.000000 20 H 2.533425 4.230851 4.896302 4.186472 0.000000 21 C 3.489319 3.847671 3.284702 2.198102 2.185293 22 H 4.170545 4.112925 3.294518 2.511165 2.929222 23 H 4.186453 4.896300 4.230859 2.533427 2.307327 21 22 23 21 C 0.000000 22 H 1.119171 0.000000 23 H 1.120690 1.807378 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 1.411236 -1.142994 -0.194459 2 6 0 0.088390 -0.774573 -0.825378 3 6 0 0.088379 0.774556 -0.825392 4 6 0 1.411215 1.143008 -0.194471 5 8 0 2.146928 0.000015 0.134225 6 1 0 0.057917 -1.181165 -1.869389 7 1 0 0.057915 1.181123 -1.869413 8 8 0 1.951336 2.208773 0.051611 9 8 0 1.951386 -2.208747 0.051608 10 6 0 -1.030161 0.762704 1.405770 11 6 0 -1.123307 1.289448 -0.033304 12 6 0 -2.342594 0.672037 -0.661759 13 6 0 -2.342582 -0.672091 -0.661740 14 6 0 -1.123283 -1.289463 -0.033267 15 1 0 -1.899225 1.151501 1.994079 16 1 0 -1.150863 2.407155 -0.047805 17 1 0 -3.132816 1.316122 -1.056300 18 1 0 -3.132793 -1.316200 -1.056262 19 1 0 -1.150820 -2.407171 -0.047734 20 1 0 -0.095192 1.153702 1.884203 21 6 0 -1.030132 -0.762678 1.405789 22 1 0 -1.899165 -1.151496 1.994129 23 1 0 -0.095134 -1.153625 1.884208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961595 0.9025882 0.6740678 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3267517895 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=899243. SCF Done: E(RAM1) = -0.159905305249 A.U. after 11 cycles Convg = 0.6072D-08 -V/T = 0.9966 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 -0.000193276 -0.000013141 -0.000735299 2 6 0.000142837 0.000096521 0.000612908 3 6 0.000141575 -0.000096744 0.000611662 4 6 -0.000192270 0.000013473 -0.000732598 5 8 0.000235223 -0.000000020 0.000337680 6 1 -0.000038346 0.000083736 -0.000047621 7 1 -0.000037666 -0.000084022 -0.000047686 8 8 0.000135527 0.000040075 0.000232921 9 8 0.000135693 -0.000039947 0.000234069 10 6 -0.000080449 -0.000038382 -0.000120576 11 6 -0.000145444 0.000074046 -0.000019539 12 6 0.000067128 0.000080393 -0.000045025 13 6 0.000066931 -0.000079760 -0.000043490 14 6 -0.000144857 -0.000074089 -0.000021318 15 1 0.000006662 -0.000011128 -0.000011933 16 1 -0.000019199 0.000014338 0.000010944 17 1 -0.000001393 0.000007458 -0.000001605 18 1 -0.000001483 -0.000007364 -0.000001745 19 1 -0.000019052 -0.000014406 0.000010598 20 1 0.000007849 0.000008609 -0.000045521 21 6 -0.000080607 0.000037845 -0.000119813 22 1 0.000006669 0.000010928 -0.000012084 23 1 0.000007947 -0.000008417 -0.000044928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735299 RMS 0.000187731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000271316 RMS 0.000062322 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.54D-07 DEPred=-5.71D-06 R= 4.45D-02 Trust test= 4.45D-02 RLast= 2.41D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00423 0.00620 0.00821 0.01048 0.01287 Eigenvalues --- 0.01723 0.01763 0.01970 0.02120 0.02867 Eigenvalues --- 0.03136 0.03571 0.04197 0.04473 0.04573 Eigenvalues --- 0.04883 0.05013 0.05200 0.05201 0.05367 Eigenvalues --- 0.05657 0.06134 0.07617 0.07765 0.07884 Eigenvalues --- 0.07907 0.07914 0.08766 0.09446 0.10614 Eigenvalues --- 0.12228 0.15795 0.15999 0.16004 0.19144 Eigenvalues --- 0.21044 0.24484 0.24711 0.24952 0.24993 Eigenvalues --- 0.26770 0.26801 0.28811 0.29048 0.29855 Eigenvalues --- 0.29877 0.31241 0.31434 0.31481 0.31492 Eigenvalues --- 0.31494 0.31648 0.31651 0.31750 0.31753 Eigenvalues --- 0.32786 0.34453 0.34454 0.42316 0.44572 Eigenvalues --- 0.50541 0.95437 0.95478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.02657303D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51275 0.48725 Iteration 1 RMS(Cart)= 0.00080494 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85575 -0.00020 -0.00015 -0.00006 -0.00020 2.85554 R2 2.64274 -0.00004 -0.00005 0.00005 0.00000 2.64274 R3 2.30527 -0.00005 -0.00001 0.00000 -0.00001 2.30525 R4 2.92743 0.00009 0.00012 -0.00004 0.00008 2.92751 R5 2.11802 0.00007 0.00001 0.00010 0.00011 2.11813 R6 2.90348 -0.00027 -0.00024 -0.00004 -0.00028 2.90321 R7 2.85575 -0.00020 -0.00015 -0.00006 -0.00021 2.85554 R8 2.11802 0.00007 0.00001 0.00010 0.00011 2.11813 R9 2.90348 -0.00027 -0.00024 -0.00004 -0.00028 2.90320 R10 2.64275 -0.00004 -0.00005 0.00005 0.00000 2.64274 R11 2.30527 -0.00005 -0.00001 0.00000 -0.00001 2.30525 R12 2.90125 -0.00018 -0.00006 -0.00021 -0.00027 2.90098 R13 2.11493 0.00000 -0.00003 0.00005 0.00003 2.11495 R14 2.11780 -0.00003 0.00000 -0.00005 -0.00005 2.11775 R15 2.88255 -0.00002 0.00005 -0.00009 -0.00004 2.88251 R16 2.84265 0.00009 -0.00007 0.00025 0.00018 2.84283 R17 2.11298 -0.00001 0.00000 -0.00002 -0.00002 2.11296 R18 2.54003 -0.00005 -0.00006 0.00004 -0.00002 2.54001 R19 2.06574 0.00000 -0.00001 0.00001 0.00000 2.06574 R20 2.84265 0.00009 -0.00007 0.00025 0.00018 2.84283 R21 2.06574 0.00000 -0.00001 0.00001 0.00000 2.06574 R22 2.11298 -0.00002 0.00000 -0.00002 -0.00002 2.11296 R23 2.90125 -0.00018 -0.00006 -0.00021 -0.00026 2.90098 R24 2.11493 0.00000 -0.00003 0.00005 0.00003 2.11495 R25 2.11780 -0.00003 0.00000 -0.00005 -0.00005 2.11775 A1 1.93838 -0.00001 0.00007 -0.00005 0.00001 1.93839 A2 2.32513 0.00001 -0.00010 0.00027 0.00017 2.32530 A3 2.01940 0.00000 0.00011 -0.00012 -0.00001 2.01939 A4 1.81708 0.00000 -0.00003 0.00005 0.00002 1.81711 A5 1.90102 -0.00003 0.00049 -0.00119 -0.00070 1.90031 A6 1.97511 0.00002 -0.00137 0.00256 0.00119 1.97630 A7 1.94202 0.00003 0.00041 -0.00037 0.00004 1.94206 A8 1.91252 0.00000 0.00000 0.00001 0.00001 1.91253 A9 1.91475 -0.00002 0.00049 -0.00101 -0.00052 1.91423 A10 1.81708 0.00000 -0.00003 0.00005 0.00002 1.81711 A11 1.94202 0.00003 0.00041 -0.00037 0.00004 1.94206 A12 1.91253 0.00000 0.00000 0.00001 0.00001 1.91253 A13 1.90101 -0.00003 0.00049 -0.00119 -0.00070 1.90031 A14 1.97511 0.00002 -0.00137 0.00256 0.00119 1.97630 A15 1.91475 -0.00002 0.00049 -0.00101 -0.00052 1.91423 A16 1.93838 -0.00001 0.00007 -0.00005 0.00001 1.93839 A17 2.32513 0.00001 -0.00010 0.00027 0.00017 2.32530 A18 2.01940 0.00000 0.00011 -0.00012 -0.00001 2.01938 A19 1.91348 0.00003 -0.00001 0.00008 0.00007 1.91355 A20 1.90331 -0.00001 0.00006 -0.00013 -0.00007 1.90324 A21 1.90824 -0.00003 -0.00007 -0.00005 -0.00012 1.90812 A22 1.92102 0.00001 -0.00001 0.00004 0.00003 1.92105 A23 1.87782 0.00001 0.00000 0.00008 0.00009 1.87791 A24 1.92560 -0.00001 0.00005 0.00001 0.00006 1.92566 A25 1.92716 0.00001 -0.00003 0.00004 0.00000 1.92717 A26 1.89695 -0.00008 -0.00085 0.00115 0.00031 1.89726 A27 1.86116 0.00003 0.00057 -0.00090 -0.00033 1.86083 A28 1.92595 0.00001 0.00000 -0.00003 -0.00004 1.92592 A29 1.87545 0.00004 0.00024 -0.00021 0.00003 1.87548 A30 1.93544 0.00001 0.00000 -0.00005 -0.00005 1.93539 A31 1.96588 -0.00001 0.00003 0.00005 0.00008 1.96596 A32 1.99372 -0.00002 0.00001 -0.00005 -0.00004 1.99368 A33 2.08851 0.00001 -0.00001 0.00005 0.00004 2.08855 A34 2.20089 0.00000 0.00000 0.00000 0.00000 2.20088 A35 1.99372 -0.00002 0.00001 -0.00005 -0.00004 1.99368 A36 2.20088 0.00000 0.00000 0.00000 0.00000 2.20088 A37 2.08851 0.00001 -0.00001 0.00005 0.00004 2.08855 A38 1.86115 0.00003 0.00057 -0.00089 -0.00032 1.86083 A39 1.92595 0.00001 0.00000 -0.00003 -0.00004 1.92592 A40 1.89695 -0.00008 -0.00084 0.00115 0.00031 1.89726 A41 1.96588 -0.00001 0.00003 0.00005 0.00008 1.96596 A42 1.87546 0.00004 0.00024 -0.00021 0.00003 1.87548 A43 1.93543 0.00001 0.00000 -0.00005 -0.00004 1.93539 A44 1.92102 0.00001 -0.00001 0.00004 0.00003 1.92105 A45 1.92560 -0.00001 0.00005 0.00001 0.00006 1.92566 A46 1.92716 0.00001 -0.00003 0.00004 0.00001 1.92716 A47 1.90332 -0.00001 0.00006 -0.00013 -0.00007 1.90325 A48 1.90823 -0.00002 -0.00007 -0.00005 -0.00012 1.90811 A49 1.87782 0.00001 0.00000 0.00008 0.00009 1.87791 D1 -0.01535 0.00009 0.00171 0.00149 0.00320 -0.01215 D2 2.05790 0.00011 0.00240 0.00052 0.00292 2.06083 D3 -2.09069 0.00008 0.00245 0.00010 0.00255 -2.08814 D4 -3.12986 -0.00014 -0.00343 -0.00340 -0.00683 -3.13669 D5 -1.05661 -0.00012 -0.00274 -0.00437 -0.00711 -1.06372 D6 1.07799 -0.00016 -0.00270 -0.00479 -0.00748 1.07050 D7 0.02584 -0.00015 -0.00286 -0.00254 -0.00540 0.02044 D8 -3.13765 0.00004 0.00130 0.00142 0.00271 -3.13494 D9 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 D10 2.04499 -0.00002 0.00073 -0.00152 -0.00078 2.04421 D11 -2.11758 -0.00003 0.00161 -0.00302 -0.00141 -2.11899 D12 -2.04502 0.00002 -0.00078 0.00158 0.00081 -2.04421 D13 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 D14 2.12059 -0.00001 0.00086 -0.00147 -0.00061 2.11999 D15 2.11757 0.00003 -0.00165 0.00309 0.00143 2.11900 D16 -2.12062 0.00001 -0.00090 0.00153 0.00064 -2.11998 D17 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 D18 2.99464 0.00001 -0.00122 0.00220 0.00098 2.99562 D19 -1.14819 0.00003 -0.00083 0.00168 0.00085 -1.14734 D20 0.97762 -0.00002 -0.00137 0.00234 0.00097 0.97859 D21 0.97530 0.00000 -0.00036 0.00059 0.00023 0.97553 D22 3.11565 0.00001 0.00003 0.00007 0.00010 3.11576 D23 -1.04172 -0.00003 -0.00052 0.00074 0.00022 -1.04150 D24 -1.16163 -0.00003 -0.00118 0.00170 0.00052 -1.16112 D25 0.97872 -0.00001 -0.00079 0.00118 0.00039 0.97911 D26 3.10453 -0.00005 -0.00134 0.00184 0.00051 3.10504 D27 0.01536 -0.00009 -0.00168 -0.00155 -0.00322 0.01214 D28 3.12989 0.00014 0.00346 0.00331 0.00678 3.13667 D29 -2.05788 -0.00011 -0.00237 -0.00058 -0.00295 -2.06083 D30 1.05665 0.00012 0.00277 0.00428 0.00705 1.06371 D31 2.09071 -0.00007 -0.00241 -0.00016 -0.00257 2.08813 D32 -1.07794 0.00016 0.00273 0.00470 0.00743 -1.07052 D33 1.04173 0.00003 0.00054 -0.00078 -0.00024 1.04149 D34 -0.97529 0.00000 0.00039 -0.00064 -0.00025 -0.97554 D35 -3.11564 -0.00001 0.00000 -0.00011 -0.00012 -3.11576 D36 -0.97762 0.00002 0.00140 -0.00239 -0.00099 -0.97860 D37 -2.99463 -0.00001 0.00125 -0.00225 -0.00100 -2.99563 D38 1.14820 -0.00003 0.00085 -0.00172 -0.00087 1.14733 D39 -3.10453 0.00006 0.00137 -0.00189 -0.00052 -3.10505 D40 1.16165 0.00003 0.00121 -0.00175 -0.00054 1.16111 D41 -0.97871 0.00001 0.00082 -0.00122 -0.00040 -0.97911 D42 -0.02585 0.00015 0.00285 0.00256 0.00541 -0.02044 D43 3.13763 -0.00004 -0.00131 -0.00137 -0.00268 3.13495 D44 3.12156 -0.00003 -0.00062 0.00078 0.00016 3.12172 D45 -1.15389 -0.00001 -0.00025 0.00020 -0.00005 -1.15394 D46 1.00153 0.00001 -0.00006 0.00010 0.00004 1.00157 D47 1.07275 -0.00003 -0.00062 0.00078 0.00016 1.07291 D48 3.08049 -0.00001 -0.00025 0.00020 -0.00005 3.08044 D49 -1.04728 0.00002 -0.00006 0.00010 0.00004 -1.04724 D50 -1.04698 -0.00004 -0.00053 0.00074 0.00021 -1.04677 D51 0.96076 -0.00002 -0.00016 0.00016 0.00000 0.96076 D52 3.11618 0.00001 0.00003 0.00005 0.00009 3.11627 D53 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 D54 -2.10129 0.00001 -0.00011 0.00015 0.00004 -2.10125 D55 2.10837 -0.00001 -0.00012 0.00001 -0.00011 2.10826 D56 2.10124 -0.00001 0.00009 -0.00011 -0.00002 2.10122 D57 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 D58 -2.07355 -0.00002 -0.00002 -0.00012 -0.00014 -2.07369 D59 -2.10842 0.00001 0.00011 0.00003 0.00013 -2.10828 D60 2.07350 0.00002 0.00001 0.00015 0.00016 2.07366 D61 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 D62 1.02624 -0.00002 -0.00041 0.00065 0.00024 1.02648 D63 -2.12730 -0.00002 -0.00052 0.00088 0.00036 -2.12694 D64 -1.00517 0.00004 0.00017 -0.00014 0.00004 -1.00513 D65 2.12447 0.00003 0.00006 0.00010 0.00015 2.12463 D66 3.14134 0.00001 -0.00001 0.00004 0.00002 3.14137 D67 -0.01220 0.00000 -0.00013 0.00027 0.00014 -0.01206 D68 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D69 3.12874 -0.00001 -0.00012 0.00025 0.00013 3.12886 D70 -3.12874 0.00001 0.00012 -0.00024 -0.00012 -3.12886 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -1.02625 0.00002 0.00041 -0.00065 -0.00024 -1.02649 D73 -3.14135 -0.00001 0.00002 -0.00004 -0.00003 -3.14137 D74 1.00516 -0.00004 -0.00016 0.00013 -0.00004 1.00513 D75 2.12730 0.00002 0.00052 -0.00087 -0.00036 2.12694 D76 0.01220 0.00000 0.00013 -0.00027 -0.00014 0.01206 D77 -2.12448 -0.00003 -0.00006 -0.00009 -0.00015 -2.12463 D78 1.04700 0.00004 0.00053 -0.00076 -0.00023 1.04678 D79 -3.12152 0.00003 0.00062 -0.00080 -0.00018 -3.12170 D80 -1.07272 0.00003 0.00062 -0.00080 -0.00018 -1.07289 D81 -0.96074 0.00002 0.00017 -0.00019 -0.00001 -0.96075 D82 1.15392 0.00001 0.00026 -0.00023 0.00003 1.15395 D83 -3.08046 0.00001 0.00026 -0.00023 0.00004 -3.08042 D84 -3.11616 -0.00001 -0.00002 -0.00008 -0.00010 -3.11626 D85 -1.00150 -0.00001 0.00007 -0.00012 -0.00005 -1.00155 D86 1.04730 -0.00002 0.00007 -0.00012 -0.00005 1.04726 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004516 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-4.967944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691955 0.573828 -0.003673 2 6 0 0.628876 0.205697 -0.638709 3 6 0 0.629180 -1.343475 -0.638838 4 6 0 -0.691508 -1.712233 -0.003870 5 8 0 -1.424634 -0.569375 0.331016 6 1 0 0.655172 0.612432 -1.682843 7 1 0 0.655636 -1.750022 -1.683041 8 8 0 -1.228173 -2.778074 0.249309 9 8 0 -1.229030 1.639415 0.249699 10 6 0 1.758306 -1.331530 1.587032 11 6 0 1.844425 -1.858157 0.147628 12 6 0 3.060550 -1.240488 -0.486899 13 6 0 3.060287 0.103629 -0.486792 14 6 0 1.843924 0.720724 0.147839 15 1 0 2.630344 -1.720278 2.170983 16 1 0 1.872016 -2.975849 0.132996 17 1 0 3.848869 -1.884395 -0.885513 18 1 0 3.848356 0.747908 -0.885301 19 1 0 1.871081 1.838429 0.133390 20 1 0 0.825747 -1.722723 2.069925 21 6 0 1.758004 0.193830 1.587156 22 1 0 2.629879 0.582831 2.171181 23 1 0 0.825282 0.584573 2.070100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511087 0.000000 3 C 2.413479 1.549172 0.000000 4 C 2.286060 2.413481 1.511088 0.000000 5 O 1.398480 2.399584 2.399584 1.398480 0.000000 6 H 2.153103 1.120866 2.217249 3.168054 3.126961 7 H 3.168052 2.217246 1.120866 2.153100 3.126959 8 O 3.403935 3.624927 2.509311 1.219887 2.218924 9 O 1.219887 2.509309 3.624925 3.403935 2.218925 10 C 3.487765 2.931314 2.495910 2.945759 3.505647 11 C 3.517196 2.520988 1.536310 2.544642 3.518713 12 C 4.196015 2.833291 2.438288 3.812322 4.608281 13 C 3.812323 2.438290 2.833286 4.196015 4.608282 14 C 2.544644 1.536311 2.520988 3.517202 3.518718 15 H 4.585817 3.950902 3.470120 3.970485 4.599228 16 H 4.380962 3.501880 2.192034 2.861314 4.086347 17 H 5.238281 3.846785 3.274116 4.628386 5.569475 18 H 4.628390 3.274119 3.846780 5.238280 5.569478 19 H 2.861320 2.192036 3.501880 4.380970 4.086356 20 H 3.446357 3.330806 2.742238 2.569591 3.068914 21 C 2.945748 2.495906 2.931313 3.487771 3.505645 22 H 3.970472 3.470119 3.950906 4.585824 4.599223 23 H 2.569563 2.742220 3.330791 3.446349 3.068896 6 7 8 9 10 6 H 0.000000 7 H 2.362454 0.000000 8 O 4.333097 2.887837 0.000000 9 O 2.887842 4.333098 4.417489 0.000000 10 C 3.960805 3.476262 3.577855 4.420312 0.000000 11 C 3.296780 2.185466 3.208963 4.657206 1.535134 12 C 3.263348 2.733861 4.615118 5.218900 2.450575 13 C 2.733861 3.263339 5.218903 4.615117 2.838236 14 C 2.185464 3.296776 4.657216 3.208959 2.508058 15 H 4.918823 4.330573 4.438459 5.465679 1.119185 16 H 4.201636 2.506038 3.108667 5.561544 2.197939 17 H 4.131535 3.294062 5.278526 6.284188 3.284752 18 H 3.294063 4.131526 6.284189 5.278528 3.847701 19 H 2.506033 4.201631 5.561556 3.108669 3.489188 20 H 4.423270 3.756919 2.940578 4.340427 1.120663 21 C 3.476256 3.960803 4.420328 3.577832 1.525360 22 H 4.330571 4.918828 5.465697 4.438428 2.183036 23 H 3.756899 4.423254 4.340432 2.940536 2.185255 11 12 13 14 15 11 C 0.000000 12 C 1.504360 0.000000 13 C 2.393620 1.344117 0.000000 14 C 2.578881 2.393621 1.504361 0.000000 15 H 2.175005 2.734888 3.251962 3.266506 0.000000 16 H 1.118128 2.192798 3.358469 3.696710 2.510958 17 H 2.255186 1.093141 2.175565 3.445906 3.294527 18 H 3.445905 2.175565 1.093141 2.255186 4.112951 19 H 3.696710 3.358470 2.192799 1.118128 4.170451 20 H 2.179742 3.429905 3.855585 3.271320 1.807426 21 C 2.508059 2.838238 2.450579 1.535133 2.183035 22 H 3.266517 3.251978 2.734905 2.175006 2.303110 23 H 3.271312 3.855582 3.429905 2.179738 2.929295 16 17 18 19 20 16 H 0.000000 17 H 2.477212 0.000000 18 H 4.336960 2.632304 0.000000 19 H 4.814278 4.336961 2.477213 0.000000 20 H 2.533120 4.230842 4.896279 4.186251 0.000000 21 C 3.489190 3.847705 3.284756 2.197937 2.185256 22 H 4.170463 4.112970 3.294544 2.510954 2.929288 23 H 4.186243 4.896278 4.230845 2.533119 2.307296 21 22 23 21 C 0.000000 22 H 1.119185 0.000000 23 H 1.120663 1.807427 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 1.412124 -1.143031 -0.197192 2 6 0 0.088207 -0.774583 -0.825583 3 6 0 0.088210 0.774589 -0.825576 4 6 0 1.412130 1.143029 -0.197187 5 8 0 2.146694 -0.000004 0.133929 6 1 0 0.056609 -1.181221 -1.869608 7 1 0 0.056614 1.181233 -1.869598 8 8 0 1.950266 2.208741 0.053397 9 8 0 1.950248 -2.208748 0.053398 10 6 0 -1.029773 0.762671 1.405912 11 6 0 -1.122985 1.289443 -0.032997 12 6 0 -2.342390 0.672070 -0.661489 13 6 0 -2.342394 -0.672047 -0.661500 14 6 0 -1.122994 -1.289438 -0.033014 15 1 0 -1.898803 1.151541 1.994250 16 1 0 -1.150426 2.407141 -0.047393 17 1 0 -3.132565 1.316169 -1.056100 18 1 0 -3.132573 -1.316134 -1.056120 19 1 0 -1.150445 -2.407137 -0.047424 20 1 0 -0.094733 1.153637 1.884170 21 6 0 -1.029773 -0.762688 1.405901 22 1 0 -1.898794 -1.151569 1.994245 23 1 0 -0.094725 -1.153659 1.884141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960310 0.9027803 0.6742114 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3376712181 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=899243. SCF Done: E(RAM1) = -0.159908179171 A.U. after 11 cycles Convg = 0.3489D-08 -V/T = 0.9966 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 0.000261335 -0.000027605 0.000278793 2 6 -0.000054124 0.000072189 0.000120317 3 6 -0.000055357 -0.000072258 0.000119974 4 6 0.000261210 0.000028223 0.000278396 5 8 -0.000040663 0.000000119 -0.000184340 6 1 0.000005523 0.000037404 -0.000080493 7 1 0.000006004 -0.000037744 -0.000080477 8 8 -0.000019096 0.000024745 -0.000086830 9 8 -0.000019394 -0.000024809 -0.000087066 10 6 -0.000080334 -0.000033338 -0.000063433 11 6 -0.000121058 0.000030357 -0.000027066 12 6 0.000051672 0.000058225 -0.000028491 13 6 0.000051565 -0.000057761 -0.000027333 14 6 -0.000121302 -0.000030501 -0.000028336 15 1 -0.000001064 -0.000002772 -0.000003959 16 1 -0.000007144 -0.000001226 0.000007211 17 1 -0.000005089 0.000003780 0.000006632 18 1 -0.000005139 -0.000003712 0.000006528 19 1 -0.000007118 0.000001179 0.000006983 20 1 -0.000009425 0.000005812 -0.000030227 21 6 -0.000080764 0.000032714 -0.000062907 22 1 -0.000000959 0.000002676 -0.000004119 23 1 -0.000009280 -0.000005698 -0.000029756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278793 RMS 0.000083332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000226103 RMS 0.000047085 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.87D-06 DEPred=-4.97D-06 R= 5.78D-01 SS= 1.41D+00 RLast= 2.12D-02 DXNew= 2.5227D-01 6.3454D-02 Trust test= 5.78D-01 RLast= 2.12D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00423 0.00620 0.00820 0.01058 0.01287 Eigenvalues --- 0.01723 0.01970 0.02033 0.02670 0.03081 Eigenvalues --- 0.03136 0.03570 0.04197 0.04472 0.04710 Eigenvalues --- 0.04931 0.05013 0.05190 0.05201 0.05338 Eigenvalues --- 0.05657 0.06137 0.07616 0.07824 0.07884 Eigenvalues --- 0.07906 0.08045 0.08777 0.09525 0.10613 Eigenvalues --- 0.12387 0.15803 0.15999 0.16005 0.19145 Eigenvalues --- 0.21231 0.24512 0.24714 0.24918 0.24997 Eigenvalues --- 0.26771 0.26820 0.28810 0.29088 0.29856 Eigenvalues --- 0.30054 0.31224 0.31430 0.31481 0.31494 Eigenvalues --- 0.31499 0.31645 0.31651 0.31753 0.31755 Eigenvalues --- 0.34439 0.34453 0.35325 0.42257 0.44573 Eigenvalues --- 0.50476 0.95437 0.95501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.13681751D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53700 0.24605 0.21695 Iteration 1 RMS(Cart)= 0.00071324 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85554 -0.00016 0.00003 -0.00035 -0.00033 2.85522 R2 2.64274 -0.00001 -0.00002 -0.00004 -0.00006 2.64269 R3 2.30525 -0.00003 0.00000 -0.00002 -0.00002 2.30523 R4 2.92751 0.00000 0.00001 0.00015 0.00017 2.92768 R5 2.11813 0.00009 -0.00005 0.00021 0.00016 2.11829 R6 2.90321 -0.00023 0.00002 -0.00051 -0.00049 2.90272 R7 2.85554 -0.00017 0.00003 -0.00035 -0.00033 2.85522 R8 2.11813 0.00009 -0.00005 0.00021 0.00016 2.11829 R9 2.90320 -0.00023 0.00002 -0.00051 -0.00049 2.90272 R10 2.64274 -0.00001 -0.00002 -0.00004 -0.00006 2.64269 R11 2.30525 -0.00003 0.00000 -0.00002 -0.00002 2.30523 R12 2.90098 -0.00010 0.00010 -0.00030 -0.00020 2.90078 R13 2.11495 0.00000 -0.00002 0.00002 -0.00001 2.11495 R14 2.11775 -0.00001 0.00003 -0.00004 -0.00002 2.11773 R15 2.88251 -0.00001 0.00004 0.00002 0.00006 2.88257 R16 2.84283 0.00007 -0.00011 0.00019 0.00008 2.84291 R17 2.11296 0.00000 0.00001 -0.00001 0.00000 2.11295 R18 2.54001 0.00000 -0.00002 -0.00006 -0.00008 2.53993 R19 2.06574 -0.00001 0.00000 -0.00001 -0.00001 2.06572 R20 2.84283 0.00007 -0.00011 0.00019 0.00008 2.84291 R21 2.06574 -0.00001 0.00000 -0.00001 -0.00001 2.06572 R22 2.11296 0.00000 0.00001 -0.00001 0.00000 2.11295 R23 2.90098 -0.00010 0.00010 -0.00030 -0.00020 2.90078 R24 2.11495 0.00000 -0.00002 0.00002 -0.00001 2.11495 R25 2.11775 -0.00001 0.00003 -0.00004 -0.00002 2.11773 A1 1.93839 -0.00002 0.00003 -0.00003 0.00000 1.93839 A2 2.32530 0.00000 -0.00012 0.00007 -0.00005 2.32525 A3 2.01939 0.00002 0.00006 -0.00005 0.00001 2.01939 A4 1.81711 0.00001 -0.00002 0.00000 -0.00002 1.81709 A5 1.90031 0.00004 0.00054 -0.00033 0.00021 1.90052 A6 1.97630 -0.00008 -0.00116 0.00046 -0.00070 1.97560 A7 1.94206 -0.00002 0.00016 0.00006 0.00023 1.94229 A8 1.91253 0.00003 -0.00001 0.00004 0.00004 1.91257 A9 1.91423 0.00002 0.00046 -0.00022 0.00024 1.91446 A10 1.81711 0.00001 -0.00002 0.00000 -0.00002 1.81709 A11 1.94206 -0.00002 0.00016 0.00007 0.00023 1.94229 A12 1.91253 0.00003 0.00000 0.00004 0.00004 1.91257 A13 1.90031 0.00004 0.00054 -0.00033 0.00021 1.90052 A14 1.97630 -0.00008 -0.00116 0.00046 -0.00070 1.97560 A15 1.91423 0.00002 0.00046 -0.00022 0.00023 1.91447 A16 1.93839 -0.00002 0.00003 -0.00003 0.00000 1.93839 A17 2.32530 0.00000 -0.00012 0.00007 -0.00005 2.32525 A18 2.01938 0.00002 0.00006 -0.00005 0.00001 2.01939 A19 1.91355 0.00001 -0.00004 0.00003 -0.00001 1.91354 A20 1.90324 0.00000 0.00006 -0.00001 0.00005 1.90329 A21 1.90812 -0.00002 0.00002 -0.00021 -0.00019 1.90793 A22 1.92105 0.00001 -0.00002 0.00004 0.00002 1.92107 A23 1.87791 0.00001 -0.00004 0.00013 0.00009 1.87800 A24 1.92566 -0.00001 -0.00001 0.00010 0.00009 1.92575 A25 1.92717 0.00001 -0.00002 -0.00004 -0.00006 1.92710 A26 1.89726 -0.00012 -0.00052 -0.00023 -0.00075 1.89651 A27 1.86083 0.00004 0.00041 -0.00005 0.00035 1.86118 A28 1.92592 0.00002 0.00002 0.00000 0.00001 1.92593 A29 1.87548 0.00005 0.00009 0.00020 0.00029 1.87577 A30 1.93539 0.00001 0.00002 -0.00004 -0.00002 1.93537 A31 1.96596 -0.00001 -0.00002 0.00012 0.00010 1.96605 A32 1.99368 -0.00001 0.00002 -0.00001 0.00001 1.99369 A33 2.08855 0.00001 -0.00002 0.00002 -0.00001 2.08854 A34 2.20088 0.00001 0.00000 0.00000 0.00000 2.20088 A35 1.99368 -0.00001 0.00002 -0.00001 0.00001 1.99369 A36 2.20088 0.00001 0.00000 0.00000 0.00000 2.20088 A37 2.08855 0.00001 -0.00002 0.00001 -0.00001 2.08854 A38 1.86083 0.00004 0.00040 -0.00005 0.00035 1.86118 A39 1.92592 0.00002 0.00002 0.00000 0.00001 1.92593 A40 1.89726 -0.00012 -0.00052 -0.00023 -0.00075 1.89651 A41 1.96596 -0.00001 -0.00002 0.00012 0.00009 1.96605 A42 1.87548 0.00005 0.00009 0.00020 0.00029 1.87577 A43 1.93539 0.00001 0.00002 -0.00004 -0.00002 1.93537 A44 1.92105 0.00001 -0.00002 0.00004 0.00002 1.92107 A45 1.92566 -0.00001 -0.00001 0.00010 0.00009 1.92575 A46 1.92716 0.00001 -0.00002 -0.00004 -0.00006 1.92710 A47 1.90325 0.00000 0.00006 -0.00001 0.00005 1.90330 A48 1.90811 -0.00002 0.00002 -0.00021 -0.00019 1.90793 A49 1.87791 0.00001 -0.00004 0.00013 0.00009 1.87800 D1 -0.01215 -0.00004 -0.00072 -0.00046 -0.00118 -0.01333 D2 2.06083 -0.00004 -0.00028 -0.00054 -0.00082 2.06000 D3 -2.08814 -0.00004 -0.00009 -0.00075 -0.00084 -2.08898 D4 -3.13669 0.00005 0.00163 -0.00007 0.00156 -3.13512 D5 -1.06372 0.00005 0.00207 -0.00015 0.00192 -1.06180 D6 1.07050 0.00005 0.00226 -0.00036 0.00190 1.07240 D7 0.02044 0.00007 0.00123 0.00077 0.00199 0.02243 D8 -3.13494 0.00000 -0.00068 0.00045 -0.00023 -3.13516 D9 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 D10 2.04421 0.00004 0.00069 -0.00035 0.00034 2.04456 D11 -2.11899 0.00007 0.00137 -0.00056 0.00081 -2.11818 D12 -2.04421 -0.00004 -0.00072 0.00036 -0.00035 -2.04456 D13 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 D14 2.11999 0.00003 0.00066 -0.00020 0.00046 2.12045 D15 2.11900 -0.00007 -0.00140 0.00057 -0.00083 2.11817 D16 -2.11998 -0.00003 -0.00069 0.00022 -0.00048 -2.12046 D17 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 D18 2.99562 -0.00004 -0.00100 0.00032 -0.00068 2.99494 D19 -1.14734 -0.00001 -0.00076 0.00043 -0.00033 -1.14767 D20 0.97859 -0.00006 -0.00106 0.00023 -0.00083 0.97776 D21 0.97553 -0.00002 -0.00027 0.00002 -0.00025 0.97528 D22 3.11576 0.00001 -0.00003 0.00013 0.00009 3.11585 D23 -1.04150 -0.00004 -0.00033 -0.00007 -0.00040 -1.04190 D24 -1.16112 -0.00002 -0.00077 0.00005 -0.00071 -1.16183 D25 0.97911 0.00001 -0.00053 0.00016 -0.00037 0.97874 D26 3.10504 -0.00004 -0.00083 -0.00004 -0.00087 3.10417 D27 0.01214 0.00004 0.00075 0.00045 0.00119 0.01333 D28 3.13667 -0.00005 -0.00160 0.00005 -0.00155 3.13512 D29 -2.06083 0.00004 0.00031 0.00052 0.00083 -2.06000 D30 1.06371 -0.00005 -0.00203 0.00012 -0.00191 1.06180 D31 2.08813 0.00004 0.00012 0.00074 0.00085 2.08899 D32 -1.07052 -0.00005 -0.00222 0.00034 -0.00189 -1.07241 D33 1.04149 0.00004 0.00035 0.00006 0.00042 1.04190 D34 -0.97554 0.00002 0.00029 -0.00003 0.00026 -0.97528 D35 -3.11576 -0.00001 0.00005 -0.00014 -0.00008 -3.11585 D36 -0.97860 0.00006 0.00108 -0.00024 0.00084 -0.97776 D37 -2.99563 0.00004 0.00102 -0.00033 0.00069 -2.99494 D38 1.14733 0.00001 0.00078 -0.00044 0.00034 1.14767 D39 -3.10505 0.00004 0.00085 0.00003 0.00088 -3.10417 D40 1.16111 0.00002 0.00079 -0.00006 0.00072 1.16183 D41 -0.97911 -0.00001 0.00055 -0.00017 0.00038 -0.97873 D42 -0.02044 -0.00007 -0.00124 -0.00076 -0.00200 -0.02244 D43 3.13495 0.00000 0.00066 -0.00044 0.00022 3.13517 D44 3.12172 -0.00003 -0.00035 -0.00021 -0.00057 3.12115 D45 -1.15394 -0.00002 -0.00009 -0.00029 -0.00038 -1.15432 D46 1.00157 0.00001 -0.00004 -0.00003 -0.00008 1.00149 D47 1.07291 -0.00003 -0.00035 -0.00024 -0.00059 1.07232 D48 3.08044 -0.00002 -0.00009 -0.00031 -0.00040 3.08004 D49 -1.04724 0.00001 -0.00004 -0.00006 -0.00010 -1.04734 D50 -1.04677 -0.00003 -0.00033 -0.00008 -0.00041 -1.04717 D51 0.96076 -0.00002 -0.00007 -0.00015 -0.00022 0.96054 D52 3.11627 0.00001 -0.00002 0.00010 0.00008 3.11635 D53 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D54 -2.10125 0.00000 -0.00007 -0.00006 -0.00013 -2.10138 D55 2.10826 -0.00001 0.00000 -0.00025 -0.00026 2.10800 D56 2.10122 0.00000 0.00005 0.00009 0.00013 2.10136 D57 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D58 -2.07369 -0.00001 0.00005 -0.00018 -0.00012 -2.07382 D59 -2.10828 0.00001 -0.00001 0.00028 0.00026 -2.10802 D60 2.07366 0.00001 -0.00007 0.00020 0.00013 2.07380 D61 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 D62 1.02648 -0.00005 -0.00029 -0.00001 -0.00030 1.02618 D63 -2.12694 -0.00005 -0.00040 0.00002 -0.00038 -2.12732 D64 -1.00513 0.00004 0.00006 0.00019 0.00025 -1.00488 D65 2.12463 0.00004 -0.00005 0.00022 0.00017 2.12480 D66 3.14137 0.00000 -0.00002 0.00003 0.00001 3.14138 D67 -0.01206 0.00000 -0.00012 0.00006 -0.00007 -0.01212 D68 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D69 3.12886 0.00000 -0.00011 0.00004 -0.00008 3.12879 D70 -3.12886 0.00000 0.00011 -0.00003 0.00008 -3.12879 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -1.02649 0.00005 0.00029 0.00001 0.00030 -1.02618 D73 -3.14137 0.00000 0.00002 -0.00002 0.00000 -3.14138 D74 1.00513 -0.00004 -0.00006 -0.00019 -0.00024 1.00488 D75 2.12694 0.00005 0.00040 -0.00002 0.00037 2.12732 D76 0.01206 0.00000 0.00012 -0.00006 0.00006 0.01212 D77 -2.12463 -0.00004 0.00004 -0.00022 -0.00017 -2.12480 D78 1.04678 0.00003 0.00034 0.00006 0.00040 1.04718 D79 -3.12170 0.00003 0.00036 0.00020 0.00056 -3.12114 D80 -1.07289 0.00003 0.00036 0.00022 0.00058 -1.07231 D81 -0.96075 0.00002 0.00008 0.00013 0.00022 -0.96053 D82 1.15395 0.00002 0.00010 0.00027 0.00037 1.15433 D83 -3.08042 0.00002 0.00010 0.00030 0.00040 -3.08002 D84 -3.11626 -0.00001 0.00004 -0.00012 -0.00008 -3.11634 D85 -1.00155 -0.00001 0.00005 0.00002 0.00007 -1.00148 D86 1.04726 -0.00001 0.00005 0.00004 0.00010 1.04735 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002665 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-1.226879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690911 0.573802 -0.002276 2 6 0 0.629094 0.205740 -0.638656 3 6 0 0.629397 -1.343519 -0.638782 4 6 0 -0.690463 -1.712201 -0.002460 5 8 0 -1.423861 -0.569370 0.331794 6 1 0 0.654636 0.612744 -1.682797 7 1 0 0.655093 -1.750341 -1.682990 8 8 0 -1.227426 -2.778039 0.250042 9 8 0 -1.228288 1.639390 0.250402 10 6 0 1.757601 -1.331550 1.586468 11 6 0 1.844625 -1.858167 0.147230 12 6 0 3.060923 -1.240463 -0.487029 13 6 0 3.060660 0.103611 -0.486917 14 6 0 1.844120 0.720733 0.147444 15 1 0 2.629160 -1.720394 2.171065 16 1 0 1.872139 -2.975861 0.132652 17 1 0 3.849362 -1.884362 -0.885399 18 1 0 3.848848 0.747885 -0.885179 19 1 0 1.871199 1.838440 0.133053 20 1 0 0.824598 -1.722678 2.068534 21 6 0 1.757298 0.193843 1.586594 22 1 0 2.628695 0.582937 2.171264 23 1 0 0.824134 0.584519 2.068716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510915 0.000000 3 C 2.413395 1.549260 0.000000 4 C 2.286004 2.413396 1.510915 0.000000 5 O 1.398449 2.399415 2.399415 1.398449 0.000000 6 H 2.153175 1.120952 2.217559 3.168311 3.126678 7 H 3.168307 2.217558 1.120953 2.153174 3.126675 8 O 3.403874 3.624830 2.509113 1.219875 2.218894 9 O 1.219875 2.509112 3.624829 3.403874 2.218894 10 C 3.485640 2.930523 2.494940 2.943231 3.503830 11 C 3.516500 2.520882 1.536052 2.543695 3.518246 12 C 4.195570 2.833423 2.438436 3.811856 4.608050 13 C 3.811856 2.438435 2.833424 4.195569 4.608049 14 C 2.543696 1.536053 2.520881 3.516498 3.518245 15 H 4.583625 3.950289 3.469341 3.967893 4.597255 16 H 4.380359 3.501808 2.191816 2.860424 4.085887 17 H 5.237992 3.847016 3.274371 4.628092 5.569348 18 H 4.628092 3.274371 3.847017 5.237992 5.569348 19 H 2.860425 2.191818 3.501809 4.380357 4.085886 20 H 3.443667 3.329549 2.740698 2.566035 3.066260 21 C 2.943231 2.494939 2.930519 3.485632 3.503825 22 H 3.967890 3.469342 3.950289 4.583618 4.597246 23 H 2.566025 2.740689 3.329535 3.443646 3.066242 6 7 8 9 10 6 H 0.000000 7 H 2.363085 0.000000 8 O 4.333063 2.887327 0.000000 9 O 2.887328 4.333059 4.417429 0.000000 10 C 3.960417 3.475668 3.576137 4.418947 0.000000 11 C 3.297040 2.185479 3.208462 4.656860 1.535026 12 C 3.264116 2.734651 4.614905 5.218687 2.450783 13 C 2.734647 3.264120 5.218687 4.614904 2.838410 14 C 2.185478 3.297042 4.656858 3.208461 2.508015 15 H 4.918793 4.330309 4.436462 5.464156 1.119182 16 H 4.201935 2.505925 3.108089 5.561210 2.197830 17 H 4.132512 3.295067 5.278414 6.284060 3.284995 18 H 3.295063 4.132518 6.284060 5.278412 3.847908 19 H 2.505926 4.201937 5.561209 3.108088 3.489148 20 H 4.422167 3.755454 2.937941 4.338600 1.120653 21 C 3.475667 3.960415 4.418940 3.576135 1.525392 22 H 4.330310 4.918797 5.464149 4.436454 2.183129 23 H 3.755446 4.422154 4.338579 2.937934 2.185233 11 12 13 14 15 11 C 0.000000 12 C 1.504402 0.000000 13 C 2.393629 1.344074 0.000000 14 C 2.578901 2.393628 1.504401 0.000000 15 H 2.174945 2.735364 3.252392 3.266562 0.000000 16 H 1.118127 2.192901 3.358510 3.696730 2.510857 17 H 2.255212 1.093133 2.175517 3.445908 3.295110 18 H 3.445908 2.175517 1.093133 2.255211 4.113473 19 H 3.696730 3.358510 2.192901 1.118127 4.170527 20 H 2.179500 3.429954 3.855598 3.271127 1.807474 21 C 2.508015 2.838413 2.450784 1.535026 2.183129 22 H 3.266569 3.252404 2.735374 2.174947 2.303331 23 H 3.271120 3.855596 3.429954 2.179499 2.929372 16 17 18 19 20 16 H 0.000000 17 H 2.477339 0.000000 18 H 4.337008 2.632247 0.000000 19 H 4.814301 4.337007 2.477337 0.000000 20 H 2.532873 4.230964 4.896344 4.186051 0.000000 21 C 3.489148 3.847911 3.284997 2.197830 2.185234 22 H 4.170534 4.113488 3.295121 2.510855 2.929365 23 H 4.186044 4.896343 4.230967 2.532875 2.307197 21 22 23 21 C 0.000000 22 H 1.119181 0.000000 23 H 1.120654 1.807474 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 1.411270 -1.143001 -0.196774 2 6 0 0.087819 -0.774631 -0.825778 3 6 0 0.087818 0.774629 -0.825779 4 6 0 1.411267 1.143003 -0.196772 5 8 0 2.146287 0.000001 0.133309 6 1 0 0.056396 -1.181545 -1.869793 7 1 0 0.056398 1.181540 -1.869796 8 8 0 1.949831 2.208716 0.052827 9 8 0 1.949835 -2.208713 0.052828 10 6 0 -1.028004 0.762698 1.405706 11 6 0 -1.122922 1.289449 -0.032984 12 6 0 -2.342847 0.672033 -0.660523 13 6 0 -2.342846 -0.672040 -0.660520 14 6 0 -1.122919 -1.289451 -0.032979 15 1 0 -1.896225 1.151665 1.995169 16 1 0 -1.150300 2.407150 -0.047319 17 1 0 -3.133362 1.316118 -1.054453 18 1 0 -3.133360 -1.316129 -1.054447 19 1 0 -1.150295 -2.407151 -0.047309 20 1 0 -0.092260 1.153606 1.882611 21 6 0 -1.027997 -0.762694 1.405709 22 1 0 -1.896208 -1.151666 1.995181 23 1 0 -0.092244 -1.153591 1.882606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962200 0.9031772 0.6743851 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3760039761 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=899243. SCF Done: E(RAM1) = -0.159909367108 A.U. after 10 cycles Convg = 0.5981D-08 -V/T = 0.9966 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 0.000000187 0.000000096 -0.000004779 2 6 -0.000014647 0.000015305 -0.000021000 3 6 -0.000015188 -0.000015179 -0.000021204 4 6 -0.000000170 0.000000260 -0.000005431 5 8 -0.000035482 -0.000000062 0.000013818 6 1 -0.000008052 -0.000003785 -0.000029211 7 1 -0.000007915 0.000003673 -0.000029121 8 8 -0.000009818 -0.000019046 0.000013314 9 8 -0.000009978 0.000018921 0.000013072 10 6 0.000012539 -0.000003159 0.000043393 11 6 0.000032302 0.000000041 -0.000035494 12 6 0.000006880 -0.000006247 0.000008646 13 6 0.000006954 0.000006090 0.000008747 14 6 0.000031692 0.000000007 -0.000035661 15 1 -0.000003080 0.000008868 0.000006218 16 1 0.000016566 -0.000010360 -0.000000697 17 1 -0.000004945 -0.000002891 0.000002669 18 1 -0.000004907 0.000002877 0.000002640 19 1 0.000016447 0.000010352 -0.000000700 20 1 -0.000009403 -0.000000307 0.000010532 21 6 0.000012142 0.000003066 0.000043574 22 1 -0.000002926 -0.000008810 0.000006090 23 1 -0.000009198 0.000000289 0.000010586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043574 RMS 0.000015659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059955 RMS 0.000012176 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-06 DEPred=-1.23D-06 R= 9.68D-01 SS= 1.41D+00 RLast= 6.93D-03 DXNew= 2.5227D-01 2.0801D-02 Trust test= 9.68D-01 RLast= 6.93D-03 DXMaxT set to 1.50D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00423 0.00620 0.00820 0.01052 0.01288 Eigenvalues --- 0.01723 0.01970 0.02008 0.02720 0.03137 Eigenvalues --- 0.03173 0.03571 0.04197 0.04473 0.04751 Eigenvalues --- 0.04971 0.05013 0.05199 0.05210 0.05356 Eigenvalues --- 0.05657 0.06228 0.07617 0.07874 0.07885 Eigenvalues --- 0.07907 0.08109 0.08815 0.09391 0.10615 Eigenvalues --- 0.12165 0.15797 0.16001 0.16004 0.19146 Eigenvalues --- 0.21340 0.24502 0.24712 0.24897 0.24996 Eigenvalues --- 0.26770 0.26823 0.28811 0.29006 0.29856 Eigenvalues --- 0.30365 0.30849 0.31336 0.31481 0.31482 Eigenvalues --- 0.31494 0.31650 0.31651 0.31742 0.31753 Eigenvalues --- 0.34451 0.34453 0.39321 0.44022 0.44573 Eigenvalues --- 0.50574 0.95437 0.95819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.41827130D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74218 0.12025 0.06277 0.07480 Iteration 1 RMS(Cart)= 0.00013570 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85522 0.00003 0.00009 -0.00002 0.00007 2.85529 R2 2.64269 0.00003 0.00001 0.00003 0.00003 2.64272 R3 2.30523 0.00002 0.00001 0.00001 0.00002 2.30525 R4 2.92768 0.00002 -0.00004 0.00012 0.00008 2.92776 R5 2.11829 0.00003 -0.00006 0.00012 0.00006 2.11836 R6 2.90272 0.00006 0.00013 0.00002 0.00015 2.90287 R7 2.85522 0.00003 0.00009 -0.00002 0.00007 2.85529 R8 2.11829 0.00003 -0.00006 0.00012 0.00006 2.11836 R9 2.90272 0.00006 0.00013 0.00002 0.00015 2.90287 R10 2.64269 0.00003 0.00001 0.00003 0.00003 2.64272 R11 2.30523 0.00002 0.00001 0.00001 0.00002 2.30525 R12 2.90078 0.00006 0.00008 0.00008 0.00016 2.90094 R13 2.11495 0.00000 -0.00001 0.00000 -0.00001 2.11494 R14 2.11773 0.00001 0.00001 0.00002 0.00003 2.11776 R15 2.88257 0.00000 0.00000 0.00002 0.00002 2.88260 R16 2.84291 0.00000 -0.00006 0.00003 -0.00003 2.84288 R17 2.11295 0.00001 0.00000 0.00002 0.00003 2.11298 R18 2.53993 0.00001 0.00001 -0.00002 -0.00001 2.53992 R19 2.06572 0.00000 0.00000 -0.00001 -0.00001 2.06572 R20 2.84291 0.00000 -0.00006 0.00003 -0.00002 2.84288 R21 2.06572 0.00000 0.00000 -0.00001 -0.00001 2.06572 R22 2.11295 0.00001 0.00000 0.00002 0.00003 2.11298 R23 2.90078 0.00006 0.00008 0.00008 0.00016 2.90094 R24 2.11495 0.00000 -0.00001 0.00000 -0.00001 2.11494 R25 2.11773 0.00001 0.00001 0.00002 0.00003 2.11776 A1 1.93839 0.00000 0.00001 0.00001 0.00002 1.93842 A2 2.32525 0.00000 -0.00003 0.00002 0.00000 2.32525 A3 2.01939 0.00000 0.00002 -0.00004 -0.00002 2.01938 A4 1.81709 0.00000 0.00000 -0.00001 -0.00002 1.81707 A5 1.90052 0.00000 0.00012 -0.00006 0.00005 1.90058 A6 1.97560 0.00000 -0.00019 0.00009 -0.00011 1.97549 A7 1.94229 -0.00001 0.00000 -0.00004 -0.00004 1.94224 A8 1.91257 -0.00001 -0.00001 -0.00003 -0.00004 1.91253 A9 1.91446 0.00001 0.00009 0.00006 0.00014 1.91461 A10 1.81709 0.00000 0.00000 -0.00001 -0.00002 1.81707 A11 1.94229 -0.00001 0.00000 -0.00004 -0.00004 1.94224 A12 1.91257 -0.00001 -0.00001 -0.00003 -0.00004 1.91253 A13 1.90052 0.00000 0.00012 -0.00006 0.00005 1.90058 A14 1.97560 0.00000 -0.00019 0.00009 -0.00011 1.97549 A15 1.91447 0.00001 0.00009 0.00006 0.00014 1.91461 A16 1.93839 0.00000 0.00001 0.00001 0.00002 1.93842 A17 2.32525 0.00000 -0.00003 0.00002 0.00000 2.32525 A18 2.01939 0.00000 0.00002 -0.00004 -0.00002 2.01938 A19 1.91354 0.00000 -0.00001 -0.00001 -0.00002 1.91352 A20 1.90329 0.00001 0.00001 0.00007 0.00007 1.90337 A21 1.90793 0.00000 0.00005 -0.00001 0.00005 1.90798 A22 1.92107 0.00000 -0.00001 -0.00002 -0.00003 1.92104 A23 1.87800 0.00000 -0.00003 0.00003 -0.00001 1.87799 A24 1.92575 -0.00001 -0.00002 -0.00003 -0.00005 1.92570 A25 1.92710 0.00000 0.00001 -0.00003 -0.00002 1.92708 A26 1.89651 0.00000 0.00002 -0.00006 -0.00004 1.89647 A27 1.86118 0.00001 0.00004 0.00008 0.00012 1.86130 A28 1.92593 0.00000 0.00000 0.00006 0.00006 1.92599 A29 1.87577 0.00000 -0.00004 0.00004 -0.00001 1.87576 A30 1.93537 0.00000 0.00001 -0.00003 -0.00001 1.93536 A31 1.96605 0.00000 -0.00003 -0.00008 -0.00011 1.96594 A32 1.99369 0.00000 0.00000 -0.00001 0.00000 1.99369 A33 2.08854 -0.00001 -0.00001 -0.00002 -0.00003 2.08852 A34 2.20088 0.00000 0.00000 0.00003 0.00003 2.20091 A35 1.99369 0.00000 0.00000 -0.00001 0.00000 1.99369 A36 2.20088 0.00000 0.00000 0.00003 0.00003 2.20091 A37 2.08854 -0.00001 -0.00001 -0.00002 -0.00003 2.08852 A38 1.86118 0.00001 0.00004 0.00008 0.00012 1.86130 A39 1.92593 0.00000 0.00000 0.00006 0.00006 1.92599 A40 1.89651 0.00000 0.00002 -0.00006 -0.00004 1.89647 A41 1.96605 0.00000 -0.00003 -0.00008 -0.00011 1.96594 A42 1.87577 0.00000 -0.00004 0.00004 -0.00001 1.87576 A43 1.93537 0.00000 0.00001 -0.00003 -0.00001 1.93536 A44 1.92107 0.00000 -0.00001 -0.00002 -0.00003 1.92104 A45 1.92575 -0.00001 -0.00002 -0.00003 -0.00005 1.92570 A46 1.92710 0.00000 0.00001 -0.00003 -0.00002 1.92708 A47 1.90330 0.00001 0.00001 0.00006 0.00007 1.90337 A48 1.90793 0.00000 0.00005 -0.00001 0.00005 1.90798 A49 1.87800 0.00000 -0.00003 0.00002 -0.00001 1.87799 D1 -0.01333 0.00000 0.00013 -0.00018 -0.00006 -0.01338 D2 2.06000 -0.00001 0.00018 -0.00027 -0.00009 2.05991 D3 -2.08898 0.00001 0.00024 -0.00019 0.00006 -2.08893 D4 -3.13512 0.00000 0.00001 -0.00020 -0.00019 -3.13531 D5 -1.06180 -0.00001 0.00006 -0.00029 -0.00022 -1.06202 D6 1.07240 0.00000 0.00013 -0.00020 -0.00007 1.07233 D7 0.02243 0.00000 -0.00021 0.00030 0.00009 0.02253 D8 -3.13516 0.00000 -0.00012 0.00032 0.00020 -3.13496 D9 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D10 2.04456 0.00000 0.00013 -0.00010 0.00004 2.04459 D11 -2.11818 0.00000 0.00023 -0.00007 0.00016 -2.11802 D12 -2.04456 0.00000 -0.00014 0.00011 -0.00003 -2.04459 D13 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D14 2.12045 0.00000 0.00010 0.00003 0.00012 2.12057 D15 2.11817 0.00000 -0.00024 0.00008 -0.00015 2.11802 D16 -2.12046 0.00000 -0.00010 -0.00002 -0.00012 -2.12058 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.99494 -0.00001 -0.00015 -0.00001 -0.00016 2.99479 D19 -1.14767 -0.00001 -0.00016 -0.00003 -0.00019 -1.14786 D20 0.97776 -0.00001 -0.00013 -0.00006 -0.00019 0.97757 D21 0.97528 -0.00001 -0.00002 -0.00003 -0.00005 0.97523 D22 3.11585 -0.00001 -0.00003 -0.00005 -0.00008 3.11577 D23 -1.04190 -0.00001 -0.00001 -0.00008 -0.00009 -1.04199 D24 -1.16183 0.00000 -0.00007 0.00001 -0.00006 -1.16189 D25 0.97874 0.00000 -0.00008 -0.00001 -0.00009 0.97865 D26 3.10417 0.00000 -0.00005 -0.00004 -0.00010 3.10408 D27 0.01333 0.00000 -0.00012 0.00018 0.00005 0.01338 D28 3.13512 0.00000 0.00000 0.00020 0.00020 3.13532 D29 -2.06000 0.00001 -0.00017 0.00026 0.00009 -2.05991 D30 1.06180 0.00001 -0.00005 0.00029 0.00024 1.06203 D31 2.08899 -0.00001 -0.00024 0.00018 -0.00006 2.08893 D32 -1.07241 0.00000 -0.00012 0.00020 0.00009 -1.07232 D33 1.04190 0.00001 0.00001 0.00007 0.00008 1.04199 D34 -0.97528 0.00001 0.00003 0.00002 0.00005 -0.97523 D35 -3.11585 0.00001 0.00004 0.00004 0.00008 -3.11577 D36 -0.97776 0.00001 0.00013 0.00006 0.00019 -0.97757 D37 -2.99494 0.00001 0.00015 0.00001 0.00016 -2.99478 D38 1.14767 0.00001 0.00016 0.00003 0.00019 1.14786 D39 -3.10417 0.00000 0.00006 0.00004 0.00009 -3.10408 D40 1.16183 0.00000 0.00007 -0.00001 0.00006 1.16189 D41 -0.97873 0.00000 0.00008 0.00001 0.00009 -0.97865 D42 -0.02244 0.00000 0.00021 -0.00030 -0.00009 -0.02253 D43 3.13517 0.00000 0.00011 -0.00032 -0.00021 3.13496 D44 3.12115 0.00000 0.00003 -0.00008 -0.00005 3.12110 D45 -1.15432 0.00001 0.00007 0.00000 0.00006 -1.15425 D46 1.00149 0.00000 0.00001 -0.00010 -0.00009 1.00140 D47 1.07232 -0.00001 0.00003 -0.00014 -0.00011 1.07221 D48 3.08004 0.00000 0.00007 -0.00006 0.00001 3.08004 D49 -1.04734 -0.00001 0.00001 -0.00016 -0.00015 -1.04749 D50 -1.04717 -0.00001 0.00000 -0.00009 -0.00009 -1.04727 D51 0.96054 0.00000 0.00003 -0.00001 0.00002 0.96056 D52 3.11635 -0.00001 -0.00003 -0.00010 -0.00013 3.11622 D53 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D54 -2.10138 0.00000 0.00001 -0.00004 -0.00003 -2.10141 D55 2.10800 0.00000 0.00006 -0.00003 0.00003 2.10803 D56 2.10136 0.00000 -0.00002 0.00005 0.00004 2.10140 D57 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D58 -2.07382 0.00001 0.00005 0.00001 0.00006 -2.07375 D59 -2.10802 0.00000 -0.00007 0.00005 -0.00002 -2.10804 D60 2.07380 -0.00001 -0.00005 0.00000 -0.00005 2.07374 D61 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D62 1.02618 0.00000 -0.00002 -0.00001 -0.00003 1.02615 D63 -2.12732 0.00000 -0.00003 -0.00001 -0.00004 -2.12736 D64 -1.00488 -0.00001 -0.00004 0.00000 -0.00004 -1.00493 D65 2.12480 -0.00001 -0.00006 0.00000 -0.00005 2.12475 D66 3.14138 0.00000 -0.00001 0.00006 0.00005 3.14143 D67 -0.01212 0.00000 -0.00002 0.00007 0.00004 -0.01208 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 3.12879 0.00000 -0.00002 0.00001 -0.00001 3.12878 D70 -3.12879 0.00000 0.00002 -0.00001 0.00001 -3.12878 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -1.02618 0.00000 0.00002 0.00001 0.00003 -1.02615 D73 -3.14138 0.00000 0.00001 -0.00006 -0.00005 -3.14143 D74 1.00488 0.00001 0.00004 0.00000 0.00004 1.00493 D75 2.12732 0.00000 0.00003 0.00001 0.00004 2.12736 D76 0.01212 0.00000 0.00002 -0.00006 -0.00004 0.01208 D77 -2.12480 0.00001 0.00006 0.00000 0.00005 -2.12475 D78 1.04718 0.00001 0.00001 0.00008 0.00009 1.04727 D79 -3.12114 0.00000 -0.00002 0.00007 0.00005 -3.12110 D80 -1.07231 0.00001 -0.00003 0.00013 0.00010 -1.07221 D81 -0.96053 0.00000 -0.00003 0.00000 -0.00003 -0.96056 D82 1.15433 -0.00001 -0.00006 -0.00001 -0.00007 1.15426 D83 -3.08002 0.00000 -0.00007 0.00005 -0.00001 -3.08004 D84 -3.11634 0.00001 0.00003 0.00010 0.00013 -3.11621 D85 -1.00148 0.00000 0.00000 0.00009 0.00009 -1.00139 D86 1.04735 0.00001 -0.00001 0.00015 0.00014 1.04750 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-5.113721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3984 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2199 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,6) 1.121 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5361 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5109 -DE/DX = 0.0 ! ! R8 R(3,7) 1.121 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5361 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.3984 -DE/DX = 0.0 ! ! R11 R(4,8) 1.2199 -DE/DX = 0.0 ! ! R12 R(10,11) 1.535 -DE/DX = 0.0001 ! ! R13 R(10,15) 1.1192 -DE/DX = 0.0 ! ! R14 R(10,20) 1.1207 -DE/DX = 0.0 ! ! R15 R(10,21) 1.5254 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5044 -DE/DX = 0.0 ! ! R17 R(11,16) 1.1181 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3441 -DE/DX = 0.0 ! ! R19 R(12,17) 1.0931 -DE/DX = 0.0 ! ! R20 R(13,14) 1.5044 -DE/DX = 0.0 ! ! R21 R(13,18) 1.0931 -DE/DX = 0.0 ! ! R22 R(14,19) 1.1181 -DE/DX = 0.0 ! ! R23 R(14,21) 1.535 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1192 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1207 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.0617 -DE/DX = 0.0 ! ! A2 A(2,1,9) 133.227 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.7028 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.1114 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.892 -DE/DX = 0.0 ! ! A6 A(1,2,14) 113.1934 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.285 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.5821 -DE/DX = 0.0 ! ! A9 A(6,2,14) 109.6907 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.1114 -DE/DX = 0.0 ! ! A11 A(2,3,7) 111.2849 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.5822 -DE/DX = 0.0 ! ! A13 A(4,3,7) 108.8919 -DE/DX = 0.0 ! ! A14 A(4,3,11) 113.1934 -DE/DX = 0.0 ! ! A15 A(7,3,11) 109.6908 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.0617 -DE/DX = 0.0 ! ! A17 A(3,4,8) 133.2271 -DE/DX = 0.0 ! ! A18 A(5,4,8) 115.7027 -DE/DX = 0.0 ! ! A19 A(1,5,4) 109.6379 -DE/DX = 0.0 ! ! A20 A(11,10,15) 109.0507 -DE/DX = 0.0 ! ! A21 A(11,10,20) 109.3164 -DE/DX = 0.0 ! ! A22 A(11,10,21) 110.0693 -DE/DX = 0.0 ! ! A23 A(15,10,20) 107.6014 -DE/DX = 0.0 ! ! A24 A(15,10,21) 110.3374 -DE/DX = 0.0 ! ! A25 A(20,10,21) 110.415 -DE/DX = 0.0 ! ! A26 A(3,11,10) 108.6619 -DE/DX = 0.0 ! ! A27 A(3,11,12) 106.6379 -DE/DX = 0.0 ! ! A28 A(3,11,16) 110.3475 -DE/DX = 0.0 ! ! A29 A(10,11,12) 107.4736 -DE/DX = 0.0 ! ! A30 A(10,11,16) 110.8887 -DE/DX = 0.0 ! ! A31 A(12,11,16) 112.6466 -DE/DX = 0.0 ! ! A32 A(11,12,13) 114.2302 -DE/DX = 0.0 ! ! A33 A(11,12,17) 119.6647 -DE/DX = 0.0 ! ! A34 A(13,12,17) 126.1011 -DE/DX = 0.0 ! ! A35 A(12,13,14) 114.2303 -DE/DX = 0.0 ! ! A36 A(12,13,18) 126.1011 -DE/DX = 0.0 ! ! A37 A(14,13,18) 119.6647 -DE/DX = 0.0 ! ! A38 A(2,14,13) 106.6378 -DE/DX = 0.0 ! ! A39 A(2,14,19) 110.3475 -DE/DX = 0.0 ! ! A40 A(2,14,21) 108.6618 -DE/DX = 0.0 ! ! A41 A(13,14,19) 112.6466 -DE/DX = 0.0 ! ! A42 A(13,14,21) 107.4737 -DE/DX = 0.0 ! ! A43 A(19,14,21) 110.8887 -DE/DX = 0.0 ! ! A44 A(10,21,14) 110.0693 -DE/DX = 0.0 ! ! A45 A(10,21,22) 110.3374 -DE/DX = 0.0 ! ! A46 A(10,21,23) 110.4149 -DE/DX = 0.0 ! ! A47 A(14,21,22) 109.0509 -DE/DX = 0.0 ! ! A48 A(14,21,23) 109.3162 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.6013 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.7635 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 118.0294 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) -119.6899 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -179.6294 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) -60.8365 -DE/DX = 0.0 ! ! D6 D(9,1,2,14) 61.4442 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 1.2854 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) -179.6317 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 117.1444 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -121.3625 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -117.1448 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) -0.0003 -DE/DX = 0.0 ! ! D14 D(6,2,3,11) 121.4928 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 121.3622 -DE/DX = 0.0 ! ! D16 D(14,2,3,7) -121.4932 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) -0.0001 -DE/DX = 0.0 ! ! D18 D(1,2,14,13) 171.5977 -DE/DX = 0.0 ! ! D19 D(1,2,14,19) -65.7568 -DE/DX = 0.0 ! ! D20 D(1,2,14,21) 56.0218 -DE/DX = 0.0 ! ! D21 D(3,2,14,13) 55.8795 -DE/DX = 0.0 ! ! D22 D(3,2,14,19) 178.5249 -DE/DX = 0.0 ! ! D23 D(3,2,14,21) -59.6965 -DE/DX = 0.0 ! ! D24 D(6,2,14,13) -66.568 -DE/DX = 0.0 ! ! D25 D(6,2,14,19) 56.0775 -DE/DX = 0.0 ! ! D26 D(6,2,14,21) 177.8561 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.7637 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) 179.6292 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) -118.0291 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 60.8364 -DE/DX = 0.0 ! ! D31 D(11,3,4,5) 119.6901 -DE/DX = 0.0 ! ! D32 D(11,3,4,8) -61.4444 -DE/DX = 0.0 ! ! D33 D(2,3,11,10) 59.6966 -DE/DX = 0.0 ! ! D34 D(2,3,11,12) -55.8793 -DE/DX = 0.0 ! ! D35 D(2,3,11,16) -178.5248 -DE/DX = 0.0 ! ! D36 D(4,3,11,10) -56.0217 -DE/DX = 0.0 ! ! D37 D(4,3,11,12) -171.5975 -DE/DX = 0.0 ! ! D38 D(4,3,11,16) 65.7569 -DE/DX = 0.0 ! ! D39 D(7,3,11,10) -177.856 -DE/DX = 0.0 ! ! D40 D(7,3,11,12) 66.5682 -DE/DX = 0.0 ! ! D41 D(7,3,11,16) -56.0774 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -1.2854 -DE/DX = 0.0 ! ! D43 D(8,4,5,1) 179.632 -DE/DX = 0.0 ! ! D44 D(15,10,11,3) 178.829 -DE/DX = 0.0 ! ! D45 D(15,10,11,12) -66.1374 -DE/DX = 0.0 ! ! D46 D(15,10,11,16) 57.3812 -DE/DX = 0.0 ! ! D47 D(20,10,11,3) 61.4395 -DE/DX = 0.0 ! ! D48 D(20,10,11,12) 176.473 -DE/DX = 0.0 ! ! D49 D(20,10,11,16) -60.0084 -DE/DX = 0.0 ! ! D50 D(21,10,11,3) -59.9986 -DE/DX = 0.0 ! ! D51 D(21,10,11,12) 55.0349 -DE/DX = 0.0 ! ! D52 D(21,10,11,16) 178.5535 -DE/DX = 0.0 ! ! D53 D(11,10,21,14) -0.0004 -DE/DX = 0.0 ! ! D54 D(11,10,21,22) -120.4 -DE/DX = 0.0 ! ! D55 D(11,10,21,23) 120.7798 -DE/DX = 0.0 ! ! D56 D(15,10,21,14) 120.399 -DE/DX = 0.0 ! ! D57 D(15,10,21,22) -0.0006 -DE/DX = 0.0 ! ! D58 D(15,10,21,23) -118.8209 -DE/DX = 0.0 ! ! D59 D(20,10,21,14) -120.7807 -DE/DX = 0.0 ! ! D60 D(20,10,21,22) 118.8197 -DE/DX = 0.0 ! ! D61 D(20,10,21,23) -0.0005 -DE/DX = 0.0 ! ! D62 D(3,11,12,13) 58.796 -DE/DX = 0.0 ! ! D63 D(3,11,12,17) -121.8863 -DE/DX = 0.0 ! ! D64 D(10,11,12,13) -57.5757 -DE/DX = 0.0 ! ! D65 D(10,11,12,17) 121.7421 -DE/DX = 0.0 ! ! D66 D(16,11,12,13) 179.9877 -DE/DX = 0.0 ! ! D67 D(16,11,12,17) -0.6946 -DE/DX = 0.0 ! ! D68 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D69 D(11,12,13,18) 179.2662 -DE/DX = 0.0 ! ! D70 D(17,12,13,14) -179.2663 -DE/DX = 0.0 ! ! D71 D(17,12,13,18) 0.0 -DE/DX = 0.0 ! ! D72 D(12,13,14,2) -58.796 -DE/DX = 0.0 ! ! D73 D(12,13,14,19) -179.9877 -DE/DX = 0.0 ! ! D74 D(12,13,14,21) 57.5756 -DE/DX = 0.0 ! ! D75 D(18,13,14,2) 121.8863 -DE/DX = 0.0 ! ! D76 D(18,13,14,19) 0.6946 -DE/DX = 0.0 ! ! D77 D(18,13,14,21) -121.7422 -DE/DX = 0.0 ! ! D78 D(2,14,21,10) 59.9991 -DE/DX = 0.0 ! ! D79 D(2,14,21,22) -178.8284 -DE/DX = 0.0 ! ! D80 D(2,14,21,23) -61.4388 -DE/DX = 0.0 ! ! D81 D(13,14,21,10) -55.0344 -DE/DX = 0.0 ! ! D82 D(13,14,21,22) 66.1381 -DE/DX = 0.0 ! ! D83 D(13,14,21,23) -176.4724 -DE/DX = 0.0 ! ! D84 D(19,14,21,10) -178.5531 -DE/DX = 0.0 ! ! D85 D(19,14,21,22) -57.3806 -DE/DX = 0.0 ! ! D86 D(19,14,21,23) 60.009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690911 0.573802 -0.002276 2 6 0 0.629094 0.205740 -0.638656 3 6 0 0.629397 -1.343519 -0.638782 4 6 0 -0.690463 -1.712201 -0.002460 5 8 0 -1.423861 -0.569370 0.331794 6 1 0 0.654636 0.612744 -1.682797 7 1 0 0.655093 -1.750341 -1.682990 8 8 0 -1.227426 -2.778039 0.250042 9 8 0 -1.228288 1.639390 0.250402 10 6 0 1.757601 -1.331550 1.586468 11 6 0 1.844625 -1.858167 0.147230 12 6 0 3.060923 -1.240463 -0.487029 13 6 0 3.060660 0.103611 -0.486917 14 6 0 1.844120 0.720733 0.147444 15 1 0 2.629160 -1.720394 2.171065 16 1 0 1.872139 -2.975861 0.132652 17 1 0 3.849362 -1.884362 -0.885399 18 1 0 3.848848 0.747885 -0.885179 19 1 0 1.871199 1.838440 0.133053 20 1 0 0.824598 -1.722678 2.068534 21 6 0 1.757298 0.193843 1.586594 22 1 0 2.628695 0.582937 2.171264 23 1 0 0.824134 0.584519 2.068716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510915 0.000000 3 C 2.413395 1.549260 0.000000 4 C 2.286004 2.413396 1.510915 0.000000 5 O 1.398449 2.399415 2.399415 1.398449 0.000000 6 H 2.153175 1.120952 2.217559 3.168311 3.126678 7 H 3.168307 2.217558 1.120953 2.153174 3.126675 8 O 3.403874 3.624830 2.509113 1.219875 2.218894 9 O 1.219875 2.509112 3.624829 3.403874 2.218894 10 C 3.485640 2.930523 2.494940 2.943231 3.503830 11 C 3.516500 2.520882 1.536052 2.543695 3.518246 12 C 4.195570 2.833423 2.438436 3.811856 4.608050 13 C 3.811856 2.438435 2.833424 4.195569 4.608049 14 C 2.543696 1.536053 2.520881 3.516498 3.518245 15 H 4.583625 3.950289 3.469341 3.967893 4.597255 16 H 4.380359 3.501808 2.191816 2.860424 4.085887 17 H 5.237992 3.847016 3.274371 4.628092 5.569348 18 H 4.628092 3.274371 3.847017 5.237992 5.569348 19 H 2.860425 2.191818 3.501809 4.380357 4.085886 20 H 3.443667 3.329549 2.740698 2.566035 3.066260 21 C 2.943231 2.494939 2.930519 3.485632 3.503825 22 H 3.967890 3.469342 3.950289 4.583618 4.597246 23 H 2.566025 2.740689 3.329535 3.443646 3.066242 6 7 8 9 10 6 H 0.000000 7 H 2.363085 0.000000 8 O 4.333063 2.887327 0.000000 9 O 2.887328 4.333059 4.417429 0.000000 10 C 3.960417 3.475668 3.576137 4.418947 0.000000 11 C 3.297040 2.185479 3.208462 4.656860 1.535026 12 C 3.264116 2.734651 4.614905 5.218687 2.450783 13 C 2.734647 3.264120 5.218687 4.614904 2.838410 14 C 2.185478 3.297042 4.656858 3.208461 2.508015 15 H 4.918793 4.330309 4.436462 5.464156 1.119182 16 H 4.201935 2.505925 3.108089 5.561210 2.197830 17 H 4.132512 3.295067 5.278414 6.284060 3.284995 18 H 3.295063 4.132518 6.284060 5.278412 3.847908 19 H 2.505926 4.201937 5.561209 3.108088 3.489148 20 H 4.422167 3.755454 2.937941 4.338600 1.120653 21 C 3.475667 3.960415 4.418940 3.576135 1.525392 22 H 4.330310 4.918797 5.464149 4.436454 2.183129 23 H 3.755446 4.422154 4.338579 2.937934 2.185233 11 12 13 14 15 11 C 0.000000 12 C 1.504402 0.000000 13 C 2.393629 1.344074 0.000000 14 C 2.578901 2.393628 1.504401 0.000000 15 H 2.174945 2.735364 3.252392 3.266562 0.000000 16 H 1.118127 2.192901 3.358510 3.696730 2.510857 17 H 2.255212 1.093133 2.175517 3.445908 3.295110 18 H 3.445908 2.175517 1.093133 2.255211 4.113473 19 H 3.696730 3.358510 2.192901 1.118127 4.170527 20 H 2.179500 3.429954 3.855598 3.271127 1.807474 21 C 2.508015 2.838413 2.450784 1.535026 2.183129 22 H 3.266569 3.252404 2.735374 2.174947 2.303331 23 H 3.271120 3.855596 3.429954 2.179499 2.929372 16 17 18 19 20 16 H 0.000000 17 H 2.477339 0.000000 18 H 4.337008 2.632247 0.000000 19 H 4.814301 4.337007 2.477337 0.000000 20 H 2.532873 4.230964 4.896344 4.186051 0.000000 21 C 3.489148 3.847911 3.284997 2.197830 2.185234 22 H 4.170534 4.113488 3.295121 2.510855 2.929365 23 H 4.186044 4.896343 4.230967 2.532875 2.307197 21 22 23 21 C 0.000000 22 H 1.119181 0.000000 23 H 1.120654 1.807474 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 1.411270 -1.143001 -0.196774 2 6 0 0.087819 -0.774631 -0.825778 3 6 0 0.087818 0.774629 -0.825779 4 6 0 1.411267 1.143003 -0.196772 5 8 0 2.146287 0.000001 0.133309 6 1 0 0.056396 -1.181545 -1.869793 7 1 0 0.056398 1.181540 -1.869796 8 8 0 1.949831 2.208716 0.052827 9 8 0 1.949835 -2.208713 0.052828 10 6 0 -1.028004 0.762698 1.405706 11 6 0 -1.122922 1.289449 -0.032984 12 6 0 -2.342847 0.672033 -0.660523 13 6 0 -2.342846 -0.672040 -0.660520 14 6 0 -1.122919 -1.289451 -0.032979 15 1 0 -1.896225 1.151665 1.995169 16 1 0 -1.150300 2.407150 -0.047319 17 1 0 -3.133362 1.316118 -1.054453 18 1 0 -3.133360 -1.316129 -1.054447 19 1 0 -1.150295 -2.407151 -0.047309 20 1 0 -0.092260 1.153606 1.882611 21 6 0 -1.027997 -0.762694 1.405709 22 1 0 -1.896208 -1.151666 1.995181 23 1 0 -0.092244 -1.153591 1.882606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962200 0.9031772 0.6743851 ********************************************************************** 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 -- -1.59345 -1.48295 -1.45387 -1.37370 -1.21543 Alpha occ. eigenvalues -- -1.21102 -1.17973 -0.97502 -0.90161 -0.87240 Alpha occ. eigenvalues -- -0.84117 -0.79482 -0.69156 -0.68125 -0.66653 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59975 -0.58577 -0.56733 Alpha occ. eigenvalues -- -0.55268 -0.54985 -0.53139 -0.51673 -0.51228 Alpha occ. eigenvalues -- -0.50697 -0.48910 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09106 0.10257 0.11278 0.12026 Alpha virt. eigenvalues -- 0.12498 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14483 0.14961 0.15744 0.16063 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19313 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.694765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136913 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.694765 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.249341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857642 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857642 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.254955 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254955 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164485 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066972 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163550 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.163550 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.066972 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901350 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.877486 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854440 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854440 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.877486 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902770 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.164485 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901350 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902770 Mulliken atomic charges: 1 1 C 0.305235 2 C -0.136913 3 C -0.136913 4 C 0.305235 5 O -0.249341 6 H 0.142358 7 H 0.142358 8 O -0.254955 9 O -0.254955 10 C -0.164485 11 C -0.066972 12 C -0.163550 13 C -0.163550 14 C -0.066972 15 H 0.098650 16 H 0.122514 17 H 0.145560 18 H 0.145560 19 H 0.122514 20 H 0.097230 21 C -0.164485 22 H 0.098650 23 H 0.097230 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305235 2 C 0.005444 3 C 0.005445 4 C 0.305235 5 O -0.249341 8 O -0.254955 9 O -0.254955 10 C 0.031395 11 C 0.055541 12 C -0.017990 13 C -0.017990 14 C 0.055542 21 C 0.031395 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9904 Y= 0.0000 Z= -1.6543 Tot= 5.2574 N-N= 4.753760039761D+02 E-N=-8.523617013180D+02 KE=-4.740268477766D+01 1|1|UNPC-CHWS-269|FOpt|RAM1|ZDO|C10H10O3|LL4010|07-Dec-2012|0||# opt a m1 geom=connectivity||Title Card Required||0,1|C,-0.6909112938,0.57380 24487,-0.0022759466|C,0.6290943939,0.2057403088,-0.6386557118|C,0.6293 970343,-1.3435191995,-0.6387821694|C,-0.6904634725,-1.712201426,-0.002 4597478|O,-1.4238605397,-0.5693698333,0.3317936008|H,0.6546362449,0.61 27441375,-1.6827965067|H,0.6550930321,-1.7503407204,-1.6829904185|O,-1 .2274256031,-2.7780392555,0.2500422426|O,-1.2282883201,1.6393896094,0. 2504017269|C,1.7576014133,-1.3315497559,1.5864681139|C,1.8446245843,-1 .8581672224,0.1472298621|C,3.0609229907,-1.2404631307,-0.4870292419|C, 3.0606602186,0.1036107641,-0.486916982|C,1.8441204149,0.7207333042,0.1 474442713|H,2.6291601231,-1.7203938565,2.1710645247|H,1.8721394184,-2. 9758607338,0.1326524977|H,3.849362153,-1.8843622483,-0.8853988242|H,3. 8488475102,0.7478847692,-0.8851787781|H,1.8711989479,1.8384398826,0.13 30527789|H,0.8245980499,-1.7226782719,2.068533847|C,1.7572979341,0.193 8426177,1.5865943666|H,2.6286954948,0.5829368635,2.1712640191|H,0.8241 337008,0.5845189884,2.0687164755||Version=EM64W-G09RevC.01|State=1-A|H F=-0.1599094|RMSD=5.981e-009|RMSF=1.566e-005|Dipole=1.9597281,0.000435 5,-0.6617476|PG=C01 [X(C10H10O3)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 16:00:20 2012.