Entering Link 1 = C:\G09W\l1.exe PID= 3528. 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 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\ Malaeic\nummer 2\diels_alder_nummer2_mal_321G_HF_Freeze2.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; ------------------------------------- diels alder NUMER2 mal 321G HF freze2 ------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.56111 0.35119 0.5592 C 1.50779 1.3155 -0.0633 C 0.81214 -1.55766 -0.24393 C 2.15262 -1.19685 0.50348 H 3.49488 0.47123 0.02175 H 2.74331 0.62395 1.59118 H 2.95044 -1.72335 -0.0057 H 2.1133 -1.5799 1.51609 C 1.09569 0.67442 -1.38815 H 1.04417 1.28579 -2.26897 C 0.76418 -0.61606 -1.45767 H 0.45905 -1.02968 -2.40018 H 0.74135 -2.60106 -0.50246 H 1.66276 2.37485 -0.01558 C -0.39304 1.20097 1.12384 H -0.34718 1.58895 2.12838 C -0.841 -0.74478 1.13395 H -0.86847 -1.16356 2.12237 C -2.14779 -0.65587 0.41581 C -1.59115 1.66208 0.35206 O -2.44759 0.62738 0.02268 O -2.89439 -1.55432 0.171 O -1.83823 2.77363 -0.00525 The following ModRedundant input section has been read: B 3 17 F B 2 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5578 estimate D2E/DX2 ! ! R2 R(1,4) 1.602 estimate D2E/DX2 ! ! R3 R(1,5) 1.0841 estimate D2E/DX2 ! ! R4 R(1,6) 1.0829 estimate D2E/DX2 ! ! R5 R(2,9) 1.5284 estimate D2E/DX2 ! ! R6 R(2,14) 1.0717 estimate D2E/DX2 ! ! R7 R(2,15) 2.244 Frozen ! ! R8 R(2,16) 2.8843 estimate D2E/DX2 ! ! R9 R(3,4) 1.5766 estimate D2E/DX2 ! ! R10 R(3,11) 1.5369 estimate D2E/DX2 ! ! R11 R(3,13) 1.0773 estimate D2E/DX2 ! ! R12 R(3,17) 2.3005 Frozen ! ! R13 R(4,7) 1.083 estimate D2E/DX2 ! ! R14 R(4,8) 1.0833 estimate D2E/DX2 ! ! R15 R(9,10) 1.0734 estimate D2E/DX2 ! ! R16 R(9,11) 1.3342 estimate D2E/DX2 ! ! R17 R(11,12) 1.0736 estimate D2E/DX2 ! ! R18 R(14,15) 2.6273 estimate D2E/DX2 ! ! R19 R(15,16) 1.0778 estimate D2E/DX2 ! ! R20 R(15,17) 1.9967 estimate D2E/DX2 ! ! R21 R(15,20) 1.4979 estimate D2E/DX2 ! ! R22 R(17,18) 1.0738 estimate D2E/DX2 ! ! R23 R(17,19) 1.4938 estimate D2E/DX2 ! ! R24 R(19,21) 1.3752 estimate D2E/DX2 ! ! R25 R(19,22) 1.1935 estimate D2E/DX2 ! ! R26 R(20,21) 1.383 estimate D2E/DX2 ! ! R27 R(20,23) 1.1934 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.321 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.4057 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.7948 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.0231 estimate D2E/DX2 ! ! A5 A(4,1,6) 108.6302 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4376 estimate D2E/DX2 ! ! A7 A(1,2,9) 105.607 estimate D2E/DX2 ! ! A8 A(1,2,14) 119.7563 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.2536 estimate D2E/DX2 ! ! A10 A(1,2,16) 100.9467 estimate D2E/DX2 ! ! A11 A(9,2,14) 119.4856 estimate D2E/DX2 ! ! A12 A(9,2,15) 102.0498 estimate D2E/DX2 ! ! A13 A(9,2,16) 121.6697 estimate D2E/DX2 ! ! A14 A(14,2,16) 88.02 estimate D2E/DX2 ! ! A15 A(4,3,11) 105.112 estimate D2E/DX2 ! ! A16 A(4,3,13) 113.0346 estimate D2E/DX2 ! ! A17 A(4,3,17) 104.2513 estimate D2E/DX2 ! ! A18 A(11,3,13) 113.6919 estimate D2E/DX2 ! ! A19 A(11,3,17) 103.5386 estimate D2E/DX2 ! ! A20 A(13,3,17) 116.025 estimate D2E/DX2 ! ! A21 A(1,4,3) 117.0282 estimate D2E/DX2 ! ! A22 A(1,4,7) 107.3536 estimate D2E/DX2 ! ! A23 A(1,4,8) 108.5672 estimate D2E/DX2 ! ! A24 A(3,4,7) 106.9892 estimate D2E/DX2 ! ! A25 A(3,4,8) 109.3494 estimate D2E/DX2 ! ! A26 A(7,4,8) 107.1154 estimate D2E/DX2 ! ! A27 A(2,9,10) 119.0333 estimate D2E/DX2 ! ! A28 A(2,9,11) 121.1892 estimate D2E/DX2 ! ! A29 A(10,9,11) 119.749 estimate D2E/DX2 ! ! A30 A(3,11,9) 122.9348 estimate D2E/DX2 ! ! A31 A(3,11,12) 117.7848 estimate D2E/DX2 ! ! A32 A(9,11,12) 119.2768 estimate D2E/DX2 ! ! A33 A(2,15,17) 104.0317 estimate D2E/DX2 ! ! A34 A(2,15,20) 112.9077 estimate D2E/DX2 ! ! A35 A(14,15,16) 102.1264 estimate D2E/DX2 ! ! A36 A(14,15,17) 127.8182 estimate D2E/DX2 ! ! A37 A(14,15,20) 105.3597 estimate D2E/DX2 ! ! A38 A(16,15,17) 110.8305 estimate D2E/DX2 ! ! A39 A(16,15,20) 113.7923 estimate D2E/DX2 ! ! A40 A(17,15,20) 97.0738 estimate D2E/DX2 ! ! A41 A(3,17,15) 100.3748 estimate D2E/DX2 ! ! A42 A(3,17,18) 115.588 estimate D2E/DX2 ! ! A43 A(3,17,19) 111.207 estimate D2E/DX2 ! ! A44 A(15,17,18) 112.982 estimate D2E/DX2 ! ! A45 A(15,17,19) 97.8068 estimate D2E/DX2 ! ! A46 A(18,17,19) 116.3179 estimate D2E/DX2 ! ! A47 A(17,19,21) 112.5625 estimate D2E/DX2 ! ! A48 A(17,19,22) 126.9444 estimate D2E/DX2 ! ! A49 A(21,19,22) 120.4923 estimate D2E/DX2 ! ! A50 A(15,20,21) 112.8131 estimate D2E/DX2 ! ! A51 A(15,20,23) 127.3424 estimate D2E/DX2 ! ! A52 A(21,20,23) 119.8237 estimate D2E/DX2 ! ! A53 A(19,21,20) 119.6742 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -45.5123 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 176.0392 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 63.5844 estimate D2E/DX2 ! ! D4 D(4,1,2,16) 82.023 estimate D2E/DX2 ! ! D5 D(5,1,2,9) 75.0341 estimate D2E/DX2 ! ! D6 D(5,1,2,14) -63.4145 estimate D2E/DX2 ! ! D7 D(5,1,2,15) -175.8692 estimate D2E/DX2 ! ! D8 D(5,1,2,16) -157.4306 estimate D2E/DX2 ! ! D9 D(6,1,2,9) -167.8736 estimate D2E/DX2 ! ! D10 D(6,1,2,14) 53.6779 estimate D2E/DX2 ! ! D11 D(6,1,2,15) -58.7769 estimate D2E/DX2 ! ! D12 D(6,1,2,16) -40.3383 estimate D2E/DX2 ! ! D13 D(2,1,4,3) 3.9483 estimate D2E/DX2 ! ! D14 D(2,1,4,7) 124.152 estimate D2E/DX2 ! ! D15 D(2,1,4,8) -120.366 estimate D2E/DX2 ! ! D16 D(5,1,4,3) -116.8105 estimate D2E/DX2 ! ! D17 D(5,1,4,7) 3.3933 estimate D2E/DX2 ! ! D18 D(5,1,4,8) 118.8753 estimate D2E/DX2 ! ! D19 D(6,1,4,3) 126.9423 estimate D2E/DX2 ! ! D20 D(6,1,4,7) -112.854 estimate D2E/DX2 ! ! D21 D(6,1,4,8) 2.628 estimate D2E/DX2 ! ! D22 D(1,2,9,10) -133.7499 estimate D2E/DX2 ! ! D23 D(1,2,9,11) 48.195 estimate D2E/DX2 ! ! D24 D(14,2,9,10) 4.8347 estimate D2E/DX2 ! ! D25 D(14,2,9,11) -173.2204 estimate D2E/DX2 ! ! D26 D(15,2,9,10) 112.0631 estimate D2E/DX2 ! ! D27 D(15,2,9,11) -65.992 estimate D2E/DX2 ! ! D28 D(16,2,9,10) 112.423 estimate D2E/DX2 ! ! D29 D(16,2,9,11) -65.6321 estimate D2E/DX2 ! ! D30 D(1,2,15,17) -54.3744 estimate D2E/DX2 ! ! D31 D(1,2,15,20) -158.4623 estimate D2E/DX2 ! ! D32 D(9,2,15,17) 57.0921 estimate D2E/DX2 ! ! D33 D(9,2,15,20) -46.9958 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 38.2802 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -82.1162 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 162.1979 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 162.8279 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 42.4314 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -73.2545 estimate D2E/DX2 ! ! D40 D(17,3,4,1) -70.3086 estimate D2E/DX2 ! ! D41 D(17,3,4,7) 169.2949 estimate D2E/DX2 ! ! D42 D(17,3,4,8) 53.609 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -42.3254 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 136.9843 estimate D2E/DX2 ! ! D45 D(13,3,11,9) -166.4574 estimate D2E/DX2 ! ! D46 D(13,3,11,12) 12.8523 estimate D2E/DX2 ! ! D47 D(17,3,11,9) 66.78 estimate D2E/DX2 ! ! D48 D(17,3,11,12) -113.9103 estimate D2E/DX2 ! ! D49 D(4,3,17,15) 61.4466 estimate D2E/DX2 ! ! D50 D(4,3,17,18) -60.408 estimate D2E/DX2 ! ! D51 D(4,3,17,19) 164.1063 estimate D2E/DX2 ! ! D52 D(11,3,17,15) -48.2983 estimate D2E/DX2 ! ! D53 D(11,3,17,18) -170.1529 estimate D2E/DX2 ! ! D54 D(11,3,17,19) 54.3614 estimate D2E/DX2 ! ! D55 D(13,3,17,15) -173.574 estimate D2E/DX2 ! ! D56 D(13,3,17,18) 64.5714 estimate D2E/DX2 ! ! D57 D(13,3,17,19) -70.9143 estimate D2E/DX2 ! ! D58 D(2,9,11,3) -2.0098 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 178.6903 estimate D2E/DX2 ! ! D60 D(10,9,11,3) 179.9488 estimate D2E/DX2 ! ! D61 D(10,9,11,12) 0.649 estimate D2E/DX2 ! ! D62 D(2,15,17,3) -4.6195 estimate D2E/DX2 ! ! D63 D(2,15,17,18) 119.062 estimate D2E/DX2 ! ! D64 D(2,15,17,19) -117.9661 estimate D2E/DX2 ! ! D65 D(14,15,17,3) -4.5487 estimate D2E/DX2 ! ! D66 D(14,15,17,18) 119.1329 estimate D2E/DX2 ! ! D67 D(14,15,17,19) -117.8953 estimate D2E/DX2 ! ! D68 D(16,15,17,3) -129.9879 estimate D2E/DX2 ! ! D69 D(16,15,17,18) -6.3064 estimate D2E/DX2 ! ! D70 D(16,15,17,19) 116.6654 estimate D2E/DX2 ! ! D71 D(20,15,17,3) 111.1855 estimate D2E/DX2 ! ! D72 D(20,15,17,18) -125.133 estimate D2E/DX2 ! ! D73 D(20,15,17,19) -2.1611 estimate D2E/DX2 ! ! D74 D(2,15,20,21) 109.6729 estimate D2E/DX2 ! ! D75 D(2,15,20,23) -68.6458 estimate D2E/DX2 ! ! D76 D(14,15,20,21) 133.5918 estimate D2E/DX2 ! ! D77 D(14,15,20,23) -44.7269 estimate D2E/DX2 ! ! D78 D(16,15,20,21) -115.3576 estimate D2E/DX2 ! ! D79 D(16,15,20,23) 66.3237 estimate D2E/DX2 ! ! D80 D(17,15,20,21) 1.1505 estimate D2E/DX2 ! ! D81 D(17,15,20,23) -177.1681 estimate D2E/DX2 ! ! D82 D(3,17,19,21) -101.8212 estimate D2E/DX2 ! ! D83 D(3,17,19,22) 77.8558 estimate D2E/DX2 ! ! D84 D(15,17,19,21) 2.5482 estimate D2E/DX2 ! ! D85 D(15,17,19,22) -177.7747 estimate D2E/DX2 ! ! D86 D(18,17,19,21) 123.0445 estimate D2E/DX2 ! ! D87 D(18,17,19,22) -57.2785 estimate D2E/DX2 ! ! D88 D(17,19,21,20) -2.3393 estimate D2E/DX2 ! ! D89 D(22,19,21,20) 177.9602 estimate D2E/DX2 ! ! D90 D(15,20,21,19) 0.3984 estimate D2E/DX2 ! ! D91 D(23,20,21,19) 178.8577 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561114 0.351188 0.559200 2 6 0 1.507793 1.315503 -0.063300 3 6 0 0.812138 -1.557659 -0.243930 4 6 0 2.152620 -1.196853 0.503482 5 1 0 3.494880 0.471232 0.021745 6 1 0 2.743306 0.623954 1.591181 7 1 0 2.950436 -1.723348 -0.005701 8 1 0 2.113296 -1.579902 1.516086 9 6 0 1.095690 0.674417 -1.388147 10 1 0 1.044166 1.285789 -2.268966 11 6 0 0.764177 -0.616057 -1.457667 12 1 0 0.459047 -1.029679 -2.400176 13 1 0 0.741354 -2.601057 -0.502463 14 1 0 1.662765 2.374855 -0.015579 15 6 0 -0.393043 1.200970 1.123836 16 1 0 -0.347185 1.588952 2.128380 17 6 0 -0.841000 -0.744778 1.133949 18 1 0 -0.868472 -1.163557 2.122372 19 6 0 -2.147791 -0.655871 0.415810 20 6 0 -1.591150 1.662083 0.352056 21 8 0 -2.447588 0.627380 0.022682 22 8 0 -2.894394 -1.554320 0.171001 23 8 0 -1.838229 2.773633 -0.005254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557849 0.000000 3 C 2.710651 2.961692 0.000000 4 C 1.601999 2.654990 1.576609 0.000000 5 H 1.084060 2.160680 3.374030 2.194593 0.000000 6 H 1.082857 2.177622 3.443323 2.201667 1.746801 7 H 2.185037 3.364394 2.157898 1.083039 2.261273 8 H 2.201199 3.353276 2.188872 1.083347 2.889460 9 C 2.458476 1.528411 2.524241 2.863042 2.790195 10 H 3.342624 2.254062 3.498543 3.883123 3.452080 11 C 2.869198 2.495626 1.536903 2.472085 3.290531 12 H 3.883734 3.472857 2.247851 3.365615 4.163498 13 H 3.626900 4.014939 1.077279 2.230557 4.158805 14 H 2.287494 1.071690 4.029934 3.642318 2.642313 15 C 3.125378 2.244012 3.306551 3.551732 4.106466 16 H 3.528822 2.884299 4.107681 4.080444 4.522020 17 C 3.620201 3.345891 2.300476 3.092511 4.638483 18 H 4.062021 4.070570 2.929019 3.427668 5.111165 19 C 4.817521 4.180808 3.163804 4.335191 5.767614 20 C 4.359203 3.145805 4.061740 4.712989 5.234017 21 O 5.044921 4.015713 3.933356 4.972013 5.944519 22 O 5.791738 5.260231 3.729686 5.070570 6.704324 23 O 5.053817 3.650394 5.083454 5.652473 5.808944 6 7 8 9 10 6 H 0.000000 7 H 2.846535 0.000000 8 H 2.293367 1.742761 0.000000 9 C 3.404934 3.331744 3.814714 0.000000 10 H 4.269173 4.220325 4.866399 1.073440 0.000000 11 C 3.840579 2.848513 3.404750 1.334187 2.086533 12 H 4.887051 3.524444 4.286769 2.081696 2.391856 13 H 4.334957 2.428413 2.645661 3.411557 4.280164 14 H 2.610536 4.295749 4.264865 2.257655 2.578077 15 C 3.223049 4.583268 3.764153 2.967093 3.685630 16 H 3.281911 5.138087 4.058386 3.909504 4.622166 17 C 3.863901 4.078160 3.093755 3.482219 4.388266 18 H 4.064763 4.407507 3.071134 4.422649 5.379715 19 C 5.190594 5.225810 4.496810 3.942599 4.600723 20 C 4.626084 5.675838 5.058493 3.350060 3.735806 21 O 5.422691 5.887732 5.282425 3.814114 4.228179 22 O 6.208498 5.849943 5.185255 4.828973 5.434327 23 O 5.306617 6.569182 6.073079 3.863546 3.955537 11 12 13 14 15 11 C 0.000000 12 H 1.073551 0.000000 13 H 2.202989 2.479968 0.000000 14 H 3.439859 4.327365 5.083872 0.000000 15 C 3.362277 4.256820 4.288020 2.627284 0.000000 16 H 4.353955 5.292925 5.065809 3.042056 1.077842 17 C 3.051169 3.776418 2.937254 4.162014 1.996673 18 H 3.972654 4.715259 3.398191 4.847510 2.610383 19 C 3.462811 3.855530 3.601962 4.887916 2.651093 20 C 3.743339 4.361614 4.934080 3.351293 1.497908 21 O 3.748734 4.130934 4.568143 4.466557 2.400562 22 O 4.113154 4.258141 3.842899 6.020044 3.841390 23 O 4.513538 5.047605 5.982371 3.523647 2.415921 16 17 18 19 20 16 H 0.000000 17 C 2.584384 0.000000 18 H 2.801443 1.073830 0.000000 19 C 3.348776 1.493764 2.192432 0.000000 20 C 2.169822 2.639519 3.411822 2.384706 0.000000 21 O 3.125744 2.387228 3.179586 1.375195 1.382962 22 O 4.494415 2.408123 2.839878 1.193549 3.475122 23 O 2.859909 3.830335 4.579158 3.469095 1.193424 21 22 23 21 O 0.000000 22 O 2.231916 0.000000 23 O 2.231255 4.458445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653856 0.642987 -0.692539 2 6 0 -1.503163 1.430179 0.002534 3 6 0 -1.330119 -1.513436 0.279669 4 6 0 -2.524232 -0.949919 -0.581864 5 1 0 -3.592835 0.935580 -0.236585 6 1 0 -2.703242 0.914112 -1.739741 7 1 0 -3.438982 -1.318116 -0.133937 8 1 0 -2.470788 -1.362009 -1.582347 9 6 0 -1.314973 0.765157 1.365754 10 1 0 -1.229320 1.382957 2.239401 11 6 0 -1.217610 -0.560538 1.480252 12 1 0 -1.064671 -0.993871 2.450481 13 1 0 -1.461222 -2.546015 0.557378 14 1 0 -1.468803 2.498697 -0.072363 15 6 0 0.438113 0.959855 -1.020126 16 1 0 0.540253 1.321940 -2.030178 17 6 0 0.543151 -1.033328 -0.966343 18 1 0 0.576865 -1.477914 -1.943235 19 6 0 1.784083 -1.148971 -0.142907 20 6 0 1.632246 1.230852 -0.157378 21 8 0 2.268316 0.074650 0.256380 22 8 0 2.342574 -2.154566 0.175567 23 8 0 2.037972 2.293369 0.204155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1728683 0.7059713 0.5463490 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 772.6940257627 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.450208765 A.U. after 17 cycles Convg = 0.4792D-08 -V/T = 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.51205 -20.45509 -20.45270 -11.34160 -11.33973 Alpha occ. eigenvalues -- -11.27359 -11.27007 -11.25341 -11.24849 -11.21345 Alpha occ. eigenvalues -- -11.21252 -11.21197 -11.21050 -1.48917 -1.42447 Alpha occ. eigenvalues -- -1.36817 -1.14894 -1.03883 -1.02676 -1.01333 Alpha occ. eigenvalues -- -0.95287 -0.86812 -0.85194 -0.84552 -0.72715 Alpha occ. eigenvalues -- -0.71749 -0.71189 -0.66763 -0.66256 -0.65713 Alpha occ. eigenvalues -- -0.64752 -0.61311 -0.59920 -0.59198 -0.57840 Alpha occ. eigenvalues -- -0.56339 -0.55476 -0.53761 -0.51291 -0.50603 Alpha occ. eigenvalues -- -0.47624 -0.45379 -0.44168 -0.43309 -0.40153 Alpha occ. eigenvalues -- -0.36151 -0.33756 Alpha virt. eigenvalues -- 0.05944 0.08991 0.16573 0.19182 0.22982 Alpha virt. eigenvalues -- 0.24028 0.25713 0.26729 0.27677 0.30052 Alpha virt. eigenvalues -- 0.31082 0.31385 0.32728 0.35070 0.35773 Alpha virt. eigenvalues -- 0.36378 0.37870 0.39420 0.39827 0.40772 Alpha virt. eigenvalues -- 0.46252 0.47269 0.48189 0.56996 0.60801 Alpha virt. eigenvalues -- 0.60866 0.61567 0.68551 0.82438 0.83536 Alpha virt. eigenvalues -- 0.86304 0.92108 0.92708 0.93286 0.95272 Alpha virt. eigenvalues -- 0.97362 0.98992 1.00275 1.00788 1.02459 Alpha virt. eigenvalues -- 1.03023 1.03631 1.08445 1.09121 1.11323 Alpha virt. eigenvalues -- 1.12263 1.14599 1.16232 1.17191 1.17911 Alpha virt. eigenvalues -- 1.20242 1.24582 1.26770 1.28639 1.30108 Alpha virt. eigenvalues -- 1.30489 1.31514 1.32564 1.33884 1.35443 Alpha virt. eigenvalues -- 1.37508 1.38971 1.39975 1.41834 1.45456 Alpha virt. eigenvalues -- 1.49983 1.56821 1.57951 1.68649 1.71022 Alpha virt. eigenvalues -- 1.79228 1.81907 1.83018 1.90569 1.90732 Alpha virt. eigenvalues -- 1.93793 1.99437 2.00604 2.00707 2.03297 Alpha virt. eigenvalues -- 2.10520 2.15377 2.22493 2.27219 2.47358 Alpha virt. eigenvalues -- 2.57817 2.94371 3.53581 3.58548 3.79647 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447425 0.268274 -0.040816 0.245261 0.375049 0.382464 2 C 0.268274 5.210496 -0.008191 -0.049087 -0.044970 -0.038547 3 C -0.040816 -0.008191 5.221545 0.268201 0.001895 0.001583 4 C 0.245261 -0.049087 0.268201 5.442834 -0.040938 -0.036869 5 H 0.375049 -0.044970 0.001895 -0.040938 0.490002 -0.023975 6 H 0.382464 -0.038547 0.001583 -0.036869 -0.023975 0.473565 7 H -0.042952 0.002362 -0.046244 0.373577 -0.003628 0.001886 8 H -0.038457 0.001665 -0.037924 0.382803 0.002021 -0.002366 9 C -0.119765 0.320542 -0.081072 -0.000678 -0.000954 0.004583 10 H 0.001865 -0.026225 0.001662 0.000083 -0.000049 -0.000025 11 C -0.000156 -0.088742 0.315370 -0.112660 0.001225 -0.000061 12 H 0.000038 0.001856 -0.028027 0.002297 -0.000005 0.000001 13 H 0.001916 -0.000066 0.383149 -0.038022 -0.000036 -0.000025 14 H -0.028447 0.385669 -0.000032 0.001607 -0.000385 -0.000994 15 C -0.013771 0.231523 -0.006472 -0.001704 0.000979 -0.000673 16 H 0.000075 -0.004608 0.000187 -0.000001 -0.000006 0.000148 17 C -0.000741 -0.006128 0.230991 -0.016788 -0.000002 0.000250 18 H -0.000002 0.000204 -0.003769 0.000038 0.000000 -0.000018 19 C -0.000004 0.000276 -0.007273 0.000065 0.000000 0.000000 20 C 0.000101 -0.007888 0.000345 -0.000009 -0.000005 0.000003 21 O -0.000001 0.000236 0.000165 -0.000002 0.000000 0.000000 22 O 0.000000 -0.000001 -0.000507 0.000001 0.000000 0.000000 23 O 0.000002 -0.000404 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.042952 -0.038457 -0.119765 0.001865 -0.000156 0.000038 2 C 0.002362 0.001665 0.320542 -0.026225 -0.088742 0.001856 3 C -0.046244 -0.037924 -0.081072 0.001662 0.315370 -0.028027 4 C 0.373577 0.382803 -0.000678 0.000083 -0.112660 0.002297 5 H -0.003628 0.002021 -0.000954 -0.000049 0.001225 -0.000005 6 H 0.001886 -0.002366 0.004583 -0.000025 -0.000061 0.000001 7 H 0.502139 -0.024907 0.000939 -0.000007 0.000566 -0.000102 8 H -0.024907 0.475544 -0.000053 0.000000 0.004366 -0.000027 9 C 0.000939 -0.000053 5.309722 0.397826 0.501645 -0.042042 10 H -0.000007 0.000000 0.397826 0.404379 -0.039221 -0.001553 11 C 0.000566 0.004366 0.501645 -0.039221 5.303484 0.399473 12 H -0.000102 -0.000027 -0.042042 -0.001553 0.399473 0.413230 13 H -0.000437 -0.000566 0.002696 -0.000023 -0.041728 -0.001395 14 H -0.000024 -0.000027 -0.031214 -0.000880 0.002056 -0.000020 15 C 0.000022 0.000410 -0.024837 0.000925 -0.008112 -0.000018 16 H 0.000000 -0.000023 0.000176 -0.000002 0.000064 0.000000 17 C 0.001004 -0.001617 -0.005221 -0.000045 -0.019023 0.000594 18 H -0.000006 0.000303 0.000033 0.000000 0.000127 -0.000001 19 C -0.000004 0.000006 0.000611 0.000006 -0.000372 -0.000042 20 C 0.000000 0.000000 -0.000866 -0.000069 0.000892 0.000003 21 O 0.000000 0.000000 -0.000121 0.000000 0.000048 0.000001 22 O 0.000000 0.000000 0.000006 0.000000 -0.000033 -0.000006 23 O 0.000000 0.000000 -0.000065 -0.000019 0.000016 0.000000 13 14 15 16 17 18 1 C 0.001916 -0.028447 -0.013771 0.000075 -0.000741 -0.000002 2 C -0.000066 0.385669 0.231523 -0.004608 -0.006128 0.000204 3 C 0.383149 -0.000032 -0.006472 0.000187 0.230991 -0.003769 4 C -0.038022 0.001607 -0.001704 -0.000001 -0.016788 0.000038 5 H -0.000036 -0.000385 0.000979 -0.000006 -0.000002 0.000000 6 H -0.000025 -0.000994 -0.000673 0.000148 0.000250 -0.000018 7 H -0.000437 -0.000024 0.000022 0.000000 0.001004 -0.000006 8 H -0.000566 -0.000027 0.000410 -0.000023 -0.001617 0.000303 9 C 0.002696 -0.031214 -0.024837 0.000176 -0.005221 0.000033 10 H -0.000023 -0.000880 0.000925 -0.000002 -0.000045 0.000000 11 C -0.041728 0.002056 -0.008112 0.000064 -0.019023 0.000127 12 H -0.001395 -0.000020 -0.000018 0.000000 0.000594 -0.000001 13 H 0.446728 0.000000 0.000092 -0.000001 -0.006189 0.000082 14 H 0.000000 0.418474 -0.015768 0.000247 0.000135 -0.000002 15 C 0.000092 -0.015768 5.634281 0.363711 0.270909 -0.015521 16 H -0.000001 0.000247 0.363711 0.451649 -0.016241 0.000695 17 C -0.006189 0.000135 0.270909 -0.016241 5.597652 0.363989 18 H 0.000082 -0.000002 -0.015521 0.000695 0.363989 0.444305 19 C 0.000084 -0.000004 -0.027434 0.001428 0.144586 -0.043397 20 C -0.000002 0.000432 0.139162 -0.047149 -0.029030 0.001291 21 O -0.000001 0.000000 -0.095126 0.001880 -0.095715 0.001840 22 O 0.000057 0.000000 0.000816 -0.000002 -0.084247 0.000735 23 O 0.000000 0.000235 -0.082789 0.000741 0.000801 -0.000002 19 20 21 22 23 1 C -0.000004 0.000101 -0.000001 0.000000 0.000002 2 C 0.000276 -0.007888 0.000236 -0.000001 -0.000404 3 C -0.007273 0.000345 0.000165 -0.000507 0.000000 4 C 0.000065 -0.000009 -0.000002 0.000001 0.000000 5 H 0.000000 -0.000005 0.000000 0.000000 0.000000 6 H 0.000000 0.000003 0.000000 0.000000 0.000000 7 H -0.000004 0.000000 0.000000 0.000000 0.000000 8 H 0.000006 0.000000 0.000000 0.000000 0.000000 9 C 0.000611 -0.000866 -0.000121 0.000006 -0.000065 10 H 0.000006 -0.000069 0.000000 0.000000 -0.000019 11 C -0.000372 0.000892 0.000048 -0.000033 0.000016 12 H -0.000042 0.000003 0.000001 -0.000006 0.000000 13 H 0.000084 -0.000002 -0.000001 0.000057 0.000000 14 H -0.000004 0.000432 0.000000 0.000000 0.000235 15 C -0.027434 0.139162 -0.095126 0.000816 -0.082789 16 H 0.001428 -0.047149 0.001880 -0.000002 0.000741 17 C 0.144586 -0.029030 -0.095715 -0.084247 0.000801 18 H -0.043397 0.001291 0.001840 0.000735 -0.000002 19 C 4.413303 -0.053943 0.181830 0.554626 -0.000644 20 C -0.053943 4.422606 0.184488 -0.000637 0.555058 21 O 0.181830 0.184488 8.644654 -0.049516 -0.049933 22 O 0.554626 -0.000637 -0.049516 8.147686 -0.000001 23 O -0.000644 0.555058 -0.049933 -0.000001 8.146158 Mulliken atomic charges: 1 1 C -0.437359 2 C -0.148246 3 C -0.164765 4 C -0.420007 5 H 0.243781 6 H 0.239068 7 H 0.235816 8 H 0.238847 9 C -0.231892 10 H 0.261370 11 C -0.219225 12 H 0.255745 13 H 0.253686 14 H 0.268942 15 C -0.350603 16 H 0.247030 17 C -0.329922 18 H 0.249074 19 C 0.836298 20 C 0.835219 21 O -0.724729 22 O -0.568976 23 O -0.569152 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045490 2 C 0.120696 3 C 0.088921 4 C 0.054655 9 C 0.029478 11 C 0.036520 15 C -0.103573 17 C -0.080848 19 C 0.836298 20 C 0.835219 21 O -0.724729 22 O -0.568976 23 O -0.569152 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2199.4303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9984 Y= -0.0614 Z= -1.8957 Tot= 8.2202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4379 YY= -84.2855 ZZ= -69.5571 XY= 0.3678 XZ= -6.2872 YZ= -0.7683 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6778 YY= -4.5253 ZZ= 10.2031 XY= 0.3678 XZ= -6.2872 YZ= -0.7683 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.3055 YYY= -1.3922 ZZZ= 3.3441 XYY= -40.5248 XXY= 4.0689 XXZ= -15.4977 XZZ= 7.8723 YZZ= -0.4391 YYZ= -2.5377 XYZ= 0.4662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1653.8925 YYYY= -918.6932 ZZZZ= -350.4847 XXXY= 14.7514 XXXZ= -11.3822 YYYX= -1.4440 YYYZ= -5.5719 ZZZX= 0.5819 ZZZY= 1.7931 XXYY= -475.2128 XXZZ= -329.5080 YYZZ= -188.2983 XXYZ= -1.9270 YYXZ= -19.8255 ZZXY= -0.9087 N-N= 7.726940257627D+02 E-N=-2.961292129884D+03 KE= 6.025586095331D+02 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 -0.021065194 -0.000815969 0.015382202 2 6 -0.060199897 -0.048427863 0.007473081 3 6 -0.007740198 0.078033172 0.012780762 4 6 -0.013417651 0.003075683 0.011284920 5 1 -0.002960224 0.003567370 -0.002822759 6 1 0.000592891 -0.001076785 -0.000539784 7 1 -0.001600715 -0.001604524 -0.002282500 8 1 0.000583892 0.000760348 -0.001122381 9 6 -0.005903623 0.013079154 0.021240862 10 1 -0.001318706 0.001512088 0.001537055 11 6 -0.007007270 -0.014485298 0.017843783 12 1 -0.001860141 -0.000474890 0.000928356 13 1 -0.013650153 0.001739241 0.010215850 14 1 0.003746126 -0.001962150 -0.002865995 15 6 0.028692838 -0.106169015 -0.030792663 16 1 0.009371305 0.000876292 -0.002408021 17 6 0.069932366 0.083767307 -0.044745679 18 1 0.006637667 -0.006318875 -0.003222618 19 6 0.012329780 -0.006408845 0.001685328 20 6 0.012743121 -0.003515996 -0.005844546 21 8 0.000404976 0.002840688 -0.003526395 22 8 -0.005380707 -0.001248244 -0.001158299 23 8 -0.002930482 0.003257111 0.000959439 ------------------------------------------------------------------- Cartesian Forces: Max 0.106169015 RMS 0.024836749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091201414 RMS 0.012626438 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00338 0.00696 0.00914 0.00966 0.01086 Eigenvalues --- 0.01494 0.01498 0.01533 0.01591 0.02839 Eigenvalues --- 0.02898 0.03158 0.03824 0.04031 0.04345 Eigenvalues --- 0.04578 0.04765 0.04911 0.05064 0.05860 Eigenvalues --- 0.06613 0.07112 0.07392 0.08049 0.08585 Eigenvalues --- 0.08773 0.08976 0.09456 0.09781 0.11122 Eigenvalues --- 0.12217 0.12905 0.15930 0.15998 0.16018 Eigenvalues --- 0.18939 0.21056 0.23423 0.24698 0.24989 Eigenvalues --- 0.25000 0.26035 0.26602 0.27234 0.27774 Eigenvalues --- 0.31049 0.31309 0.32740 0.35508 0.35593 Eigenvalues --- 0.35630 0.35651 0.36325 0.36750 0.36785 Eigenvalues --- 0.36799 0.43165 0.48314 0.52266 1.08132 Eigenvalues --- 1.081981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.09070018D-02 EMin= 3.38297806D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.02628522 RMS(Int)= 0.00360491 Iteration 2 RMS(Cart)= 0.00418046 RMS(Int)= 0.00019271 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00019261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019261 Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94391 -0.02230 0.00000 -0.03036 -0.03047 2.91344 R2 3.02734 -0.02751 0.00000 -0.04273 -0.04277 2.98457 R3 2.04858 -0.00076 0.00000 -0.00088 -0.00088 2.04769 R4 2.04630 -0.00069 0.00000 -0.00080 -0.00080 2.04550 R5 2.88828 -0.03159 0.00000 -0.04237 -0.04251 2.84577 R6 2.02520 0.00551 0.00000 -0.00562 -0.00553 2.01967 R7 4.24057 -0.04522 0.00000 0.00000 0.00000 4.24057 R8 5.45053 -0.02256 0.00000 -0.01522 -0.01527 5.43526 R9 2.97936 -0.02153 0.00000 -0.03348 -0.03340 2.94596 R10 2.90433 -0.02928 0.00000 -0.04619 -0.04617 2.85816 R11 2.03576 -0.00324 0.00000 -0.00372 -0.00372 2.03205 R12 4.34727 -0.08321 0.00000 0.00000 0.00000 4.34727 R13 2.04665 0.00067 0.00000 0.00079 0.00079 2.04743 R14 2.04723 -0.00134 0.00000 -0.00156 -0.00156 2.04567 R15 2.02851 -0.00034 0.00000 -0.00038 -0.00038 2.02812 R16 2.52125 -0.01258 0.00000 -0.01242 -0.01254 2.50871 R17 2.02872 -0.00010 0.00000 -0.00012 -0.00012 2.02860 R18 4.96485 -0.01591 0.00000 0.01222 0.01213 4.97698 R19 2.03683 0.01515 0.00000 0.00028 0.00040 2.03722 R20 3.77316 -0.09120 0.00000 -0.25403 -0.25406 3.51911 R21 2.83064 -0.00423 0.00000 -0.00406 -0.00410 2.82654 R22 2.02925 -0.00067 0.00000 -0.00076 -0.00076 2.02848 R23 2.82280 -0.00284 0.00000 -0.00361 -0.00363 2.81917 R24 2.59874 -0.00813 0.00000 -0.01002 -0.00987 2.58887 R25 2.25548 0.00454 0.00000 0.00199 0.00199 2.25747 R26 2.61342 -0.01230 0.00000 -0.01353 -0.01338 2.60004 R27 2.25524 0.00335 0.00000 0.00147 0.00147 2.25671 A1 1.99528 -0.00539 0.00000 -0.01374 -0.01387 1.98140 A2 1.89204 -0.00298 0.00000 -0.00767 -0.00762 1.88442 A3 1.91628 0.00366 0.00000 0.00708 0.00716 1.92344 A4 1.88536 0.00406 0.00000 0.01008 0.01012 1.89547 A5 1.89596 0.00111 0.00000 0.00324 0.00321 1.89916 A6 1.87514 -0.00020 0.00000 0.00185 0.00181 1.87695 A7 1.84319 0.01966 0.00000 0.04615 0.04643 1.88962 A8 2.09014 -0.01388 0.00000 -0.02138 -0.02150 2.06865 A9 1.90684 -0.00785 0.00000 -0.01330 -0.01348 1.89336 A10 1.76185 -0.01124 0.00000 -0.02111 -0.02138 1.74047 A11 2.08542 -0.00588 0.00000 -0.01667 -0.01664 2.06878 A12 1.78111 -0.00675 0.00000 -0.00851 -0.00855 1.77255 A13 2.12354 -0.00370 0.00000 -0.00547 -0.00556 2.11798 A14 1.53624 0.00982 0.00000 0.00650 0.00647 1.54271 A15 1.83455 0.01904 0.00000 0.05254 0.05272 1.88727 A16 1.97283 -0.00311 0.00000 -0.00178 -0.00261 1.97021 A17 1.81953 -0.00193 0.00000 -0.01161 -0.01179 1.80774 A18 1.98430 -0.00178 0.00000 0.00133 0.00055 1.98485 A19 1.80709 -0.00333 0.00000 -0.01171 -0.01187 1.79521 A20 2.02502 -0.00660 0.00000 -0.02354 -0.02339 2.00163 A21 2.04253 -0.00864 0.00000 -0.02284 -0.02271 2.01982 A22 1.87367 0.00433 0.00000 0.01419 0.01417 1.88784 A23 1.89485 0.00208 0.00000 0.00195 0.00184 1.89669 A24 1.86731 -0.00011 0.00000 -0.00263 -0.00259 1.86472 A25 1.90851 0.00369 0.00000 0.01014 0.01007 1.91857 A26 1.86952 -0.00089 0.00000 0.00085 0.00083 1.87034 A27 2.07752 0.00270 0.00000 0.00646 0.00652 2.08405 A28 2.11515 -0.00881 0.00000 -0.02015 -0.02028 2.09487 A29 2.09001 0.00616 0.00000 0.01368 0.01373 2.10375 A30 2.14562 -0.00712 0.00000 -0.02404 -0.02398 2.12163 A31 2.05573 0.00250 0.00000 0.00979 0.00975 2.06548 A32 2.08177 0.00461 0.00000 0.01432 0.01428 2.09606 A33 1.81570 0.00099 0.00000 0.01013 0.01021 1.82591 A34 1.97061 -0.01133 0.00000 -0.02207 -0.02228 1.94833 A35 1.78244 0.00366 0.00000 -0.00883 -0.00886 1.77358 A36 2.23085 0.00273 0.00000 0.00723 0.00733 2.23818 A37 1.83887 -0.01252 0.00000 -0.02869 -0.02872 1.81015 A38 1.93436 -0.00371 0.00000 -0.00437 -0.00447 1.92989 A39 1.98605 -0.00178 0.00000 0.00525 0.00496 1.99101 A40 1.69426 0.01041 0.00000 0.03049 0.03050 1.72476 A41 1.75187 0.00720 0.00000 0.01043 0.01051 1.76238 A42 2.01739 -0.00213 0.00000 -0.01375 -0.01385 2.00355 A43 1.94093 -0.00959 0.00000 -0.01932 -0.01955 1.92138 A44 1.97191 -0.00287 0.00000 -0.00098 -0.00107 1.97084 A45 1.70705 0.00807 0.00000 0.03216 0.03221 1.73926 A46 2.03013 0.00186 0.00000 0.00096 0.00043 2.03056 A47 1.96459 -0.00033 0.00000 -0.00960 -0.00970 1.95489 A48 2.21560 0.00363 0.00000 0.01014 0.01019 2.22579 A49 2.10299 -0.00330 0.00000 -0.00054 -0.00049 2.10250 A50 1.96896 -0.00098 0.00000 -0.00793 -0.00804 1.96092 A51 2.22254 0.00161 0.00000 0.00577 0.00581 2.22836 A52 2.09132 -0.00060 0.00000 0.00231 0.00234 2.09366 A53 2.08871 -0.01725 0.00000 -0.04516 -0.04504 2.04367 D1 -0.79434 0.00099 0.00000 -0.00027 -0.00026 -0.79460 D2 3.07246 0.00188 0.00000 -0.00563 -0.00562 3.06684 D3 1.10976 -0.00079 0.00000 0.00602 0.00574 1.11549 D4 1.43157 0.00018 0.00000 0.00411 0.00375 1.43533 D5 1.30959 0.00050 0.00000 -0.00190 -0.00174 1.30785 D6 -1.10679 0.00139 0.00000 -0.00726 -0.00710 -1.11389 D7 -3.06950 -0.00128 0.00000 0.00439 0.00426 -3.06524 D8 -2.74768 -0.00031 0.00000 0.00248 0.00227 -2.74541 D9 -2.92995 0.00059 0.00000 -0.00013 0.00002 -2.92993 D10 0.93686 0.00148 0.00000 -0.00549 -0.00534 0.93151 D11 -1.02585 -0.00119 0.00000 0.00616 0.00601 -1.01984 D12 -0.70404 -0.00022 0.00000 0.00425 0.00403 -0.70000 D13 0.06891 -0.00122 0.00000 0.00051 0.00051 0.06942 D14 2.16686 -0.00372 0.00000 -0.00699 -0.00702 2.15985 D15 -2.10078 -0.00146 0.00000 0.00239 0.00239 -2.09839 D16 -2.03873 0.00315 0.00000 0.01193 0.01195 -2.02678 D17 0.05922 0.00065 0.00000 0.00442 0.00443 0.06365 D18 2.07476 0.00291 0.00000 0.01380 0.01384 2.08860 D19 2.21556 0.00062 0.00000 0.00262 0.00257 2.21813 D20 -1.96967 -0.00187 0.00000 -0.00489 -0.00495 -1.97462 D21 0.04587 0.00039 0.00000 0.00449 0.00446 0.05033 D22 -2.33438 -0.00162 0.00000 -0.00684 -0.00689 -2.34126 D23 0.84116 -0.00350 0.00000 -0.00660 -0.00643 0.83473 D24 0.08438 -0.00658 0.00000 -0.00397 -0.00397 0.08041 D25 -3.02327 -0.00845 0.00000 -0.00373 -0.00352 -3.02678 D26 1.95587 0.00264 0.00000 -0.00539 -0.00528 1.95059 D27 -1.15178 0.00077 0.00000 -0.00515 -0.00483 -1.15660 D28 1.96215 -0.00046 0.00000 -0.01286 -0.01274 1.94941 D29 -1.14550 -0.00233 0.00000 -0.01262 -0.01229 -1.15779 D30 -0.94901 -0.00801 0.00000 -0.01933 -0.01943 -0.96844 D31 -2.76569 -0.01630 0.00000 -0.05126 -0.05100 -2.81669 D32 0.99645 0.00805 0.00000 0.02361 0.02366 1.02011 D33 -0.82023 -0.00023 0.00000 -0.00831 -0.00792 -0.82815 D34 0.66812 -0.00202 0.00000 -0.00236 -0.00241 0.66570 D35 -1.43320 -0.00191 0.00000 -0.00384 -0.00409 -1.43729 D36 2.83089 -0.00267 0.00000 -0.00858 -0.00879 2.82209 D37 2.84188 0.00719 0.00000 0.03509 0.03530 2.87718 D38 0.74057 0.00730 0.00000 0.03361 0.03363 0.77419 D39 -1.27853 0.00654 0.00000 0.02887 0.02892 -1.24961 D40 -1.22712 -0.00449 0.00000 -0.00407 -0.00369 -1.23080 D41 2.95475 -0.00438 0.00000 -0.00555 -0.00536 2.94939 D42 0.93565 -0.00514 0.00000 -0.01029 -0.01007 0.92559 D43 -0.73872 0.00333 0.00000 0.00617 0.00610 -0.73262 D44 2.39083 0.00281 0.00000 0.01251 0.01268 2.40351 D45 -2.90523 -0.00523 0.00000 -0.02989 -0.03034 -2.93557 D46 0.22431 -0.00575 0.00000 -0.02355 -0.02376 0.20056 D47 1.16553 0.00663 0.00000 0.00746 0.00695 1.17248 D48 -1.98811 0.00611 0.00000 0.01380 0.01353 -1.97458 D49 1.07244 0.00860 0.00000 0.02330 0.02327 1.09572 D50 -1.05432 0.00833 0.00000 0.02449 0.02464 -1.02968 D51 2.86419 0.01806 0.00000 0.05816 0.05788 2.92207 D52 -0.84296 -0.01027 0.00000 -0.02569 -0.02572 -0.86869 D53 -2.96973 -0.01054 0.00000 -0.02450 -0.02436 -2.99409 D54 0.94879 -0.00081 0.00000 0.00918 0.00888 0.95767 D55 -3.02944 -0.00120 0.00000 -0.00332 -0.00333 -3.03277 D56 1.12698 -0.00147 0.00000 -0.00213 -0.00197 1.12502 D57 -1.23769 0.00826 0.00000 0.03155 0.03127 -1.20642 D58 -0.03508 0.00030 0.00000 -0.00021 -0.00019 -0.03527 D59 3.11873 0.00084 0.00000 -0.00660 -0.00685 3.11188 D60 3.14070 -0.00152 0.00000 0.00018 0.00042 3.14112 D61 0.01133 -0.00097 0.00000 -0.00621 -0.00625 0.00508 D62 -0.08062 0.00122 0.00000 0.00182 0.00185 -0.07878 D63 2.07802 0.00177 0.00000 -0.00855 -0.00864 2.06939 D64 -2.05890 0.00749 0.00000 0.01126 0.01101 -2.04788 D65 -0.07939 -0.00093 0.00000 -0.00135 -0.00133 -0.08072 D66 2.07926 -0.00038 0.00000 -0.01171 -0.01181 2.06745 D67 -2.05766 0.00533 0.00000 0.00809 0.00784 -2.04982 D68 -2.26872 -0.00513 0.00000 0.01098 0.01110 -2.25762 D69 -0.11007 -0.00458 0.00000 0.00061 0.00062 -0.10945 D70 2.03620 0.00114 0.00000 0.02042 0.02027 2.05647 D71 1.94055 -0.00705 0.00000 -0.00872 -0.00848 1.93208 D72 -2.18398 -0.00650 0.00000 -0.01909 -0.01896 -2.20295 D73 -0.03772 -0.00078 0.00000 0.00072 0.00069 -0.03703 D74 1.91415 0.00291 0.00000 0.01717 0.01669 1.93084 D75 -1.19809 0.00128 0.00000 0.01150 0.01118 -1.18692 D76 2.33162 0.00268 0.00000 0.00786 0.00759 2.33920 D77 -0.78063 0.00104 0.00000 0.00219 0.00208 -0.77855 D78 -2.01337 -0.00104 0.00000 -0.01677 -0.01704 -2.03041 D79 1.15757 -0.00268 0.00000 -0.02244 -0.02255 1.13502 D80 0.02008 -0.00018 0.00000 -0.00301 -0.00298 0.01710 D81 -3.09217 -0.00181 0.00000 -0.00867 -0.00849 -3.10066 D82 -1.77712 -0.00726 0.00000 -0.01853 -0.01811 -1.79522 D83 1.35884 -0.00683 0.00000 -0.01748 -0.01715 1.34169 D84 0.04448 0.00186 0.00000 0.00228 0.00226 0.04673 D85 -3.10275 0.00229 0.00000 0.00334 0.00322 -3.09954 D86 2.14753 0.00452 0.00000 0.02259 0.02277 2.17030 D87 -0.99970 0.00495 0.00000 0.02364 0.02372 -0.97597 D88 -0.04083 -0.00172 0.00000 -0.00287 -0.00265 -0.04348 D89 3.10599 -0.00215 0.00000 -0.00389 -0.00358 3.10242 D90 0.00695 0.00158 0.00000 0.00550 0.00526 0.01221 D91 3.12166 0.00312 0.00000 0.01078 0.01037 3.13203 Item Value Threshold Converged? Maximum Force 0.093741 0.000450 NO RMS Force 0.009872 0.000300 NO Maximum Displacement 0.138413 0.001800 NO RMS Displacement 0.029975 0.001200 NO Predicted change in Energy=-3.523338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.547269 0.341445 0.566089 2 6 0 1.499438 1.274411 -0.073084 3 6 0 0.828868 -1.513736 -0.251009 4 6 0 2.147935 -1.185659 0.512344 5 1 0 3.481581 0.473375 0.033333 6 1 0 2.717557 0.621638 1.597669 7 1 0 2.942897 -1.725253 0.011596 8 1 0 2.092558 -1.565243 1.524618 9 6 0 1.074984 0.676574 -1.388460 10 1 0 1.010715 1.304531 -2.256434 11 6 0 0.746456 -0.607734 -1.459289 12 1 0 0.417551 -1.028660 -2.390429 13 1 0 0.730539 -2.558418 -0.486099 14 1 0 1.655629 2.330315 -0.018946 15 6 0 -0.397659 1.134809 1.117346 16 1 0 -0.340696 1.515707 2.124257 17 6 0 -0.814007 -0.680259 1.126841 18 1 0 -0.829263 -1.100515 2.114462 19 6 0 -2.118287 -0.641494 0.403694 20 6 0 -1.573874 1.635898 0.341028 21 8 0 -2.439587 0.625054 -0.007945 22 8 0 -2.847498 -1.558029 0.168546 23 8 0 -1.799175 2.758118 0.000469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541725 0.000000 3 C 2.657489 2.873167 0.000000 4 C 1.579367 2.610597 1.558936 0.000000 5 H 1.083593 2.140531 3.326612 2.181847 0.000000 6 H 1.082434 2.168257 3.397731 2.183740 1.747244 7 H 2.176057 3.329974 2.140752 1.083455 2.263762 8 H 2.181971 3.311808 2.180004 1.082520 2.882582 9 C 2.469857 1.505917 2.480288 2.869179 2.802587 10 H 3.354872 2.237582 3.463730 3.893641 3.469731 11 C 2.871589 2.455813 1.512473 2.487062 3.298124 12 H 3.892798 3.441613 2.231949 3.383040 4.185571 13 H 3.580057 3.930950 1.075312 2.211417 4.126719 14 H 2.256744 1.068765 3.938796 3.589805 2.604815 15 C 3.099341 2.244012 3.223594 3.497235 4.081800 16 H 3.485272 2.876217 4.023343 4.011100 4.479757 17 C 3.557597 3.257696 2.300476 3.066942 4.580252 18 H 3.984679 3.981015 2.918150 3.381972 5.039008 19 C 4.770739 4.121401 3.142477 4.302159 5.721768 20 C 4.325515 3.122084 4.005480 4.673585 5.196515 21 O 5.027791 3.992722 3.913605 4.959308 5.923255 22 O 5.733197 5.193934 3.700493 5.021076 6.648467 23 O 5.005178 3.617685 5.021811 5.603130 5.753913 6 7 8 9 10 6 H 0.000000 7 H 2.841532 0.000000 8 H 2.275611 1.742961 0.000000 9 C 3.408523 3.349332 3.814082 0.000000 10 H 4.270100 4.249339 4.868504 1.073238 0.000000 11 C 3.839477 2.869966 3.410647 1.327551 2.088547 12 H 4.890647 3.554200 4.291988 2.084222 2.411136 13 H 4.289882 2.415862 2.623828 3.376103 4.258516 14 H 2.580835 4.255070 4.212940 2.224315 2.544503 15 C 3.193529 4.534529 3.695583 2.942401 3.659879 16 H 3.229484 5.074361 3.971466 3.879108 4.589265 17 C 3.793225 4.055873 3.064236 3.425788 4.326147 18 H 3.976533 4.363660 3.016773 4.365165 5.317376 19 C 5.138722 5.190747 4.454323 3.891799 4.544661 20 C 4.585221 5.639777 5.009083 3.305735 3.679227 21 O 5.401309 5.873284 5.261795 3.776333 4.173964 22 O 6.145174 5.794934 5.122805 4.775309 5.381503 23 O 5.245613 6.525947 6.013323 3.810871 3.886130 11 12 13 14 15 11 C 0.000000 12 H 1.073489 0.000000 13 H 2.180028 2.462640 0.000000 14 H 3.396073 4.294121 4.997373 0.000000 15 C 3.314288 4.201149 4.181363 2.633702 0.000000 16 H 4.304963 5.237473 4.955805 3.040102 1.078053 17 C 3.021320 3.742900 2.917992 4.059000 1.862233 18 H 3.936677 4.674800 3.364726 4.743069 2.485397 19 C 3.417397 3.793085 3.547131 4.822107 2.573930 20 C 3.695803 4.304242 4.856619 3.322873 1.495741 21 O 3.711744 4.071147 4.518056 4.436083 2.386546 22 O 4.058252 4.182000 3.772491 5.952522 3.762088 23 O 4.465433 4.996994 5.907771 3.481244 2.418014 16 17 18 19 20 16 H 0.000000 17 C 2.457871 0.000000 18 H 2.661467 1.073426 0.000000 19 C 3.282329 1.491841 2.190665 0.000000 20 C 2.171424 2.561149 3.344768 2.342398 0.000000 21 O 3.121681 2.373625 3.174169 1.369973 1.375881 22 O 4.422297 2.413274 2.840631 1.194604 3.442824 23 O 2.860284 3.749894 4.505413 3.438282 1.194202 21 22 23 21 O 0.000000 22 O 2.227867 0.000000 23 O 2.227142 4.444812 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635419 0.633408 -0.689559 2 6 0 -1.492078 1.390902 0.014636 3 6 0 -1.331802 -1.464428 0.291214 4 6 0 -2.512891 -0.937321 -0.579111 5 1 0 -3.569730 0.940102 -0.234393 6 1 0 -2.676771 0.907611 -1.735870 7 1 0 -3.424758 -1.316767 -0.133697 8 1 0 -2.448839 -1.351005 -1.577416 9 6 0 -1.277613 0.768723 1.369141 10 1 0 -1.170199 1.402036 2.228918 11 6 0 -1.183666 -0.550245 1.486998 12 1 0 -1.003528 -0.993331 2.448040 13 1 0 -1.434502 -2.502905 0.550663 14 1 0 -1.457771 2.455821 -0.069197 15 6 0 0.435451 0.891208 -1.020028 16 1 0 0.521043 1.245805 -2.034490 17 6 0 0.529335 -0.967885 -0.966485 18 1 0 0.545075 -1.413970 -1.942705 19 6 0 1.762706 -1.132454 -0.143500 20 6 0 1.619496 1.205491 -0.161830 21 8 0 2.267676 0.071689 0.271072 22 8 0 2.301763 -2.153324 0.163616 23 8 0 2.010418 2.281910 0.176725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1991226 0.7175608 0.5592517 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.8432938297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.488910316 A.U. after 14 cycles Convg = 0.3687D-08 -V/T = 2.0043 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 -0.016017724 0.000262522 0.013564801 2 6 -0.059343976 -0.034026633 0.010896297 3 6 -0.015505736 0.061911760 0.013920832 4 6 -0.010923800 0.000896967 0.009218882 5 1 -0.001619841 0.003076118 -0.002192754 6 1 0.000600364 0.000373345 -0.000765227 7 1 -0.000945282 -0.001259256 -0.001650346 8 1 -0.000353871 -0.000847537 -0.001314923 9 6 -0.001573585 0.017943819 0.018298501 10 1 -0.002265574 0.001512385 0.001790101 11 6 -0.005311805 -0.020468576 0.014807227 12 1 -0.002138120 -0.000325536 0.001355051 13 1 -0.013537948 0.000534707 0.009870303 14 1 0.002837631 0.001119102 -0.001652352 15 6 0.027149040 -0.104417192 -0.028655112 16 1 0.009772344 0.003046969 -0.003767938 17 6 0.067085539 0.081785798 -0.042623052 18 1 0.006257141 -0.007587596 -0.003745407 19 6 0.007409881 -0.016118680 0.001431595 20 6 0.012936506 0.008367245 -0.005683213 21 8 0.000714347 0.002468498 -0.004167239 22 8 -0.003372649 -0.001035949 -0.000215457 23 8 -0.001852884 0.002787720 0.001279426 ------------------------------------------------------------------- Cartesian Forces: Max 0.104417192 RMS 0.023376455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.079836455 RMS 0.011263220 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.87D-02 DEPred=-3.52D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0020D+00 Trust test= 1.10D+00 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04047170 RMS(Int)= 0.02053808 Iteration 2 RMS(Cart)= 0.02123775 RMS(Int)= 0.00252125 Iteration 3 RMS(Cart)= 0.00263127 RMS(Int)= 0.00113303 Iteration 4 RMS(Cart)= 0.00000458 RMS(Int)= 0.00113303 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113303 Iteration 1 RMS(Cart)= 0.00007707 RMS(Int)= 0.00001995 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00002119 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00002185 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002221 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91344 -0.01558 -0.06094 0.00000 -0.06163 2.85180 R2 2.98457 -0.01761 -0.08554 0.00000 -0.08583 2.89874 R3 2.04769 0.00006 -0.00177 0.00000 -0.00177 2.04593 R4 2.04550 -0.00054 -0.00160 0.00000 -0.00160 2.04391 R5 2.84577 -0.02570 -0.08502 0.00000 -0.08590 2.75987 R6 2.01967 0.00698 -0.01106 0.00000 -0.01052 2.00915 R7 4.24057 -0.04323 0.00000 0.00000 0.00001 4.24058 R8 5.43526 -0.02222 -0.03054 0.00000 -0.03088 5.40438 R9 2.94596 -0.01598 -0.06680 0.00000 -0.06634 2.87962 R10 2.85816 -0.02401 -0.09233 0.00000 -0.09226 2.76590 R11 2.03205 -0.00144 -0.00743 0.00000 -0.00743 2.02461 R12 4.34727 -0.07829 0.00000 0.00000 0.00000 4.34727 R13 2.04743 0.00070 0.00157 0.00000 0.00157 2.04900 R14 2.04567 -0.00091 -0.00312 0.00000 -0.00312 2.04254 R15 2.02812 -0.00043 -0.00076 0.00000 -0.00076 2.02736 R16 2.50871 -0.00066 -0.02508 0.00000 -0.02594 2.48277 R17 2.02860 -0.00039 -0.00023 0.00000 -0.00023 2.02836 R18 4.97698 -0.01419 0.02426 0.00000 0.02361 5.00059 R19 2.03722 0.01465 0.00080 0.00000 0.00154 2.03876 R20 3.51911 -0.07984 -0.50811 0.00000 -0.50784 3.01127 R21 2.82654 -0.00226 -0.00819 0.00000 -0.00840 2.81814 R22 2.02848 -0.00056 -0.00153 0.00000 -0.00153 2.02695 R23 2.81917 -0.00153 -0.00727 0.00000 -0.00742 2.81175 R24 2.58887 -0.00158 -0.01974 0.00000 -0.01903 2.56984 R25 2.25747 0.00290 0.00398 0.00000 0.00398 2.26146 R26 2.60004 -0.00549 -0.02676 0.00000 -0.02607 2.57397 R27 2.25671 0.00260 0.00294 0.00000 0.00294 2.25965 A1 1.98140 -0.00451 -0.02775 0.00000 -0.02851 1.95289 A2 1.88442 -0.00206 -0.01524 0.00000 -0.01494 1.86947 A3 1.92344 0.00219 0.01432 0.00000 0.01482 1.93826 A4 1.89547 0.00391 0.02023 0.00000 0.02043 1.91590 A5 1.89916 0.00105 0.00641 0.00000 0.00615 1.90532 A6 1.87695 -0.00038 0.00362 0.00000 0.00338 1.88033 A7 1.88962 0.01666 0.09287 0.00000 0.09448 1.98410 A8 2.06865 -0.01180 -0.04299 0.00000 -0.04363 2.02501 A9 1.89336 -0.00787 -0.02695 0.00000 -0.02789 1.86547 A10 1.74047 -0.01028 -0.04276 0.00000 -0.04428 1.69619 A11 2.06878 -0.00436 -0.03328 0.00000 -0.03320 2.03557 A12 1.77255 -0.00673 -0.01711 0.00000 -0.01720 1.75535 A13 2.11798 -0.00364 -0.01111 0.00000 -0.01147 2.10651 A14 1.54271 0.00890 0.01294 0.00000 0.01270 1.55541 A15 1.88727 0.01591 0.10545 0.00000 0.10642 1.99370 A16 1.97021 -0.00241 -0.00523 0.00000 -0.01024 1.95998 A17 1.80774 -0.00277 -0.02357 0.00000 -0.02442 1.78332 A18 1.98485 -0.00106 0.00110 0.00000 -0.00363 1.98122 A19 1.79521 -0.00400 -0.02375 0.00000 -0.02448 1.77074 A20 2.00163 -0.00488 -0.04678 0.00000 -0.04604 1.95559 A21 2.01982 -0.00659 -0.04541 0.00000 -0.04464 1.97518 A22 1.88784 0.00390 0.02833 0.00000 0.02820 1.91604 A23 1.89669 0.00197 0.00368 0.00000 0.00300 1.89969 A24 1.86472 0.00027 -0.00519 0.00000 -0.00490 1.85982 A25 1.91857 0.00164 0.02013 0.00000 0.01968 1.93826 A26 1.87034 -0.00085 0.00165 0.00000 0.00148 1.87182 A27 2.08405 0.00246 0.01304 0.00000 0.01344 2.09749 A28 2.09487 -0.00801 -0.04056 0.00000 -0.04133 2.05354 A29 2.10375 0.00556 0.02747 0.00000 0.02781 2.13155 A30 2.12163 -0.00598 -0.04796 0.00000 -0.04765 2.07399 A31 2.06548 0.00186 0.01950 0.00000 0.01929 2.08477 A32 2.09606 0.00412 0.02856 0.00000 0.02834 2.12439 A33 1.82591 0.00189 0.02042 0.00000 0.02093 1.84683 A34 1.94833 -0.01200 -0.04456 0.00000 -0.04571 1.90262 A35 1.77358 0.00233 -0.01772 0.00000 -0.01794 1.75564 A36 2.23818 0.00374 0.01466 0.00000 0.01527 2.25345 A37 1.81015 -0.01365 -0.05744 0.00000 -0.05760 1.75255 A38 1.92989 -0.00263 -0.00894 0.00000 -0.00949 1.92040 A39 1.99101 -0.00288 0.00992 0.00000 0.00809 1.99910 A40 1.72476 0.01148 0.06101 0.00000 0.06106 1.78583 A41 1.76238 0.00917 0.02101 0.00000 0.02145 1.78383 A42 2.00355 -0.00274 -0.02769 0.00000 -0.02827 1.97527 A43 1.92138 -0.01075 -0.03910 0.00000 -0.04033 1.88105 A44 1.97084 -0.00321 -0.00213 0.00000 -0.00256 1.96828 A45 1.73926 0.00878 0.06442 0.00000 0.06476 1.80402 A46 2.03056 0.00136 0.00086 0.00000 -0.00240 2.02816 A47 1.95489 -0.00301 -0.01940 0.00000 -0.01990 1.93498 A48 2.22579 0.00330 0.02039 0.00000 0.02064 2.24643 A49 2.10250 -0.00028 -0.00098 0.00000 -0.00073 2.10177 A50 1.96092 -0.00413 -0.01607 0.00000 -0.01661 1.94431 A51 2.22836 0.00222 0.01163 0.00000 0.01187 2.24023 A52 2.09366 0.00193 0.00469 0.00000 0.00490 2.09856 A53 2.04367 -0.01321 -0.09008 0.00000 -0.08946 1.95421 D1 -0.79460 0.00074 -0.00053 0.00000 -0.00058 -0.79518 D2 3.06684 0.00093 -0.01124 0.00000 -0.01110 3.05574 D3 1.11549 -0.00286 0.01147 0.00000 0.00971 1.12521 D4 1.43533 -0.00125 0.00751 0.00000 0.00531 1.44064 D5 1.30785 0.00138 -0.00348 0.00000 -0.00262 1.30523 D6 -1.11389 0.00157 -0.01420 0.00000 -0.01314 -1.12703 D7 -3.06524 -0.00222 0.00851 0.00000 0.00768 -3.05757 D8 -2.74541 -0.00061 0.00455 0.00000 0.00328 -2.74213 D9 -2.92993 0.00094 0.00003 0.00000 0.00083 -2.92911 D10 0.93151 0.00112 -0.01068 0.00000 -0.00970 0.92182 D11 -1.01984 -0.00267 0.01203 0.00000 0.01112 -1.00872 D12 -0.70000 -0.00106 0.00806 0.00000 0.00672 -0.69328 D13 0.06942 -0.00113 0.00101 0.00000 0.00092 0.07034 D14 2.15985 -0.00220 -0.01403 0.00000 -0.01419 2.14565 D15 -2.09839 -0.00006 0.00479 0.00000 0.00480 -2.09359 D16 -2.02678 0.00164 0.02390 0.00000 0.02400 -2.00278 D17 0.06365 0.00058 0.00885 0.00000 0.00889 0.07254 D18 2.08860 0.00271 0.02767 0.00000 0.02788 2.11648 D19 2.21813 -0.00063 0.00514 0.00000 0.00485 2.22298 D20 -1.97462 -0.00170 -0.00990 0.00000 -0.01027 -1.98489 D21 0.05033 0.00043 0.00892 0.00000 0.00872 0.05905 D22 -2.34126 -0.00260 -0.01377 0.00000 -0.01398 -2.35524 D23 0.83473 -0.00322 -0.01287 0.00000 -0.01184 0.82289 D24 0.08041 -0.00632 -0.00794 0.00000 -0.00790 0.07251 D25 -3.02678 -0.00695 -0.00703 0.00000 -0.00576 -3.03255 D26 1.95059 0.00305 -0.01056 0.00000 -0.00985 1.94074 D27 -1.15660 0.00243 -0.00965 0.00000 -0.00771 -1.16432 D28 1.94941 -0.00018 -0.02548 0.00000 -0.02477 1.92464 D29 -1.15779 -0.00080 -0.02458 0.00000 -0.02263 -1.18042 D30 -0.96844 -0.00593 -0.03885 0.00000 -0.03943 -1.00787 D31 -2.81669 -0.01536 -0.10201 0.00000 -0.10058 -2.91727 D32 1.02011 0.00669 0.04732 0.00000 0.04762 1.06773 D33 -0.82815 -0.00273 -0.01583 0.00000 -0.01352 -0.84167 D34 0.66570 -0.00147 -0.00483 0.00000 -0.00506 0.66064 D35 -1.43729 -0.00247 -0.00818 0.00000 -0.00957 -1.44686 D36 2.82209 -0.00246 -0.01758 0.00000 -0.01877 2.80332 D37 2.87718 0.00767 0.07060 0.00000 0.07172 2.94890 D38 0.77419 0.00667 0.06725 0.00000 0.06720 0.84140 D39 -1.24961 0.00668 0.05785 0.00000 0.05800 -1.19161 D40 -1.23080 -0.00165 -0.00738 0.00000 -0.00500 -1.23580 D41 2.94939 -0.00264 -0.01073 0.00000 -0.00951 2.93988 D42 0.92559 -0.00263 -0.02013 0.00000 -0.01871 0.90687 D43 -0.73262 0.00261 0.01220 0.00000 0.01171 -0.72091 D44 2.40351 0.00351 0.02537 0.00000 0.02635 2.42986 D45 -2.93557 -0.00594 -0.06068 0.00000 -0.06320 -2.99877 D46 0.20056 -0.00505 -0.04751 0.00000 -0.04856 0.15200 D47 1.17248 0.00348 0.01390 0.00000 0.01076 1.18324 D48 -1.97458 0.00438 0.02707 0.00000 0.02540 -1.94917 D49 1.09572 0.00641 0.04655 0.00000 0.04641 1.14213 D50 -1.02968 0.00564 0.04928 0.00000 0.05016 -0.97953 D51 2.92207 0.01686 0.11575 0.00000 0.11412 3.03619 D52 -0.86869 -0.00848 -0.05145 0.00000 -0.05167 -0.92036 D53 -2.99409 -0.00925 -0.04872 0.00000 -0.04793 -3.04201 D54 0.95767 0.00197 0.01776 0.00000 0.01604 0.97371 D55 -3.03277 -0.00147 -0.00666 0.00000 -0.00675 -3.03952 D56 1.12502 -0.00224 -0.00393 0.00000 -0.00301 1.12201 D57 -1.20642 0.00898 0.06254 0.00000 0.06096 -1.14545 D58 -0.03527 0.00060 -0.00038 0.00000 -0.00023 -0.03550 D59 3.11188 -0.00030 -0.01370 0.00000 -0.01519 3.09669 D60 3.14112 0.00004 0.00083 0.00000 0.00227 -3.13980 D61 0.00508 -0.00087 -0.01249 0.00000 -0.01269 -0.00761 D62 -0.07878 0.00089 0.00369 0.00000 0.00386 -0.07492 D63 2.06939 0.00177 -0.01728 0.00000 -0.01785 2.05153 D64 -2.04788 0.00730 0.02203 0.00000 0.02053 -2.02735 D65 -0.08072 -0.00128 -0.00266 0.00000 -0.00254 -0.08325 D66 2.06745 -0.00041 -0.02363 0.00000 -0.02425 2.04320 D67 -2.04982 0.00512 0.01568 0.00000 0.01414 -2.03568 D68 -2.25762 -0.00562 0.02220 0.00000 0.02294 -2.23467 D69 -0.10945 -0.00475 0.00123 0.00000 0.00123 -0.10822 D70 2.05647 0.00078 0.04054 0.00000 0.03962 2.09608 D71 1.93208 -0.00730 -0.01695 0.00000 -0.01546 1.91662 D72 -2.20295 -0.00643 -0.03793 0.00000 -0.03717 -2.24011 D73 -0.03703 -0.00090 0.00138 0.00000 0.00122 -0.03581 D74 1.93084 0.00345 0.03337 0.00000 0.03069 1.96153 D75 -1.18692 0.00225 0.02235 0.00000 0.02047 -1.16644 D76 2.33920 0.00322 0.01517 0.00000 0.01373 2.35293 D77 -0.77855 0.00202 0.00415 0.00000 0.00351 -0.77504 D78 -2.03041 -0.00291 -0.03408 0.00000 -0.03551 -2.06592 D79 1.13502 -0.00411 -0.04510 0.00000 -0.04573 1.08929 D80 0.01710 -0.00045 -0.00596 0.00000 -0.00572 0.01138 D81 -3.10066 -0.00166 -0.01698 0.00000 -0.01593 -3.11659 D82 -1.79522 -0.00877 -0.03622 0.00000 -0.03382 -1.82904 D83 1.34169 -0.00822 -0.03430 0.00000 -0.03236 1.30933 D84 0.04673 0.00208 0.00452 0.00000 0.00429 0.05102 D85 -3.09954 0.00263 0.00643 0.00000 0.00575 -3.09379 D86 2.17030 0.00485 0.04553 0.00000 0.04635 2.21664 D87 -0.97597 0.00540 0.04745 0.00000 0.04781 -0.92817 D88 -0.04348 -0.00214 -0.00530 0.00000 -0.00398 -0.04746 D89 3.10242 -0.00266 -0.00715 0.00000 -0.00537 3.09705 D90 0.01221 0.00201 0.01051 0.00000 0.00902 0.02122 D91 3.13203 0.00312 0.02075 0.00000 0.01843 -3.13273 Item Value Threshold Converged? Maximum Force 0.082348 0.000450 NO RMS Force 0.008434 0.000300 NO Maximum Displacement 0.278291 0.001800 NO RMS Displacement 0.060484 0.001200 NO Predicted change in Energy=-6.092739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.516507 0.322816 0.578220 2 6 0 1.482789 1.192832 -0.094024 3 6 0 0.861537 -1.426997 -0.266569 4 6 0 2.134544 -1.161966 0.527953 5 1 0 3.452039 0.478220 0.055937 6 1 0 2.661589 0.617466 1.608737 7 1 0 2.923567 -1.727705 0.045190 8 1 0 2.045871 -1.534059 1.538871 9 6 0 1.035124 0.680006 -1.386133 10 1 0 0.945561 1.340490 -2.226792 11 6 0 0.712898 -0.591596 -1.459165 12 1 0 0.337360 -1.027448 -2.365318 13 1 0 0.709299 -2.470787 -0.454127 14 1 0 1.640976 2.242032 -0.026605 15 6 0 -0.406572 1.002286 1.101641 16 1 0 -0.327055 1.368441 2.113352 17 6 0 -0.760587 -0.551369 1.109720 18 1 0 -0.751183 -0.974246 2.095416 19 6 0 -2.056295 -0.612619 0.380830 20 6 0 -1.536635 1.582084 0.320131 21 8 0 -2.419013 0.619247 -0.066694 22 8 0 -2.749986 -1.563836 0.166125 23 8 0 -1.718406 2.723582 0.013902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509109 0.000000 3 C 2.552340 2.698005 0.000000 4 C 1.533949 2.521252 1.523829 0.000000 5 H 1.082659 2.100263 3.231805 2.156108 0.000000 6 H 1.081588 2.149420 3.307082 2.147614 1.747967 7 H 2.157419 3.259564 2.107032 1.084286 2.268370 8 H 2.142973 3.227900 2.161880 1.080867 2.868042 9 C 2.486114 1.460459 2.392283 2.874945 2.821659 10 H 3.372185 2.204341 3.392421 3.906993 3.498114 11 C 2.870556 2.374979 1.463651 2.508991 3.308011 12 H 3.903372 3.376453 2.199807 3.408663 4.222646 13 H 3.483670 3.761657 1.071378 2.169981 4.059486 14 H 2.194483 1.063197 3.758574 3.484013 2.529386 15 C 3.046316 2.244016 3.062926 3.386794 4.032000 16 H 3.396440 2.859874 3.858918 3.869873 4.393973 17 C 3.433080 3.086094 2.300475 3.015472 4.462817 18 H 3.829106 3.805326 2.895656 3.289316 4.892464 19 C 4.671672 4.001282 3.097754 4.229251 5.624698 20 C 4.252097 3.072453 3.892303 4.588089 5.116169 21 O 4.986295 3.943832 3.871572 4.925567 5.874026 22 O 5.609387 5.057992 3.639924 4.914372 6.530486 23 O 4.900676 3.549999 4.895108 5.496086 5.637102 6 7 8 9 10 6 H 0.000000 7 H 2.830748 0.000000 8 H 2.238984 1.743253 0.000000 9 C 3.408599 3.378161 3.805173 0.000000 10 H 4.263661 4.299795 4.863532 1.072833 0.000000 11 C 3.830306 2.905320 3.413690 1.313824 2.091971 12 H 4.888855 3.604078 4.291662 2.088319 2.448720 13 H 4.195730 2.388403 2.576030 3.301862 4.209988 14 H 2.520954 4.172410 4.107739 2.157614 2.477338 15 C 3.133504 4.433820 3.555094 2.893332 3.608478 16 H 3.122594 4.942667 3.792798 3.817836 4.522962 17 C 3.650546 4.011232 3.004340 3.312121 4.197903 18 H 3.797027 4.274916 2.906311 4.248367 5.188297 19 C 5.027852 5.114205 4.360950 3.788128 4.430064 20 C 4.496230 5.560908 4.902044 3.215436 3.564615 21 O 5.349728 5.836425 5.210543 3.698064 4.062828 22 O 6.010354 5.677207 4.988544 4.665982 5.274299 23 O 5.115035 6.431395 5.884116 3.703813 3.745714 11 12 13 14 15 11 C 0.000000 12 H 1.073364 0.000000 13 H 2.131073 2.423678 0.000000 14 H 3.308021 4.225931 4.823013 0.000000 15 C 3.217359 4.085715 3.965831 2.646198 0.000000 16 H 4.205487 5.122521 4.733461 3.035741 1.078866 17 C 2.961747 3.675328 2.879297 3.855104 1.593498 18 H 3.863288 4.591939 3.297395 4.535398 2.238978 19 C 3.324823 3.666470 3.434888 4.688800 2.418485 20 C 3.598774 4.187261 4.697815 3.263889 1.491297 21 O 3.635104 3.948781 4.414154 4.372476 2.358314 22 O 3.946946 4.028352 3.629590 5.813977 3.598855 23 O 4.367100 4.894598 5.752763 3.393962 2.422178 16 17 18 19 20 16 H 0.000000 17 C 2.209276 0.000000 18 H 2.380838 1.072618 0.000000 19 C 3.149048 1.487915 2.184925 0.000000 20 C 2.173562 2.403607 3.209891 2.256203 0.000000 21 O 3.112905 2.346203 3.161581 1.359903 1.362087 22 O 4.273235 2.423462 2.839893 1.196712 3.375315 23 O 2.860062 3.583789 4.352259 3.373284 1.195757 21 22 23 21 O 0.000000 22 O 2.220270 0.000000 23 O 2.219364 4.412402 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594767 0.613284 -0.683064 2 6 0 -1.469761 1.312517 0.040017 3 6 0 -1.332665 -1.367923 0.315114 4 6 0 -2.484642 -0.912704 -0.572455 5 1 0 -3.520179 0.947420 -0.231271 6 1 0 -2.618351 0.892821 -1.727638 7 1 0 -3.390724 -1.315139 -0.133433 8 1 0 -2.397456 -1.329366 -1.565965 9 6 0 -1.204447 0.774589 1.371626 10 1 0 -1.054664 1.438074 2.201278 11 6 0 -1.116890 -0.530409 1.495912 12 1 0 -0.883767 -0.993390 2.435813 13 1 0 -1.379348 -2.415132 0.536532 14 1 0 -1.435775 2.370250 -0.062128 15 6 0 0.430054 0.754164 -1.015707 16 1 0 0.482251 1.093290 -2.038557 17 6 0 0.504378 -0.836749 -0.963680 18 1 0 0.484641 -1.285412 -1.937754 19 6 0 1.718843 -1.097664 -0.144603 20 6 0 1.591423 1.154791 -0.170316 21 8 0 2.263198 0.066854 0.299142 22 8 0 2.218526 -2.147234 0.139720 23 8 0 1.951303 2.257032 0.121893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546043 0.7433385 0.5870457 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.4792350659 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.543667804 A.U. after 15 cycles Convg = 0.9213D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003410699 0.004209933 0.012959190 2 6 -0.052781037 0.000924951 0.012373019 3 6 -0.030117483 0.022599894 0.010692745 4 6 -0.004681797 -0.006679793 0.008086189 5 1 0.001000922 0.002304482 -0.000903015 6 1 0.000747272 0.003426590 -0.001165902 7 1 0.000207072 -0.000666452 -0.000393878 8 1 -0.002139610 -0.004274882 -0.001580763 9 6 0.007828492 0.034866916 0.012354705 10 1 -0.004600312 0.001761695 0.002683231 11 6 -0.004356555 -0.038889495 0.007469053 12 1 -0.003022276 -0.000095791 0.002417614 13 1 -0.013396957 -0.002473785 0.009011915 14 1 0.000982135 0.007590262 0.000919510 15 6 0.023743206 -0.076143720 -0.019785021 16 1 0.012519892 0.010456990 -0.007433133 17 6 0.051805518 0.055210060 -0.033254309 18 1 0.005923442 -0.013535173 -0.005897669 19 6 -0.002951772 -0.040868714 -0.001020155 20 6 0.014784163 0.037317524 -0.006811610 21 8 0.001170338 0.001561446 -0.005120708 22 8 0.000572676 0.000030529 0.002093371 23 8 0.000173372 0.001366532 0.002305620 ------------------------------------------------------------------- Cartesian Forces: Max 0.076143720 RMS 0.019330169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.064169261 RMS 0.008679296 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00667 0.00922 0.00966 0.01079 Eigenvalues --- 0.01415 0.01491 0.01624 0.01666 0.02784 Eigenvalues --- 0.02985 0.03291 0.03491 0.04045 0.04181 Eigenvalues --- 0.04349 0.04599 0.04896 0.04999 0.05847 Eigenvalues --- 0.05889 0.06900 0.07172 0.07647 0.08246 Eigenvalues --- 0.08391 0.08836 0.09944 0.10071 0.11171 Eigenvalues --- 0.12149 0.12796 0.15232 0.15984 0.16000 Eigenvalues --- 0.19110 0.22633 0.23991 0.24570 0.24996 Eigenvalues --- 0.25091 0.26130 0.26648 0.27377 0.27575 Eigenvalues --- 0.30946 0.31126 0.32618 0.35514 0.35593 Eigenvalues --- 0.35629 0.35651 0.36353 0.36750 0.36786 Eigenvalues --- 0.36799 0.44467 0.47954 0.56930 1.08129 Eigenvalues --- 1.081891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.17033406D-02 EMin= 3.49938415D-03 Quartic linear search produced a step of 0.48535. Iteration 1 RMS(Cart)= 0.05480263 RMS(Int)= 0.01524801 Iteration 2 RMS(Cart)= 0.01792259 RMS(Int)= 0.00217028 Iteration 3 RMS(Cart)= 0.00013886 RMS(Int)= 0.00216730 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00216730 Iteration 1 RMS(Cart)= 0.00017427 RMS(Int)= 0.00005232 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00005631 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00005979 Iteration 4 RMS(Cart)= 0.00000562 RMS(Int)= 0.00006218 Iteration 5 RMS(Cart)= 0.00000340 RMS(Int)= 0.00006378 Iteration 6 RMS(Cart)= 0.00000206 RMS(Int)= 0.00006480 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00006544 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00006584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85180 0.00235 -0.02991 0.02665 -0.00430 2.84751 R2 2.89874 0.01038 -0.04166 0.07759 0.03591 2.93465 R3 2.04593 0.00163 -0.00086 0.00537 0.00451 2.05044 R4 2.04391 -0.00008 -0.00078 -0.00001 -0.00078 2.04312 R5 2.75987 -0.01310 -0.04169 -0.02430 -0.06699 2.69288 R6 2.00915 0.00989 -0.00511 0.01115 0.00680 2.01595 R7 4.24058 -0.03637 0.00000 0.00000 0.00000 4.24058 R8 5.40438 -0.02099 -0.01499 -0.07969 -0.09841 5.30597 R9 2.87962 -0.00075 -0.03220 0.01192 -0.01928 2.86034 R10 2.76590 -0.01213 -0.04478 -0.03523 -0.07926 2.68664 R11 2.02461 0.00274 -0.00361 0.00953 0.00592 2.03053 R12 4.34727 -0.06417 0.00000 0.00000 0.00000 4.34727 R13 2.04900 0.00067 0.00076 0.00193 0.00269 2.05169 R14 2.04254 0.00017 -0.00152 0.00097 -0.00055 2.04200 R15 2.02736 -0.00063 -0.00037 -0.00187 -0.00224 2.02512 R16 2.48277 0.03313 -0.01259 0.07544 0.06260 2.54537 R17 2.02836 -0.00094 -0.00011 -0.00287 -0.00298 2.02538 R18 5.00059 -0.00946 0.01146 0.04407 0.05550 5.05609 R19 2.03876 0.01306 0.00075 0.00048 0.00430 2.04306 R20 3.01127 -0.03137 -0.24648 -0.17805 -0.42478 2.58650 R21 2.81814 0.00241 -0.00408 0.00836 0.00420 2.82234 R22 2.02695 -0.00003 -0.00074 0.00017 -0.00057 2.02638 R23 2.81175 0.00158 -0.00360 0.00274 -0.00108 2.81067 R24 2.56984 0.01560 -0.00924 0.04360 0.03474 2.60458 R25 2.26146 -0.00073 0.00193 -0.00099 0.00095 2.26240 R26 2.57397 0.01252 -0.01265 0.03902 0.02684 2.60081 R27 2.25965 0.00069 0.00143 0.00061 0.00203 2.26169 A1 1.95289 -0.00112 -0.01384 0.01071 -0.00427 1.94862 A2 1.86947 -0.00077 -0.00725 -0.00235 -0.00932 1.86015 A3 1.93826 -0.00124 0.00719 -0.02465 -0.01696 1.92130 A4 1.91590 0.00257 0.00992 0.00400 0.01475 1.93066 A5 1.90532 0.00114 0.00299 0.02310 0.02575 1.93106 A6 1.88033 -0.00054 0.00164 -0.01211 -0.01116 1.86917 A7 1.98410 0.00848 0.04585 0.00421 0.04932 2.03342 A8 2.02501 -0.00563 -0.02118 0.01810 -0.00407 2.02095 A9 1.86547 -0.00818 -0.01354 -0.04468 -0.05784 1.80763 A10 1.69619 -0.00792 -0.02149 -0.03001 -0.05263 1.64356 A11 2.03557 -0.00075 -0.01611 0.01612 -0.00019 2.03538 A12 1.75535 -0.00609 -0.00835 -0.03295 -0.04087 1.71448 A13 2.10651 -0.00291 -0.00557 -0.01909 -0.02420 2.08231 A14 1.55541 0.00598 0.00617 -0.00177 0.00505 1.56046 A15 1.99370 0.00765 0.05165 0.00962 0.05877 2.05247 A16 1.95998 0.00075 -0.00497 0.04096 0.02848 1.98845 A17 1.78332 -0.00453 -0.01185 -0.04533 -0.05641 1.72691 A18 1.98122 0.00104 -0.00176 0.04157 0.03265 2.01386 A19 1.77074 -0.00431 -0.01188 -0.03644 -0.04711 1.72363 A20 1.95559 -0.00207 -0.02235 -0.03156 -0.05181 1.90378 A21 1.97518 -0.00149 -0.02167 0.00323 -0.01701 1.95817 A22 1.91604 0.00214 0.01369 0.00720 0.02100 1.93704 A23 1.89969 0.00212 0.00146 0.02582 0.02593 1.92562 A24 1.85982 0.00052 -0.00238 -0.00017 -0.00262 1.85721 A25 1.93826 -0.00261 0.00955 -0.02690 -0.01772 1.92054 A26 1.87182 -0.00064 0.00072 -0.01044 -0.01006 1.86176 A27 2.09749 0.00098 0.00652 -0.01772 -0.01110 2.08639 A28 2.05354 -0.00489 -0.02006 0.01903 -0.00172 2.05182 A29 2.13155 0.00386 0.01350 -0.00249 0.01089 2.14244 A30 2.07399 -0.00216 -0.02313 0.01505 -0.00749 2.06650 A31 2.08477 -0.00038 0.00936 -0.01601 -0.00800 2.07677 A32 2.12439 0.00251 0.01375 0.00046 0.01277 2.13716 A33 1.84683 0.00269 0.01016 0.02662 0.03674 1.88357 A34 1.90262 -0.01239 -0.02218 -0.05566 -0.08000 1.82263 A35 1.75564 -0.00166 -0.00871 -0.06629 -0.07532 1.68032 A36 2.25345 0.00475 0.00741 0.02354 0.03092 2.28436 A37 1.75255 -0.01454 -0.02796 -0.07049 -0.09896 1.65359 A38 1.92040 0.00211 -0.00461 0.06107 0.05512 1.97551 A39 1.99910 -0.00534 0.00393 -0.01260 -0.01797 1.98113 A40 1.78583 0.01189 0.02964 0.05203 0.08223 1.86806 A41 1.78383 0.01161 0.01041 0.04710 0.05882 1.84265 A42 1.97527 -0.00465 -0.01372 -0.06582 -0.08322 1.89206 A43 1.88105 -0.01239 -0.01958 -0.05826 -0.08182 1.79923 A44 1.96828 -0.00160 -0.00124 0.04824 0.04782 2.01611 A45 1.80402 0.00881 0.03143 0.04952 0.08211 1.88613 A46 2.02816 0.00037 -0.00117 -0.00686 -0.02019 2.00797 A47 1.93498 -0.01054 -0.00966 -0.06102 -0.07170 1.86328 A48 2.24643 0.00372 0.01002 0.02200 0.03254 2.27897 A49 2.10177 0.00683 -0.00035 0.03900 0.03913 2.14090 A50 1.94431 -0.01243 -0.00806 -0.06494 -0.07373 1.87059 A51 2.24023 0.00442 0.00576 0.02402 0.03016 2.27039 A52 2.09856 0.00801 0.00238 0.04076 0.04341 2.14197 A53 1.95421 0.00216 -0.04342 0.02397 -0.01959 1.93462 D1 -0.79518 0.00194 -0.00028 0.04550 0.04569 -0.74949 D2 3.05574 -0.00052 -0.00539 -0.00918 -0.01529 3.04045 D3 1.12521 -0.00595 0.00471 -0.01762 -0.01492 1.11029 D4 1.44064 -0.00248 0.00258 0.00497 0.00530 1.44594 D5 1.30523 0.00394 -0.00127 0.05524 0.05528 1.36052 D6 -1.12703 0.00149 -0.00638 0.00057 -0.00570 -1.13273 D7 -3.05757 -0.00395 0.00373 -0.00787 -0.00533 -3.06289 D8 -2.74213 -0.00048 0.00159 0.01471 0.01489 -2.72724 D9 -2.92911 0.00216 0.00040 0.02581 0.02774 -2.90137 D10 0.92182 -0.00030 -0.00471 -0.02886 -0.03324 0.88858 D11 -1.00872 -0.00574 0.00540 -0.03730 -0.03287 -1.04159 D12 -0.69328 -0.00226 0.00326 -0.01472 -0.01265 -0.70594 D13 0.07034 -0.00080 0.00045 0.00412 0.00434 0.07468 D14 2.14565 0.00037 -0.00689 0.01094 0.00421 2.14987 D15 -2.09359 0.00204 0.00233 0.01739 0.02010 -2.07349 D16 -2.00278 -0.00082 0.01165 -0.00233 0.00905 -1.99372 D17 0.07254 0.00035 0.00431 0.00449 0.00892 0.08146 D18 2.11648 0.00202 0.01353 0.01095 0.02481 2.14129 D19 2.22298 -0.00234 0.00235 -0.00362 -0.00197 2.22101 D20 -1.98489 -0.00117 -0.00498 0.00320 -0.00210 -1.98699 D21 0.05905 0.00050 0.00423 0.00965 0.01379 0.07284 D22 -2.35524 -0.00589 -0.00678 -0.09138 -0.09907 -2.45431 D23 0.82289 -0.00446 -0.00575 -0.05543 -0.06127 0.76162 D24 0.07251 -0.00546 -0.00383 -0.03555 -0.03899 0.03352 D25 -3.03255 -0.00404 -0.00280 0.00039 -0.00119 -3.03374 D26 1.94074 0.00367 -0.00478 -0.02260 -0.02646 1.91428 D27 -1.16432 0.00509 -0.00374 0.01335 0.01134 -1.15298 D28 1.92464 0.00004 -0.01202 -0.03889 -0.04893 1.87571 D29 -1.18042 0.00147 -0.01098 -0.00295 -0.01113 -1.19155 D30 -1.00787 -0.00098 -0.01914 0.00492 -0.01601 -1.02388 D31 -2.91727 -0.01055 -0.04882 -0.04323 -0.09009 -3.00736 D32 1.06773 0.00259 0.02311 -0.02225 0.00142 1.06915 D33 -0.84167 -0.00697 -0.00656 -0.07040 -0.07266 -0.91433 D34 0.66064 -0.00203 -0.00245 -0.03837 -0.04141 0.61923 D35 -1.44686 -0.00415 -0.00465 -0.04914 -0.05548 -1.50234 D36 2.80332 -0.00232 -0.00911 -0.02249 -0.03306 2.77026 D37 2.94890 0.00736 0.03481 0.06973 0.10632 3.05522 D38 0.84140 0.00524 0.03262 0.05896 0.09225 0.93365 D39 -1.19161 0.00707 0.02815 0.08561 0.11467 -1.07694 D40 -1.23580 0.00255 -0.00243 0.02511 0.02518 -1.21063 D41 2.93988 0.00043 -0.00462 0.01434 0.01111 2.95099 D42 0.90687 0.00226 -0.00908 0.04098 0.03353 0.94040 D43 -0.72091 0.00258 0.00568 0.02423 0.03055 -0.69036 D44 2.42986 0.00578 0.01279 0.08474 0.09913 2.52899 D45 -2.99877 -0.00684 -0.03067 -0.08465 -0.11753 -3.11631 D46 0.15200 -0.00364 -0.02357 -0.02414 -0.04895 0.10305 D47 1.18324 -0.00219 0.00522 -0.04458 -0.04182 1.14142 D48 -1.94917 0.00101 0.01233 0.01592 0.02677 -1.92241 D49 1.14213 0.00155 0.02253 -0.00314 0.01974 1.16187 D50 -0.97953 -0.00149 0.02434 -0.05714 -0.02867 -1.00820 D51 3.03619 0.01187 0.05539 0.05124 0.10292 3.13912 D52 -0.92036 -0.00362 -0.02508 0.01501 -0.01071 -0.93107 D53 -3.04201 -0.00666 -0.02326 -0.03900 -0.05912 -3.10114 D54 0.97371 0.00670 0.00779 0.06939 0.07247 1.04618 D55 -3.03952 -0.00127 -0.00328 0.00294 -0.00016 -3.03967 D56 1.12201 -0.00431 -0.00146 -0.05107 -0.04857 1.07345 D57 -1.14545 0.00905 0.02959 0.05732 0.08303 -1.06242 D58 -0.03550 0.00106 -0.00011 0.01622 0.01685 -0.01866 D59 3.09669 -0.00223 -0.00737 -0.04581 -0.05437 3.04232 D60 -3.13980 0.00258 0.00110 0.05324 0.05645 -3.08335 D61 -0.00761 -0.00070 -0.00616 -0.00879 -0.01476 -0.02237 D62 -0.07492 0.00017 0.00187 0.00135 0.00354 -0.07138 D63 2.05153 0.00105 -0.00867 -0.02322 -0.03282 2.01872 D64 -2.02735 0.00667 0.00997 0.03180 0.04016 -1.98719 D65 -0.08325 -0.00163 -0.00123 0.00543 0.00469 -0.07856 D66 2.04320 -0.00075 -0.01177 -0.01913 -0.03167 2.01153 D67 -2.03568 0.00486 0.00686 0.03589 0.04131 -1.99438 D68 -2.23467 -0.00611 0.01114 0.01552 0.02891 -2.20576 D69 -0.10822 -0.00523 0.00060 -0.00904 -0.00745 -0.11567 D70 2.09608 0.00038 0.01923 0.04598 0.06552 2.16160 D71 1.91662 -0.00765 -0.00750 -0.02902 -0.03500 1.88162 D72 -2.24011 -0.00676 -0.01804 -0.05358 -0.07136 -2.31147 D73 -0.03581 -0.00115 0.00059 0.00144 0.00162 -0.03419 D74 1.96153 0.00343 0.01490 0.02158 0.03123 1.99277 D75 -1.16644 0.00333 0.00994 0.03563 0.04108 -1.12536 D76 2.35293 0.00348 0.00666 0.00546 0.00897 2.36190 D77 -0.77504 0.00337 0.00170 0.01951 0.01882 -0.75622 D78 -2.06592 -0.00793 -0.01724 -0.11232 -0.12822 -2.19414 D79 1.08929 -0.00804 -0.02219 -0.09827 -0.11837 0.97092 D80 0.01138 -0.00042 -0.00277 -0.01136 -0.01309 -0.00171 D81 -3.11659 -0.00052 -0.00773 0.00269 -0.00324 -3.11984 D82 -1.82904 -0.01033 -0.01641 -0.04621 -0.05750 -1.88654 D83 1.30933 -0.00963 -0.01571 -0.05195 -0.06362 1.24571 D84 0.05102 0.00181 0.00208 0.00589 0.00775 0.05877 D85 -3.09379 0.00251 0.00279 0.00015 0.00162 -3.09216 D86 2.21664 0.00664 0.02249 0.10054 0.12389 2.34053 D87 -0.92817 0.00734 0.02320 0.09481 0.11776 -0.81040 D88 -0.04746 -0.00207 -0.00193 -0.01314 -0.01332 -0.06078 D89 3.09705 -0.00270 -0.00261 -0.00793 -0.00780 3.08925 D90 0.02122 0.00180 0.00438 0.01735 0.01919 0.04041 D91 -3.13273 0.00188 0.00894 0.00454 0.01021 -3.12252 Item Value Threshold Converged? Maximum Force 0.034403 0.000450 NO RMS Force 0.006077 0.000300 NO Maximum Displacement 0.262237 0.001800 NO RMS Displacement 0.063273 0.001200 NO Predicted change in Energy=-3.660084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.484621 0.335292 0.595685 2 6 0 1.467690 1.191359 -0.113930 3 6 0 0.865553 -1.416786 -0.291710 4 6 0 2.103379 -1.169229 0.543493 5 1 0 3.433996 0.506347 0.098942 6 1 0 2.597624 0.664554 1.619284 7 1 0 2.898677 -1.756507 0.094749 8 1 0 1.959159 -1.554847 1.542566 9 6 0 0.986164 0.703282 -1.363156 10 1 0 0.821391 1.388810 -2.170208 11 6 0 0.674529 -0.604693 -1.442912 12 1 0 0.223088 -1.036243 -2.313942 13 1 0 0.624577 -2.456491 -0.416265 14 1 0 1.613205 2.245350 -0.036580 15 6 0 -0.402698 0.893986 1.089744 16 1 0 -0.276563 1.300265 2.083673 17 6 0 -0.697072 -0.442696 1.087251 18 1 0 -0.653960 -0.926929 2.043033 19 6 0 -1.969795 -0.633346 0.341582 20 6 0 -1.467931 1.577995 0.297275 21 8 0 -2.339671 0.605325 -0.136493 22 8 0 -2.611216 -1.623145 0.136166 23 8 0 -1.600818 2.735219 0.022350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506835 0.000000 3 C 2.545315 2.682647 0.000000 4 C 1.552950 2.531537 1.513625 0.000000 5 H 1.085047 2.093064 3.232328 2.185342 0.000000 6 H 1.081174 2.135018 3.314203 2.182742 1.742408 7 H 2.190435 3.283472 2.097225 1.085709 2.325315 8 H 2.178376 3.244560 2.140001 1.080578 2.916798 9 C 2.493561 1.425009 2.378493 2.896510 2.858040 10 H 3.395054 2.164478 3.376695 3.943504 3.571202 11 C 2.883727 2.370886 1.421707 2.511199 3.350579 12 H 3.932120 3.369169 2.155689 3.423173 4.302502 13 H 3.503978 3.756202 1.074510 2.182896 4.115420 14 H 2.192589 1.066797 3.746373 3.498014 2.521463 15 C 2.982087 2.244016 2.975995 3.291758 3.981478 16 H 3.281679 2.807799 3.785398 3.759612 4.282255 17 C 3.312110 2.966338 2.300475 2.943816 4.352374 18 H 3.679498 3.693376 2.828410 3.148055 4.748173 19 C 4.565594 3.918334 3.008993 4.113234 5.527995 20 C 4.154037 2.989389 3.841974 4.512441 5.021619 21 O 4.887002 3.852264 3.792952 4.832403 5.779312 22 O 5.478521 4.962001 3.509072 4.753879 6.409423 23 O 4.772753 3.437705 4.839501 5.407160 5.506641 6 7 8 9 10 6 H 0.000000 7 H 2.876869 0.000000 8 H 2.310685 1.737680 0.000000 9 C 3.390169 3.440022 3.806453 0.000000 10 H 4.247327 4.397518 4.872814 1.071649 0.000000 11 C 3.832274 2.939033 3.386170 1.346950 2.127106 12 H 4.899122 3.671423 4.260933 2.124200 2.501901 13 H 4.216313 2.433648 2.535959 3.318360 4.231003 14 H 2.491963 4.205300 4.129756 2.128605 2.431666 15 C 3.055320 4.349046 3.432230 2.825247 3.517176 16 H 2.980056 4.835475 3.666458 3.719072 4.394183 17 C 3.516260 3.954816 2.915435 3.186070 4.033755 18 H 3.644884 4.135847 2.733704 4.117003 5.028986 19 C 4.917152 5.002443 4.210488 3.664751 4.264847 20 C 4.371592 5.497926 4.807328 3.089456 3.371240 21 O 5.240528 5.750827 5.095637 3.546192 3.839552 22 O 5.879219 5.511662 4.782359 4.538874 5.116056 23 O 4.946187 6.358168 5.778336 3.569436 3.533727 11 12 13 14 15 11 C 0.000000 12 H 1.071787 0.000000 13 H 2.117937 2.404054 0.000000 14 H 3.313854 4.229380 4.819633 0.000000 15 C 3.133816 3.962634 3.814322 2.675566 0.000000 16 H 4.119495 5.004791 4.601626 2.993306 1.081142 17 C 2.882579 3.573108 2.839487 3.718329 1.368715 18 H 3.744400 4.445716 3.165811 4.419070 2.070658 19 C 3.190250 3.467401 3.260208 4.611702 2.312636 20 C 3.518879 4.063525 4.600522 3.170209 1.493519 21 O 3.500896 3.742160 4.270803 4.280758 2.310594 22 O 3.785083 3.792197 3.386739 5.730692 3.481783 23 O 4.298745 4.796751 5.665564 3.251675 2.442327 16 17 18 19 20 16 H 0.000000 17 C 2.051243 0.000000 18 H 2.259308 1.072315 0.000000 19 C 3.104959 1.487344 2.170841 0.000000 20 C 2.165113 2.302494 3.159883 2.268008 0.000000 21 O 3.109420 2.300875 3.152737 1.378285 1.376288 22 O 4.217786 2.441714 2.819878 1.197213 3.402992 23 O 2.839330 3.471298 4.288475 3.403716 1.196833 21 22 23 21 O 0.000000 22 O 2.261451 0.000000 23 O 2.259996 4.475399 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537649 0.645607 -0.656943 2 6 0 -1.415519 1.319014 0.089984 3 6 0 -1.312191 -1.349916 0.340436 4 6 0 -2.442375 -0.901446 -0.561019 5 1 0 -3.461885 0.999804 -0.212353 6 1 0 -2.539508 0.964019 -1.690165 7 1 0 -3.352452 -1.321936 -0.144232 8 1 0 -2.324259 -1.332037 -1.545035 9 6 0 -1.091738 0.782852 1.369964 10 1 0 -0.842240 1.446873 2.173243 11 6 0 -1.029983 -0.557610 1.486674 12 1 0 -0.707404 -1.042269 2.386550 13 1 0 -1.272623 -2.412670 0.493931 14 1 0 -1.360976 2.379551 -0.011710 15 6 0 0.423301 0.654465 -1.011254 16 1 0 0.421299 1.051720 -2.016764 17 6 0 0.466498 -0.713009 -0.972117 18 1 0 0.380507 -1.205185 -1.920920 19 6 0 1.645653 -1.114190 -0.159195 20 6 0 1.557297 1.152032 -0.176341 21 8 0 2.213809 0.047677 0.317180 22 8 0 2.083720 -2.199047 0.094771 23 8 0 1.887442 2.272037 0.086340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2542167 0.7890914 0.6130253 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 806.3178634853 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.571946306 A.U. after 16 cycles Convg = 0.4396D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003433024 -0.002196435 0.011237936 2 6 -0.031808574 0.002448541 -0.004494860 3 6 -0.019820992 0.009756129 -0.003962113 4 6 -0.002544473 0.000318209 0.008800803 5 1 -0.000224063 -0.001331116 -0.000414554 6 1 0.000739221 -0.000561378 0.000708815 7 1 0.001347115 0.002968029 -0.000346498 8 1 0.000158372 -0.000939196 0.000536824 9 6 0.008810898 0.019514479 0.013307693 10 1 -0.006980155 -0.000032592 0.001293292 11 6 0.001075239 -0.023881058 0.009080477 12 1 -0.003527850 0.002452376 0.000437593 13 1 -0.009052878 0.000796137 0.007476514 14 1 -0.000894707 0.005670495 0.002774530 15 6 0.022674419 0.036597579 0.000791735 16 1 0.018686940 0.011823487 -0.011117296 17 6 0.005626378 -0.046566648 -0.009083453 18 1 0.009201553 -0.016531245 -0.007978038 19 6 0.002971197 -0.026340664 -0.007049252 20 6 0.014336530 0.023125390 -0.009939995 21 8 -0.006344089 0.002064450 -0.008132285 22 8 0.002048762 0.009895809 0.002496146 23 8 -0.003045819 -0.009050777 0.003575985 ------------------------------------------------------------------- Cartesian Forces: Max 0.046566648 RMS 0.012281134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046701958 RMS 0.006710256 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.83D-02 DEPred=-3.66D-02 R= 7.73D-01 SS= 1.41D+00 RLast= 7.44D-01 DXNew= 8.4853D-01 2.2331D+00 Trust test= 7.73D-01 RLast= 7.44D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00630 0.00926 0.00969 0.01078 Eigenvalues --- 0.01386 0.01519 0.01646 0.01690 0.02635 Eigenvalues --- 0.02769 0.02921 0.03343 0.03550 0.03937 Eigenvalues --- 0.04321 0.04518 0.04915 0.05244 0.05635 Eigenvalues --- 0.06579 0.07192 0.07597 0.08222 0.08810 Eigenvalues --- 0.09053 0.09665 0.10249 0.10545 0.11725 Eigenvalues --- 0.12706 0.14748 0.15924 0.15943 0.19028 Eigenvalues --- 0.19810 0.22730 0.24054 0.24714 0.24996 Eigenvalues --- 0.25367 0.26642 0.27049 0.27862 0.28098 Eigenvalues --- 0.31019 0.31162 0.32417 0.35513 0.35595 Eigenvalues --- 0.35631 0.35653 0.36342 0.36753 0.36786 Eigenvalues --- 0.36799 0.44428 0.47829 0.51411 1.08159 Eigenvalues --- 1.085491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.72039125D-02 EMin= 3.52911744D-03 Quartic linear search produced a step of -0.03903. Iteration 1 RMS(Cart)= 0.05218401 RMS(Int)= 0.00196421 Iteration 2 RMS(Cart)= 0.00166286 RMS(Int)= 0.00100190 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00100190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100190 Iteration 1 RMS(Cart)= 0.00004807 RMS(Int)= 0.00003006 Iteration 2 RMS(Cart)= 0.00001535 RMS(Int)= 0.00003325 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00003756 Iteration 4 RMS(Cart)= 0.00000534 RMS(Int)= 0.00004081 Iteration 5 RMS(Cart)= 0.00000326 RMS(Int)= 0.00004297 Iteration 6 RMS(Cart)= 0.00000199 RMS(Int)= 0.00004434 Iteration 7 RMS(Cart)= 0.00000121 RMS(Int)= 0.00004520 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00004573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84751 0.00888 0.00017 0.01617 0.01615 2.86365 R2 2.93465 0.00735 -0.00140 0.02036 0.01897 2.95362 R3 2.05044 -0.00022 -0.00018 0.00075 0.00058 2.05102 R4 2.04312 0.00058 0.00003 0.00082 0.00085 2.04397 R5 2.69288 -0.01162 0.00261 -0.05463 -0.05201 2.64087 R6 2.01595 0.00936 -0.00027 0.01040 0.01054 2.02649 R7 4.24058 -0.02118 0.00000 0.00000 0.00000 4.24058 R8 5.30597 -0.01704 0.00384 -0.12170 -0.11808 5.18789 R9 2.86034 0.00687 0.00075 0.00491 0.00592 2.86626 R10 2.68664 -0.00857 0.00309 -0.05932 -0.05571 2.63092 R11 2.03053 0.00039 -0.00023 0.00179 0.00156 2.03209 R12 4.34727 -0.04166 0.00000 0.00000 0.00000 4.34727 R13 2.05169 -0.00048 -0.00010 -0.00005 -0.00015 2.05154 R14 2.04200 0.00081 0.00002 0.00124 0.00126 2.04325 R15 2.02512 0.00008 0.00009 -0.00058 -0.00049 2.02463 R16 2.54537 0.02076 -0.00244 0.04489 0.04299 2.58835 R17 2.02538 0.00014 0.00012 -0.00064 -0.00052 2.02486 R18 5.05609 -0.00702 -0.00217 0.02079 0.01805 5.07414 R19 2.04306 0.00655 -0.00017 -0.00155 -0.00137 2.04170 R20 2.58650 0.04670 0.01658 0.07346 0.09053 2.67703 R21 2.82234 0.00210 -0.00016 0.00338 0.00354 2.82588 R22 2.02638 0.00072 0.00002 0.00112 0.00114 2.02752 R23 2.81067 0.00112 0.00004 -0.00169 -0.00134 2.80933 R24 2.60458 0.01462 -0.00136 0.03656 0.03433 2.63891 R25 2.26240 -0.00971 -0.00004 -0.00671 -0.00675 2.25566 R26 2.60081 0.01340 -0.00105 0.03274 0.03082 2.63163 R27 2.26169 -0.00923 -0.00008 -0.00606 -0.00614 2.25555 A1 1.94862 0.00271 0.00017 0.01262 0.01185 1.96047 A2 1.86015 -0.00053 0.00036 -0.01106 -0.01036 1.84979 A3 1.92130 -0.00012 0.00066 0.00228 0.00293 1.92424 A4 1.93066 -0.00304 -0.00058 -0.01741 -0.01780 1.91286 A5 1.93106 0.00030 -0.00100 0.01246 0.01170 1.94277 A6 1.86917 0.00055 0.00044 -0.00040 -0.00002 1.86915 A7 2.03342 -0.00030 -0.00192 0.03249 0.02800 2.06142 A8 2.02095 0.00052 0.00016 0.01140 0.01106 2.03200 A9 1.80763 -0.00649 0.00226 -0.05473 -0.05168 1.75595 A10 1.64356 -0.00517 0.00205 -0.04846 -0.04518 1.59838 A11 2.03538 0.00206 0.00001 0.00411 0.00396 2.03934 A12 1.71448 -0.00135 0.00160 -0.02926 -0.02642 1.68806 A13 2.08231 0.00113 0.00094 -0.01127 -0.01012 2.07220 A14 1.56046 0.00052 -0.00020 -0.01595 -0.01588 1.54459 A15 2.05247 -0.00118 -0.00229 0.03992 0.03492 2.08739 A16 1.98845 0.00454 -0.00111 0.03949 0.03336 2.02182 A17 1.72691 -0.00297 0.00220 -0.05117 -0.04850 1.67841 A18 2.01386 0.00128 -0.00127 0.02854 0.02299 2.03685 A19 1.72363 0.00139 0.00184 -0.02624 -0.02337 1.70026 A20 1.90378 -0.00543 0.00202 -0.07851 -0.07537 1.82840 A21 1.95817 0.00095 0.00066 -0.00057 -0.00033 1.95784 A22 1.93704 -0.00414 -0.00082 -0.01762 -0.01809 1.91895 A23 1.92562 0.00199 -0.00101 0.01597 0.01481 1.94043 A24 1.85721 0.00124 0.00010 -0.00296 -0.00292 1.85428 A25 1.92054 -0.00060 0.00069 0.00281 0.00359 1.92413 A26 1.86176 0.00047 0.00039 0.00170 0.00214 1.86390 A27 2.08639 0.00072 0.00043 -0.00687 -0.00622 2.08017 A28 2.05182 0.00147 0.00007 0.01729 0.01666 2.06848 A29 2.14244 -0.00222 -0.00042 -0.01251 -0.01275 2.12970 A30 2.06650 0.00342 0.00029 0.01203 0.01190 2.07839 A31 2.07677 -0.00006 0.00031 -0.00312 -0.00313 2.07364 A32 2.13716 -0.00346 -0.00050 -0.01245 -0.01309 2.12407 A33 1.88357 -0.00292 -0.00143 -0.00327 -0.00513 1.87844 A34 1.82263 -0.00309 0.00312 -0.05557 -0.05289 1.76974 A35 1.68032 -0.00450 0.00294 -0.08757 -0.08276 1.59756 A36 2.28436 -0.00074 -0.00121 -0.00352 -0.00505 2.27932 A37 1.65359 -0.00238 0.00386 -0.04966 -0.04633 1.60727 A38 1.97551 0.00788 -0.00215 0.08970 0.08531 2.06082 A39 1.98113 -0.00031 0.00070 0.03149 0.02757 2.00870 A40 1.86806 -0.00151 -0.00321 0.00560 0.00181 1.86987 A41 1.84265 0.00161 -0.00230 0.00067 -0.00220 1.84046 A42 1.89206 -0.00579 0.00325 -0.08669 -0.08197 1.81009 A43 1.79923 -0.00305 0.00319 -0.04946 -0.04627 1.75296 A44 2.01611 0.00625 -0.00187 0.08324 0.07996 2.09607 A45 1.88613 -0.00270 -0.00320 0.00741 0.00368 1.88981 A46 2.00797 0.00251 0.00079 0.02542 0.02023 2.02820 A47 1.86328 -0.00204 0.00280 -0.02360 -0.02011 1.84317 A48 2.27897 0.00407 -0.00127 0.02116 0.01955 2.29852 A49 2.14090 -0.00203 -0.00153 0.00244 0.00056 2.14146 A50 1.87059 -0.00273 0.00288 -0.02377 -0.02017 1.85042 A51 2.27039 0.00447 -0.00118 0.01967 0.01813 2.28851 A52 2.14197 -0.00174 -0.00169 0.00423 0.00216 2.14413 A53 1.93462 0.00905 0.00076 0.03514 0.03547 1.97008 D1 -0.74949 0.00553 -0.00178 0.07703 0.07566 -0.67383 D2 3.04045 0.00141 0.00060 0.00540 0.00599 3.04644 D3 1.11029 -0.00003 0.00058 0.02289 0.02390 1.13419 D4 1.44594 0.00330 -0.00021 0.04572 0.04527 1.49121 D5 1.36052 0.00304 -0.00216 0.05601 0.05411 1.41463 D6 -1.13273 -0.00108 0.00022 -0.01562 -0.01557 -1.14829 D7 -3.06289 -0.00252 0.00021 0.00187 0.00235 -3.06054 D8 -2.72724 0.00081 -0.00058 0.02469 0.02372 -2.70352 D9 -2.90137 0.00334 -0.00108 0.05060 0.04987 -2.85150 D10 0.88858 -0.00078 0.00130 -0.02102 -0.01981 0.86877 D11 -1.04159 -0.00222 0.00128 -0.00353 -0.00189 -1.04348 D12 -0.70594 0.00111 0.00049 0.01929 0.01948 -0.68646 D13 0.07468 -0.00034 -0.00017 0.00768 0.00744 0.08212 D14 2.14987 -0.00095 -0.00016 -0.00839 -0.00850 2.14136 D15 -2.07349 -0.00169 -0.00078 -0.00718 -0.00796 -2.08145 D16 -1.99372 0.00057 -0.00035 0.02484 0.02453 -1.96920 D17 0.08146 -0.00003 -0.00035 0.00878 0.00858 0.09005 D18 2.14129 -0.00077 -0.00097 0.00999 0.00913 2.15042 D19 2.22101 0.00163 0.00008 0.02848 0.02854 2.24955 D20 -1.98699 0.00102 0.00008 0.01241 0.01260 -1.97439 D21 0.07284 0.00028 -0.00054 0.01362 0.01314 0.08598 D22 -2.45431 -0.00726 0.00387 -0.12264 -0.11883 -2.57314 D23 0.76162 -0.00666 0.00239 -0.09168 -0.08974 0.67188 D24 0.03352 -0.00370 0.00152 -0.04756 -0.04615 -0.01263 D25 -3.03374 -0.00310 0.00005 -0.01661 -0.01706 -3.05080 D26 1.91428 0.00118 0.00103 -0.05261 -0.05163 1.86265 D27 -1.15298 0.00179 -0.00044 -0.02166 -0.02254 -1.17552 D28 1.87571 -0.00076 0.00191 -0.07345 -0.07113 1.80458 D29 -1.19155 -0.00016 0.00043 -0.04250 -0.04204 -1.23359 D30 -1.02388 -0.00037 0.00062 -0.02019 -0.01951 -1.04339 D31 -3.00736 0.00402 0.00352 0.00073 0.00400 -3.00336 D32 1.06915 -0.00316 -0.00006 -0.01264 -0.01265 1.05650 D33 -0.91433 0.00123 0.00284 0.00828 0.01086 -0.90347 D34 0.61923 -0.00551 0.00162 -0.07959 -0.07858 0.54066 D35 -1.50234 -0.00178 0.00217 -0.05557 -0.05426 -1.55660 D36 2.77026 -0.00271 0.00129 -0.05736 -0.05697 2.71329 D37 3.05522 0.00119 -0.00415 0.07369 0.07097 3.12618 D38 0.93365 0.00492 -0.00360 0.09772 0.09528 1.02893 D39 -1.07694 0.00399 -0.00448 0.09592 0.09257 -0.98437 D40 -1.21063 -0.00504 -0.00098 -0.03116 -0.03181 -1.24243 D41 2.95099 -0.00132 -0.00043 -0.00714 -0.00749 2.94350 D42 0.94040 -0.00224 -0.00131 -0.00893 -0.01020 0.93020 D43 -0.69036 0.00445 -0.00119 0.06968 0.06957 -0.62079 D44 2.52899 0.00587 -0.00387 0.12011 0.11722 2.64621 D45 -3.11631 -0.00362 0.00459 -0.09021 -0.08538 3.08150 D46 0.10305 -0.00219 0.00191 -0.03978 -0.03773 0.06532 D47 1.14142 0.00143 0.00163 0.00661 0.00843 1.14985 D48 -1.92241 0.00286 -0.00104 0.05704 0.05608 -1.86633 D49 1.16187 0.00036 -0.00077 0.01451 0.01295 1.17481 D50 -1.00820 -0.00480 0.00112 -0.03646 -0.03497 -1.04316 D51 3.13912 -0.00325 -0.00402 0.00297 -0.00178 3.13733 D52 -0.93107 0.00202 0.00042 -0.00648 -0.00598 -0.93705 D53 -3.10114 -0.00314 0.00231 -0.05744 -0.05389 3.12816 D54 1.04618 -0.00159 -0.00283 -0.01801 -0.02071 1.02547 D55 -3.03967 0.00198 0.00001 0.00464 0.00485 -3.03482 D56 1.07345 -0.00318 0.00190 -0.04633 -0.04306 1.03039 D57 -1.06242 -0.00162 -0.00324 -0.00689 -0.00988 -1.07230 D58 -0.01866 0.00093 -0.00066 0.01213 0.01191 -0.00675 D59 3.04232 -0.00037 0.00212 -0.03965 -0.03666 3.00567 D60 -3.08335 0.00142 -0.00220 0.04384 0.04152 -3.04183 D61 -0.02237 0.00011 0.00058 -0.00794 -0.00705 -0.02941 D62 -0.07138 0.00065 -0.00014 0.00824 0.00836 -0.06302 D63 2.01872 -0.00177 0.00128 -0.05083 -0.05043 1.96829 D64 -1.98719 0.00450 -0.00157 0.06077 0.05995 -1.92724 D65 -0.07856 0.00071 -0.00018 0.01611 0.01607 -0.06250 D66 2.01153 -0.00172 0.00124 -0.04297 -0.04272 1.96882 D67 -1.99438 0.00455 -0.00161 0.06864 0.06766 -1.92672 D68 -2.20576 -0.00107 -0.00113 0.05193 0.05226 -2.15350 D69 -0.11567 -0.00350 0.00029 -0.00714 -0.00652 -0.12219 D70 2.16160 0.00277 -0.00256 0.10446 0.10386 2.26546 D71 1.88162 -0.00496 0.00137 -0.05438 -0.05343 1.82820 D72 -2.31147 -0.00738 0.00278 -0.11345 -0.11221 -2.42368 D73 -0.03419 -0.00111 -0.00006 -0.00184 -0.00183 -0.03603 D74 1.99277 -0.00326 -0.00122 -0.01664 -0.01787 1.97490 D75 -1.12536 -0.00310 -0.00160 -0.02315 -0.02476 -1.15012 D76 2.36190 -0.00067 -0.00035 -0.01762 -0.01752 2.34438 D77 -0.75622 -0.00051 -0.00073 -0.02413 -0.02442 -0.78064 D78 -2.19414 -0.00674 0.00500 -0.13176 -0.12720 -2.32134 D79 0.97092 -0.00658 0.00462 -0.13827 -0.13410 0.83682 D80 -0.00171 0.00206 0.00051 0.00981 0.01015 0.00844 D81 -3.11984 0.00222 0.00013 0.00331 0.00326 -3.11658 D82 -1.88654 0.00003 0.00224 0.01008 0.01260 -1.87394 D83 1.24571 -0.00037 0.00248 0.01046 0.01303 1.25874 D84 0.05877 -0.00054 -0.00030 -0.00822 -0.00848 0.05029 D85 -3.09216 -0.00094 -0.00006 -0.00785 -0.00805 -3.10021 D86 2.34053 0.00778 -0.00483 0.13472 0.13041 2.47095 D87 -0.81040 0.00737 -0.00460 0.13509 0.13084 -0.67956 D88 -0.06078 0.00136 0.00052 0.01349 0.01418 -0.04660 D89 3.08925 0.00169 0.00030 0.01301 0.01365 3.10290 D90 0.04041 -0.00226 -0.00075 -0.01455 -0.01542 0.02499 D91 -3.12252 -0.00231 -0.00040 -0.00834 -0.00894 -3.13146 Item Value Threshold Converged? Maximum Force 0.044855 0.000450 NO RMS Force 0.005480 0.000300 NO Maximum Displacement 0.236515 0.001800 NO RMS Displacement 0.052080 0.001200 NO Predicted change in Energy=-1.819920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.459260 0.345385 0.616495 2 6 0 1.469891 1.212706 -0.135356 3 6 0 0.871408 -1.428011 -0.314584 4 6 0 2.077528 -1.169493 0.568024 5 1 0 3.417892 0.495008 0.130051 6 1 0 2.562333 0.692400 1.635742 7 1 0 2.894322 -1.743814 0.141889 8 1 0 1.905210 -1.560881 1.561105 9 6 0 0.942001 0.722820 -1.332984 10 1 0 0.699541 1.411222 -2.117324 11 6 0 0.637844 -0.610053 -1.416711 12 1 0 0.119255 -1.017264 -2.261328 13 1 0 0.566114 -2.455389 -0.401958 14 1 0 1.617855 2.272754 -0.069099 15 6 0 -0.373557 0.909198 1.107701 16 1 0 -0.170216 1.377198 2.060032 17 6 0 -0.675819 -0.474753 1.095938 18 1 0 -0.588983 -1.052087 1.996106 19 6 0 -1.919234 -0.673736 0.305739 20 6 0 -1.408728 1.593371 0.273120 21 8 0 -2.265800 0.591034 -0.174182 22 8 0 -2.557522 -1.652712 0.062893 23 8 0 -1.546663 2.741969 -0.020712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515380 0.000000 3 C 2.555996 2.713613 0.000000 4 C 1.562986 2.557115 1.516757 0.000000 5 H 1.085353 2.092902 3.221845 2.181504 0.000000 6 H 1.081623 2.144979 3.340530 2.200387 1.743000 7 H 2.186157 3.293460 2.097685 1.085628 2.299259 8 H 2.198433 3.280285 2.145835 1.081244 2.926227 9 C 2.499000 1.397487 2.380798 2.912748 2.884859 10 H 3.421459 2.135660 3.367589 3.971149 3.644115 11 C 2.892117 2.378366 1.392225 2.514922 3.367833 12 H 3.951494 3.364037 2.127031 3.444306 4.345880 13 H 3.530664 3.787191 1.075335 2.208793 4.137695 14 H 2.211957 1.072374 3.783267 3.530763 2.537750 15 C 2.929850 2.244016 3.005891 3.258838 3.937314 16 H 3.172157 2.745312 3.820076 3.709996 4.168646 17 C 3.275853 2.994608 2.300475 2.888300 4.316462 18 H 3.626022 3.729796 2.759230 3.027124 4.683024 19 C 4.506260 3.903767 2.956588 4.035922 5.466419 20 C 4.078811 2.932270 3.830557 4.458067 4.952083 21 O 4.797052 3.787265 3.733408 4.744979 5.692639 22 O 5.428348 4.946714 3.456955 4.687466 6.350022 23 O 4.711376 3.383990 4.829303 5.364784 5.451456 6 7 8 9 10 6 H 0.000000 7 H 2.876969 0.000000 8 H 2.348330 1.739535 0.000000 9 C 3.382268 3.474348 3.810356 0.000000 10 H 4.251141 4.458179 4.880355 1.071388 0.000000 11 C 3.836340 2.967548 3.373081 1.369697 2.140144 12 H 4.907009 3.742236 4.253957 2.136966 2.501002 13 H 4.248022 2.494527 2.539082 3.333034 4.232135 14 H 2.509191 4.219799 4.175751 2.111038 2.404322 15 C 2.990866 4.318599 3.391112 2.778916 3.435746 16 H 2.848823 4.776126 3.631615 3.630123 4.267075 17 C 3.484145 3.907254 2.838620 3.154550 3.971595 18 H 3.619929 4.006248 2.582459 4.071492 4.964724 19 C 4.870285 4.933785 4.121812 3.580844 4.132344 20 C 4.293927 5.447042 4.752935 2.977138 3.192522 21 O 5.157225 5.672590 5.003927 3.413235 3.638922 22 O 5.846906 5.453177 4.708401 4.454019 4.974886 23 O 4.881436 6.314352 5.738649 3.463015 3.348448 11 12 13 14 15 11 C 0.000000 12 H 1.071511 0.000000 13 H 2.107163 2.392728 0.000000 14 H 3.329723 4.227989 4.855131 0.000000 15 C 3.115078 3.912094 3.805588 2.685119 0.000000 16 H 4.085323 4.948878 4.614358 2.921030 1.080419 17 C 2.838560 3.492520 2.776510 3.763914 1.416624 18 H 3.653466 4.316082 3.009022 4.493303 2.163865 19 C 3.083754 3.295950 3.138801 4.618799 2.353283 20 C 3.449501 3.946336 4.555018 3.120718 1.495392 21 O 3.379000 3.554052 4.165611 4.233439 2.307604 22 O 3.672428 3.601518 3.258446 5.732406 3.524870 23 O 4.237563 4.682678 5.623319 3.199481 2.451233 16 17 18 19 20 16 H 0.000000 17 C 2.148217 0.000000 18 H 2.465943 1.072920 0.000000 19 C 3.216043 1.486636 2.184045 0.000000 20 C 2.184879 2.343357 3.261765 2.324103 0.000000 21 O 3.162474 2.297204 3.197141 1.396451 1.392599 22 O 4.343748 2.448586 2.823687 1.193642 3.449780 23 O 2.843713 3.514624 4.402223 3.451438 1.193583 21 22 23 21 O 0.000000 22 O 2.275017 0.000000 23 O 2.273155 4.510216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510325 0.652611 -0.619984 2 6 0 -1.396340 1.339360 0.144076 3 6 0 -1.294871 -1.362238 0.378099 4 6 0 -2.413139 -0.905250 -0.539066 5 1 0 -3.436204 0.983966 -0.160700 6 1 0 -2.525152 0.992770 -1.646620 7 1 0 -3.330580 -1.312597 -0.125593 8 1 0 -2.292859 -1.340686 -1.521418 9 6 0 -0.994113 0.784734 1.362097 10 1 0 -0.647699 1.432450 2.142054 11 6 0 -0.940703 -0.579377 1.473537 12 1 0 -0.524523 -1.057880 2.337229 13 1 0 -1.184580 -2.426174 0.488650 14 1 0 -1.346497 2.407127 0.058199 15 6 0 0.388195 0.680683 -1.046381 16 1 0 0.295418 1.159359 -2.010522 17 6 0 0.432034 -0.734691 -1.006159 18 1 0 0.261502 -1.303852 -1.899541 19 6 0 1.599931 -1.141748 -0.181290 20 6 0 1.511848 1.180641 -0.195710 21 8 0 2.160915 0.047668 0.288457 22 8 0 2.042850 -2.215819 0.092524 23 8 0 1.850743 2.290297 0.084388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2332295 0.8192308 0.6252694 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.7154218061 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.589880488 A.U. after 15 cycles Convg = 0.4479D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003548647 -0.002003712 0.005210045 2 6 -0.021482556 0.000588502 0.005096165 3 6 -0.016040604 0.005279492 0.007944611 4 6 -0.001869355 0.002427564 0.003226234 5 1 0.000222863 -0.001177599 0.000483563 6 1 -0.000132897 -0.001471985 0.000370295 7 1 0.001419719 0.002053320 0.000380996 8 1 0.000314502 0.000548779 -0.000003139 9 6 0.005717936 0.003467616 0.001438111 10 1 -0.006108518 -0.000955132 0.000529740 11 6 0.002215042 -0.005136261 -0.000452853 12 1 -0.002666494 0.002800989 -0.000383352 13 1 -0.003692969 0.001379212 0.005784739 14 1 -0.001105376 0.001285548 0.003998680 15 6 0.004398981 -0.011008788 0.001946338 16 1 0.014672705 0.002621994 -0.010797298 17 6 0.009282692 0.005879064 -0.004122458 18 1 0.009201883 -0.006487164 -0.007190923 19 6 0.009655041 0.003923195 -0.004046018 20 6 0.006196787 -0.005849116 -0.003603773 21 8 -0.004651062 0.001660517 -0.010153245 22 8 0.000430557 0.005761197 0.001858807 23 8 -0.002430230 -0.005587231 0.002484734 ------------------------------------------------------------------- Cartesian Forces: Max 0.021482556 RMS 0.005808092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027901510 RMS 0.003634639 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.79D-02 DEPred=-1.82D-02 R= 9.85D-01 SS= 1.41D+00 RLast= 5.78D-01 DXNew= 1.4270D+00 1.7349D+00 Trust test= 9.85D-01 RLast= 5.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00632 0.00882 0.00965 0.01070 Eigenvalues --- 0.01312 0.01517 0.01618 0.01680 0.01906 Eigenvalues --- 0.02539 0.02864 0.03040 0.03326 0.03794 Eigenvalues --- 0.04358 0.04641 0.04850 0.05257 0.05922 Eigenvalues --- 0.06836 0.07290 0.07742 0.08215 0.09027 Eigenvalues --- 0.09381 0.09880 0.10580 0.10847 0.12049 Eigenvalues --- 0.13003 0.14729 0.15834 0.15895 0.18843 Eigenvalues --- 0.19579 0.22515 0.24591 0.24993 0.25034 Eigenvalues --- 0.25939 0.26843 0.27461 0.28153 0.30538 Eigenvalues --- 0.31131 0.32219 0.35373 0.35514 0.35624 Eigenvalues --- 0.35637 0.35826 0.36374 0.36785 0.36798 Eigenvalues --- 0.37043 0.46483 0.48054 0.54569 1.07721 Eigenvalues --- 1.081731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.02717944D-02 EMin= 3.46652299D-03 Quartic linear search produced a step of 0.59955. Iteration 1 RMS(Cart)= 0.07625667 RMS(Int)= 0.00577134 Iteration 2 RMS(Cart)= 0.00443937 RMS(Int)= 0.00304558 Iteration 3 RMS(Cart)= 0.00002235 RMS(Int)= 0.00304545 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00304545 Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00002350 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00002609 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00002974 Iteration 4 RMS(Cart)= 0.00000453 RMS(Int)= 0.00003253 Iteration 5 RMS(Cart)= 0.00000280 RMS(Int)= 0.00003441 Iteration 6 RMS(Cart)= 0.00000173 RMS(Int)= 0.00003561 Iteration 7 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003637 Iteration 8 RMS(Cart)= 0.00000066 RMS(Int)= 0.00003685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86365 0.00242 0.00968 0.00497 0.01353 2.87718 R2 2.95362 -0.00284 0.01137 -0.01706 -0.00633 2.94728 R3 2.05102 -0.00018 0.00035 -0.00018 0.00017 2.05119 R4 2.04397 -0.00014 0.00051 -0.00061 -0.00010 2.04387 R5 2.64087 -0.00191 -0.03118 -0.02057 -0.05173 2.58914 R6 2.02649 0.00353 0.00632 0.00110 0.00855 2.03504 R7 4.24058 -0.01370 0.00000 0.00000 -0.00002 4.24056 R8 5.18789 -0.01291 -0.07080 -0.15290 -0.22278 4.96511 R9 2.86626 0.00167 0.00355 0.00198 0.00623 2.87248 R10 2.63092 0.00065 -0.03340 -0.01985 -0.05187 2.57906 R11 2.03209 -0.00074 0.00093 -0.00220 -0.00127 2.03082 R12 4.34727 -0.02790 0.00000 0.00000 0.00001 4.34727 R13 2.05154 -0.00017 -0.00009 -0.00012 -0.00022 2.05132 R14 2.04325 -0.00025 0.00075 -0.00107 -0.00031 2.04294 R15 2.02463 0.00038 -0.00030 0.00087 0.00058 2.02521 R16 2.58835 0.00186 0.02577 0.01664 0.04384 2.63220 R17 2.02486 0.00053 -0.00031 0.00132 0.00101 2.02587 R18 5.07414 -0.00473 0.01082 -0.00895 0.00044 5.07458 R19 2.04170 0.00209 -0.00082 -0.01339 -0.01320 2.02849 R20 2.67703 -0.01175 0.05428 -0.14719 -0.09059 2.58644 R21 2.82588 -0.00057 0.00212 0.00003 0.00320 2.82908 R22 2.02752 -0.00180 0.00069 -0.00604 -0.00535 2.02217 R23 2.80933 -0.00136 -0.00080 -0.00411 -0.00400 2.80534 R24 2.63891 -0.00284 0.02058 -0.00457 0.01339 2.65230 R25 2.25566 -0.00533 -0.00405 -0.00624 -0.01028 2.24537 R26 2.63163 -0.00389 0.01848 -0.00938 0.00657 2.63820 R27 2.25555 -0.00571 -0.00368 -0.00658 -0.01026 2.24528 A1 1.96047 0.00003 0.00710 0.00387 0.00917 1.96964 A2 1.84979 0.00065 -0.00621 0.01008 0.00423 1.85402 A3 1.92424 0.00082 0.00176 0.00572 0.00808 1.93232 A4 1.91286 -0.00030 -0.01067 -0.01050 -0.02045 1.89241 A5 1.94277 -0.00118 0.00702 -0.00857 -0.00142 1.94135 A6 1.86915 0.00006 -0.00001 -0.00008 -0.00044 1.86871 A7 2.06142 0.00224 0.01679 0.02285 0.03455 2.09597 A8 2.03200 -0.00228 0.00663 0.00032 0.00411 2.03612 A9 1.75595 -0.00488 -0.03098 -0.04250 -0.07187 1.68407 A10 1.59838 -0.00471 -0.02709 -0.04958 -0.07481 1.52357 A11 2.03934 0.00140 0.00237 0.01508 0.01649 2.05583 A12 1.68806 -0.00085 -0.01584 -0.01804 -0.03128 1.65678 A13 2.07220 0.00054 -0.00607 0.00143 -0.00521 2.06699 A14 1.54459 0.00107 -0.00952 -0.02180 -0.02939 1.51520 A15 2.08739 0.00114 0.02094 0.02269 0.03723 2.12462 A16 2.02182 0.00074 0.02000 0.00682 0.01456 2.03638 A17 1.67841 -0.00300 -0.02908 -0.03962 -0.06762 1.61079 A18 2.03685 0.00022 0.01378 0.02588 0.03088 2.06773 A19 1.70026 0.00009 -0.01401 -0.02205 -0.03334 1.66692 A20 1.82840 -0.00093 -0.04519 -0.03982 -0.08334 1.74506 A21 1.95784 -0.00011 -0.00020 0.00239 0.00254 1.96038 A22 1.91895 -0.00119 -0.01085 -0.01484 -0.02541 1.89353 A23 1.94043 -0.00056 0.00888 -0.00667 0.00170 1.94213 A24 1.85428 0.00164 -0.00175 0.01519 0.01343 1.86771 A25 1.92413 0.00009 0.00215 0.00329 0.00506 1.92919 A26 1.86390 0.00023 0.00129 0.00135 0.00262 1.86652 A27 2.08017 0.00290 -0.00373 0.01106 0.00642 2.08658 A28 2.06848 -0.00093 0.00999 0.00520 0.01368 2.08216 A29 2.12970 -0.00217 -0.00764 -0.02263 -0.03121 2.09849 A30 2.07839 -0.00029 0.00713 -0.00298 0.00346 2.08186 A31 2.07364 0.00257 -0.00188 0.01519 0.01076 2.08440 A32 2.12407 -0.00256 -0.00785 -0.02029 -0.02991 2.09416 A33 1.87844 0.00014 -0.00308 0.01073 0.00657 1.88501 A34 1.76974 -0.00367 -0.03171 -0.05851 -0.09060 1.67914 A35 1.59756 -0.00277 -0.04962 -0.09048 -0.13360 1.46396 A36 2.27932 0.00095 -0.00303 0.01224 0.00854 2.28786 A37 1.60727 -0.00218 -0.02778 -0.05177 -0.07950 1.52776 A38 2.06082 0.00266 0.05115 0.05115 0.09385 2.15468 A39 2.00870 0.00178 0.01653 0.05330 0.05247 2.06117 A40 1.86987 -0.00104 0.00109 0.01054 0.00949 1.87935 A41 1.84046 0.00524 -0.00132 0.02593 0.02401 1.86447 A42 1.81009 -0.00480 -0.04914 -0.09351 -0.13847 1.67162 A43 1.75296 -0.00462 -0.02774 -0.06865 -0.09597 1.65699 A44 2.09607 0.00128 0.04794 0.05034 0.09267 2.18874 A45 1.88981 -0.00183 0.00221 0.00818 0.00874 1.89856 A46 2.02820 0.00364 0.01213 0.04316 0.03331 2.06151 A47 1.84317 0.00661 -0.01206 0.02145 0.01155 1.85472 A48 2.29852 -0.00115 0.01172 0.00072 0.01136 2.30988 A49 2.14146 -0.00546 0.00034 -0.02219 -0.02294 2.11852 A50 1.85042 0.00606 -0.01209 0.01920 0.00946 1.85988 A51 2.28851 -0.00080 0.01087 0.00102 0.01066 2.29918 A52 2.14413 -0.00527 0.00130 -0.02052 -0.02048 2.12365 A53 1.97008 -0.00986 0.02126 -0.06002 -0.03993 1.93015 D1 -0.67383 0.00140 0.04536 0.04396 0.09018 -0.58365 D2 3.04644 -0.00139 0.00359 -0.02717 -0.02369 3.02276 D3 1.13419 -0.00179 0.01433 0.00477 0.01955 1.15374 D4 1.49121 -0.00020 0.02714 0.02179 0.04684 1.53805 D5 1.41463 0.00146 0.03244 0.03975 0.07308 1.48770 D6 -1.14829 -0.00132 -0.00933 -0.03138 -0.04079 -1.18908 D7 -3.06054 -0.00173 0.00141 0.00057 0.00245 -3.05810 D8 -2.70352 -0.00013 0.01422 0.01758 0.02974 -2.67379 D9 -2.85150 0.00229 0.02990 0.04799 0.07895 -2.77255 D10 0.86877 -0.00049 -0.01187 -0.02314 -0.03491 0.83386 D11 -1.04348 -0.00090 -0.00113 0.00880 0.00832 -1.03516 D12 -0.68646 0.00070 0.01168 0.02582 0.03561 -0.65085 D13 0.08212 -0.00048 0.00446 0.00065 0.00451 0.08662 D14 2.14136 0.00072 -0.00510 0.01141 0.00625 2.14761 D15 -2.08145 -0.00009 -0.00477 -0.00041 -0.00533 -2.08678 D16 -1.96920 -0.00111 0.01470 -0.00746 0.00697 -1.96223 D17 0.09005 0.00009 0.00515 0.00330 0.00871 0.09876 D18 2.15042 -0.00073 0.00547 -0.00853 -0.00287 2.14755 D19 2.24955 -0.00027 0.01711 0.00456 0.02108 2.27063 D20 -1.97439 0.00093 0.00755 0.01532 0.02282 -1.95157 D21 0.08598 0.00011 0.00788 0.00350 0.01124 0.09722 D22 -2.57314 -0.00452 -0.07124 -0.12364 -0.19577 -2.76891 D23 0.67188 -0.00224 -0.05380 -0.05447 -0.10875 0.56313 D24 -0.01263 -0.00293 -0.02767 -0.05704 -0.08462 -0.09725 D25 -3.05080 -0.00065 -0.01023 0.01213 0.00240 -3.04840 D26 1.86265 0.00106 -0.03095 -0.06972 -0.10125 1.76140 D27 -1.17552 0.00335 -0.01351 -0.00055 -0.01423 -1.18975 D28 1.80458 -0.00020 -0.04265 -0.07438 -0.11548 1.68910 D29 -1.23359 0.00208 -0.02521 -0.00521 -0.02846 -1.26205 D30 -1.04339 -0.00120 -0.01170 -0.01689 -0.02916 -1.07255 D31 -3.00336 0.00146 0.00240 -0.00735 -0.00456 -3.00792 D32 1.05650 -0.00031 -0.00758 -0.00859 -0.01576 1.04074 D33 -0.90347 0.00235 0.00651 0.00095 0.00885 -0.89462 D34 0.54066 -0.00120 -0.04711 -0.03855 -0.08624 0.45442 D35 -1.55660 -0.00073 -0.03253 -0.03151 -0.06518 -1.62178 D36 2.71329 -0.00195 -0.03416 -0.04304 -0.07833 2.63496 D37 3.12618 0.00275 0.04255 0.07164 0.11575 -3.04125 D38 1.02893 0.00322 0.05713 0.07868 0.13681 1.16574 D39 -0.98437 0.00200 0.05550 0.06716 0.12366 -0.86071 D40 -1.24243 0.00024 -0.01907 0.00599 -0.01205 -1.25448 D41 2.94350 0.00071 -0.00449 0.01303 0.00900 2.95250 D42 0.93020 -0.00051 -0.00612 0.00150 -0.00415 0.92605 D43 -0.62079 0.00107 0.04171 0.03609 0.07920 -0.54160 D44 2.64621 0.00373 0.07028 0.10877 0.18137 2.82758 D45 3.08150 -0.00307 -0.05119 -0.06914 -0.12132 2.96018 D46 0.06532 -0.00041 -0.02262 0.00354 -0.01915 0.04617 D47 1.14985 -0.00212 0.00505 -0.01826 -0.01360 1.13625 D48 -1.86633 0.00054 0.03362 0.05442 0.08857 -1.77776 D49 1.17481 0.00059 0.00776 -0.00056 0.00609 1.18090 D50 -1.04316 -0.00104 -0.02096 -0.02257 -0.03987 -1.08304 D51 3.13733 -0.00148 -0.00107 -0.00932 -0.01339 3.12394 D52 -0.93705 0.00004 -0.00358 -0.01081 -0.01459 -0.95164 D53 3.12816 -0.00158 -0.03231 -0.03282 -0.06055 3.06761 D54 1.02547 -0.00203 -0.01241 -0.01957 -0.03407 0.99140 D55 -3.03482 0.00005 0.00291 -0.01821 -0.01501 -3.04983 D56 1.03039 -0.00158 -0.02582 -0.04023 -0.06097 0.96942 D57 -1.07230 -0.00202 -0.00592 -0.02697 -0.03448 -1.10678 D58 -0.00675 0.00079 0.00714 0.01204 0.01997 0.01322 D59 3.00567 -0.00157 -0.02198 -0.06013 -0.07973 2.92594 D60 -3.04183 0.00282 0.02489 0.08112 0.10523 -2.93660 D61 -0.02941 0.00047 -0.00423 0.00895 0.00553 -0.02388 D62 -0.06302 0.00042 0.00501 0.00971 0.01525 -0.04777 D63 1.96829 -0.00096 -0.03023 -0.06156 -0.09412 1.87417 D64 -1.92724 0.00407 0.03594 0.07248 0.10954 -1.81770 D65 -0.06250 -0.00051 0.00963 0.00965 0.01977 -0.04272 D66 1.96882 -0.00189 -0.02561 -0.06161 -0.08960 1.87921 D67 -1.92672 0.00314 0.04056 0.07242 0.11406 -1.81266 D68 -2.15350 -0.00023 0.03133 0.08556 0.12135 -2.03215 D69 -0.12219 -0.00160 -0.00391 0.01429 0.01198 -0.11022 D70 2.26546 0.00343 0.06227 0.14833 0.21564 2.48110 D71 1.82820 -0.00414 -0.03203 -0.04742 -0.08036 1.74784 D72 -2.42368 -0.00551 -0.06727 -0.11868 -0.18973 -2.61341 D73 -0.03603 -0.00048 -0.00110 0.01535 0.01393 -0.02210 D74 1.97490 -0.00178 -0.01071 -0.03956 -0.05081 1.92409 D75 -1.15012 -0.00124 -0.01485 -0.01853 -0.03370 -1.18382 D76 2.34438 -0.00036 -0.01051 -0.03737 -0.04637 2.29801 D77 -0.78064 0.00018 -0.01464 -0.01634 -0.02927 -0.80990 D78 -2.32134 -0.00435 -0.07626 -0.15866 -0.23752 -2.55887 D79 0.83682 -0.00381 -0.08040 -0.13763 -0.22042 0.61641 D80 0.00844 -0.00004 0.00609 -0.03058 -0.02445 -0.01601 D81 -3.11658 0.00050 0.00195 -0.00955 -0.00734 -3.12392 D82 -1.87394 -0.00211 0.00756 0.00433 0.01239 -1.86155 D83 1.25874 -0.00239 0.00781 0.00063 0.00845 1.26720 D84 0.05029 0.00113 -0.00508 0.00662 0.00190 0.05219 D85 -3.10021 0.00084 -0.00482 0.00292 -0.00203 -3.10224 D86 2.47095 0.00491 0.07819 0.13903 0.21848 2.68943 D87 -0.67956 0.00463 0.07845 0.13533 0.21455 -0.46501 D88 -0.04660 -0.00094 0.00850 -0.02549 -0.01660 -0.06320 D89 3.10290 -0.00071 0.00819 -0.02232 -0.01338 3.08952 D90 0.02499 0.00058 -0.00925 0.03545 0.02530 0.05029 D91 -3.13146 0.00014 -0.00536 0.01680 0.01063 -3.12083 Item Value Threshold Converged? Maximum Force 0.012995 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.397688 0.001800 NO RMS Displacement 0.077987 0.001200 NO Predicted change in Energy=-1.524515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413802 0.353553 0.638617 2 6 0 1.454534 1.224913 -0.160543 3 6 0 0.866659 -1.436351 -0.334240 4 6 0 2.037138 -1.159290 0.595156 5 1 0 3.389799 0.477444 0.180067 6 1 0 2.494325 0.708022 1.657272 7 1 0 2.886679 -1.714681 0.210240 8 1 0 1.833527 -1.541463 1.585718 9 6 0 0.872074 0.737941 -1.301073 10 1 0 0.489094 1.421433 -2.032299 11 6 0 0.580355 -0.621117 -1.390668 12 1 0 -0.047266 -0.983467 -2.180648 13 1 0 0.486634 -2.441520 -0.345064 14 1 0 1.589251 2.290393 -0.081110 15 6 0 -0.343350 0.878804 1.136914 16 1 0 -0.007308 1.395049 2.016019 17 6 0 -0.632147 -0.458825 1.111520 18 1 0 -0.467541 -1.144012 1.916821 19 6 0 -1.812673 -0.676367 0.238116 20 6 0 -1.323835 1.572656 0.243338 21 8 0 -2.146791 0.579774 -0.291406 22 8 0 -2.428335 -1.651751 -0.047205 23 8 0 -1.450696 2.715738 -0.054946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522537 0.000000 3 C 2.558096 2.730951 0.000000 4 C 1.559634 2.568060 1.520052 0.000000 5 H 1.085444 2.102374 3.208326 2.163537 0.000000 6 H 1.081568 2.157033 3.348694 2.196353 1.742749 7 H 2.164419 3.290856 2.110547 1.085514 2.249323 8 H 2.196544 3.293311 2.152236 1.081077 2.910984 9 C 2.507404 1.370114 2.379567 2.924473 2.932673 10 H 3.461020 2.115223 3.345578 3.995008 3.768258 11 C 2.903361 2.384371 1.364777 2.520980 3.401032 12 H 3.974007 3.348608 2.109405 3.475736 4.418219 13 H 3.534691 3.796526 1.074664 2.220853 4.150239 14 H 2.224689 1.076896 3.804580 3.543762 2.568457 15 C 2.850627 2.244008 2.998059 3.180260 3.874667 16 H 2.973841 2.627423 3.782111 3.566968 3.969013 17 C 3.187695 2.967719 2.300478 2.807555 4.233232 18 H 3.489791 3.690747 2.633026 2.832039 4.530398 19 C 4.368550 3.801110 2.843236 3.896374 5.329199 20 C 3.951251 2.829024 3.766428 4.345508 4.839611 21 O 4.659950 3.660994 3.625946 4.616882 5.557571 22 O 5.285630 4.833706 3.314479 4.538236 6.199662 23 O 4.582062 3.267120 4.763191 5.253900 5.338126 6 7 8 9 10 6 H 0.000000 7 H 2.849094 0.000000 8 H 2.345625 1.740998 0.000000 9 C 3.374077 3.515403 3.801794 0.000000 10 H 4.259441 4.540111 4.865830 1.071693 0.000000 11 C 3.836643 3.012959 3.358028 1.392899 2.142902 12 H 4.904126 3.854745 4.246676 2.140581 2.468448 13 H 4.237899 2.568439 2.520346 3.342378 4.215350 14 H 2.518934 4.220050 4.185822 2.100657 2.402618 15 C 2.890041 4.244759 3.286018 2.727797 3.321343 16 H 2.618946 4.615889 3.492412 3.494025 4.078724 17 C 3.381450 3.843386 2.734322 3.084726 3.830946 18 H 3.502863 3.806426 2.358498 3.961207 4.805435 19 C 4.741389 4.812773 3.982361 3.402534 3.854047 20 C 4.162348 5.341920 4.633428 2.811400 2.913435 21 O 5.035251 5.554458 4.885302 3.187161 3.269096 22 O 5.718947 5.321618 4.565311 4.263275 4.679364 23 O 4.746136 6.205785 5.621536 3.295418 3.057439 11 12 13 14 15 11 C 0.000000 12 H 1.072042 0.000000 13 H 2.101414 2.404233 0.000000 14 H 3.348089 4.219527 4.865844 0.000000 15 C 3.080855 3.816011 3.729569 2.685351 0.000000 16 H 4.001974 4.823998 4.531883 2.783629 1.073433 17 C 2.785219 3.384628 2.702663 3.730305 1.368686 18 H 3.508702 4.122094 2.776707 4.474065 2.171512 19 C 2.895268 3.010215 2.956802 4.525113 2.320626 20 C 3.332950 3.746879 4.442704 3.017695 1.497083 21 O 3.176137 3.228152 4.008245 4.114420 2.319896 22 O 3.452436 3.266140 3.034715 5.628733 3.486117 23 O 4.128429 4.491363 5.516768 3.069671 2.453787 16 17 18 19 20 16 H 0.000000 17 C 2.155318 0.000000 18 H 2.582341 1.070087 0.000000 19 C 3.272773 1.484520 2.201391 0.000000 20 C 2.215217 2.314970 3.303644 2.301541 0.000000 21 O 3.250580 2.311068 3.266127 1.403538 1.396074 22 O 4.404685 2.447857 2.821331 1.188201 3.420692 23 O 2.848944 3.479729 4.444336 3.423928 1.188152 21 22 23 21 O 0.000000 22 O 2.262433 0.000000 23 O 2.258938 4.475578 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452373 0.695366 -0.540601 2 6 0 -1.323718 1.362968 0.233068 3 6 0 -1.266627 -1.361531 0.411784 4 6 0 -2.379463 -0.861899 -0.495146 5 1 0 -3.374962 1.009744 -0.062915 6 1 0 -2.483456 1.056430 -1.559648 7 1 0 -3.313137 -1.238574 -0.089302 8 1 0 -2.276157 -1.278894 -1.487201 9 6 0 -0.824028 0.773595 1.364510 10 1 0 -0.298659 1.370126 2.083303 11 6 0 -0.803184 -0.616084 1.456842 12 1 0 -0.242237 -1.092943 2.236085 13 1 0 -1.091370 -2.421765 0.421272 14 1 0 -1.248124 2.433957 0.149562 15 6 0 0.342931 0.667235 -1.098775 16 1 0 0.096144 1.237465 -1.974100 17 6 0 0.363748 -0.701004 -1.070707 18 1 0 0.050527 -1.342294 -1.868032 19 6 0 1.496930 -1.144380 -0.220345 20 6 0 1.459527 1.156836 -0.230005 21 8 0 2.082603 0.022771 0.294109 22 8 0 1.914901 -2.221107 0.058547 23 8 0 1.814869 2.253352 0.058248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2406459 0.8745515 0.6596297 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.3169681638 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604399728 A.U. after 15 cycles Convg = 0.5723D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002509949 0.001156447 -0.000714138 2 6 -0.000235096 0.001148680 0.000239555 3 6 -0.003397747 -0.001760529 0.007092519 4 6 -0.000817591 0.001258293 -0.002216786 5 1 -0.000006400 0.000769824 0.000681998 6 1 -0.000524127 -0.000108197 0.000046713 7 1 -0.000355325 -0.000497217 0.000257887 8 1 0.000212676 -0.000221318 -0.000413667 9 6 0.005723316 0.001335198 -0.003194953 10 1 -0.001677589 -0.000523850 0.000022978 11 6 -0.000398871 -0.000532842 -0.002171716 12 1 -0.000174076 0.000821752 -0.000554688 13 1 0.000164716 0.000325891 0.001747936 14 1 -0.002514366 -0.001985308 0.004087419 15 6 -0.010618815 0.005117654 0.006792558 16 1 0.010333789 0.000554599 -0.008608401 17 6 -0.010012756 -0.005017844 0.003614107 18 1 0.006192111 -0.000936304 -0.005356213 19 6 0.003721529 0.010578544 -0.005333627 20 6 0.000540772 -0.009290451 -0.003697384 21 8 0.008829949 -0.002472844 0.002514111 22 8 -0.002259040 -0.006555728 0.002094424 23 8 -0.000217108 0.006835552 0.003069368 ------------------------------------------------------------------- Cartesian Forces: Max 0.010618815 RMS 0.004160105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006049123 RMS 0.001596582 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.45D-02 DEPred=-1.52D-02 R= 9.52D-01 SS= 1.41D+00 RLast= 8.99D-01 DXNew= 2.4000D+00 2.6985D+00 Trust test= 9.52D-01 RLast= 8.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00620 0.00901 0.01026 0.01063 Eigenvalues --- 0.01204 0.01516 0.01580 0.01639 0.01726 Eigenvalues --- 0.02269 0.02478 0.02856 0.03287 0.03627 Eigenvalues --- 0.04321 0.04668 0.05064 0.05241 0.06318 Eigenvalues --- 0.07058 0.07719 0.07894 0.08282 0.09163 Eigenvalues --- 0.10036 0.10119 0.10946 0.11176 0.12444 Eigenvalues --- 0.13277 0.14761 0.15544 0.15631 0.18513 Eigenvalues --- 0.19680 0.22491 0.24613 0.24988 0.25442 Eigenvalues --- 0.26410 0.27013 0.27818 0.28918 0.30921 Eigenvalues --- 0.31134 0.32505 0.35510 0.35559 0.35626 Eigenvalues --- 0.35641 0.36265 0.36580 0.36786 0.36798 Eigenvalues --- 0.37209 0.45858 0.47903 0.55032 1.08163 Eigenvalues --- 1.090501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.58597950D-03 EMin= 3.42684229D-03 Quartic linear search produced a step of 0.37939. Iteration 1 RMS(Cart)= 0.04143501 RMS(Int)= 0.00373790 Iteration 2 RMS(Cart)= 0.00224683 RMS(Int)= 0.00207537 Iteration 3 RMS(Cart)= 0.00001032 RMS(Int)= 0.00207531 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00207531 Iteration 1 RMS(Cart)= 0.00007176 RMS(Int)= 0.00005575 Iteration 2 RMS(Cart)= 0.00002892 RMS(Int)= 0.00006178 Iteration 3 RMS(Cart)= 0.00001745 RMS(Int)= 0.00007029 Iteration 4 RMS(Cart)= 0.00001084 RMS(Int)= 0.00007684 Iteration 5 RMS(Cart)= 0.00000674 RMS(Int)= 0.00008128 Iteration 6 RMS(Cart)= 0.00000419 RMS(Int)= 0.00008416 Iteration 7 RMS(Cart)= 0.00000260 RMS(Int)= 0.00008599 Iteration 8 RMS(Cart)= 0.00000162 RMS(Int)= 0.00008714 Iteration 9 RMS(Cart)= 0.00000101 RMS(Int)= 0.00008786 Iteration 10 RMS(Cart)= 0.00000062 RMS(Int)= 0.00008831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87718 -0.00253 0.00513 -0.01610 -0.01151 2.86566 R2 2.94728 0.00074 -0.00240 0.00520 0.00228 2.94956 R3 2.05119 -0.00021 0.00007 -0.00062 -0.00055 2.05064 R4 2.04387 -0.00003 -0.00004 -0.00008 -0.00012 2.04375 R5 2.58914 0.00129 -0.01963 0.00198 -0.01759 2.57155 R6 2.03504 -0.00125 0.00324 -0.00729 -0.00296 2.03208 R7 4.24056 0.00061 -0.00001 0.00000 0.00000 4.24056 R8 4.96511 -0.00424 -0.08452 -0.13408 -0.21762 4.74749 R9 2.87248 -0.00196 0.00236 -0.00902 -0.00655 2.86593 R10 2.57906 0.00367 -0.01968 0.00785 -0.01119 2.56786 R11 2.03082 -0.00038 -0.00048 -0.00113 -0.00161 2.02921 R12 4.34727 -0.00386 0.00000 0.00000 0.00000 4.34727 R13 2.05132 -0.00012 -0.00008 -0.00030 -0.00038 2.05094 R14 2.04294 -0.00034 -0.00012 -0.00118 -0.00130 2.04164 R15 2.02521 0.00025 0.00022 0.00069 0.00091 2.02612 R16 2.63220 0.00194 0.01663 0.00736 0.02469 2.65689 R17 2.02587 0.00023 0.00038 0.00059 0.00097 2.02684 R18 5.07458 -0.00123 0.00017 -0.06107 -0.06224 5.01234 R19 2.02849 -0.00206 -0.00501 -0.01282 -0.01638 2.01211 R20 2.58644 0.00253 -0.03437 0.01437 -0.01779 2.56865 R21 2.82908 -0.00466 0.00121 -0.01938 -0.01750 2.81158 R22 2.02217 -0.00248 -0.00203 -0.00824 -0.01027 2.01190 R23 2.80534 -0.00380 -0.00152 -0.01463 -0.01529 2.79004 R24 2.65230 -0.00362 0.00508 -0.00543 -0.00229 2.65002 R25 2.24537 0.00605 -0.00390 0.00738 0.00348 2.24885 R26 2.63820 -0.00289 0.00249 -0.00457 -0.00409 2.63410 R27 2.24528 0.00583 -0.00389 0.00719 0.00329 2.24857 A1 1.96964 0.00082 0.00348 -0.00183 0.00113 1.97076 A2 1.85402 -0.00059 0.00161 -0.00012 0.00133 1.85536 A3 1.93232 -0.00013 0.00307 -0.00616 -0.00264 1.92968 A4 1.89241 0.00051 -0.00776 0.01194 0.00472 1.89713 A5 1.94135 -0.00068 -0.00054 -0.00194 -0.00277 1.93858 A6 1.86871 0.00006 -0.00017 -0.00125 -0.00152 1.86719 A7 2.09597 -0.00014 0.01311 -0.00565 0.00634 2.10231 A8 2.03612 -0.00052 0.00156 0.00272 0.00185 2.03797 A9 1.68407 -0.00190 -0.02727 -0.00581 -0.03298 1.65109 A10 1.52357 -0.00176 -0.02838 -0.02658 -0.05438 1.46918 A11 2.05583 0.00106 0.00626 0.00918 0.01490 2.07073 A12 1.65678 0.00163 -0.01187 0.02539 0.01468 1.67146 A13 2.06699 0.00170 -0.00198 0.04235 0.03835 2.10534 A14 1.51520 -0.00108 -0.01115 -0.03085 -0.03966 1.47554 A15 2.12462 -0.00131 0.01412 -0.01216 0.00000 2.12461 A16 2.03638 0.00043 0.00552 -0.00446 -0.00313 2.03325 A17 1.61079 -0.00091 -0.02566 0.00911 -0.01656 1.59423 A18 2.06773 0.00080 0.01171 0.00861 0.01790 2.08563 A19 1.66692 0.00166 -0.01265 0.01305 0.00155 1.66846 A20 1.74506 -0.00067 -0.03162 -0.00043 -0.03184 1.71322 A21 1.96038 0.00068 0.00096 0.00452 0.00579 1.96617 A22 1.89353 0.00031 -0.00964 0.01179 0.00205 1.89559 A23 1.94213 -0.00020 0.00064 -0.00203 -0.00149 1.94064 A24 1.86771 -0.00007 0.00510 -0.00185 0.00342 1.87113 A25 1.92919 -0.00060 0.00192 -0.00699 -0.00546 1.92373 A26 1.86652 -0.00012 0.00099 -0.00550 -0.00450 1.86202 A27 2.08658 0.00130 0.00243 0.00601 0.00776 2.09434 A28 2.08216 -0.00060 0.00519 -0.00224 0.00216 2.08432 A29 2.09849 -0.00092 -0.01184 -0.00586 -0.01831 2.08018 A30 2.08186 -0.00004 0.00131 -0.00278 -0.00154 2.08031 A31 2.08440 0.00090 0.00408 0.00917 0.01232 2.09672 A32 2.09416 -0.00095 -0.01135 -0.00129 -0.01338 2.08078 A33 1.88501 -0.00023 0.00249 0.00274 0.00445 1.88945 A34 1.67914 -0.00079 -0.03437 -0.00504 -0.03878 1.64037 A35 1.46396 -0.00241 -0.05069 -0.06437 -0.10999 1.35397 A36 2.28786 -0.00032 0.00324 0.00943 0.01205 2.29991 A37 1.52776 -0.00017 -0.03016 -0.01329 -0.04247 1.48530 A38 2.15468 0.00144 0.03561 0.01371 0.04211 2.19678 A39 2.06117 0.00070 0.01991 0.03383 0.03951 2.10068 A40 1.87935 -0.00009 0.00360 0.00611 0.00781 1.88717 A41 1.86447 0.00059 0.00911 -0.00539 0.00347 1.86794 A42 1.67162 -0.00219 -0.05253 -0.05364 -0.10254 1.56908 A43 1.65699 -0.00064 -0.03641 -0.01449 -0.05018 1.60681 A44 2.18874 0.00028 0.03516 0.00875 0.03742 2.22616 A45 1.89856 -0.00041 0.00332 -0.00032 0.00141 1.89997 A46 2.06151 0.00147 0.01264 0.03467 0.03252 2.09402 A47 1.85472 -0.00106 0.00438 -0.01112 -0.00521 1.84951 A48 2.30988 -0.00335 0.00431 -0.01444 -0.01101 2.29887 A49 2.11852 0.00441 -0.00870 0.02583 0.01625 2.13476 A50 1.85988 -0.00106 0.00359 -0.01350 -0.00859 1.85129 A51 2.29918 -0.00309 0.00405 -0.01221 -0.00887 2.29031 A52 2.12365 0.00415 -0.00777 0.02621 0.01772 2.14137 A53 1.93015 0.00259 -0.01515 0.01747 0.00106 1.93121 D1 -0.58365 -0.00052 0.03421 -0.01221 0.02231 -0.56135 D2 3.02276 -0.00173 -0.00899 -0.02901 -0.03826 2.98450 D3 1.15374 0.00021 0.00742 0.01290 0.02073 1.17447 D4 1.53805 0.00033 0.01777 0.01937 0.03484 1.57289 D5 1.48770 0.00019 0.02772 0.00128 0.02958 1.51728 D6 -1.18908 -0.00103 -0.01547 -0.01552 -0.03099 -1.22007 D7 -3.05810 0.00092 0.00093 0.02639 0.02801 -3.03009 D8 -2.67379 0.00104 0.01128 0.03285 0.04211 -2.63168 D9 -2.77255 -0.00013 0.02995 -0.00338 0.02719 -2.74536 D10 0.83386 -0.00135 -0.01325 -0.02019 -0.03338 0.80048 D11 -1.03516 0.00060 0.00316 0.02173 0.02561 -1.00955 D12 -0.65085 0.00071 0.01351 0.02819 0.03972 -0.61113 D13 0.08662 -0.00054 0.00171 -0.01677 -0.01561 0.07101 D14 2.14761 -0.00002 0.00237 -0.00875 -0.00653 2.14108 D15 -2.08678 -0.00010 -0.00202 -0.00941 -0.01163 -2.09841 D16 -1.96223 -0.00062 0.00264 -0.02326 -0.02101 -1.98325 D17 0.09876 -0.00011 0.00330 -0.01525 -0.01193 0.08682 D18 2.14755 -0.00019 -0.00109 -0.01590 -0.01703 2.13052 D19 2.27063 -0.00061 0.00800 -0.02792 -0.02043 2.25019 D20 -1.95157 -0.00010 0.00866 -0.01990 -0.01136 -1.96292 D21 0.09722 -0.00018 0.00427 -0.02056 -0.01645 0.08077 D22 -2.76891 -0.00096 -0.07427 0.01870 -0.05644 -2.82535 D23 0.56313 0.00047 -0.04126 0.03162 -0.00975 0.55338 D24 -0.09725 -0.00014 -0.03210 0.03396 0.00181 -0.09544 D25 -3.04840 0.00128 0.00091 0.04688 0.04850 -2.99990 D26 1.76140 0.00031 -0.03841 0.01124 -0.02787 1.73353 D27 -1.18975 0.00174 -0.00540 0.02417 0.01882 -1.17092 D28 1.68910 0.00026 -0.04381 0.02744 -0.01500 1.67410 D29 -1.26205 0.00169 -0.01080 0.04037 0.03169 -1.23036 D30 -1.07255 -0.00029 -0.01106 -0.01888 -0.03016 -1.10271 D31 -3.00792 0.00017 -0.00173 -0.02417 -0.02465 -3.03257 D32 1.04074 -0.00045 -0.00598 -0.02094 -0.02675 1.01399 D33 -0.89462 0.00001 0.00336 -0.02623 -0.02124 -0.91587 D34 0.45442 0.00082 -0.03272 0.02978 -0.00280 0.45163 D35 -1.62178 0.00010 -0.02473 0.01391 -0.01091 -1.63269 D36 2.63496 0.00060 -0.02972 0.02516 -0.00463 2.63033 D37 -3.04125 0.00076 0.04392 0.00654 0.05059 -2.99066 D38 1.16574 0.00003 0.05190 -0.00933 0.04247 1.20821 D39 -0.86071 0.00054 0.04691 0.00191 0.04875 -0.81196 D40 -1.25448 -0.00040 -0.00457 0.01015 0.00578 -1.24870 D41 2.95250 -0.00113 0.00342 -0.00573 -0.00233 2.95017 D42 0.92605 -0.00062 -0.00157 0.00552 0.00395 0.93000 D43 -0.54160 -0.00036 0.03005 -0.01174 0.01846 -0.52314 D44 2.82758 0.00021 0.06881 -0.03668 0.03282 2.86040 D45 2.96018 -0.00021 -0.04603 0.01454 -0.03227 2.92792 D46 0.04617 0.00036 -0.00727 -0.01040 -0.01790 0.02827 D47 1.13625 -0.00060 -0.00516 0.00533 -0.00022 1.13603 D48 -1.77776 -0.00003 0.03360 -0.01961 0.01414 -1.76362 D49 1.18090 -0.00085 0.00231 -0.02084 -0.01874 1.16216 D50 -1.08304 -0.00034 -0.01513 -0.00292 -0.01601 -1.09905 D51 3.12394 -0.00139 -0.00508 -0.02751 -0.03414 3.08981 D52 -0.95164 0.00042 -0.00554 -0.01123 -0.01666 -0.96830 D53 3.06761 0.00092 -0.02297 0.00669 -0.01393 3.05368 D54 0.99140 -0.00012 -0.01293 -0.01790 -0.03205 0.95935 D55 -3.04983 -0.00071 -0.00569 -0.02346 -0.02894 -3.07877 D56 0.96942 -0.00020 -0.02313 -0.00554 -0.02621 0.94321 D57 -1.10678 -0.00125 -0.01308 -0.03013 -0.04434 -1.15112 D58 0.01322 -0.00003 0.00758 -0.01729 -0.00955 0.00368 D59 2.92594 -0.00036 -0.03025 0.00917 -0.02038 2.90555 D60 -2.93660 0.00116 0.03992 -0.00560 0.03388 -2.90272 D61 -0.02388 0.00083 0.00210 0.02086 0.02304 -0.00084 D62 -0.04777 0.00051 0.00579 0.01693 0.02290 -0.02486 D63 1.87417 -0.00179 -0.03571 -0.05550 -0.09296 1.78122 D64 -1.81770 0.00114 0.04156 0.03550 0.07714 -1.74056 D65 -0.04272 -0.00001 0.00750 0.02298 0.03113 -0.01159 D66 1.87921 -0.00231 -0.03399 -0.04945 -0.08473 1.79449 D67 -1.81266 0.00061 0.04327 0.04155 0.08537 -1.72729 D68 -2.03215 0.00271 0.04604 0.10678 0.15564 -1.87651 D69 -0.11022 0.00041 0.00454 0.03436 0.03979 -0.07043 D70 2.48110 0.00334 0.08181 0.12535 0.20988 2.69098 D71 1.74784 -0.00051 -0.03049 0.01485 -0.01581 1.73202 D72 -2.61341 -0.00281 -0.07198 -0.05758 -0.13167 -2.74508 D73 -0.02210 0.00012 0.00529 0.03342 0.03843 0.01633 D74 1.92409 -0.00091 -0.01928 -0.04466 -0.06418 1.85991 D75 -1.18382 -0.00083 -0.01279 -0.06285 -0.07569 -1.25951 D76 2.29801 -0.00077 -0.01759 -0.04080 -0.05749 2.24051 D77 -0.80990 -0.00069 -0.01110 -0.05899 -0.06900 -0.87890 D78 -2.55887 -0.00369 -0.09011 -0.12554 -0.21816 -2.77703 D79 0.61641 -0.00361 -0.08362 -0.14372 -0.22967 0.38674 D80 -0.01601 -0.00034 -0.00928 -0.04715 -0.05593 -0.07195 D81 -3.12392 -0.00026 -0.00279 -0.06534 -0.06744 3.09182 D82 -1.86155 -0.00019 0.00470 0.00312 0.00783 -1.85373 D83 1.26720 -0.00004 0.00321 0.02819 0.03101 1.29821 D84 0.05219 0.00011 0.00072 -0.00844 -0.00738 0.04482 D85 -3.10224 0.00026 -0.00077 0.01663 0.01581 -3.08644 D86 2.68943 0.00242 0.08289 0.06664 0.15044 2.83986 D87 -0.46501 0.00258 0.08140 0.09171 0.17362 -0.29139 D88 -0.06320 -0.00046 -0.00630 -0.02344 -0.02955 -0.09274 D89 3.08952 -0.00053 -0.00508 -0.04482 -0.04980 3.03972 D90 0.05029 0.00052 0.00960 0.04314 0.05196 0.10226 D91 -3.12083 0.00029 0.00403 0.05829 0.06168 -3.05916 Item Value Threshold Converged? Maximum Force 0.006049 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.254658 0.001800 NO RMS Displacement 0.042131 0.001200 NO Predicted change in Energy=-5.371797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377239 0.367569 0.643593 2 6 0 1.433271 1.224524 -0.177476 3 6 0 0.851039 -1.445911 -0.326820 4 6 0 2.011446 -1.149275 0.603499 5 1 0 3.363261 0.499207 0.210016 6 1 0 2.429203 0.728256 1.661856 7 1 0 2.868829 -1.702647 0.233933 8 1 0 1.802007 -1.526803 1.593879 9 6 0 0.856509 0.728588 -1.305829 10 1 0 0.435041 1.396899 -2.030596 11 6 0 0.559298 -0.643387 -1.383858 12 1 0 -0.084009 -0.996082 -2.166251 13 1 0 0.454047 -2.443124 -0.294653 14 1 0 1.534456 2.290254 -0.075935 15 6 0 -0.336970 0.869926 1.155220 16 1 0 0.127451 1.385699 1.962693 17 6 0 -0.635164 -0.455852 1.123415 18 1 0 -0.404483 -1.190613 1.858530 19 6 0 -1.764191 -0.668997 0.196213 20 6 0 -1.286808 1.579710 0.256538 21 8 0 -2.059934 0.589439 -0.347294 22 8 0 -2.375200 -1.647567 -0.095791 23 8 0 -1.422408 2.737061 0.015713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516444 0.000000 3 C 2.561190 2.737246 0.000000 4 C 1.560842 2.564982 1.516586 0.000000 5 H 1.085153 2.097879 3.222256 2.167885 0.000000 6 H 1.081507 2.149723 3.342520 2.195396 1.741484 7 H 2.166858 3.286094 2.109937 1.085313 2.256810 8 H 2.196037 3.292942 2.144754 1.080391 2.908145 9 C 2.498639 1.360804 2.384729 2.916467 2.938402 10 H 3.461638 2.111925 3.340280 3.988297 3.794821 11 C 2.904737 2.389200 1.358855 2.512817 3.421719 12 H 3.976494 3.344914 2.111911 3.476481 4.445920 13 H 3.532558 3.797927 1.073811 2.214998 4.168396 14 H 2.219172 1.075328 3.806433 3.538292 2.575684 15 C 2.807322 2.244008 2.995148 3.145891 3.836998 16 H 2.799672 2.512263 3.712609 3.438450 3.785262 17 C 3.159561 2.965536 2.300478 2.784905 4.211156 18 H 3.412035 3.654525 2.533233 2.722779 4.446233 19 C 4.292559 3.734813 2.777875 3.827792 5.258864 20 C 3.878703 2.777292 3.750343 4.294906 4.774179 21 O 4.551878 3.554526 3.552018 4.528054 5.452502 22 O 5.214704 4.770747 3.240781 4.469896 6.134500 23 O 4.521731 3.237282 4.773169 5.219239 5.286622 6 7 8 9 10 6 H 0.000000 7 H 2.853335 0.000000 8 H 2.341642 1.737378 0.000000 9 C 3.358649 3.511580 3.793291 0.000000 10 H 4.249467 4.545173 4.853190 1.072177 0.000000 11 C 3.828097 3.012177 3.345396 1.405965 2.143940 12 H 4.893259 3.870319 4.239965 2.144618 2.452381 13 H 4.217442 2.580481 2.494634 3.353238 4.214218 14 H 2.502065 4.221354 4.174900 2.100251 2.414021 15 C 2.815753 4.212368 3.242215 2.738819 3.320109 16 H 2.412633 4.476789 3.379768 3.412705 4.005133 17 C 3.329021 3.824087 2.703346 3.086942 3.811274 18 H 3.427903 3.689996 2.247591 3.909808 4.746085 19 C 4.656714 4.747076 3.925185 3.328279 3.750097 20 C 4.063082 5.295629 4.580358 2.785535 2.868653 21 O 4.920194 5.466643 4.812611 3.073075 3.116151 22 O 5.640581 5.254673 4.507619 4.189779 4.572713 23 O 4.645428 6.178458 5.573868 3.312688 3.071406 11 12 13 14 15 11 C 0.000000 12 H 1.072556 0.000000 13 H 2.106299 2.426172 0.000000 14 H 3.356762 4.217683 4.860040 0.000000 15 C 3.088743 3.818134 3.701910 2.652415 0.000000 16 H 3.937396 4.771349 4.456699 2.637022 1.064763 17 C 2.783581 3.378982 2.673302 3.699566 1.359272 18 H 3.426575 4.042204 2.634778 4.429230 2.178308 19 C 2.809961 2.917402 2.882543 4.439854 2.307583 20 C 3.322825 3.735149 4.417870 2.928299 1.487822 21 O 3.074850 3.118775 3.939455 3.985730 2.303221 22 O 3.358388 3.156073 2.945691 5.549075 3.472345 23 O 4.160936 4.526437 5.518308 2.991835 2.441894 16 17 18 19 20 16 H 0.000000 17 C 2.162702 0.000000 18 H 2.632715 1.064651 0.000000 19 C 3.304624 1.476426 2.210020 0.000000 20 C 2.224574 2.306432 3.319573 2.299612 0.000000 21 O 3.279440 2.299041 3.282494 1.402328 1.393907 22 O 4.438617 2.436057 2.812811 1.190041 3.424040 23 O 2.831779 3.470080 4.456319 3.427919 1.189894 21 22 23 21 O 0.000000 22 O 2.273069 0.000000 23 O 2.269471 4.488342 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392631 0.768139 -0.505010 2 6 0 -1.258760 1.376581 0.297323 3 6 0 -1.272009 -1.359487 0.376527 4 6 0 -2.367335 -0.792497 -0.505978 5 1 0 -3.311877 1.100864 -0.034015 6 1 0 -2.395716 1.157621 -1.513946 7 1 0 -3.313345 -1.154451 -0.116160 8 1 0 -2.276541 -1.180983 -1.510010 9 6 0 -0.770164 0.737626 1.394956 10 1 0 -0.190169 1.278732 2.116325 11 6 0 -0.778802 -0.667683 1.437017 12 1 0 -0.204606 -1.172523 2.189222 13 1 0 -1.104567 -2.418187 0.311802 14 1 0 -1.126853 2.440918 0.219105 15 6 0 0.348508 0.678171 -1.104278 16 1 0 -0.016256 1.303642 -1.884954 17 6 0 0.349529 -0.681096 -1.107588 18 1 0 -0.059311 -1.328453 -1.847359 19 6 0 1.432468 -1.159704 -0.225536 20 6 0 1.458229 1.139764 -0.227314 21 8 0 2.013669 -0.010786 0.330088 22 8 0 1.822732 -2.255359 0.026317 23 8 0 1.851729 2.232887 0.029755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342910 0.9027724 0.6751709 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3966726610 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609687051 A.U. after 15 cycles Convg = 0.3169D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637808 -0.000134983 0.000109429 2 6 0.005138830 0.001577302 -0.004663420 3 6 0.001533017 -0.001905122 0.000782228 4 6 0.000926928 0.001053955 -0.001477378 5 1 0.000275439 -0.000027146 0.000669044 6 1 0.000259419 -0.000217985 0.000337620 7 1 -0.000234850 -0.000209495 -0.000264580 8 1 0.000875567 -0.000252895 0.000615254 9 6 0.001550598 -0.001318760 -0.003898610 10 1 0.000085995 0.000014756 -0.000053315 11 6 0.001728034 0.000909173 -0.001668945 12 1 0.000108943 -0.000030683 0.000401353 13 1 0.000294887 -0.000302395 -0.000553333 14 1 -0.001571633 -0.000903316 0.002296505 15 6 -0.010766463 -0.000187369 0.007404773 16 1 0.004729480 0.001683360 -0.002432549 17 6 -0.006115205 -0.000067060 0.002973317 18 1 0.002319916 -0.000131801 -0.001064527 19 6 -0.002159467 0.006903652 0.000622541 20 6 0.001242365 -0.005047481 -0.000336622 21 8 0.003124130 -0.001921803 -0.000005062 22 8 -0.001292576 -0.002154640 -0.000574342 23 8 -0.001415547 0.002670736 0.000780620 ------------------------------------------------------------------- Cartesian Forces: Max 0.010766463 RMS 0.002591758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006222067 RMS 0.001036726 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -5.29D-03 DEPred=-5.37D-03 R= 9.84D-01 SS= 1.41D+00 RLast= 6.73D-01 DXNew= 4.0363D+00 2.0176D+00 Trust test= 9.84D-01 RLast= 6.73D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00627 0.00916 0.01022 0.01079 Eigenvalues --- 0.01177 0.01503 0.01555 0.01690 0.01725 Eigenvalues --- 0.02078 0.02330 0.02776 0.03285 0.03613 Eigenvalues --- 0.04250 0.04600 0.05097 0.05506 0.06295 Eigenvalues --- 0.07100 0.07863 0.07988 0.08342 0.09071 Eigenvalues --- 0.10016 0.10537 0.11040 0.11496 0.12583 Eigenvalues --- 0.13342 0.14734 0.15423 0.15574 0.18175 Eigenvalues --- 0.19682 0.22429 0.24622 0.24994 0.25471 Eigenvalues --- 0.26570 0.27095 0.27683 0.29603 0.31041 Eigenvalues --- 0.31592 0.32661 0.35510 0.35568 0.35626 Eigenvalues --- 0.35642 0.36187 0.36459 0.36785 0.36798 Eigenvalues --- 0.37160 0.45372 0.47799 0.55107 1.08141 Eigenvalues --- 1.082961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.43588478D-03 EMin= 3.40540627D-03 Quartic linear search produced a step of 0.34499. Iteration 1 RMS(Cart)= 0.02260515 RMS(Int)= 0.00086874 Iteration 2 RMS(Cart)= 0.00058854 RMS(Int)= 0.00065286 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00065286 Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00001274 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00001375 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00001479 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001556 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001609 Iteration 6 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86566 0.00063 -0.00397 0.00629 0.00231 2.86797 R2 2.94956 -0.00047 0.00079 -0.00207 -0.00141 2.94816 R3 2.05064 -0.00002 -0.00019 -0.00003 -0.00022 2.05042 R4 2.04375 0.00026 -0.00004 0.00102 0.00098 2.04473 R5 2.57155 0.00209 -0.00607 0.01198 0.00594 2.57749 R6 2.03208 -0.00156 -0.00102 -0.00151 -0.00191 2.03016 R7 4.24056 0.00515 0.00000 0.00000 0.00000 4.24056 R8 4.74749 0.00075 -0.07508 -0.04716 -0.12237 4.62512 R9 2.86593 0.00039 -0.00226 0.00658 0.00423 2.87016 R10 2.56786 0.00132 -0.00386 0.00436 0.00064 2.56850 R11 2.02921 0.00016 -0.00056 0.00073 0.00018 2.02939 R12 4.34727 0.00622 0.00000 0.00000 0.00000 4.34727 R13 2.05094 0.00001 -0.00013 0.00001 -0.00012 2.05082 R14 2.04164 0.00048 -0.00045 0.00207 0.00162 2.04326 R15 2.02612 0.00001 0.00032 -0.00001 0.00030 2.02642 R16 2.65689 -0.00078 0.00852 -0.00354 0.00514 2.66203 R17 2.02684 -0.00035 0.00033 -0.00128 -0.00095 2.02589 R18 5.01234 0.00125 -0.02147 -0.03503 -0.05725 4.95508 R19 2.01211 -0.00016 -0.00565 0.00342 -0.00132 2.01079 R20 2.56865 0.00067 -0.00614 0.01157 0.00612 2.57477 R21 2.81158 -0.00149 -0.00604 -0.00307 -0.00891 2.80266 R22 2.01190 -0.00014 -0.00354 0.00087 -0.00268 2.00922 R23 2.79004 0.00098 -0.00528 0.00680 0.00179 2.79183 R24 2.65002 -0.00328 -0.00079 -0.00788 -0.00925 2.64077 R25 2.24885 0.00258 0.00120 0.00164 0.00284 2.25169 R26 2.63410 -0.00162 -0.00141 -0.00379 -0.00583 2.62827 R27 2.24857 0.00260 0.00114 0.00170 0.00284 2.25141 A1 1.97076 0.00008 0.00039 -0.00301 -0.00286 1.96791 A2 1.85536 -0.00005 0.00046 0.00369 0.00408 1.85944 A3 1.92968 0.00050 -0.00091 0.00813 0.00742 1.93709 A4 1.89713 0.00006 0.00163 -0.00364 -0.00178 1.89535 A5 1.93858 -0.00040 -0.00095 -0.00095 -0.00199 1.93659 A6 1.86719 -0.00020 -0.00053 -0.00439 -0.00498 1.86221 A7 2.10231 -0.00028 0.00219 -0.00380 -0.00157 2.10074 A8 2.03797 0.00031 0.00064 0.00297 0.00271 2.04068 A9 1.65109 -0.00046 -0.01138 0.00115 -0.01045 1.64064 A10 1.46918 -0.00039 -0.01876 -0.00622 -0.02468 1.44450 A11 2.07073 0.00013 0.00514 0.00094 0.00622 2.07695 A12 1.67146 0.00155 0.00506 0.01805 0.02350 1.69496 A13 2.10534 0.00147 0.01323 0.02458 0.03673 2.14207 A14 1.47554 -0.00143 -0.01368 -0.01853 -0.03113 1.44441 A15 2.12461 -0.00069 0.00000 -0.01255 -0.01302 2.11159 A16 2.03325 0.00045 -0.00108 0.00337 0.00197 2.03522 A17 1.59423 0.00000 -0.00571 0.01872 0.01288 1.60711 A18 2.08563 -0.00007 0.00617 -0.00466 0.00135 2.08698 A19 1.66846 0.00125 0.00053 0.01891 0.01985 1.68831 A20 1.71322 -0.00024 -0.01098 0.00802 -0.00302 1.71020 A21 1.96617 0.00018 0.00200 -0.00029 0.00138 1.96756 A22 1.89559 0.00022 0.00071 -0.00132 -0.00054 1.89505 A23 1.94064 -0.00037 -0.00051 -0.00141 -0.00184 1.93880 A24 1.87113 -0.00023 0.00118 -0.00469 -0.00330 1.86783 A25 1.92373 0.00033 -0.00188 0.00999 0.00808 1.93181 A26 1.86202 -0.00014 -0.00155 -0.00278 -0.00438 1.85764 A27 2.09434 0.00040 0.00268 0.00169 0.00431 2.09864 A28 2.08432 -0.00074 0.00074 -0.00450 -0.00407 2.08025 A29 2.08018 0.00022 -0.00632 0.00280 -0.00359 2.07659 A30 2.08031 0.00060 -0.00053 -0.00143 -0.00206 2.07825 A31 2.09672 -0.00052 0.00425 -0.00257 0.00163 2.09835 A32 2.08078 -0.00015 -0.00462 0.00149 -0.00313 2.07765 A33 1.88945 0.00011 0.00153 -0.00093 0.00029 1.88974 A34 1.64037 0.00072 -0.01338 0.00467 -0.00820 1.63217 A35 1.35397 -0.00186 -0.03794 -0.02415 -0.06020 1.29377 A36 2.29991 -0.00022 0.00416 0.00326 0.00703 2.30695 A37 1.48530 0.00074 -0.01465 0.00058 -0.01345 1.47184 A38 2.19678 0.00134 0.01453 0.00699 0.01884 2.21562 A39 2.10068 -0.00005 0.01363 0.00868 0.01714 2.11782 A40 1.88717 -0.00060 0.00270 -0.00303 -0.00125 1.88592 A41 1.86794 -0.00096 0.00120 -0.00393 -0.00288 1.86506 A42 1.56908 -0.00082 -0.03537 -0.01379 -0.04829 1.52079 A43 1.60681 0.00208 -0.01731 0.03163 0.01458 1.62139 A44 2.22616 0.00016 0.01291 -0.00528 0.00520 2.23136 A45 1.89997 -0.00091 0.00049 -0.00712 -0.00705 1.89292 A46 2.09402 0.00079 0.01122 0.00943 0.01771 2.11174 A47 1.84951 0.00031 -0.00180 0.00379 0.00163 1.85114 A48 2.29887 -0.00023 -0.00380 0.00162 -0.00273 2.29614 A49 2.13476 -0.00007 0.00561 -0.00484 0.00020 2.13496 A50 1.85129 0.00078 -0.00296 0.00511 0.00213 1.85342 A51 2.29031 -0.00041 -0.00306 0.00110 -0.00205 2.28826 A52 2.14137 -0.00037 0.00611 -0.00590 0.00013 2.14150 A53 1.93121 0.00036 0.00037 -0.00342 -0.00395 1.92727 D1 -0.56135 -0.00072 0.00770 -0.00172 0.00599 -0.55535 D2 2.98450 -0.00118 -0.01320 -0.00228 -0.01562 2.96888 D3 1.17447 0.00076 0.00715 0.01949 0.02691 1.20138 D4 1.57289 0.00070 0.01202 0.02258 0.03369 1.60657 D5 1.51728 -0.00063 0.01020 -0.00552 0.00481 1.52209 D6 -1.22007 -0.00109 -0.01069 -0.00608 -0.01680 -1.23687 D7 -3.03009 0.00085 0.00966 0.01570 0.02573 -3.00436 D8 -2.63168 0.00080 0.01453 0.01878 0.03251 -2.59917 D9 -2.74536 -0.00064 0.00938 -0.00454 0.00500 -2.74036 D10 0.80048 -0.00109 -0.01152 -0.00510 -0.01661 0.78387 D11 -1.00955 0.00084 0.00884 0.01667 0.02592 -0.98363 D12 -0.61113 0.00079 0.01370 0.01976 0.03269 -0.57844 D13 0.07101 -0.00030 -0.00539 -0.03132 -0.03694 0.03407 D14 2.14108 -0.00033 -0.00225 -0.03821 -0.04056 2.10052 D15 -2.09841 -0.00058 -0.00401 -0.04320 -0.04726 -2.14567 D16 -1.98325 -0.00033 -0.00725 -0.03170 -0.03912 -2.02237 D17 0.08682 -0.00036 -0.00412 -0.03859 -0.04274 0.04408 D18 2.13052 -0.00061 -0.00587 -0.04358 -0.04944 2.08108 D19 2.25019 0.00010 -0.00705 -0.02357 -0.03084 2.21935 D20 -1.96292 0.00008 -0.00392 -0.03046 -0.03445 -1.99738 D21 0.08077 -0.00018 -0.00568 -0.03545 -0.04116 0.03962 D22 -2.82535 0.00026 -0.01947 0.01862 -0.00109 -2.82643 D23 0.55338 0.00079 -0.00336 0.01833 0.01494 0.56832 D24 -0.09544 0.00076 0.00062 0.01963 0.02012 -0.07532 D25 -2.99990 0.00130 0.01673 0.01934 0.03615 -2.96375 D26 1.73353 -0.00010 -0.00961 0.00698 -0.00282 1.73071 D27 -1.17092 0.00044 0.00649 0.00669 0.01320 -1.15772 D28 1.67410 -0.00008 -0.00518 0.01201 0.00743 1.68152 D29 -1.23036 0.00046 0.01093 0.01172 0.02345 -1.20691 D30 -1.10271 -0.00055 -0.01041 -0.00793 -0.01826 -1.12097 D31 -3.03257 -0.00020 -0.00850 -0.00628 -0.01388 -3.04645 D32 1.01399 -0.00067 -0.00923 -0.00880 -0.01804 0.99595 D33 -0.91587 -0.00033 -0.00733 -0.00714 -0.01367 -0.92953 D34 0.45163 0.00103 -0.00096 0.05457 0.05367 0.50530 D35 -1.63269 0.00080 -0.00376 0.05944 0.05568 -1.57701 D36 2.63033 0.00093 -0.00160 0.06015 0.05852 2.68884 D37 -2.99066 -0.00015 0.01745 0.00291 0.02042 -2.97024 D38 1.20821 -0.00038 0.01465 0.00778 0.02243 1.23063 D39 -0.81196 -0.00025 0.01682 0.00849 0.02527 -0.78669 D40 -1.24870 -0.00037 0.00199 0.02183 0.02386 -1.22484 D41 2.95017 -0.00060 -0.00081 0.02669 0.02587 2.97603 D42 0.93000 -0.00048 0.00136 0.02740 0.02871 0.95871 D43 -0.52314 -0.00099 0.00637 -0.04168 -0.03519 -0.55833 D44 2.86040 -0.00062 0.01132 -0.03016 -0.01863 2.84177 D45 2.92792 0.00014 -0.01113 0.01020 -0.00097 2.92694 D46 0.02827 0.00051 -0.00618 0.02173 0.01559 0.04386 D47 1.13603 -0.00031 -0.00008 -0.00951 -0.00978 1.12625 D48 -1.76362 0.00006 0.00488 0.00202 0.00678 -1.75684 D49 1.16216 -0.00046 -0.00647 -0.00894 -0.01525 1.14690 D50 -1.09905 -0.00006 -0.00552 0.00317 -0.00222 -1.10128 D51 3.08981 -0.00086 -0.01178 -0.00630 -0.01820 3.07161 D52 -0.96830 0.00013 -0.00575 -0.00041 -0.00599 -0.97429 D53 3.05368 0.00052 -0.00481 0.01171 0.00704 3.06072 D54 0.95935 -0.00027 -0.01106 0.00223 -0.00893 0.95042 D55 -3.07877 -0.00003 -0.00998 -0.00149 -0.01132 -3.09009 D56 0.94321 0.00037 -0.00904 0.01063 0.00171 0.94492 D57 -1.15112 -0.00043 -0.01530 0.00115 -0.01427 -1.16539 D58 0.00368 0.00007 -0.00329 0.00431 0.00111 0.00478 D59 2.90555 -0.00035 -0.00703 -0.00767 -0.01459 2.89096 D60 -2.90272 0.00058 0.01169 0.00417 0.01585 -2.88687 D61 -0.00084 0.00016 0.00795 -0.00782 0.00015 -0.00069 D62 -0.02486 0.00056 0.00790 0.00523 0.01307 -0.01179 D63 1.78122 -0.00131 -0.03207 -0.01950 -0.05206 1.72916 D64 -1.74056 -0.00107 0.02661 -0.02598 0.00047 -1.74009 D65 -0.01159 0.00080 0.01074 0.00942 0.02052 0.00893 D66 1.79449 -0.00107 -0.02923 -0.01531 -0.04460 1.74988 D67 -1.72729 -0.00083 0.02945 -0.02179 0.00792 -1.71936 D68 -1.87651 0.00261 0.05370 0.03881 0.09321 -1.78330 D69 -0.07043 0.00075 0.01373 0.01408 0.02808 -0.04235 D70 2.69098 0.00099 0.07241 0.00760 0.08061 2.77159 D71 1.73202 0.00117 -0.00546 0.00892 0.00348 1.73550 D72 -2.74508 -0.00069 -0.04543 -0.01581 -0.06165 -2.80673 D73 0.01633 -0.00045 0.01326 -0.02229 -0.00913 0.00721 D74 1.85991 0.00032 -0.02214 -0.00873 -0.03089 1.82901 D75 -1.25951 0.00009 -0.02611 -0.02522 -0.05132 -1.31083 D76 2.24051 -0.00003 -0.01984 -0.00576 -0.02544 2.21507 D77 -0.87890 -0.00025 -0.02380 -0.02225 -0.04587 -0.92477 D78 -2.77703 -0.00175 -0.07526 -0.03653 -0.11253 -2.88956 D79 0.38674 -0.00198 -0.07923 -0.05303 -0.13296 0.25378 D80 -0.07195 0.00005 -0.01930 -0.00889 -0.02790 -0.09984 D81 3.09182 -0.00018 -0.02327 -0.02539 -0.04833 3.04350 D82 -1.85373 0.00109 0.00270 0.03865 0.04148 -1.81225 D83 1.29821 0.00025 0.01070 -0.02688 -0.01620 1.28201 D84 0.04482 0.00070 -0.00255 0.04516 0.04268 0.08749 D85 -3.08644 -0.00014 0.00545 -0.02037 -0.01500 -3.10144 D86 2.83986 0.00079 0.05190 0.03587 0.08825 2.92811 D87 -0.29139 -0.00004 0.05990 -0.02966 0.03057 -0.26082 D88 -0.09274 -0.00069 -0.01019 -0.05137 -0.06144 -0.15418 D89 3.03972 0.00005 -0.01718 0.00655 -0.01039 3.02932 D90 0.10226 0.00049 0.01793 0.03857 0.05624 0.15849 D91 -3.05916 0.00068 0.02128 0.05340 0.07449 -2.98466 Item Value Threshold Converged? Maximum Force 0.003191 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.119759 0.001800 NO RMS Displacement 0.022569 0.001200 NO Predicted change in Energy=-1.226320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362018 0.373420 0.654968 2 6 0 1.421061 1.220466 -0.181944 3 6 0 0.841659 -1.448520 -0.315127 4 6 0 2.015156 -1.146658 0.600631 5 1 0 3.355510 0.516556 0.242918 6 1 0 2.395625 0.726430 1.677235 7 1 0 2.872147 -1.682969 0.206044 8 1 0 1.837451 -1.540757 1.591692 9 6 0 0.867089 0.714805 -1.321142 10 1 0 0.447582 1.373373 -2.056131 11 6 0 0.571782 -0.660884 -1.389464 12 1 0 -0.065804 -1.017949 -2.173868 13 1 0 0.445163 -2.445785 -0.276082 14 1 0 1.492961 2.286120 -0.066318 15 6 0 -0.341344 0.871725 1.162629 16 1 0 0.190825 1.385615 1.927447 17 6 0 -0.648644 -0.455245 1.128687 18 1 0 -0.382541 -1.204753 1.834304 19 6 0 -1.786370 -0.648406 0.206247 20 6 0 -1.282766 1.584661 0.265384 21 8 0 -2.035051 0.601113 -0.367930 22 8 0 -2.400781 -1.622980 -0.097863 23 8 0 -1.438796 2.747495 0.058277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517666 0.000000 3 C 2.563599 2.734398 0.000000 4 C 1.560097 2.562938 1.518824 0.000000 5 H 1.085034 2.101925 3.239195 2.165823 0.000000 6 H 1.082024 2.156478 3.333875 2.193693 1.738589 7 H 2.165756 3.268964 2.109376 1.085248 2.252313 8 H 2.194697 3.308099 2.153153 1.081247 2.890715 9 C 2.501273 1.363947 2.385936 2.911411 2.945815 10 H 3.466270 2.117456 3.339082 3.983244 3.804709 11 C 2.907651 2.391413 1.359193 2.505950 3.435139 12 H 3.979012 3.345001 2.112771 3.470563 4.461048 13 H 3.533993 3.795081 1.073905 2.218386 4.185086 14 H 2.221246 1.074317 3.799162 3.535742 2.587676 15 C 2.795388 2.244008 2.994461 3.153221 3.826061 16 H 2.712531 2.447507 3.672199 3.391317 3.688921 17 C 3.158351 2.968071 2.300478 2.802271 4.214526 18 H 3.378471 3.633171 2.485587 2.697086 4.412306 19 C 4.295882 3.732424 2.796167 3.854270 5.272325 20 C 3.860484 2.764674 3.748382 4.295205 4.759723 21 O 4.520219 3.516092 3.532597 4.516303 5.425720 22 O 5.218872 4.764319 3.254391 4.496140 6.150499 23 O 4.520892 3.250893 4.790245 5.233389 5.291177 6 7 8 9 10 6 H 0.000000 7 H 2.862985 0.000000 8 H 2.336452 1.735178 0.000000 9 C 3.365535 3.478775 3.809694 0.000000 10 H 4.260450 4.509676 4.871396 1.072337 0.000000 11 C 3.828275 2.980266 3.356097 1.408686 2.144311 12 H 4.892084 3.838983 4.251488 2.144730 2.448642 13 H 4.205080 2.589321 2.499224 3.355519 4.213615 14 H 2.507471 4.210701 4.184812 2.106022 2.425960 15 C 2.788714 4.215216 3.278919 2.766597 3.351786 16 H 2.314795 4.423678 3.374575 3.385359 3.991863 17 C 3.311319 3.841165 2.751977 3.109362 3.832574 18 H 3.387084 3.670547 2.258345 3.899118 4.740393 19 C 4.641450 4.772013 3.980933 3.351434 3.767822 20 C 4.032424 5.286231 4.611191 2.809910 2.903133 21 O 4.881526 5.443076 4.839834 3.056789 3.099979 22 O 5.628162 5.282020 4.563328 4.200075 4.574507 23 O 4.626933 6.183452 5.610192 3.369234 3.149183 11 12 13 14 15 11 C 0.000000 12 H 1.072055 0.000000 13 H 2.107492 2.429279 0.000000 14 H 3.359184 4.217628 4.851063 0.000000 15 C 3.113819 3.844347 3.700589 2.622117 0.000000 16 H 3.916016 4.760648 4.427172 2.545893 1.064064 17 C 2.805853 3.400472 2.670588 3.678259 1.362511 18 H 3.405761 4.025005 2.584373 4.395005 2.182798 19 C 2.847337 2.960044 2.905676 4.409053 2.305117 20 C 3.349678 3.768890 4.418532 2.882141 1.483106 21 O 3.071115 3.124213 3.929820 3.921363 2.298801 22 O 3.380827 3.182449 2.967856 5.517544 3.471841 23 O 4.213719 4.587608 5.534551 2.970453 2.437726 16 17 18 19 20 16 H 0.000000 17 C 2.175199 0.000000 18 H 2.654700 1.063235 0.000000 19 C 3.317992 1.477372 2.220547 0.000000 20 C 2.230144 2.304045 3.324567 2.289913 0.000000 21 O 3.292222 2.297364 3.292686 1.397433 1.390822 22 O 4.457572 2.436804 2.825151 1.191545 3.416266 23 O 2.829165 3.468092 4.459844 3.416847 1.191394 21 22 23 21 O 0.000000 22 O 2.270085 0.000000 23 O 2.268067 4.477818 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372971 0.792894 -0.514203 2 6 0 -1.242027 1.373929 0.314454 3 6 0 -1.280349 -1.359995 0.347937 4 6 0 -2.378952 -0.767189 -0.517211 5 1 0 -3.296522 1.141570 -0.063894 6 1 0 -2.353142 1.181798 -1.523726 7 1 0 -3.324353 -1.110113 -0.109310 8 1 0 -2.322191 -1.154448 -1.525131 9 6 0 -0.786776 0.714516 1.418207 10 1 0 -0.209012 1.233685 2.157503 11 6 0 -0.809786 -0.693878 1.435256 12 1 0 -0.248978 -1.214463 2.186114 13 1 0 -1.121832 -2.418932 0.265495 14 1 0 -1.073196 2.431779 0.233175 15 6 0 0.358209 0.685708 -1.100172 16 1 0 -0.063839 1.334404 -1.830447 17 6 0 0.357007 -0.676705 -1.116432 18 1 0 -0.091270 -1.320151 -1.834411 19 6 0 1.445647 -1.155861 -0.240132 20 6 0 1.460787 1.133868 -0.215256 21 8 0 1.986938 -0.016908 0.362039 22 8 0 1.830724 -2.254607 0.013346 23 8 0 1.882288 2.222907 0.020857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2335270 0.8984597 0.6748589 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9195506559 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610643470 A.U. after 14 cycles Convg = 0.5411D-08 -V/T = 2.0019 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 -0.000120865 0.000171822 -0.000262282 2 6 0.004986900 0.000055466 -0.007688078 3 6 0.004897614 -0.002643964 -0.001784763 4 6 -0.000426176 -0.000115321 -0.000714758 5 1 0.000056115 0.000197467 0.000237331 6 1 -0.000392150 0.000313303 -0.000156473 7 1 -0.000437717 -0.000190256 -0.000490208 8 1 -0.000223840 -0.000060734 0.000270641 9 6 0.001609591 -0.000610194 0.000952560 10 1 0.000392309 0.000303152 0.000242628 11 6 -0.000280338 0.001834316 0.000597784 12 1 -0.000111067 -0.000229619 0.000158628 13 1 0.000157582 -0.000113769 -0.000334641 14 1 -0.000155277 -0.000224354 0.000869975 15 6 -0.007154377 -0.005948803 0.004811908 16 1 0.000219226 0.001109774 -0.000363018 17 6 -0.003187868 0.005848083 0.003493897 18 1 -0.000237841 0.000082351 0.000825148 19 6 0.003124620 -0.001599577 -0.006314995 20 6 -0.000196916 0.001652977 0.001659938 21 8 -0.001179801 -0.000743645 0.002254960 22 8 -0.001702906 0.000411296 0.002225769 23 8 0.000363180 0.000500229 -0.000491950 ------------------------------------------------------------------- Cartesian Forces: Max 0.007688078 RMS 0.002318280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005474869 RMS 0.000790996 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -9.56D-04 DEPred=-1.23D-03 R= 7.80D-01 SS= 1.41D+00 RLast= 4.03D-01 DXNew= 4.0363D+00 1.2096D+00 Trust test= 7.80D-01 RLast= 4.03D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00349 0.00546 0.00847 0.01019 0.01081 Eigenvalues --- 0.01491 0.01535 0.01637 0.01661 0.01888 Eigenvalues --- 0.02041 0.02282 0.02785 0.03277 0.03760 Eigenvalues --- 0.04310 0.04628 0.05120 0.05518 0.06208 Eigenvalues --- 0.07068 0.07855 0.07989 0.08361 0.08921 Eigenvalues --- 0.09874 0.10555 0.10985 0.11667 0.12551 Eigenvalues --- 0.13355 0.14667 0.15424 0.15546 0.18781 Eigenvalues --- 0.19578 0.22460 0.24667 0.24983 0.25462 Eigenvalues --- 0.26704 0.27216 0.28045 0.29992 0.30923 Eigenvalues --- 0.31956 0.32665 0.35510 0.35563 0.35625 Eigenvalues --- 0.35642 0.36175 0.36461 0.36787 0.36799 Eigenvalues --- 0.37087 0.45347 0.47605 0.54946 1.08082 Eigenvalues --- 1.081721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.58000241D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87205 0.12795 Iteration 1 RMS(Cart)= 0.02221816 RMS(Int)= 0.00067491 Iteration 2 RMS(Cart)= 0.00052223 RMS(Int)= 0.00042451 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00042451 Iteration 1 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000497 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86797 -0.00067 -0.00030 -0.00040 -0.00075 2.86722 R2 2.94816 -0.00004 0.00018 -0.00029 -0.00020 2.94795 R3 2.05042 -0.00001 0.00003 -0.00010 -0.00007 2.05035 R4 2.04473 -0.00006 -0.00013 0.00044 0.00031 2.04504 R5 2.57749 -0.00209 -0.00076 -0.00412 -0.00485 2.57264 R6 2.03016 -0.00112 0.00024 -0.00108 -0.00072 2.02945 R7 4.24056 0.00439 0.00000 0.00000 0.00000 4.24056 R8 4.62512 0.00207 0.01566 -0.06910 -0.05354 4.57157 R9 2.87016 -0.00161 -0.00054 -0.00205 -0.00260 2.86756 R10 2.56850 0.00023 -0.00008 0.00001 -0.00003 2.56848 R11 2.02939 0.00004 -0.00002 0.00036 0.00033 2.02972 R12 4.34727 0.00547 0.00000 0.00000 0.00000 4.34727 R13 2.05082 -0.00007 0.00002 -0.00021 -0.00020 2.05063 R14 2.04326 0.00031 -0.00021 0.00178 0.00157 2.04484 R15 2.02642 -0.00013 -0.00004 -0.00024 -0.00028 2.02614 R16 2.66203 -0.00059 -0.00066 0.00048 -0.00009 2.66194 R17 2.02589 0.00003 0.00012 -0.00057 -0.00045 2.02544 R18 4.95508 0.00184 0.00733 -0.04080 -0.03350 4.92158 R19 2.01079 -0.00066 0.00017 0.00054 0.00085 2.01164 R20 2.57477 -0.00259 -0.00078 -0.00810 -0.00895 2.56582 R21 2.80266 -0.00004 0.00114 -0.00430 -0.00372 2.79894 R22 2.00922 0.00043 0.00034 0.00032 0.00066 2.00988 R23 2.79183 0.00104 -0.00023 0.00465 0.00494 2.79677 R24 2.64077 -0.00077 0.00118 -0.00491 -0.00334 2.63742 R25 2.25169 -0.00003 -0.00036 0.00130 0.00094 2.25263 R26 2.62827 0.00053 0.00075 -0.00073 -0.00025 2.62803 R27 2.25141 0.00053 -0.00036 0.00177 0.00141 2.25282 A1 1.96791 0.00004 0.00037 -0.00243 -0.00209 1.96582 A2 1.85944 -0.00013 -0.00052 0.00501 0.00447 1.86391 A3 1.93709 -0.00019 -0.00095 -0.00125 -0.00217 1.93492 A4 1.89535 0.00017 0.00023 0.00279 0.00307 1.89842 A5 1.93659 0.00010 0.00025 -0.00119 -0.00099 1.93560 A6 1.86221 0.00002 0.00064 -0.00256 -0.00192 1.86029 A7 2.10074 0.00007 0.00020 -0.00028 -0.00002 2.10071 A8 2.04068 -0.00014 -0.00035 -0.00035 -0.00088 2.03980 A9 1.64064 -0.00009 0.00134 -0.00770 -0.00639 1.63424 A10 1.44450 0.00022 0.00316 -0.02132 -0.01810 1.42640 A11 2.07695 0.00024 -0.00080 0.00592 0.00522 2.08217 A12 1.69496 0.00053 -0.00301 0.01637 0.01332 1.70828 A13 2.14207 0.00012 -0.00470 0.02434 0.01946 2.16153 A14 1.44441 -0.00086 0.00398 -0.01763 -0.01361 1.43080 A15 2.11159 -0.00024 0.00167 -0.00712 -0.00545 2.10614 A16 2.03522 -0.00004 -0.00025 0.00220 0.00183 2.03705 A17 1.60711 0.00018 -0.00165 0.01294 0.01127 1.61838 A18 2.08698 0.00026 -0.00017 -0.00157 -0.00171 2.08527 A19 1.68831 -0.00018 -0.00254 0.00284 0.00030 1.68861 A20 1.71020 0.00004 0.00039 0.00371 0.00411 1.71431 A21 1.96756 -0.00011 -0.00018 -0.00004 -0.00019 1.96737 A22 1.89505 0.00024 0.00007 0.00160 0.00167 1.89672 A23 1.93880 0.00014 0.00024 0.00034 0.00054 1.93934 A24 1.86783 -0.00020 0.00042 -0.00732 -0.00689 1.86095 A25 1.93181 -0.00018 -0.00103 0.00507 0.00400 1.93581 A26 1.85764 0.00012 0.00056 -0.00001 0.00056 1.85820 A27 2.09864 -0.00052 -0.00055 -0.00111 -0.00164 2.09701 A28 2.08025 0.00003 0.00052 -0.00307 -0.00261 2.07764 A29 2.07659 0.00045 0.00046 0.00190 0.00236 2.07896 A30 2.07825 0.00014 0.00026 -0.00007 0.00014 2.07840 A31 2.09835 -0.00032 -0.00021 -0.00204 -0.00223 2.09612 A32 2.07765 0.00021 0.00040 0.00002 0.00043 2.07808 A33 1.88974 0.00005 -0.00004 0.00059 0.00047 1.89021 A34 1.63217 0.00045 0.00105 0.00767 0.00872 1.64089 A35 1.29377 -0.00086 0.00770 -0.03008 -0.02236 1.27141 A36 2.30695 -0.00030 -0.00090 0.00505 0.00396 2.31090 A37 1.47184 0.00029 0.00172 -0.00597 -0.00425 1.46759 A38 2.21562 0.00075 -0.00241 0.01257 0.01042 2.22604 A39 2.11782 -0.00130 -0.00219 -0.00450 -0.00666 2.11116 A40 1.88592 0.00065 0.00016 0.00424 0.00431 1.89023 A41 1.86506 -0.00041 0.00037 -0.00045 -0.00026 1.86479 A42 1.52079 0.00005 0.00618 -0.01703 -0.01078 1.51001 A43 1.62139 0.00043 -0.00187 0.00898 0.00708 1.62846 A44 2.23136 -0.00015 -0.00067 -0.00161 -0.00230 2.22906 A45 1.89292 0.00030 0.00090 -0.00174 -0.00049 1.89243 A46 2.11174 -0.00017 -0.00227 0.00731 0.00486 2.11660 A47 1.85114 -0.00049 -0.00021 0.00103 -0.00081 1.85032 A48 2.29614 0.00009 0.00035 0.00164 -0.00156 2.29457 A49 2.13496 0.00049 -0.00003 0.00288 -0.00072 2.13424 A50 1.85342 -0.00060 -0.00027 -0.00115 -0.00181 1.85161 A51 2.28826 0.00024 0.00026 0.00074 0.00117 2.28943 A52 2.14150 0.00036 -0.00002 0.00043 0.00058 2.14208 A53 1.92727 0.00030 0.00050 0.00243 0.00375 1.93102 D1 -0.55535 -0.00017 -0.00077 -0.00046 -0.00124 -0.55659 D2 2.96888 -0.00070 0.00200 -0.01671 -0.01476 2.95411 D3 1.20138 0.00041 -0.00344 0.01400 0.01048 1.21187 D4 1.60657 0.00013 -0.00431 0.01506 0.01062 1.61720 D5 1.52209 -0.00002 -0.00062 0.00479 0.00422 1.52631 D6 -1.23687 -0.00055 0.00215 -0.01145 -0.00931 -1.24618 D7 -3.00436 0.00056 -0.00329 0.01925 0.01594 -2.98842 D8 -2.59917 0.00028 -0.00416 0.02032 0.01608 -2.58309 D9 -2.74036 -0.00018 -0.00064 0.00396 0.00336 -2.73701 D10 0.78387 -0.00071 0.00213 -0.01228 -0.01017 0.77370 D11 -0.98363 0.00041 -0.00332 0.01842 0.01508 -0.96855 D12 -0.57844 0.00012 -0.00418 0.01948 0.01522 -0.56322 D13 0.03407 -0.00017 0.00473 -0.01808 -0.01340 0.02067 D14 2.10052 -0.00033 0.00519 -0.02616 -0.02097 2.07955 D15 -2.14567 0.00003 0.00605 -0.02503 -0.01898 -2.16465 D16 -2.02237 -0.00015 0.00501 -0.02465 -0.01969 -2.04206 D17 0.04408 -0.00031 0.00547 -0.03273 -0.02727 0.01682 D18 2.08108 0.00006 0.00633 -0.03159 -0.02527 2.05580 D19 2.21935 -0.00032 0.00395 -0.02253 -0.01864 2.20072 D20 -1.99738 -0.00048 0.00441 -0.03062 -0.02621 -2.02359 D21 0.03962 -0.00012 0.00527 -0.02948 -0.02422 0.01539 D22 -2.82643 0.00015 0.00014 0.00275 0.00286 -2.82357 D23 0.56832 0.00029 -0.00191 0.01271 0.01081 0.57913 D24 -0.07532 0.00060 -0.00257 0.01794 0.01537 -0.05995 D25 -2.96375 0.00075 -0.00463 0.02790 0.02331 -2.94044 D26 1.73071 -0.00009 0.00036 0.00187 0.00225 1.73296 D27 -1.15772 0.00005 -0.00169 0.01183 0.01019 -1.14753 D28 1.68152 -0.00031 -0.00095 0.01491 0.01404 1.69557 D29 -1.20691 -0.00017 -0.00300 0.02488 0.02199 -1.18492 D30 -1.12097 -0.00013 0.00234 -0.02789 -0.02560 -1.14656 D31 -3.04645 -0.00100 0.00178 -0.03542 -0.03360 -3.08006 D32 0.99595 0.00002 0.00231 -0.02705 -0.02476 0.97119 D33 -0.92953 -0.00086 0.00175 -0.03457 -0.03276 -0.96230 D34 0.50530 -0.00009 -0.00687 0.02573 0.01889 0.52419 D35 -1.57701 -0.00019 -0.00712 0.02856 0.02142 -1.55559 D36 2.68884 -0.00012 -0.00749 0.03008 0.02259 2.71143 D37 -2.97024 -0.00010 -0.00261 0.00428 0.00170 -2.96854 D38 1.23063 -0.00020 -0.00287 0.00711 0.00423 1.23486 D39 -0.78669 -0.00013 -0.00323 0.00863 0.00539 -0.78131 D40 -1.22484 0.00004 -0.00305 0.01539 0.01241 -1.21243 D41 2.97603 -0.00006 -0.00331 0.01823 0.01494 2.99098 D42 0.95871 0.00001 -0.00367 0.01975 0.01611 0.97481 D43 -0.55833 0.00013 0.00450 -0.01519 -0.01070 -0.56903 D44 2.84177 -0.00004 0.00238 -0.00603 -0.00364 2.83813 D45 2.92694 0.00020 0.00012 0.00622 0.00633 2.93327 D46 0.04386 0.00003 -0.00200 0.01538 0.01339 0.05725 D47 1.12625 0.00019 0.00125 0.00051 0.00175 1.12799 D48 -1.75684 0.00002 -0.00087 0.00967 0.00880 -1.74803 D49 1.14690 -0.00001 0.00195 -0.02625 -0.02439 1.12252 D50 -1.10128 0.00021 0.00028 -0.01853 -0.01820 -1.11947 D51 3.07161 0.00039 0.00233 -0.02510 -0.02252 3.04909 D52 -0.97429 0.00023 0.00077 -0.02144 -0.02075 -0.99503 D53 3.06072 0.00044 -0.00090 -0.01371 -0.01456 3.04616 D54 0.95042 0.00062 0.00114 -0.02029 -0.01888 0.93154 D55 -3.09009 -0.00001 0.00145 -0.02131 -0.01997 -3.11006 D56 0.94492 0.00020 -0.00022 -0.01359 -0.01378 0.93113 D57 -1.16539 0.00038 0.00183 -0.02016 -0.01811 -1.18349 D58 0.00478 -0.00033 -0.00014 -0.00395 -0.00409 0.00070 D59 2.89096 -0.00024 0.00187 -0.01331 -0.01147 2.87949 D60 -2.88687 -0.00005 -0.00203 0.00632 0.00435 -2.88252 D61 -0.00069 0.00005 -0.00002 -0.00304 -0.00303 -0.00372 D62 -0.01179 0.00028 -0.00167 0.02748 0.02580 0.01401 D63 1.72916 -0.00006 0.00666 0.00356 0.01016 1.73932 D64 -1.74009 -0.00015 -0.00006 0.01827 0.01820 -1.72189 D65 0.00893 0.00016 -0.00263 0.04003 0.03753 0.04646 D66 1.74988 -0.00019 0.00571 0.01611 0.02189 1.77177 D67 -1.71936 -0.00027 -0.00101 0.03083 0.02992 -1.68944 D68 -1.78330 0.00105 -0.01193 0.07139 0.05953 -1.72377 D69 -0.04235 0.00071 -0.00359 0.04747 0.04388 0.00153 D70 2.77159 0.00062 -0.01031 0.06219 0.05192 2.82351 D71 1.73550 0.00106 -0.00044 0.03799 0.03751 1.77301 D72 -2.80673 0.00072 0.00789 0.01407 0.02187 -2.78486 D73 0.00721 0.00063 0.00117 0.02879 0.02991 0.03711 D74 1.82901 0.00041 0.00395 -0.00247 0.00146 1.83047 D75 -1.31083 0.00048 0.00657 -0.01930 -0.01273 -1.32356 D76 2.21507 -0.00004 0.00326 -0.00276 0.00026 2.21534 D77 -0.92477 0.00003 0.00587 -0.01959 -0.01393 -0.93870 D78 -2.88956 -0.00043 0.01440 -0.04217 -0.02766 -2.91721 D79 0.25378 -0.00036 0.01701 -0.05900 -0.04185 0.21194 D80 -0.09984 0.00007 0.00357 -0.00674 -0.00316 -0.10300 D81 3.04350 0.00014 0.00618 -0.02357 -0.01735 3.02615 D82 -1.81225 -0.00082 -0.00531 -0.04282 -0.04795 -1.86020 D83 1.28201 0.00149 0.00207 0.09486 0.09692 1.37893 D84 0.08749 -0.00105 -0.00546 -0.04027 -0.04569 0.04180 D85 -3.10144 0.00126 0.00192 0.09741 0.09918 -3.00225 D86 2.92811 -0.00113 -0.01129 -0.02858 -0.03978 2.88833 D87 -0.26082 0.00118 -0.00391 0.10910 0.10509 -0.15573 D88 -0.15418 0.00111 0.00786 0.03628 0.04411 -0.11007 D89 3.02932 -0.00092 0.00133 -0.08559 -0.08422 2.94510 D90 0.15849 -0.00074 -0.00720 -0.01946 -0.02665 0.13185 D91 -2.98466 -0.00080 -0.00953 -0.00439 -0.01395 -2.99861 Item Value Threshold Converged? Maximum Force 0.002304 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.114215 0.001800 NO RMS Displacement 0.022106 0.001200 NO Predicted change in Energy=-4.857862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357991 0.380794 0.656229 2 6 0 1.415706 1.213421 -0.192848 3 6 0 0.853940 -1.455830 -0.307902 4 6 0 2.026408 -1.142621 0.603068 5 1 0 3.356151 0.534897 0.259810 6 1 0 2.372913 0.737250 1.677919 7 1 0 2.883636 -1.670870 0.198532 8 1 0 1.861368 -1.540521 1.595709 9 6 0 0.880422 0.698249 -1.333649 10 1 0 0.463327 1.350695 -2.075225 11 6 0 0.591389 -0.679181 -1.391991 12 1 0 -0.042460 -1.045512 -2.174824 13 1 0 0.465128 -2.456264 -0.267814 14 1 0 1.465361 2.279182 -0.070255 15 6 0 -0.341468 0.861300 1.157676 16 1 0 0.221845 1.367820 1.905545 17 6 0 -0.656945 -0.458509 1.111526 18 1 0 -0.397927 -1.214328 1.813564 19 6 0 -1.786828 -0.636894 0.172427 20 6 0 -1.289108 1.596697 0.288806 21 8 0 -2.057290 0.628950 -0.349462 22 8 0 -2.461221 -1.586922 -0.079767 23 8 0 -1.448409 2.765070 0.113524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517268 0.000000 3 C 2.562206 2.730150 0.000000 4 C 1.559989 2.560738 1.517447 0.000000 5 H 1.084997 2.104904 3.247514 2.167974 0.000000 6 H 1.082189 2.154705 3.325712 2.193008 1.737451 7 H 2.166821 3.259929 2.102946 1.085144 2.256643 8 H 2.195611 3.313873 2.155415 1.082080 2.885544 9 C 2.498721 1.361381 2.385983 2.907397 2.948734 10 H 3.462846 2.114051 3.339549 3.979083 3.806093 11 C 2.905105 2.387339 1.359179 2.500863 3.441851 12 H 3.976352 3.340247 2.111230 3.465015 4.469417 13 H 3.533509 3.791545 1.074081 2.218488 4.193262 14 H 2.220011 1.073937 3.792180 3.532262 2.593561 15 C 2.787368 2.244007 2.990988 3.151211 3.819043 16 H 2.664232 2.419173 3.643060 3.354878 3.636768 17 C 3.162526 2.965237 2.300478 2.815479 4.221045 18 H 3.388056 3.634409 2.475098 2.710690 4.423465 19 C 4.295262 3.716627 2.806248 3.870656 5.275506 20 C 3.861962 2.773970 3.777120 4.312223 4.765154 21 O 4.535164 3.525314 3.580964 4.552183 5.448431 22 O 5.257224 4.783856 3.325587 4.560974 6.201552 23 O 4.524156 3.271793 4.826428 5.252052 5.298949 6 7 8 9 10 6 H 0.000000 7 H 2.872015 0.000000 8 H 2.335953 1.736124 0.000000 9 C 3.361338 3.460227 3.815165 0.000000 10 H 4.255457 4.489735 4.877438 1.072189 0.000000 11 C 3.821577 2.961015 3.358736 1.408636 2.145601 12 H 4.884249 3.819153 4.252824 2.144758 2.451030 13 H 4.198101 2.585247 2.502157 3.355507 4.214223 14 H 2.501463 4.205552 4.185976 2.106578 2.426121 15 C 2.766569 4.211074 3.288329 2.779623 3.367321 16 H 2.253115 4.385507 3.352982 3.372600 3.988124 17 C 3.306158 3.852155 2.783359 3.111345 3.831920 18 H 3.391845 3.685840 2.293094 3.898343 4.737487 19 C 4.632302 4.783620 4.018906 3.341421 3.750419 20 C 4.009823 5.300655 4.634181 2.854196 2.952996 21 O 4.873264 5.477429 4.883255 3.098965 3.138899 22 O 5.644474 5.352756 4.636179 4.238019 4.600481 23 O 4.600205 6.200920 5.629353 3.433586 3.231998 11 12 13 14 15 11 C 0.000000 12 H 1.071816 0.000000 13 H 2.106595 2.425810 0.000000 14 H 3.355999 4.213825 4.843960 0.000000 15 C 3.121556 3.851090 3.699845 2.604388 0.000000 16 H 3.898785 4.747993 4.405258 2.506132 1.064515 17 C 2.806178 3.394445 2.674444 3.660020 1.357775 18 H 3.397163 4.007754 2.572820 4.384659 2.177524 19 C 2.846947 2.952859 2.928348 4.374829 2.303121 20 C 3.397201 3.821632 4.451254 2.860386 1.481136 21 O 3.132663 3.193010 3.985951 3.900038 2.295539 22 O 3.444468 3.245426 3.058535 5.510436 3.466758 23 O 4.276707 4.661948 5.573991 2.959715 2.437193 16 17 18 19 20 16 H 0.000000 17 C 2.176745 0.000000 18 H 2.657079 1.063584 0.000000 19 C 3.325258 1.479987 2.226164 0.000000 20 C 2.224681 2.302253 3.319782 2.291331 0.000000 21 O 3.290204 2.297394 3.290873 1.395665 1.390692 22 O 4.457669 2.438833 2.825015 1.192041 3.412496 23 O 2.820176 3.466105 4.453005 3.419263 1.192139 21 22 23 21 O 0.000000 22 O 2.268477 0.000000 23 O 2.268943 4.472470 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364583 0.813493 -0.523717 2 6 0 -1.240366 1.364386 0.333463 3 6 0 -1.309990 -1.364829 0.317500 4 6 0 -2.393870 -0.746067 -0.545624 5 1 0 -3.292822 1.174115 -0.092970 6 1 0 -2.314486 1.212857 -1.528273 7 1 0 -3.342883 -1.081479 -0.140148 8 1 0 -2.342888 -1.122725 -1.558752 9 6 0 -0.818985 0.685066 1.435425 10 1 0 -0.249209 1.187101 2.192330 11 6 0 -0.855766 -0.723059 1.426184 12 1 0 -0.310330 -1.263100 2.174278 13 1 0 -1.164154 -2.424794 0.223379 14 1 0 -1.044043 2.417551 0.258345 15 6 0 0.363551 0.682599 -1.080109 16 1 0 -0.080203 1.340934 -1.789241 17 6 0 0.365619 -0.675032 -1.099790 18 1 0 -0.073642 -1.315881 -1.826132 19 6 0 1.439789 -1.154311 -0.201563 20 6 0 1.470809 1.136803 -0.207502 21 8 0 2.005115 -0.011694 0.366516 22 8 0 1.880198 -2.245267 -0.009691 23 8 0 1.899362 2.227102 0.013374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366297 0.8861459 0.6679860 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3552681870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610154438 A.U. after 13 cycles Convg = 0.6919D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389093 0.000261462 0.000791623 2 6 0.007035086 0.001408918 -0.006933917 3 6 0.005465509 -0.003443777 -0.004177439 4 6 -0.000388501 -0.000629859 0.000105651 5 1 -0.000212214 0.000042526 -0.000169735 6 1 -0.000131125 0.000135631 -0.000188627 7 1 -0.000011926 0.000002158 -0.000108810 8 1 -0.000477740 0.000174591 -0.000191427 9 6 -0.000059751 0.000649423 0.000798671 10 1 0.000027990 0.000099910 -0.000055732 11 6 -0.001591122 0.000771710 0.001057934 12 1 0.000073912 -0.000333762 -0.000572806 13 1 0.000122840 -0.000034917 0.000107652 14 1 0.000690452 0.000136278 -0.000090098 15 6 -0.004865183 -0.001888713 0.004944509 16 1 -0.002103500 -0.000087887 0.001054847 17 6 0.000407049 0.001846362 -0.000075085 18 1 -0.000363768 -0.000409834 -0.000011075 19 6 -0.010831750 0.002249673 0.011676704 20 6 -0.000794139 0.002190379 0.001078451 21 8 0.002313701 -0.001037673 -0.003987257 22 8 0.004950489 -0.000856926 -0.004228109 23 8 0.001132784 -0.001245671 -0.000825924 ------------------------------------------------------------------- Cartesian Forces: Max 0.011676704 RMS 0.002854689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005911853 RMS 0.000908269 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= 4.89D-04 DEPred=-4.86D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.97D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00326 0.00586 0.00960 0.01027 0.01058 Eigenvalues --- 0.01485 0.01540 0.01620 0.01740 0.02019 Eigenvalues --- 0.02244 0.02724 0.02867 0.03289 0.04231 Eigenvalues --- 0.04508 0.04985 0.05405 0.05492 0.06251 Eigenvalues --- 0.07091 0.07839 0.07959 0.08351 0.08856 Eigenvalues --- 0.09828 0.10529 0.10884 0.11640 0.12531 Eigenvalues --- 0.13350 0.14633 0.15401 0.15506 0.18614 Eigenvalues --- 0.19517 0.22465 0.24650 0.24930 0.25453 Eigenvalues --- 0.26714 0.27183 0.28072 0.30212 0.30908 Eigenvalues --- 0.32102 0.32695 0.35510 0.35563 0.35625 Eigenvalues --- 0.35642 0.36204 0.36478 0.36799 0.36801 Eigenvalues --- 0.37106 0.45388 0.47571 0.54871 1.08112 Eigenvalues --- 1.081711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.09645501D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.32766 0.62727 0.04507 Iteration 1 RMS(Cart)= 0.01496213 RMS(Int)= 0.00025564 Iteration 2 RMS(Cart)= 0.00024829 RMS(Int)= 0.00008106 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008106 Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86722 -0.00018 0.00040 -0.00176 -0.00135 2.86587 R2 2.94795 0.00063 0.00020 0.00058 0.00081 2.94876 R3 2.05035 -0.00013 0.00006 -0.00015 -0.00010 2.05025 R4 2.04504 -0.00014 -0.00025 -0.00008 -0.00033 2.04471 R5 2.57264 -0.00058 0.00299 -0.00652 -0.00354 2.56909 R6 2.02945 -0.00104 0.00057 -0.00051 -0.00002 2.02943 R7 4.24056 0.00414 0.00000 0.00000 0.00000 4.24056 R8 4.57157 0.00278 0.04151 -0.00973 0.03186 4.60344 R9 2.86756 -0.00067 0.00156 -0.00431 -0.00273 2.86482 R10 2.56848 0.00046 -0.00001 -0.00013 -0.00016 2.56832 R11 2.02972 -0.00001 -0.00023 0.00013 -0.00010 2.02962 R12 4.34727 0.00591 0.00000 0.00000 0.00000 4.34727 R13 2.05063 0.00003 0.00014 -0.00012 0.00002 2.05065 R14 2.04484 -0.00017 -0.00113 0.00069 -0.00045 2.04439 R15 2.02614 0.00009 0.00017 -0.00017 0.00000 2.02615 R16 2.66194 0.00063 -0.00017 -0.00045 -0.00065 2.66129 R17 2.02544 0.00049 0.00035 0.00029 0.00063 2.02607 R18 4.92158 0.00220 0.02511 -0.00805 0.01712 4.93870 R19 2.01164 -0.00136 -0.00051 -0.00001 -0.00061 2.01103 R20 2.56582 -0.00025 0.00574 -0.00544 0.00029 2.56612 R21 2.79894 0.00038 0.00290 -0.00084 0.00217 2.80111 R22 2.00988 0.00020 -0.00032 0.00087 0.00054 2.01042 R23 2.79677 -0.00027 -0.00340 0.00216 -0.00136 2.79541 R24 2.63742 0.00036 0.00266 -0.00092 0.00169 2.63911 R25 2.25263 -0.00122 -0.00076 -0.00004 -0.00079 2.25184 R26 2.62803 0.00096 0.00043 0.00161 0.00212 2.63015 R27 2.25282 -0.00125 -0.00107 0.00031 -0.00077 2.25205 A1 1.96582 0.00015 0.00153 -0.00007 0.00149 1.96731 A2 1.86391 -0.00017 -0.00319 0.00123 -0.00196 1.86195 A3 1.93492 -0.00017 0.00113 -0.00335 -0.00225 1.93268 A4 1.89842 -0.00009 -0.00198 0.00211 0.00010 1.89852 A5 1.93560 0.00017 0.00076 0.00050 0.00127 1.93687 A6 1.86029 0.00010 0.00151 -0.00026 0.00125 1.86154 A7 2.10071 0.00009 0.00009 0.00181 0.00187 2.10259 A8 2.03980 -0.00002 0.00047 -0.00214 -0.00154 2.03825 A9 1.63424 -0.00024 0.00477 -0.00590 -0.00110 1.63314 A10 1.42640 0.00016 0.01328 -0.00562 0.00761 1.43401 A11 2.08217 0.00016 -0.00379 0.00237 -0.00147 2.08070 A12 1.70828 0.00021 -0.01001 0.00458 -0.00544 1.70284 A13 2.16153 -0.00044 -0.01474 0.00537 -0.00927 2.15226 A14 1.43080 -0.00034 0.01055 -0.00623 0.00426 1.43507 A15 2.10614 0.00001 0.00425 -0.00034 0.00393 2.11007 A16 2.03705 -0.00006 -0.00132 0.00034 -0.00093 2.03612 A17 1.61838 -0.00021 -0.00816 0.00130 -0.00683 1.61154 A18 2.08527 0.00017 0.00109 -0.00035 0.00075 2.08601 A19 1.68861 -0.00016 -0.00110 -0.00359 -0.00471 1.68390 A20 1.71431 0.00005 -0.00263 0.00344 0.00080 1.71512 A21 1.96737 0.00008 0.00007 -0.00013 -0.00003 1.96733 A22 1.89672 -0.00016 -0.00110 0.00247 0.00137 1.89808 A23 1.93934 0.00022 -0.00028 -0.00001 -0.00029 1.93905 A24 1.86095 0.00004 0.00478 -0.00379 0.00096 1.86191 A25 1.93581 -0.00032 -0.00306 -0.00051 -0.00357 1.93224 A26 1.85820 0.00015 -0.00018 0.00203 0.00186 1.86006 A27 2.09701 -0.00011 0.00091 -0.00241 -0.00151 2.09550 A28 2.07764 0.00008 0.00194 -0.00114 0.00083 2.07847 A29 2.07896 0.00005 -0.00143 0.00186 0.00045 2.07940 A30 2.07840 0.00006 0.00000 0.00160 0.00159 2.07998 A31 2.09612 -0.00002 0.00143 -0.00091 0.00048 2.09660 A32 2.07808 0.00008 -0.00015 0.00160 0.00142 2.07950 A33 1.89021 0.00019 -0.00033 0.00009 -0.00021 1.89000 A34 1.64089 -0.00090 -0.00550 -0.00018 -0.00572 1.63518 A35 1.27141 -0.00015 0.01774 -0.00685 0.01080 1.28221 A36 2.31090 -0.00020 -0.00298 0.00097 -0.00193 2.30897 A37 1.46759 -0.00055 0.00347 -0.00135 0.00211 1.46970 A38 2.22604 0.00022 -0.00785 0.00540 -0.00242 2.22362 A39 2.11116 -0.00007 0.00371 -0.00628 -0.00232 2.10884 A40 1.89023 0.00016 -0.00284 0.00253 -0.00025 1.88998 A41 1.86479 -0.00065 0.00031 0.00057 0.00095 1.86574 A42 1.51001 0.00026 0.00943 -0.00249 0.00691 1.51692 A43 1.62846 0.00054 -0.00542 0.00378 -0.00163 1.62684 A44 2.22906 0.00034 0.00131 -0.00047 0.00092 2.22997 A45 1.89243 0.00010 0.00065 0.00032 0.00089 1.89332 A46 2.11660 -0.00051 -0.00407 -0.00027 -0.00430 2.11229 A47 1.85032 0.00022 0.00047 -0.00212 -0.00144 1.84888 A48 2.29457 -0.00034 0.00117 0.00036 0.00211 2.29668 A49 2.13424 0.00053 0.00048 0.00233 0.00338 2.13761 A50 1.85161 -0.00022 0.00112 -0.00278 -0.00170 1.84992 A51 2.28943 0.00006 -0.00069 0.00136 0.00049 2.28993 A52 2.14208 0.00016 -0.00039 0.00166 0.00109 2.14316 A53 1.93102 -0.00045 -0.00234 0.00123 -0.00120 1.92982 D1 -0.55659 0.00042 0.00056 0.00735 0.00792 -0.54867 D2 2.95411 -0.00027 0.01063 0.00093 0.01158 2.96569 D3 1.21187 0.00054 -0.00826 0.00944 0.00120 1.21307 D4 1.61720 0.00002 -0.00866 0.01066 0.00206 1.61926 D5 1.52631 0.00028 -0.00305 0.01070 0.00763 1.53394 D6 -1.24618 -0.00042 0.00702 0.00428 0.01129 -1.23488 D7 -2.98842 0.00039 -0.01188 0.01279 0.00092 -2.98751 D8 -2.58309 -0.00012 -0.01227 0.01401 0.00178 -2.58132 D9 -2.73701 0.00022 -0.00248 0.00934 0.00685 -2.73016 D10 0.77370 -0.00048 0.00759 0.00293 0.01051 0.78421 D11 -0.96855 0.00033 -0.01131 0.01144 0.00013 -0.96842 D12 -0.56322 -0.00018 -0.01170 0.01266 0.00099 -0.56223 D13 0.02067 -0.00014 0.01067 -0.01253 -0.00184 0.01884 D14 2.07955 -0.00015 0.01593 -0.01571 0.00023 2.07978 D15 -2.16465 0.00006 0.01489 -0.01174 0.00315 -2.16150 D16 -2.04206 0.00004 0.01500 -0.01540 -0.00038 -2.04243 D17 0.01682 0.00003 0.02026 -0.01857 0.00169 0.01851 D18 2.05580 0.00024 0.01922 -0.01461 0.00461 2.06042 D19 2.20072 -0.00012 0.01392 -0.01663 -0.00269 2.19803 D20 -2.02359 -0.00013 0.01918 -0.01980 -0.00062 -2.02421 D21 0.01539 0.00008 0.01814 -0.01584 0.00230 0.01770 D22 -2.82357 -0.00023 -0.00188 -0.00101 -0.00287 -2.82644 D23 0.57913 -0.00033 -0.00794 0.00599 -0.00195 0.57718 D24 -0.05995 0.00045 -0.01124 0.00462 -0.00661 -0.06656 D25 -2.94044 0.00034 -0.01730 0.01161 -0.00569 -2.94613 D26 1.73296 -0.00009 -0.00138 0.00274 0.00135 1.73430 D27 -1.14753 -0.00019 -0.00745 0.00973 0.00227 -1.14526 D28 1.69557 -0.00020 -0.00978 0.00155 -0.00828 1.68729 D29 -1.18492 -0.00030 -0.01584 0.00854 -0.00736 -1.19228 D30 -1.14656 0.00007 0.01803 -0.00337 0.01463 -1.13193 D31 -3.08006 0.00021 0.02322 -0.00603 0.01710 -3.06295 D32 0.97119 0.00014 0.01746 -0.00199 0.01548 0.98667 D33 -0.96230 0.00028 0.02264 -0.00464 0.01795 -0.94435 D34 0.52419 -0.00045 -0.01512 0.00450 -0.01063 0.51356 D35 -1.55559 -0.00033 -0.01691 0.00399 -0.01292 -1.56850 D36 2.71143 -0.00036 -0.01782 0.00398 -0.01383 2.69760 D37 -2.96854 -0.00007 -0.00206 0.00336 0.00128 -2.96726 D38 1.23486 0.00005 -0.00385 0.00285 -0.00100 1.23386 D39 -0.78131 0.00002 -0.00476 0.00285 -0.00191 -0.78322 D40 -1.21243 -0.00014 -0.00942 0.00797 -0.00149 -1.21391 D41 2.99098 -0.00001 -0.01121 0.00745 -0.00377 2.98721 D42 0.97481 -0.00005 -0.01212 0.00745 -0.00469 0.97013 D43 -0.56903 0.00062 0.00878 0.00881 0.01758 -0.55146 D44 2.83813 0.00010 0.00329 -0.00118 0.00209 2.84022 D45 2.93327 0.00028 -0.00421 0.00984 0.00563 2.93890 D46 0.05725 -0.00024 -0.00970 -0.00015 -0.00986 0.04739 D47 1.12799 0.00028 -0.00073 0.00807 0.00736 1.13536 D48 -1.74803 -0.00024 -0.00622 -0.00192 -0.00812 -1.75616 D49 1.12252 0.00011 0.01708 -0.00140 0.01570 1.13822 D50 -1.11947 -0.00023 0.01233 -0.00015 0.01220 -1.10727 D51 3.04909 0.00029 0.01596 0.00034 0.01624 3.06533 D52 -0.99503 0.00016 0.01422 -0.00081 0.01340 -0.98163 D53 3.04616 -0.00018 0.00947 0.00044 0.00991 3.05607 D54 0.93154 0.00034 0.01310 0.00092 0.01395 0.94548 D55 -3.11006 0.00002 0.01394 -0.00036 0.01358 -3.09648 D56 0.93113 -0.00032 0.00919 0.00089 0.01009 0.94122 D57 -1.18349 0.00020 0.01282 0.00137 0.01413 -1.16937 D58 0.00070 -0.00026 0.00270 -0.01413 -0.01144 -0.01075 D59 2.87949 0.00024 0.00837 -0.00463 0.00375 2.88324 D60 -2.88252 -0.00034 -0.00364 -0.00657 -0.01024 -2.89276 D61 -0.00372 0.00016 0.00203 0.00293 0.00495 0.00123 D62 0.01401 -0.00002 -0.01794 0.00184 -0.01607 -0.00205 D63 1.73932 -0.00006 -0.00448 -0.00121 -0.00564 1.73367 D64 -1.72189 -0.00041 -0.01225 -0.00271 -0.01494 -1.73683 D65 0.04646 -0.00017 -0.02616 0.00169 -0.02454 0.02192 D66 1.77177 -0.00022 -0.01271 -0.00137 -0.01412 1.75765 D67 -1.68944 -0.00056 -0.02048 -0.00286 -0.02342 -1.71286 D68 -1.72377 0.00003 -0.04422 0.00628 -0.03802 -1.76180 D69 0.00153 -0.00001 -0.03077 0.00322 -0.02760 -0.02607 D70 2.82351 -0.00036 -0.03854 0.00173 -0.03690 2.78661 D71 1.77301 -0.00090 -0.02538 0.00268 -0.02269 1.75033 D72 -2.78486 -0.00095 -0.01192 -0.00037 -0.01226 -2.79713 D73 0.03711 -0.00129 -0.01970 -0.00187 -0.02156 0.01555 D74 1.83047 -0.00003 0.00041 -0.00172 -0.00132 1.82916 D75 -1.32356 0.00092 0.01087 0.02068 0.03157 -1.29200 D76 2.21534 -0.00030 0.00097 -0.00127 -0.00023 2.21511 D77 -0.93870 0.00065 0.01143 0.02113 0.03265 -0.90605 D78 -2.91721 -0.00084 0.02367 -0.00823 0.01533 -2.90189 D79 0.21194 0.00010 0.03413 0.01417 0.04821 0.26014 D80 -0.10300 0.00008 0.00338 -0.00225 0.00113 -0.10188 D81 3.02615 0.00103 0.01384 0.02015 0.03401 3.06015 D82 -1.86020 0.00253 0.03037 0.00339 0.03368 -1.82653 D83 1.37893 -0.00254 -0.06443 -0.00352 -0.06797 1.31095 D84 0.04180 0.00206 0.02880 0.00546 0.03424 0.07604 D85 -3.00225 -0.00301 -0.06601 -0.00145 -0.06741 -3.06966 D86 2.88833 0.00192 0.02277 0.00403 0.02674 2.91507 D87 -0.15573 -0.00315 -0.07203 -0.00289 -0.07491 -0.23064 D88 -0.11007 -0.00201 -0.02689 -0.00708 -0.03398 -0.14405 D89 2.94510 0.00242 0.05709 -0.00106 0.05609 3.00119 D90 0.13185 0.00122 0.01538 0.00588 0.02131 0.15316 D91 -2.99861 0.00038 0.00602 -0.01416 -0.00811 -3.00673 Item Value Threshold Converged? Maximum Force 0.003106 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.088640 0.001800 NO RMS Displacement 0.015014 0.001200 NO Predicted change in Energy=-7.151901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355596 0.376650 0.657449 2 6 0 1.418301 1.216641 -0.188614 3 6 0 0.847126 -1.451844 -0.312907 4 6 0 2.019758 -1.146038 0.597956 5 1 0 3.354074 0.529779 0.261593 6 1 0 2.369634 0.730515 1.679865 7 1 0 2.875410 -1.676424 0.192848 8 1 0 1.849301 -1.546241 1.588496 9 6 0 0.874939 0.708731 -1.326613 10 1 0 0.459358 1.367171 -2.063730 11 6 0 0.574704 -0.665829 -1.387668 12 1 0 -0.062544 -1.026859 -2.170663 13 1 0 0.455511 -2.451225 -0.275331 14 1 0 1.480847 2.281906 -0.067722 15 6 0 -0.340176 0.865813 1.160554 16 1 0 0.203335 1.381401 1.916374 17 6 0 -0.649090 -0.455980 1.122984 18 1 0 -0.384342 -1.207297 1.828145 19 6 0 -1.788867 -0.645031 0.199185 20 6 0 -1.284552 1.589498 0.276470 21 8 0 -2.042868 0.610044 -0.358173 22 8 0 -2.423463 -1.612305 -0.086518 23 8 0 -1.428060 2.753799 0.066618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516552 0.000000 3 C 2.561340 2.731758 0.000000 4 C 1.560418 2.561776 1.516000 0.000000 5 H 1.084947 2.102779 3.246793 2.168387 0.000000 6 H 1.082013 2.152340 3.324434 2.194172 1.738078 7 H 2.168218 3.261672 2.102418 1.085155 2.258578 8 H 2.195607 3.313216 2.151418 1.081845 2.887018 9 C 2.497825 1.359506 2.386726 2.907706 2.949667 10 H 3.461455 2.111467 3.341046 3.979403 3.806275 11 C 2.905313 2.386017 1.359097 2.502296 3.445930 12 H 3.976865 3.339867 2.111721 3.466329 4.473507 13 H 3.532319 3.793116 1.074029 2.216532 4.192415 14 H 2.218347 1.073926 3.795077 3.533321 2.585996 15 C 2.785602 2.244009 2.992040 3.151722 3.816874 16 H 2.688242 2.436034 3.662163 3.380173 3.659333 17 C 3.152480 2.965140 2.300477 2.806170 4.211774 18 H 3.374415 3.632123 2.482020 2.701262 4.409907 19 C 4.293065 3.728556 2.803862 3.862079 5.275785 20 C 3.855752 2.767804 3.760476 4.301742 4.758159 21 O 4.520226 3.518011 3.550422 4.528017 5.433004 22 O 5.229611 4.772055 3.282340 4.519749 6.171680 23 O 4.507325 3.244961 4.796660 5.232448 5.277602 6 7 8 9 10 6 H 0.000000 7 H 2.874088 0.000000 8 H 2.337244 1.737148 0.000000 9 C 3.357604 3.464046 3.812105 0.000000 10 H 4.250764 4.493654 4.874287 1.072190 0.000000 11 C 3.818548 2.968599 3.355187 1.408292 2.145566 12 H 4.881641 3.826185 4.249257 2.145593 2.452590 13 H 4.196442 2.583684 2.497098 3.356552 4.216460 14 H 2.500164 4.204887 4.187306 2.103999 2.421618 15 C 2.762437 4.211818 3.285567 2.772576 3.359557 16 H 2.274300 4.411442 3.374582 3.379423 3.988355 17 C 3.290985 3.844053 2.765381 3.111229 3.835060 18 H 3.370680 3.676991 2.271888 3.899930 4.741984 19 C 4.623599 4.776954 3.997328 3.355084 3.771505 20 C 4.007549 5.289473 4.623344 2.830022 2.926976 21 O 4.861922 5.451699 4.856755 3.075909 3.121426 22 O 5.619848 5.306620 4.589831 4.219538 4.593180 23 O 4.595512 6.177594 5.616722 3.380414 3.165986 11 12 13 14 15 11 C 0.000000 12 H 1.072151 0.000000 13 H 2.106927 2.426826 0.000000 14 H 3.354474 4.213353 4.847365 0.000000 15 C 3.110686 3.841392 3.701030 2.613447 0.000000 16 H 3.904582 4.751240 4.422238 2.525783 1.064189 17 C 2.800908 3.393825 2.675151 3.667483 1.357930 18 H 3.399178 4.015791 2.584051 4.387229 2.178397 19 C 2.846929 2.956715 2.919715 4.396502 2.303385 20 C 3.363434 3.785114 4.433931 2.871468 1.482286 21 O 3.088592 3.144242 3.952231 3.911017 2.295890 22 O 3.402619 3.203178 3.004651 5.514424 3.469343 23 O 4.221359 4.600374 5.545904 2.949995 2.438172 16 17 18 19 20 16 H 0.000000 17 C 2.175331 0.000000 18 H 2.656032 1.063871 0.000000 19 C 3.320245 1.479269 2.223138 0.000000 20 C 2.224049 2.303123 3.322670 2.292035 0.000000 21 O 3.288462 2.296268 3.291416 1.396558 1.391814 22 O 4.458018 2.438931 2.826301 1.191620 3.417664 23 O 2.822503 3.467764 4.458992 3.420497 1.191734 21 22 23 21 O 0.000000 22 O 2.271009 0.000000 23 O 2.270270 4.480753 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366028 0.792227 -0.523250 2 6 0 -1.243438 1.367182 0.318860 3 6 0 -1.287976 -1.364116 0.341881 4 6 0 -2.382056 -0.768109 -0.521843 5 1 0 -3.294419 1.151400 -0.091747 6 1 0 -2.323619 1.178212 -1.533185 7 1 0 -3.325770 -1.106909 -0.106897 8 1 0 -2.329823 -1.159021 -1.529239 9 6 0 -0.802532 0.707653 1.422888 10 1 0 -0.231608 1.227460 2.166823 11 6 0 -0.819684 -0.700507 1.431592 12 1 0 -0.262449 -1.224885 2.182608 13 1 0 -1.133582 -2.423900 0.260897 14 1 0 -1.066197 2.422919 0.233285 15 6 0 0.357961 0.680051 -1.094982 16 1 0 -0.072392 1.332770 -1.816961 17 6 0 0.360648 -0.677810 -1.108366 18 1 0 -0.083657 -1.323215 -1.827995 19 6 0 1.449448 -1.153231 -0.227046 20 6 0 1.462028 1.138754 -0.218740 21 8 0 1.993782 -0.009421 0.360981 22 8 0 1.855299 -2.248605 0.008329 23 8 0 1.870081 2.232101 0.022746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2338546 0.8959268 0.6731004 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6608088342 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610847617 A.U. after 12 cycles Convg = 0.8022D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037239 -0.000021293 0.000723149 2 6 0.007459719 0.001809693 -0.004905595 3 6 0.003683908 -0.002567024 -0.003757069 4 6 0.000097995 -0.000073467 0.000027336 5 1 0.000012065 -0.000063183 0.000034942 6 1 0.000072277 -0.000054218 -0.000018875 7 1 0.000130478 0.000086686 0.000043145 8 1 0.000060921 0.000061076 -0.000045941 9 6 -0.001284076 -0.000365492 -0.000985265 10 1 -0.000002652 -0.000048325 -0.000110917 11 6 0.000232537 -0.000213246 -0.000143055 12 1 -0.000047607 -0.000040205 0.000007167 13 1 -0.000062878 0.000041222 -0.000065918 14 1 0.000273104 0.000133971 0.000277526 15 6 -0.006716408 -0.000833826 0.005974840 16 1 -0.000282206 0.000128647 0.000305833 17 6 -0.003320718 0.001694608 0.003349948 18 1 -0.000200500 0.000082328 0.000166453 19 6 -0.000302321 0.000056172 -0.000619165 20 6 0.001669526 0.000538568 -0.001518968 21 8 -0.001377978 -0.000268079 0.000465356 22 8 0.000452467 0.000497942 0.000280583 23 8 -0.000510414 -0.000582553 0.000514491 ------------------------------------------------------------------- Cartesian Forces: Max 0.007459719 RMS 0.001854335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005997401 RMS 0.000678853 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.93D-04 DEPred=-7.15D-04 R= 9.69D-01 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 2.0182D+00 6.1305D-01 Trust test= 9.69D-01 RLast= 2.04D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00314 0.00655 0.01031 0.01093 0.01310 Eigenvalues --- 0.01470 0.01550 0.01633 0.01792 0.02021 Eigenvalues --- 0.02232 0.02753 0.03151 0.03285 0.04301 Eigenvalues --- 0.04555 0.05056 0.05302 0.05564 0.06273 Eigenvalues --- 0.07102 0.07854 0.07970 0.08357 0.08930 Eigenvalues --- 0.09828 0.10572 0.10886 0.11409 0.12538 Eigenvalues --- 0.13357 0.14680 0.15414 0.15517 0.18914 Eigenvalues --- 0.19743 0.22562 0.24579 0.24981 0.25473 Eigenvalues --- 0.26745 0.27216 0.29550 0.30609 0.30992 Eigenvalues --- 0.32015 0.32687 0.35509 0.35562 0.35625 Eigenvalues --- 0.35645 0.36160 0.36451 0.36794 0.36803 Eigenvalues --- 0.37112 0.45365 0.47292 0.54980 1.08149 Eigenvalues --- 1.084131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.13571825D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55212 0.12957 0.26810 0.05021 Iteration 1 RMS(Cart)= 0.00464702 RMS(Int)= 0.00005203 Iteration 2 RMS(Cart)= 0.00002626 RMS(Int)= 0.00004521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004521 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86587 0.00044 0.00073 0.00003 0.00077 2.86663 R2 2.94876 0.00025 -0.00023 0.00035 0.00013 2.94890 R3 2.05025 -0.00001 0.00008 -0.00012 -0.00004 2.05021 R4 2.04471 -0.00003 0.00000 -0.00013 -0.00013 2.04458 R5 2.56909 0.00162 0.00283 0.00029 0.00311 2.57220 R6 2.02943 -0.00083 0.00033 -0.00004 0.00025 2.02968 R7 4.24056 0.00436 0.00000 0.00000 0.00000 4.24056 R8 4.60344 0.00230 0.00892 0.00066 0.00961 4.61305 R9 2.86482 0.00053 0.00184 -0.00198 -0.00014 2.86469 R10 2.56832 0.00009 0.00005 0.00076 0.00079 2.56911 R11 2.02962 -0.00002 -0.00007 0.00005 -0.00002 2.02960 R12 4.34727 0.00600 0.00000 0.00000 0.00000 4.34727 R13 2.05065 0.00004 0.00006 0.00001 0.00007 2.05071 R14 2.04439 -0.00007 -0.00038 0.00026 -0.00013 2.04426 R15 2.02615 0.00005 0.00007 -0.00001 0.00006 2.02621 R16 2.66129 0.00021 0.00006 -0.00058 -0.00053 2.66075 R17 2.02607 0.00004 -0.00009 0.00028 0.00019 2.02626 R18 4.93870 0.00204 0.00587 -0.00301 0.00290 4.94160 R19 2.01103 -0.00078 0.00007 0.00018 0.00020 2.01123 R20 2.56612 0.00010 0.00241 -0.00233 0.00007 2.56618 R21 2.80111 0.00031 0.00066 0.00017 0.00087 2.80199 R22 2.01042 0.00000 -0.00032 0.00052 0.00020 2.01063 R23 2.79541 0.00023 -0.00105 0.00155 0.00044 2.79585 R24 2.63911 -0.00025 0.00077 -0.00110 -0.00034 2.63877 R25 2.25184 -0.00071 -0.00009 -0.00041 -0.00050 2.25134 R26 2.63015 0.00043 -0.00058 0.00146 0.00093 2.63108 R27 2.25205 -0.00060 -0.00025 -0.00014 -0.00039 2.25166 A1 1.96731 -0.00008 0.00014 0.00019 0.00035 1.96766 A2 1.86195 0.00006 -0.00075 0.00056 -0.00019 1.86176 A3 1.93268 0.00007 0.00132 -0.00137 -0.00006 1.93262 A4 1.89852 -0.00007 -0.00093 0.00048 -0.00047 1.89805 A5 1.93687 0.00004 -0.00015 0.00054 0.00039 1.93726 A6 1.86154 -0.00003 0.00030 -0.00040 -0.00009 1.86145 A7 2.10259 -0.00014 -0.00075 0.00186 0.00111 2.10369 A8 2.03825 0.00019 0.00083 -0.00260 -0.00171 2.03655 A9 1.63314 0.00006 0.00305 -0.00468 -0.00161 1.63153 A10 1.43401 0.00027 0.00359 -0.00250 0.00107 1.43507 A11 2.08070 0.00017 -0.00131 0.00251 0.00118 2.08187 A12 1.70284 0.00019 -0.00298 0.00145 -0.00154 1.70130 A13 2.15226 -0.00025 -0.00389 0.00116 -0.00268 2.14958 A14 1.43507 -0.00054 0.00399 -0.00454 -0.00059 1.43448 A15 2.11007 -0.00002 0.00063 -0.00038 0.00027 2.11035 A16 2.03612 0.00010 -0.00027 0.00037 0.00012 2.03624 A17 1.61154 -0.00016 -0.00117 0.00050 -0.00067 1.61087 A18 2.08601 -0.00009 0.00014 -0.00051 -0.00036 2.08565 A19 1.68390 0.00024 0.00102 -0.00133 -0.00033 1.68357 A20 1.71512 -0.00005 -0.00152 0.00246 0.00095 1.71607 A21 1.96733 0.00027 0.00001 0.00021 0.00024 1.96757 A22 1.89808 -0.00017 -0.00112 0.00114 0.00001 1.89810 A23 1.93905 -0.00011 0.00005 -0.00066 -0.00061 1.93843 A24 1.86191 0.00003 0.00193 -0.00126 0.00066 1.86257 A25 1.93224 -0.00006 -0.00008 -0.00058 -0.00066 1.93158 A26 1.86006 0.00004 -0.00079 0.00123 0.00045 1.86051 A27 2.09550 0.00015 0.00098 -0.00086 0.00012 2.09562 A28 2.07847 -0.00009 0.00066 -0.00078 -0.00009 2.07838 A29 2.07940 -0.00004 -0.00077 0.00107 0.00030 2.07970 A30 2.07998 0.00013 -0.00065 0.00091 0.00028 2.08026 A31 2.09660 -0.00011 0.00041 -0.00076 -0.00035 2.09625 A32 2.07950 -0.00002 -0.00061 0.00109 0.00047 2.07997 A33 1.89000 0.00002 -0.00007 -0.00094 -0.00100 1.88901 A34 1.63518 0.00028 0.00020 -0.00111 -0.00093 1.63424 A35 1.28221 -0.00049 0.00530 -0.00275 0.00249 1.28471 A36 2.30897 -0.00030 -0.00075 -0.00045 -0.00117 2.30780 A37 1.46970 0.00037 0.00109 0.00060 0.00168 1.47138 A38 2.22362 0.00031 -0.00318 0.00275 -0.00037 2.22325 A39 2.10884 0.00005 0.00230 -0.00362 -0.00115 2.10768 A40 1.88998 -0.00018 -0.00120 0.00123 0.00005 1.89004 A41 1.86574 -0.00053 -0.00020 0.00155 0.00138 1.86712 A42 1.51692 0.00018 0.00276 0.00032 0.00307 1.51999 A43 1.62684 0.00049 -0.00226 0.00497 0.00272 1.62956 A44 2.22997 0.00001 0.00006 -0.00131 -0.00119 2.22878 A45 1.89332 -0.00003 0.00011 0.00006 0.00012 1.89344 A46 2.11229 -0.00002 -0.00051 -0.00091 -0.00140 2.11090 A47 1.84888 0.00034 0.00082 0.00008 0.00104 1.84992 A48 2.29668 -0.00034 -0.00031 -0.00127 -0.00125 2.29543 A49 2.13761 0.00000 -0.00129 0.00118 0.00021 2.13783 A50 1.84992 0.00023 0.00123 -0.00008 0.00109 1.85101 A51 2.28993 0.00008 -0.00049 0.00046 -0.00012 2.28981 A52 2.14316 -0.00030 -0.00068 -0.00005 -0.00082 2.14234 A53 1.92982 -0.00028 -0.00046 0.00071 0.00020 1.93001 D1 -0.54867 0.00023 -0.00345 0.01109 0.00764 -0.54104 D2 2.96569 -0.00045 0.00030 0.00543 0.00573 2.97142 D3 1.21307 0.00047 -0.00523 0.01026 0.00503 1.21810 D4 1.61926 0.00007 -0.00600 0.01135 0.00539 1.62464 D5 1.53394 0.00014 -0.00500 0.01215 0.00714 1.54108 D6 -1.23488 -0.00054 -0.00125 0.00649 0.00524 -1.22964 D7 -2.98751 0.00038 -0.00678 0.01132 0.00454 -2.98297 D8 -2.58132 -0.00002 -0.00755 0.01241 0.00489 -2.57642 D9 -2.73016 0.00017 -0.00439 0.01129 0.00689 -2.72326 D10 0.78421 -0.00051 -0.00064 0.00563 0.00499 0.78920 D11 -0.96842 0.00041 -0.00616 0.01046 0.00429 -0.96413 D12 -0.56223 0.00001 -0.00693 0.01155 0.00465 -0.55758 D13 0.01884 -0.00005 0.00694 -0.01408 -0.00712 0.01171 D14 2.07978 0.00004 0.00861 -0.01477 -0.00615 2.07363 D15 -2.16150 -0.00009 0.00700 -0.01295 -0.00595 -2.16745 D16 -2.04243 -0.00003 0.00840 -0.01520 -0.00680 -2.04923 D17 0.01851 0.00006 0.01007 -0.01589 -0.00582 0.01269 D18 2.06042 -0.00006 0.00846 -0.01408 -0.00562 2.05480 D19 2.19803 0.00002 0.00868 -0.01532 -0.00662 2.19141 D20 -2.02421 0.00011 0.01035 -0.01601 -0.00565 -2.02986 D21 0.01770 -0.00001 0.00875 -0.01420 -0.00545 0.01225 D22 -2.82644 -0.00011 0.00043 -0.00242 -0.00199 -2.82843 D23 0.57718 -0.00016 -0.00332 -0.00010 -0.00341 0.57377 D24 -0.06656 0.00060 -0.00294 0.00229 -0.00064 -0.06720 D25 -2.94613 0.00054 -0.00669 0.00461 -0.00207 -2.94819 D26 1.73430 -0.00027 -0.00118 0.00180 0.00062 1.73493 D27 -1.14526 -0.00032 -0.00492 0.00412 -0.00080 -1.14607 D28 1.68729 -0.00019 -0.00114 -0.00123 -0.00239 1.68489 D29 -1.19228 -0.00025 -0.00488 0.00109 -0.00382 -1.19610 D30 -1.13193 -0.00002 0.00251 0.00167 0.00417 -1.12777 D31 -3.06295 0.00007 0.00373 0.00096 0.00465 -3.05830 D32 0.98667 -0.00012 0.00186 0.00289 0.00475 0.99142 D33 -0.94435 -0.00003 0.00308 0.00218 0.00523 -0.93911 D34 0.51356 0.00006 -0.00395 0.00771 0.00376 0.51732 D35 -1.56850 0.00010 -0.00383 0.00700 0.00318 -1.56533 D36 2.69760 0.00007 -0.00393 0.00654 0.00262 2.70022 D37 -2.96726 0.00002 -0.00214 0.00594 0.00379 -2.96347 D38 1.23386 0.00005 -0.00202 0.00523 0.00321 1.23707 D39 -0.78322 0.00003 -0.00213 0.00477 0.00265 -0.78057 D40 -1.21391 -0.00011 -0.00448 0.00902 0.00453 -1.20939 D41 2.98721 -0.00007 -0.00437 0.00832 0.00394 2.99115 D42 0.97013 -0.00010 -0.00447 0.00785 0.00338 0.97351 D43 -0.55146 0.00005 -0.00270 0.00355 0.00083 -0.55062 D44 2.84022 0.00004 0.00116 -0.00221 -0.00106 2.83915 D45 2.93890 0.00006 -0.00449 0.00520 0.00071 2.93961 D46 0.04739 0.00005 -0.00063 -0.00056 -0.00119 0.04620 D47 1.13536 -0.00001 -0.00336 0.00324 -0.00012 1.13524 D48 -1.75616 -0.00002 0.00050 -0.00251 -0.00201 -1.75817 D49 1.13822 -0.00008 0.00150 0.00279 0.00430 1.14251 D50 -1.10727 -0.00006 0.00044 0.00380 0.00424 -1.10302 D51 3.06533 -0.00003 0.00081 0.00484 0.00561 3.07094 D52 -0.98163 -0.00006 0.00090 0.00326 0.00416 -0.97747 D53 3.05607 -0.00004 -0.00016 0.00426 0.00411 3.06018 D54 0.94548 -0.00001 0.00021 0.00531 0.00548 0.95096 D55 -3.09648 -0.00001 0.00084 0.00356 0.00441 -3.09207 D56 0.94122 0.00001 -0.00022 0.00456 0.00436 0.94558 D57 -1.16937 0.00004 0.00015 0.00561 0.00572 -1.16364 D58 -0.01075 0.00006 0.00637 -0.00744 -0.00107 -0.01182 D59 2.88324 0.00006 0.00271 -0.00201 0.00069 2.88393 D60 -2.89276 -0.00002 0.00241 -0.00485 -0.00246 -2.89521 D61 0.00123 -0.00003 -0.00126 0.00058 -0.00070 0.00053 D62 -0.00205 -0.00008 -0.00167 -0.00351 -0.00518 -0.00723 D63 1.73367 -0.00028 0.00191 -0.00236 -0.00043 1.73324 D64 -1.73683 -0.00040 0.00088 -0.00968 -0.00880 -1.74563 D65 0.02192 -0.00004 -0.00199 -0.00649 -0.00850 0.01342 D66 1.75765 -0.00025 0.00160 -0.00533 -0.00376 1.75389 D67 -1.71286 -0.00037 0.00057 -0.01266 -0.01212 -1.72498 D68 -1.76180 0.00071 -0.00660 -0.00447 -0.01111 -1.77291 D69 -0.02607 0.00051 -0.00302 -0.00332 -0.00636 -0.03243 D70 2.78661 0.00039 -0.00405 -0.01065 -0.01473 2.77188 D71 1.75033 0.00017 -0.00196 -0.00465 -0.00660 1.74373 D72 -2.79713 -0.00003 0.00163 -0.00350 -0.00185 -2.79898 D73 0.01555 -0.00015 0.00060 -0.01082 -0.01022 0.00533 D74 1.82916 0.00052 0.00168 0.01406 0.01574 1.84490 D75 -1.29200 -0.00004 -0.00751 -0.00498 -0.01248 -1.30448 D76 2.21511 0.00021 0.00130 0.01519 0.01651 2.23162 D77 -0.90605 -0.00035 -0.00789 -0.00385 -0.01172 -0.91776 D78 -2.90189 -0.00015 0.00759 0.01357 0.02113 -2.88076 D79 0.26014 -0.00070 -0.00159 -0.00547 -0.00709 0.25305 D80 -0.10188 0.00042 0.00190 0.01525 0.01715 -0.08473 D81 3.06015 -0.00013 -0.00728 -0.00379 -0.01108 3.04908 D82 -1.82653 0.00024 -0.00190 -0.00090 -0.00283 -1.82936 D83 1.31095 0.00040 0.00041 -0.00294 -0.00255 1.30841 D84 0.07604 -0.00015 -0.00293 0.00262 -0.00031 0.07573 D85 -3.06966 0.00001 -0.00063 0.00058 -0.00003 -3.06970 D86 2.91507 -0.00026 -0.00374 -0.00422 -0.00799 2.90707 D87 -0.23064 -0.00010 -0.00143 -0.00626 -0.00771 -0.23835 D88 -0.14405 0.00046 0.00426 0.00739 0.01165 -0.13240 D89 3.00119 0.00032 0.00221 0.00921 0.01140 3.01259 D90 0.15316 -0.00055 -0.00389 -0.01375 -0.01763 0.13553 D91 -3.00673 -0.00005 0.00433 0.00331 0.00763 -2.99910 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.021454 0.001800 NO RMS Displacement 0.004645 0.001200 NO Predicted change in Energy=-4.573070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354817 0.374792 0.660774 2 6 0 1.421765 1.217033 -0.188464 3 6 0 0.847333 -1.451594 -0.315603 4 6 0 2.020582 -1.148067 0.595108 5 1 0 3.355344 0.529374 0.270762 6 1 0 2.363212 0.726086 1.684066 7 1 0 2.876740 -1.675903 0.187654 8 1 0 1.850674 -1.551837 1.584222 9 6 0 0.876965 0.709880 -1.328079 10 1 0 0.463440 1.369293 -2.065531 11 6 0 0.574849 -0.663956 -1.389691 12 1 0 -0.062456 -1.024349 -2.173071 13 1 0 0.454667 -2.450593 -0.279173 14 1 0 1.488148 2.282101 -0.066712 15 6 0 -0.339556 0.868292 1.157532 16 1 0 0.196858 1.387320 1.916213 17 6 0 -0.645928 -0.454193 1.122298 18 1 0 -0.380654 -1.202620 1.830489 19 6 0 -1.791008 -0.646185 0.205321 20 6 0 -1.282006 1.588173 0.267530 21 8 0 -2.052430 0.607432 -0.351429 22 8 0 -2.424199 -1.615583 -0.075165 23 8 0 -1.433227 2.751979 0.061547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516957 0.000000 3 C 2.561544 2.732710 0.000000 4 C 1.560489 2.562472 1.515928 0.000000 5 H 1.084924 2.102972 3.249336 2.168087 0.000000 6 H 1.081945 2.152607 3.322477 2.194464 1.737944 7 H 2.168317 3.259984 2.102873 1.085190 2.258145 8 H 2.195180 3.315572 2.150832 1.081778 2.884554 9 C 2.500373 1.361152 2.387039 2.908346 2.954867 10 H 3.463968 2.113043 3.341710 3.980050 3.811409 11 C 2.907179 2.387118 1.359517 2.502786 3.451420 12 H 3.978879 3.341462 2.111975 3.466579 4.479702 13 H 3.532261 3.794072 1.074017 2.216536 4.194826 14 H 2.217697 1.074058 3.796455 3.533772 2.583092 15 C 2.783874 2.244009 2.993444 3.154723 3.814907 16 H 2.694091 2.441119 3.669272 3.391087 3.663280 17 C 3.147171 2.964194 2.300477 2.805292 4.207457 18 H 3.367383 3.630373 2.485086 2.700940 4.403435 19 C 4.293914 3.734777 2.807292 3.864200 5.279315 20 C 3.854013 2.766957 3.756902 4.301326 4.756688 21 O 4.527969 3.531034 3.556613 4.535101 5.444010 22 O 5.228976 4.777864 3.284452 4.519283 6.174433 23 O 4.512135 3.251083 4.797210 5.236778 5.283385 6 7 8 9 10 6 H 0.000000 7 H 2.876198 0.000000 8 H 2.337006 1.737413 0.000000 9 C 3.358900 3.462442 3.813786 0.000000 10 H 4.252331 4.491556 4.876281 1.072224 0.000000 11 C 3.818172 2.968292 3.355625 1.408011 2.145524 12 H 4.881126 3.825757 4.249183 2.145710 2.453091 13 H 4.193822 2.585442 2.495764 3.356654 4.216952 14 H 2.500428 4.202224 4.189999 2.106294 2.424566 15 C 2.757247 4.214042 3.291838 2.771873 3.359158 16 H 2.276886 4.421880 3.388801 3.383327 3.990698 17 C 3.280787 3.843868 2.766083 3.111047 3.836411 18 H 3.357104 3.678793 2.271877 3.900745 4.744071 19 C 4.618155 4.780011 3.997927 3.362783 3.781727 20 C 4.004669 5.287319 4.626772 2.824628 2.921928 21 O 4.863662 5.459024 4.862449 3.089612 3.138182 22 O 5.612273 5.307793 4.586084 4.227914 4.605378 23 O 4.598886 6.180441 5.623644 3.382044 3.167590 11 12 13 14 15 11 C 0.000000 12 H 1.072252 0.000000 13 H 2.107075 2.426610 0.000000 14 H 3.356135 4.215890 4.848878 0.000000 15 C 3.110026 3.840806 3.702690 2.614982 0.000000 16 H 3.908914 4.754538 4.428968 2.529833 1.064296 17 C 2.800782 3.394844 2.676012 3.668151 1.357967 18 H 3.401867 4.020139 2.589570 4.385781 2.177898 19 C 2.853358 2.964396 2.921246 4.404739 2.303706 20 C 3.356542 3.777447 4.430186 2.875240 1.482749 21 O 3.097904 3.152949 3.955031 3.926993 2.297597 22 O 3.409965 3.213814 3.004452 5.522542 3.469138 23 O 4.219842 4.597084 5.544997 2.961699 2.438355 16 17 18 19 20 16 H 0.000000 17 C 2.175261 0.000000 18 H 2.654931 1.063977 0.000000 19 C 3.318721 1.479499 2.222586 0.000000 20 C 2.223856 2.303580 3.323222 2.292446 0.000000 21 O 3.287814 2.297209 3.291183 1.396376 1.392306 22 O 4.455665 2.438235 2.824558 1.191358 3.418493 23 O 2.821215 3.467647 4.458242 3.419971 1.191529 21 22 23 21 O 0.000000 22 O 2.270755 0.000000 23 O 2.270032 4.480660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366501 0.786674 -0.531574 2 6 0 -1.248967 1.368759 0.313089 3 6 0 -1.287496 -1.363453 0.348317 4 6 0 -2.382374 -0.773679 -0.518542 5 1 0 -3.297526 1.148456 -0.108058 6 1 0 -2.318508 1.165446 -1.543915 7 1 0 -3.326048 -1.109498 -0.100999 8 1 0 -2.329961 -1.171440 -1.523173 9 6 0 -0.806957 0.713895 1.421472 10 1 0 -0.239147 1.238281 2.164626 11 6 0 -0.820650 -0.693978 1.435582 12 1 0 -0.263472 -1.214565 2.189416 13 1 0 -1.130782 -2.423253 0.272314 14 1 0 -1.076529 2.425074 0.223277 15 6 0 0.357972 0.679664 -1.093493 16 1 0 -0.064658 1.331273 -1.821172 17 6 0 0.359395 -0.678257 -1.104423 18 1 0 -0.083396 -1.323590 -1.825208 19 6 0 1.452092 -1.153298 -0.227344 20 6 0 1.458021 1.139088 -0.211809 21 8 0 2.001494 -0.009947 0.356411 22 8 0 1.856860 -2.248998 0.007047 23 8 0 1.871997 2.231611 0.022199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2338252 0.8944468 0.6722120 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3578303530 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610861663 A.U. after 12 cycles Convg = 0.3715D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042049 -0.000041092 0.000297345 2 6 0.006752437 0.001097203 -0.005510836 3 6 0.003369375 -0.002241631 -0.003830145 4 6 0.000059321 0.000065841 0.000083137 5 1 0.000067232 -0.000053878 0.000024982 6 1 0.000044868 -0.000031964 -0.000023329 7 1 0.000068443 0.000073568 0.000021592 8 1 0.000131687 0.000000750 -0.000023341 9 6 -0.000432337 0.000108215 0.000172674 10 1 0.000078294 0.000012560 -0.000086196 11 6 0.000305868 -0.000376422 0.000068597 12 1 -0.000043042 0.000028075 0.000062253 13 1 -0.000064909 0.000036638 -0.000042477 14 1 0.000112179 0.000053576 0.000104756 15 6 -0.006198927 -0.000796606 0.004687044 16 1 0.000150325 0.000163380 -0.000070250 17 6 -0.003691126 0.001776590 0.003580348 18 1 -0.000194427 0.000094593 0.000121919 19 6 0.000275750 0.000291646 -0.000678096 20 6 -0.001675410 0.000264118 0.002051586 21 8 0.000209409 -0.000333540 -0.000464468 22 8 0.000027491 0.000124541 0.000159587 23 8 0.000605453 -0.000316161 -0.000706681 ------------------------------------------------------------------- Cartesian Forces: Max 0.006752437 RMS 0.001739213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005775159 RMS 0.000653212 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.40D-05 DEPred=-4.57D-05 R= 3.07D-01 Trust test= 3.07D-01 RLast= 6.88D-02 DXMaxT set to 1.20D+00 ITU= 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00299 0.00695 0.00999 0.01032 0.01466 Eigenvalues --- 0.01541 0.01632 0.01799 0.01921 0.02079 Eigenvalues --- 0.02316 0.02761 0.03257 0.04274 0.04356 Eigenvalues --- 0.04580 0.05135 0.05458 0.05586 0.06265 Eigenvalues --- 0.07127 0.07870 0.07971 0.08363 0.08896 Eigenvalues --- 0.09757 0.10480 0.10774 0.11266 0.12510 Eigenvalues --- 0.13335 0.14698 0.15423 0.15510 0.18945 Eigenvalues --- 0.20006 0.22605 0.24554 0.24927 0.25469 Eigenvalues --- 0.26762 0.27704 0.29754 0.30904 0.31185 Eigenvalues --- 0.32094 0.32602 0.35517 0.35585 0.35625 Eigenvalues --- 0.35648 0.36237 0.36504 0.36791 0.36818 Eigenvalues --- 0.37193 0.45242 0.46909 0.55063 1.07822 Eigenvalues --- 1.082081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.10418881D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53285 0.37551 0.02322 0.03320 0.03523 Iteration 1 RMS(Cart)= 0.00241378 RMS(Int)= 0.00001541 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001436 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86663 0.00026 -0.00026 0.00111 0.00085 2.86748 R2 2.94890 0.00012 -0.00007 -0.00028 -0.00035 2.94855 R3 2.05021 0.00005 0.00004 0.00000 0.00004 2.05025 R4 2.04458 -0.00003 0.00003 -0.00014 -0.00010 2.04448 R5 2.57220 0.00018 -0.00101 0.00298 0.00197 2.57417 R6 2.02968 -0.00090 0.00000 0.00024 0.00022 2.02990 R7 4.24056 0.00442 0.00000 0.00000 0.00000 4.24056 R8 4.61305 0.00217 0.00057 0.00097 0.00156 4.61460 R9 2.86469 0.00045 0.00034 0.00014 0.00049 2.86518 R10 2.56911 -0.00028 -0.00038 0.00030 -0.00008 2.56904 R11 2.02960 -0.00001 -0.00001 -0.00002 -0.00003 2.02957 R12 4.34727 0.00578 0.00000 0.00000 0.00000 4.34727 R13 2.05071 0.00001 -0.00001 0.00007 0.00005 2.05076 R14 2.04426 -0.00004 -0.00007 -0.00004 -0.00011 2.04416 R15 2.02621 0.00004 -0.00002 0.00011 0.00009 2.02630 R16 2.66075 0.00024 0.00013 -0.00046 -0.00033 2.66042 R17 2.02626 -0.00003 -0.00008 0.00012 0.00003 2.02630 R18 4.94160 0.00201 0.00139 -0.00194 -0.00053 4.94107 R19 2.01123 -0.00076 -0.00005 0.00031 0.00023 2.01146 R20 2.56618 0.00008 0.00034 0.00151 0.00184 2.56803 R21 2.80199 0.00002 -0.00004 0.00028 0.00024 2.80223 R22 2.01063 -0.00003 -0.00009 0.00014 0.00004 2.01067 R23 2.79585 0.00006 -0.00048 0.00096 0.00047 2.79631 R24 2.63877 -0.00036 0.00056 -0.00126 -0.00070 2.63807 R25 2.25134 -0.00015 0.00014 -0.00040 -0.00026 2.25108 R26 2.63108 0.00010 -0.00041 0.00082 0.00043 2.63150 R27 2.25166 -0.00026 0.00005 -0.00032 -0.00026 2.25140 A1 1.96766 -0.00007 -0.00006 -0.00011 -0.00015 1.96751 A2 1.86176 0.00003 -0.00018 0.00048 0.00029 1.86205 A3 1.93262 0.00008 0.00012 0.00018 0.00029 1.93291 A4 1.89805 -0.00002 0.00006 -0.00047 -0.00041 1.89764 A5 1.93726 0.00002 -0.00016 0.00034 0.00018 1.93744 A6 1.86145 -0.00003 0.00024 -0.00046 -0.00022 1.86123 A7 2.10369 -0.00013 -0.00063 0.00146 0.00083 2.10453 A8 2.03655 0.00030 0.00090 -0.00237 -0.00144 2.03511 A9 1.63153 0.00018 0.00166 -0.00233 -0.00065 1.63087 A10 1.43507 0.00038 0.00091 -0.00219 -0.00130 1.43378 A11 2.08187 0.00001 -0.00099 0.00212 0.00111 2.08299 A12 1.70130 0.00021 -0.00052 0.00013 -0.00040 1.70090 A13 2.14958 -0.00022 -0.00053 0.00007 -0.00043 2.14915 A14 1.43448 -0.00054 0.00191 -0.00211 -0.00022 1.43426 A15 2.11035 -0.00017 0.00034 -0.00052 -0.00016 2.11019 A16 2.03624 0.00011 -0.00017 0.00058 0.00041 2.03666 A17 1.61087 -0.00001 -0.00028 0.00186 0.00158 1.61245 A18 2.08565 0.00004 0.00017 -0.00096 -0.00078 2.08486 A19 1.68357 0.00021 -0.00013 -0.00005 -0.00020 1.68337 A20 1.71607 -0.00013 -0.00069 0.00091 0.00022 1.71629 A21 1.96757 0.00016 -0.00014 0.00015 0.00003 1.96760 A22 1.89810 -0.00014 -0.00023 -0.00047 -0.00070 1.89739 A23 1.93843 -0.00004 0.00034 -0.00040 -0.00007 1.93837 A24 1.86257 0.00003 0.00019 0.00002 0.00020 1.86277 A25 1.93158 -0.00002 0.00008 0.00053 0.00060 1.93218 A26 1.86051 0.00000 -0.00026 0.00017 -0.00009 1.86042 A27 2.09562 -0.00004 0.00004 0.00049 0.00053 2.09615 A28 2.07838 0.00013 0.00029 -0.00041 -0.00011 2.07827 A29 2.07970 -0.00008 -0.00022 0.00090 0.00068 2.08038 A30 2.08026 0.00007 -0.00021 -0.00001 -0.00022 2.08005 A31 2.09625 -0.00005 0.00021 -0.00060 -0.00039 2.09586 A32 2.07997 -0.00002 -0.00027 0.00040 0.00013 2.08009 A33 1.88901 -0.00004 0.00044 -0.00164 -0.00119 1.88781 A34 1.63424 0.00048 0.00065 0.00141 0.00205 1.63629 A35 1.28471 -0.00055 0.00150 -0.00070 0.00076 1.28546 A36 2.30780 -0.00036 0.00021 -0.00132 -0.00110 2.30670 A37 1.47138 0.00049 -0.00021 0.00164 0.00141 1.47279 A38 2.22325 0.00037 -0.00098 0.00187 0.00092 2.22417 A39 2.10768 -0.00003 0.00060 -0.00167 -0.00097 2.10672 A40 1.89004 -0.00016 -0.00025 -0.00037 -0.00059 1.88944 A41 1.86712 -0.00058 -0.00061 0.00130 0.00070 1.86782 A42 1.51999 0.00017 0.00037 0.00209 0.00245 1.52245 A43 1.62956 0.00028 -0.00212 0.00195 -0.00017 1.62939 A44 2.22878 0.00007 0.00045 -0.00099 -0.00052 2.22826 A45 1.89344 -0.00002 0.00014 -0.00072 -0.00057 1.89286 A46 2.11090 0.00000 0.00009 -0.00009 0.00001 2.11090 A47 1.84992 0.00016 -0.00035 0.00119 0.00087 1.85079 A48 2.29543 -0.00013 0.00059 -0.00161 -0.00097 2.29446 A49 2.13783 -0.00003 -0.00037 0.00042 0.00010 2.13792 A50 1.85101 0.00013 -0.00031 0.00076 0.00047 1.85148 A51 2.28981 0.00003 0.00000 0.00009 0.00010 2.28990 A52 2.14234 -0.00015 0.00024 -0.00082 -0.00058 2.14176 A53 1.93001 -0.00011 -0.00010 -0.00042 -0.00050 1.92951 D1 -0.54104 0.00009 -0.00442 0.00780 0.00338 -0.53766 D2 2.97142 -0.00045 -0.00218 0.00384 0.00167 2.97309 D3 1.21810 0.00042 -0.00413 0.00678 0.00266 1.22075 D4 1.62464 0.00004 -0.00462 0.00686 0.00226 1.62690 D5 1.54108 0.00004 -0.00449 0.00747 0.00298 1.54406 D6 -1.22964 -0.00050 -0.00225 0.00352 0.00126 -1.22838 D7 -2.98297 0.00037 -0.00420 0.00645 0.00225 -2.98072 D8 -2.57642 -0.00001 -0.00469 0.00653 0.00186 -2.57457 D9 -2.72326 0.00007 -0.00425 0.00729 0.00303 -2.72023 D10 0.78920 -0.00048 -0.00201 0.00333 0.00131 0.79051 D11 -0.96413 0.00040 -0.00396 0.00627 0.00230 -0.96182 D12 -0.55758 0.00001 -0.00445 0.00635 0.00191 -0.55567 D13 0.01171 -0.00005 0.00571 -0.00849 -0.00277 0.00894 D14 2.07363 0.00000 0.00572 -0.00868 -0.00296 2.07067 D15 -2.16745 -0.00011 0.00545 -0.00899 -0.00353 -2.17098 D16 -2.04923 -0.00003 0.00593 -0.00871 -0.00277 -2.05200 D17 0.01269 0.00002 0.00594 -0.00890 -0.00296 0.00973 D18 2.05480 -0.00009 0.00567 -0.00921 -0.00354 2.05126 D19 2.19141 0.00001 0.00570 -0.00806 -0.00235 2.18905 D20 -2.02986 0.00006 0.00570 -0.00826 -0.00255 -2.03241 D21 0.01225 -0.00005 0.00544 -0.00856 -0.00312 0.00913 D22 -2.82843 0.00003 0.00103 0.00008 0.00112 -2.82731 D23 0.57377 -0.00001 0.00051 -0.00430 -0.00379 0.56998 D24 -0.06720 0.00065 -0.00085 0.00320 0.00235 -0.06485 D25 -2.94819 0.00061 -0.00138 -0.00118 -0.00256 -2.95075 D26 1.73493 -0.00028 -0.00047 0.00243 0.00196 1.73688 D27 -1.14607 -0.00032 -0.00100 -0.00195 -0.00295 -1.14902 D28 1.68489 -0.00023 0.00065 0.00196 0.00260 1.68750 D29 -1.19610 -0.00027 0.00013 -0.00242 -0.00231 -1.19841 D30 -1.12777 0.00000 -0.00089 -0.00201 -0.00291 -1.13068 D31 -3.05830 0.00000 -0.00095 -0.00183 -0.00282 -3.06112 D32 0.99142 -0.00006 -0.00131 -0.00094 -0.00225 0.98917 D33 -0.93911 -0.00007 -0.00137 -0.00077 -0.00215 -0.94126 D34 0.51732 0.00005 -0.00397 0.00716 0.00320 0.52052 D35 -1.56533 0.00011 -0.00373 0.00764 0.00391 -1.56141 D36 2.70022 0.00010 -0.00356 0.00715 0.00360 2.70381 D37 -2.96347 -0.00003 -0.00272 0.00409 0.00136 -2.96211 D38 1.23707 0.00004 -0.00249 0.00456 0.00207 1.23914 D39 -0.78057 0.00002 -0.00232 0.00408 0.00176 -0.77881 D40 -1.20939 -0.00016 -0.00367 0.00616 0.00248 -1.20690 D41 2.99115 -0.00010 -0.00343 0.00663 0.00320 2.99435 D42 0.97351 -0.00012 -0.00326 0.00615 0.00288 0.97639 D43 -0.55062 -0.00001 -0.00003 -0.00347 -0.00351 -0.55413 D44 2.83915 0.00000 0.00121 -0.00254 -0.00134 2.83781 D45 2.93961 0.00006 -0.00124 -0.00060 -0.00185 2.93776 D46 0.04620 0.00006 -0.00001 0.00033 0.00032 0.04652 D47 1.13524 0.00008 -0.00039 -0.00140 -0.00179 1.13345 D48 -1.75817 0.00008 0.00084 -0.00047 0.00037 -1.75780 D49 1.14251 -0.00003 -0.00124 -0.00173 -0.00297 1.13954 D50 -1.10302 -0.00006 -0.00178 -0.00164 -0.00341 -1.10643 D51 3.07094 -0.00006 -0.00193 -0.00158 -0.00352 3.06743 D52 -0.97747 0.00012 -0.00154 -0.00149 -0.00304 -0.98051 D53 3.06018 0.00009 -0.00208 -0.00140 -0.00348 3.05670 D54 0.95096 0.00009 -0.00223 -0.00135 -0.00358 0.94738 D55 -3.09207 0.00006 -0.00154 -0.00069 -0.00223 -3.09430 D56 0.94558 0.00003 -0.00208 -0.00060 -0.00267 0.94291 D57 -1.16364 0.00003 -0.00223 -0.00054 -0.00277 -1.16642 D58 -0.01182 0.00003 0.00179 0.00201 0.00379 -0.00803 D59 2.88393 0.00003 0.00063 0.00094 0.00157 2.88550 D60 -2.89521 -0.00001 0.00123 -0.00228 -0.00105 -2.89626 D61 0.00053 -0.00002 0.00007 -0.00334 -0.00327 -0.00274 D62 -0.00723 -0.00010 0.00167 0.00126 0.00293 -0.00430 D63 1.73324 -0.00032 0.00186 0.00470 0.00657 1.73981 D64 -1.74563 -0.00017 0.00422 -0.00116 0.00306 -1.74257 D65 0.01342 0.00000 0.00293 0.00070 0.00361 0.01703 D66 1.75389 -0.00023 0.00312 0.00414 0.00725 1.76115 D67 -1.72498 -0.00008 0.00548 -0.00172 0.00375 -1.72124 D68 -1.77291 0.00086 0.00132 0.00111 0.00241 -1.77049 D69 -0.03243 0.00063 0.00151 0.00456 0.00605 -0.02638 D70 2.77188 0.00078 0.00387 -0.00131 0.00255 2.77442 D71 1.74373 0.00037 0.00247 0.00205 0.00453 1.74826 D72 -2.79898 0.00014 0.00267 0.00550 0.00817 -2.79081 D73 0.00533 0.00029 0.00503 -0.00037 0.00466 0.00999 D74 1.84490 -0.00014 -0.00624 0.00071 -0.00554 1.83936 D75 -1.30448 0.00057 0.00562 0.00591 0.01154 -1.29294 D76 2.23162 -0.00049 -0.00681 0.00112 -0.00568 2.22593 D77 -0.91776 0.00021 0.00505 0.00632 0.01139 -0.90637 D78 -2.88076 -0.00080 -0.00542 0.00199 -0.00345 -2.88421 D79 0.25305 -0.00010 0.00644 0.00719 0.01362 0.26667 D80 -0.08473 -0.00025 -0.00692 0.00200 -0.00492 -0.08965 D81 3.04908 0.00045 0.00495 0.00721 0.01215 3.06123 D82 -1.82936 0.00030 0.00006 -0.00332 -0.00328 -1.83263 D83 1.30841 0.00037 0.00136 -0.00418 -0.00283 1.30558 D84 0.07573 -0.00022 -0.00137 -0.00133 -0.00270 0.07303 D85 -3.06970 -0.00015 -0.00007 -0.00219 -0.00225 -3.07195 D86 2.90707 -0.00006 0.00090 -0.00692 -0.00604 2.90104 D87 -0.23835 0.00000 0.00220 -0.00778 -0.00559 -0.24394 D88 -0.13240 0.00007 -0.00318 0.00270 -0.00048 -0.13288 D89 3.01259 0.00001 -0.00434 0.00347 -0.00088 3.01171 D90 0.13553 0.00011 0.00612 -0.00292 0.00320 0.13873 D91 -2.99910 -0.00052 -0.00449 -0.00758 -0.01207 -3.01116 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.011918 0.001800 NO RMS Displacement 0.002414 0.001200 NO Predicted change in Energy=-2.090074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354306 0.375180 0.661178 2 6 0 1.420577 1.216457 -0.189071 3 6 0 0.847812 -1.452511 -0.314513 4 6 0 2.022306 -1.147943 0.594675 5 1 0 3.355083 0.530849 0.272179 6 1 0 2.361595 0.726222 1.684509 7 1 0 2.878908 -1.673436 0.185059 8 1 0 1.855425 -1.552957 1.583734 9 6 0 0.873655 0.708003 -1.328335 10 1 0 0.460608 1.366514 -2.066928 11 6 0 0.574702 -0.666364 -1.389481 12 1 0 -0.062569 -1.028452 -2.172131 13 1 0 0.455622 -2.451668 -0.277690 14 1 0 1.487447 2.281588 -0.067085 15 6 0 -0.339299 0.868724 1.159076 16 1 0 0.197877 1.387130 1.917814 17 6 0 -0.646543 -0.454506 1.121831 18 1 0 -0.385136 -1.202951 1.831472 19 6 0 -1.790330 -0.644069 0.202338 20 6 0 -1.284403 1.590206 0.272979 21 8 0 -2.052653 0.610524 -0.350849 22 8 0 -2.421963 -1.613347 -0.081472 23 8 0 -1.429099 2.753680 0.061309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517406 0.000000 3 C 2.561630 2.732615 0.000000 4 C 1.560304 2.562562 1.516186 0.000000 5 H 1.084947 2.103598 3.250282 2.167635 0.000000 6 H 1.081892 2.153171 3.321822 2.194391 1.737776 7 H 2.167654 3.258556 2.103267 1.085216 2.256813 8 H 2.194926 3.316864 2.151444 1.081722 2.882950 9 C 2.502251 1.362194 2.386697 2.908934 2.958127 10 H 3.465747 2.114334 3.341825 3.980644 3.814151 11 C 2.908093 2.387782 1.359476 2.502868 3.453253 12 H 3.979838 3.342434 2.111722 3.466439 4.481788 13 H 3.532356 3.793960 1.074003 2.217029 4.195788 14 H 2.217252 1.074177 3.796557 3.533509 2.582296 15 C 2.783342 2.244010 2.994801 3.156371 3.814342 16 H 2.693207 2.441944 3.670049 3.392026 3.661868 17 C 3.147328 2.963708 2.300477 2.807402 4.207831 18 H 3.371146 3.632730 2.487507 2.707115 4.407573 19 C 4.292715 3.731579 2.807224 3.865748 5.278313 20 C 3.855800 2.769494 3.761598 4.305262 4.758894 21 O 4.527789 3.529399 3.559513 4.537787 5.444091 22 O 5.226711 4.773310 3.282012 4.519436 6.172270 23 O 4.509020 3.247522 4.797667 5.236348 5.279568 6 7 8 9 10 6 H 0.000000 7 H 2.876512 0.000000 8 H 2.336882 1.737332 0.000000 9 C 3.360286 3.461597 3.815227 0.000000 10 H 4.254058 4.490092 4.878131 1.072272 0.000000 11 C 3.818599 2.966940 3.356532 1.407834 2.145821 12 H 4.881508 3.824218 4.249745 2.145643 2.453700 13 H 4.193082 2.586909 2.496403 3.355908 4.216623 14 H 2.500277 4.200233 4.190984 2.107999 2.427165 15 C 2.755215 4.215228 3.295708 2.772057 3.360766 16 H 2.274402 4.422379 3.391635 3.384578 3.993448 17 C 3.280185 3.846055 2.771244 3.108977 3.835373 18 H 3.359737 3.685922 2.281227 3.901369 4.744993 19 C 4.616601 4.781388 4.003231 3.356765 3.776074 20 C 4.004021 5.290770 4.632070 2.828375 2.927502 21 O 4.862268 5.461132 4.867888 3.086788 3.135750 22 O 5.610231 5.307908 4.590491 4.219530 4.596828 23 O 4.595076 6.178478 5.626100 3.379139 3.166167 11 12 13 14 15 11 C 0.000000 12 H 1.072270 0.000000 13 H 2.106554 2.425484 0.000000 14 H 3.357418 4.217834 4.848992 0.000000 15 C 3.112401 3.843540 3.704214 2.614699 0.000000 16 H 3.911143 4.757155 4.429790 2.530389 1.064418 17 C 2.800538 3.394205 2.676207 3.667921 1.358943 18 H 3.403492 4.020366 2.591281 4.387835 2.178544 19 C 2.850923 2.961589 2.922694 4.401803 2.304210 20 C 3.363355 3.785342 4.434824 2.876944 1.482878 21 O 3.100354 3.156540 3.959017 3.924956 2.298287 22 O 3.404067 3.206197 3.003628 5.518533 3.469457 23 O 4.220985 4.600019 5.546417 2.957295 2.438404 16 17 18 19 20 16 H 0.000000 17 C 2.176754 0.000000 18 H 2.656291 1.063999 0.000000 19 C 3.319879 1.479746 2.222835 0.000000 20 C 2.223483 2.303966 3.322545 2.291928 0.000000 21 O 3.288592 2.297873 3.291174 1.396006 1.392532 22 O 4.456857 2.437820 2.824260 1.191222 3.417957 23 O 2.821546 3.468365 4.458505 3.419807 1.191391 21 22 23 21 O 0.000000 22 O 2.270365 0.000000 23 O 2.269761 4.480747 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364258 0.793300 -0.529151 2 6 0 -1.244448 1.369629 0.317249 3 6 0 -1.291167 -1.362452 0.344439 4 6 0 -2.386036 -0.766818 -0.518869 5 1 0 -3.294223 1.157442 -0.105271 6 1 0 -2.314875 1.173835 -1.540707 7 1 0 -3.330135 -1.099078 -0.099376 8 1 0 -2.338314 -1.162873 -1.524347 9 6 0 -0.801653 0.709390 1.423408 10 1 0 -0.232862 1.229875 2.168618 11 6 0 -0.821884 -0.698259 1.433842 12 1 0 -0.265983 -1.223544 2.185383 13 1 0 -1.137510 -2.422470 0.265489 14 1 0 -1.070021 2.425920 0.229605 15 6 0 0.358898 0.681420 -1.093860 16 1 0 -0.063450 1.335300 -1.819841 17 6 0 0.357826 -0.677468 -1.106013 18 1 0 -0.083138 -1.320900 -1.829643 19 6 0 1.449200 -1.154582 -0.227997 20 6 0 1.463349 1.137269 -0.215614 21 8 0 2.002629 -0.013031 0.354591 22 8 0 1.850081 -2.251435 0.006987 23 8 0 1.873733 2.229206 0.026608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2337111 0.8945983 0.6723342 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3254008936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610877778 A.U. after 11 cycles Convg = 0.8208D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017229 -0.000002574 -0.000054361 2 6 0.006095004 0.000812198 -0.005698511 3 6 0.003453034 -0.002404547 -0.003379595 4 6 0.000002491 0.000047197 0.000039258 5 1 0.000039945 -0.000002317 0.000002038 6 1 -0.000011544 0.000021279 -0.000018509 7 1 -0.000013807 -0.000005414 -0.000005006 8 1 0.000009702 -0.000024403 -0.000000136 9 6 0.000636822 0.000380361 0.000651116 10 1 0.000007024 0.000005043 0.000079583 11 6 -0.000080781 0.000147382 0.000072015 12 1 -0.000025781 0.000054605 0.000041616 13 1 -0.000005825 0.000001310 0.000019861 14 1 -0.000014892 -0.000024649 -0.000090249 15 6 -0.006791400 -0.001365356 0.004888047 16 1 0.000053081 -0.000006250 -0.000027982 17 6 -0.003523508 0.002514059 0.003574037 18 1 0.000027991 -0.000047757 -0.000052795 19 6 0.000265113 0.000259631 -0.000201763 20 6 0.000178483 0.000033070 -0.000130557 21 8 0.000033751 -0.000207418 0.000176704 22 8 -0.000195404 -0.000181972 0.000011897 23 8 -0.000122270 -0.000003478 0.000103295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006791400 RMS 0.001720499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005500937 RMS 0.000623156 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.61D-05 DEPred=-2.09D-05 R= 7.71D-01 SS= 1.41D+00 RLast= 4.16D-02 DXNew= 2.0182D+00 1.2468D-01 Trust test= 7.71D-01 RLast= 4.16D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.00702 0.01015 0.01145 0.01462 Eigenvalues --- 0.01538 0.01630 0.01826 0.01977 0.02203 Eigenvalues --- 0.02333 0.02756 0.03255 0.04253 0.04449 Eigenvalues --- 0.04681 0.05113 0.05457 0.05590 0.06283 Eigenvalues --- 0.07127 0.07872 0.07967 0.08363 0.08648 Eigenvalues --- 0.09726 0.10453 0.10987 0.11225 0.12487 Eigenvalues --- 0.13351 0.14778 0.15461 0.15497 0.18984 Eigenvalues --- 0.20179 0.22570 0.24577 0.24817 0.25444 Eigenvalues --- 0.26797 0.27549 0.29969 0.30952 0.31974 Eigenvalues --- 0.32481 0.35513 0.35549 0.35614 0.35623 Eigenvalues --- 0.36165 0.36447 0.36566 0.36799 0.36917 Eigenvalues --- 0.38425 0.45367 0.46488 0.55255 1.07980 Eigenvalues --- 1.086531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.42491803D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71669 0.18908 0.11917 0.00091 -0.02585 Iteration 1 RMS(Cart)= 0.00099466 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86748 -0.00001 -0.00037 0.00047 0.00011 2.86759 R2 2.94855 0.00013 0.00010 -0.00017 -0.00006 2.94848 R3 2.05025 0.00004 -0.00001 0.00010 0.00009 2.05034 R4 2.04448 -0.00001 0.00004 -0.00007 -0.00003 2.04445 R5 2.57417 -0.00083 -0.00106 -0.00136 -0.00243 2.57175 R6 2.02990 -0.00098 -0.00011 0.00009 -0.00001 2.02989 R7 4.24056 0.00427 0.00000 0.00000 0.00000 4.24057 R8 4.61460 0.00209 -0.00194 0.00066 -0.00127 4.61333 R9 2.86518 0.00009 -0.00026 0.00046 0.00020 2.86537 R10 2.56904 0.00004 -0.00006 -0.00007 -0.00013 2.56891 R11 2.02957 0.00000 0.00002 -0.00001 0.00000 2.02958 R12 4.34727 0.00550 0.00000 0.00000 0.00000 4.34727 R13 2.05076 -0.00001 -0.00002 0.00002 0.00000 2.05076 R14 2.04416 0.00001 0.00007 -0.00007 0.00000 2.04416 R15 2.02630 -0.00005 -0.00004 -0.00005 -0.00009 2.02621 R16 2.66042 0.00019 0.00013 0.00000 0.00013 2.66055 R17 2.02630 -0.00003 -0.00002 -0.00005 -0.00008 2.02622 R18 4.94107 0.00194 -0.00056 0.00091 0.00035 4.94141 R19 2.01146 -0.00080 -0.00008 0.00009 0.00001 2.01147 R20 2.56803 -0.00041 -0.00075 0.00040 -0.00036 2.56767 R21 2.80223 -0.00002 -0.00019 0.00007 -0.00012 2.80211 R22 2.01067 0.00001 0.00000 -0.00003 -0.00003 2.01063 R23 2.79631 -0.00001 -0.00008 0.00001 -0.00007 2.79625 R24 2.63807 -0.00030 0.00019 -0.00054 -0.00036 2.63771 R25 2.25108 0.00025 0.00012 0.00001 0.00014 2.25122 R26 2.63150 -0.00007 -0.00016 0.00022 0.00006 2.63156 R27 2.25140 -0.00001 0.00013 -0.00017 -0.00004 2.25136 A1 1.96751 0.00000 -0.00001 -0.00011 -0.00012 1.96740 A2 1.86205 -0.00004 0.00000 0.00015 0.00015 1.86221 A3 1.93291 0.00003 -0.00019 0.00023 0.00004 1.93296 A4 1.89764 0.00004 0.00024 -0.00041 -0.00017 1.89747 A5 1.93744 -0.00003 -0.00008 0.00027 0.00018 1.93763 A6 1.86123 0.00000 0.00005 -0.00016 -0.00011 1.86112 A7 2.10453 -0.00006 -0.00029 0.00068 0.00039 2.10492 A8 2.03511 0.00039 0.00051 -0.00040 0.00010 2.03521 A9 1.63087 0.00014 0.00014 -0.00027 -0.00013 1.63075 A10 1.43378 0.00030 -0.00001 0.00009 0.00008 1.43386 A11 2.08299 -0.00016 -0.00033 -0.00032 -0.00065 2.08234 A12 1.70090 0.00024 0.00047 -0.00010 0.00036 1.70126 A13 2.14915 -0.00018 0.00065 -0.00021 0.00043 2.14958 A14 1.43426 -0.00041 -0.00013 0.00006 -0.00007 1.43419 A15 2.11019 -0.00027 -0.00002 -0.00013 -0.00015 2.11004 A16 2.03666 0.00005 -0.00010 0.00024 0.00014 2.03679 A17 1.61245 0.00007 -0.00026 0.00018 -0.00009 1.61236 A18 2.08486 0.00021 0.00023 -0.00003 0.00020 2.08506 A19 1.68337 0.00010 -0.00002 -0.00025 -0.00027 1.68310 A20 1.71629 -0.00014 -0.00003 -0.00017 -0.00020 1.71609 A21 1.96760 0.00006 -0.00004 -0.00014 -0.00018 1.96742 A22 1.89739 -0.00006 0.00028 -0.00040 -0.00013 1.89727 A23 1.93837 0.00005 0.00008 0.00013 0.00021 1.93858 A24 1.86277 0.00003 -0.00027 0.00029 0.00002 1.86279 A25 1.93218 -0.00008 -0.00009 0.00032 0.00023 1.93241 A26 1.86042 0.00000 0.00004 -0.00021 -0.00016 1.86025 A27 2.09615 -0.00016 -0.00024 -0.00012 -0.00036 2.09579 A28 2.07827 0.00023 -0.00001 -0.00003 -0.00003 2.07824 A29 2.08038 -0.00009 -0.00015 0.00007 -0.00008 2.08030 A30 2.08005 0.00000 0.00008 0.00011 0.00019 2.08024 A31 2.09586 0.00002 0.00010 -0.00002 0.00008 2.09594 A32 2.08009 -0.00001 -0.00003 -0.00026 -0.00030 2.07979 A33 1.88781 0.00007 0.00044 -0.00034 0.00010 1.88791 A34 1.63629 0.00027 -0.00041 0.00080 0.00038 1.63668 A35 1.28546 -0.00043 -0.00076 -0.00005 -0.00081 1.28466 A36 2.30670 -0.00028 0.00048 -0.00041 0.00007 2.30677 A37 1.47279 0.00023 -0.00062 0.00120 0.00059 1.47338 A38 2.22417 0.00020 -0.00002 -0.00001 -0.00003 2.22414 A39 2.10672 -0.00002 0.00015 -0.00008 0.00007 2.10679 A40 1.88944 0.00001 0.00027 -0.00019 0.00007 1.88952 A41 1.86782 -0.00061 -0.00031 0.00012 -0.00019 1.86762 A42 1.52245 0.00011 -0.00109 0.00074 -0.00035 1.52209 A43 1.62939 0.00038 -0.00006 -0.00092 -0.00099 1.62840 A44 2.22826 0.00013 0.00022 0.00029 0.00052 2.22878 A45 1.89286 0.00003 0.00016 -0.00016 0.00000 1.89287 A46 2.11090 -0.00012 0.00015 -0.00017 -0.00002 2.11088 A47 1.85079 0.00001 -0.00040 0.00043 0.00002 1.85082 A48 2.29446 0.00000 0.00040 -0.00043 -0.00004 2.29443 A49 2.13792 -0.00001 0.00002 0.00001 0.00002 2.13794 A50 1.85148 -0.00004 -0.00033 0.00020 -0.00012 1.85137 A51 2.28990 0.00005 0.00003 0.00017 0.00020 2.29011 A52 2.14176 -0.00001 0.00028 -0.00037 -0.00007 2.14169 A53 1.92951 0.00001 0.00019 -0.00016 0.00003 1.92954 D1 -0.53766 -0.00001 -0.00151 0.00177 0.00026 -0.53740 D2 2.97309 -0.00047 -0.00111 0.00196 0.00086 2.97395 D3 1.22075 0.00035 -0.00093 0.00160 0.00068 1.22143 D4 1.62690 -0.00006 -0.00082 0.00173 0.00091 1.62782 D5 1.54406 0.00002 -0.00122 0.00131 0.00009 1.54415 D6 -1.22838 -0.00044 -0.00081 0.00150 0.00069 -1.22769 D7 -2.98072 0.00037 -0.00063 0.00114 0.00051 -2.98021 D8 -2.57457 -0.00003 -0.00053 0.00127 0.00074 -2.57382 D9 -2.72023 0.00001 -0.00125 0.00132 0.00007 -2.72016 D10 0.79051 -0.00045 -0.00084 0.00151 0.00067 0.79118 D11 -0.96182 0.00036 -0.00066 0.00115 0.00049 -0.96134 D12 -0.55567 -0.00004 -0.00056 0.00128 0.00072 -0.55495 D13 0.00894 -0.00008 0.00106 -0.00217 -0.00110 0.00784 D14 2.07067 -0.00005 0.00088 -0.00216 -0.00128 2.06939 D15 -2.17098 -0.00006 0.00115 -0.00258 -0.00143 -2.17241 D16 -2.05200 -0.00006 0.00091 -0.00202 -0.00112 -2.05312 D17 0.00973 -0.00002 0.00073 -0.00202 -0.00129 0.00844 D18 2.05126 -0.00003 0.00099 -0.00244 -0.00144 2.04982 D19 2.18905 -0.00006 0.00074 -0.00173 -0.00099 2.18806 D20 -2.03241 -0.00003 0.00056 -0.00172 -0.00116 -2.03357 D21 0.00913 -0.00004 0.00083 -0.00215 -0.00132 0.00781 D22 -2.82731 0.00001 -0.00013 -0.00061 -0.00074 -2.82805 D23 0.56998 0.00010 0.00163 -0.00029 0.00134 0.57131 D24 -0.06485 0.00060 -0.00037 -0.00082 -0.00119 -0.06604 D25 -2.95075 0.00069 0.00138 -0.00050 0.00088 -2.94987 D26 1.73688 -0.00029 -0.00052 -0.00038 -0.00090 1.73599 D27 -1.14902 -0.00019 0.00123 -0.00006 0.00118 -1.14784 D28 1.68750 -0.00023 -0.00035 -0.00112 -0.00148 1.68602 D29 -1.19841 -0.00013 0.00140 -0.00080 0.00060 -1.19781 D30 -1.13068 0.00005 0.00014 0.00078 0.00091 -1.12977 D31 -3.06112 -0.00009 -0.00008 0.00075 0.00067 -3.06044 D32 0.98917 0.00005 -0.00007 0.00141 0.00134 0.99051 D33 -0.94126 -0.00009 -0.00028 0.00138 0.00110 -0.94017 D34 0.52052 -0.00002 -0.00104 0.00106 0.00002 0.52054 D35 -1.56141 0.00001 -0.00118 0.00145 0.00027 -1.56114 D36 2.70381 0.00003 -0.00103 0.00137 0.00034 2.70415 D37 -2.96211 -0.00002 -0.00067 0.00133 0.00066 -2.96145 D38 1.23914 0.00000 -0.00081 0.00172 0.00091 1.24005 D39 -0.77881 0.00002 -0.00066 0.00163 0.00098 -0.77784 D40 -1.20690 -0.00014 -0.00085 0.00126 0.00041 -1.20649 D41 2.99435 -0.00012 -0.00099 0.00165 0.00067 2.99502 D42 0.97639 -0.00010 -0.00084 0.00157 0.00073 0.97712 D43 -0.55413 0.00005 0.00108 0.00038 0.00146 -0.55268 D44 2.83781 0.00001 0.00044 0.00118 0.00162 2.83943 D45 2.93776 0.00009 0.00076 0.00005 0.00081 2.93857 D46 0.04652 0.00005 0.00012 0.00085 0.00098 0.04749 D47 1.13345 0.00014 0.00075 0.00041 0.00116 1.13460 D48 -1.75780 0.00010 0.00011 0.00121 0.00132 -1.75648 D49 1.13954 0.00001 0.00020 0.00112 0.00131 1.14086 D50 -1.10643 -0.00005 0.00040 0.00052 0.00092 -1.10551 D51 3.06743 0.00007 0.00029 0.00065 0.00094 3.06836 D52 -0.98051 0.00026 0.00027 0.00125 0.00151 -0.97900 D53 3.05670 0.00020 0.00047 0.00065 0.00112 3.05783 D54 0.94738 0.00032 0.00036 0.00078 0.00114 0.94851 D55 -3.09430 0.00006 0.00004 0.00138 0.00141 -3.09289 D56 0.94291 -0.00001 0.00024 0.00078 0.00102 0.94394 D57 -1.16642 0.00012 0.00013 0.00091 0.00104 -1.16538 D58 -0.00803 -0.00007 -0.00136 -0.00074 -0.00210 -0.01013 D59 2.88550 -0.00003 -0.00071 -0.00149 -0.00221 2.88329 D60 -2.89626 0.00004 0.00039 -0.00039 0.00000 -2.89627 D61 -0.00274 0.00008 0.00104 -0.00115 -0.00011 -0.00285 D62 -0.00430 -0.00008 -0.00008 -0.00125 -0.00132 -0.00563 D63 1.73981 -0.00038 -0.00170 -0.00003 -0.00173 1.73808 D64 -1.74257 -0.00027 0.00006 -0.00021 -0.00015 -1.74272 D65 0.01703 0.00005 0.00014 -0.00190 -0.00177 0.01526 D66 1.76115 -0.00025 -0.00149 -0.00069 -0.00217 1.75897 D67 -1.72124 -0.00015 0.00027 -0.00086 -0.00059 -1.72183 D68 -1.77049 0.00082 0.00095 -0.00141 -0.00046 -1.77095 D69 -0.02638 0.00052 -0.00067 -0.00019 -0.00086 -0.02724 D70 2.77442 0.00063 0.00109 -0.00037 0.00072 2.77514 D71 1.74826 0.00026 -0.00026 -0.00057 -0.00082 1.74743 D72 -2.79081 -0.00004 -0.00188 0.00065 -0.00123 -2.79204 D73 0.00999 0.00007 -0.00012 0.00048 0.00035 0.01034 D74 1.83936 0.00022 0.00009 -0.00004 0.00005 1.83942 D75 -1.29294 0.00023 -0.00163 -0.00036 -0.00200 -1.29494 D76 2.22593 -0.00016 0.00006 0.00003 0.00008 2.22602 D77 -0.90637 -0.00016 -0.00167 -0.00030 -0.00197 -0.90834 D78 -2.88421 -0.00052 -0.00135 0.00083 -0.00052 -2.88472 D79 0.26667 -0.00052 -0.00307 0.00050 -0.00257 0.26410 D80 -0.08965 0.00005 -0.00028 0.00007 -0.00021 -0.08986 D81 3.06123 0.00005 -0.00200 -0.00026 -0.00226 3.05897 D82 -1.83263 0.00036 0.00080 -0.00058 0.00022 -1.83241 D83 1.30558 0.00039 0.00185 -0.00049 0.00136 1.30694 D84 0.07303 -0.00015 0.00047 -0.00082 -0.00036 0.07267 D85 -3.07195 -0.00012 0.00152 -0.00074 0.00079 -3.07116 D86 2.90104 0.00000 0.00210 -0.00088 0.00123 2.90226 D87 -0.24394 0.00003 0.00316 -0.00079 0.00237 -0.24157 D88 -0.13288 0.00018 -0.00067 0.00089 0.00022 -0.13266 D89 3.01171 0.00016 -0.00160 0.00082 -0.00079 3.01092 D90 0.13873 -0.00015 0.00060 -0.00062 -0.00002 0.13871 D91 -3.01116 -0.00015 0.00214 -0.00032 0.00181 -3.00935 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.004213 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-2.735925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354142 0.374731 0.661594 2 6 0 1.421005 1.216102 -0.189314 3 6 0 0.847340 -1.452273 -0.314651 4 6 0 2.022171 -1.148337 0.594486 5 1 0 3.355303 0.530293 0.273412 6 1 0 2.360759 0.725702 1.684939 7 1 0 2.878683 -1.673478 0.184233 8 1 0 1.855842 -1.554080 1.583337 9 6 0 0.875059 0.708614 -1.327941 10 1 0 0.462090 1.367698 -2.066001 11 6 0 0.574249 -0.665419 -1.389021 12 1 0 -0.064378 -1.026222 -2.171104 13 1 0 0.454542 -2.451197 -0.277945 14 1 0 1.488195 2.281257 -0.067784 15 6 0 -0.339397 0.869117 1.158341 16 1 0 0.197949 1.388258 1.916464 17 6 0 -0.646274 -0.454039 1.122303 18 1 0 -0.384051 -1.202335 1.831773 19 6 0 -1.789703 -0.644775 0.202665 20 6 0 -1.284618 1.589632 0.271691 21 8 0 -2.052449 0.609123 -0.351422 22 8 0 -2.421473 -1.614430 -0.079853 23 8 0 -1.431054 2.752933 0.060395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517463 0.000000 3 C 2.561532 2.732221 0.000000 4 C 1.560270 2.562482 1.516290 0.000000 5 H 1.084992 2.103797 3.250579 2.167516 0.000000 6 H 1.081878 2.153243 3.321501 2.194482 1.737731 7 H 2.167527 3.257919 2.103371 1.085216 2.256485 8 H 2.195045 3.317421 2.151697 1.081721 2.882516 9 C 2.501482 1.360909 2.386831 2.908584 2.957658 10 H 3.464913 2.112926 3.341838 3.980261 3.813763 11 C 2.907739 2.386716 1.359407 2.502795 3.453646 12 H 3.979458 3.340939 2.111674 3.466567 4.482479 13 H 3.532291 3.793546 1.074005 2.217215 4.196152 14 H 2.217363 1.074169 3.796168 3.533532 2.582321 15 C 2.783222 2.244011 2.994479 3.156747 3.814277 16 H 2.692787 2.441270 3.669905 3.392598 3.661230 17 C 3.146682 2.963672 2.300477 2.807354 4.207391 18 H 3.369592 3.632059 2.487152 2.706232 4.406047 19 C 4.292023 3.731642 2.806006 3.864904 5.277961 20 C 3.855980 2.769918 3.760616 4.305290 4.759314 21 O 4.527602 3.529813 3.558017 4.537172 5.444301 22 O 5.226184 4.773733 3.281245 4.518622 6.172177 23 O 4.510543 3.249375 4.797447 5.237358 5.281545 6 7 8 9 10 6 H 0.000000 7 H 2.876878 0.000000 8 H 2.337235 1.737226 0.000000 9 C 3.359322 3.460569 3.815398 0.000000 10 H 4.252841 4.489123 4.878217 1.072226 0.000000 11 C 3.817861 2.966769 3.356651 1.407901 2.145798 12 H 4.880532 3.824677 4.249907 2.145489 2.453379 13 H 4.192763 2.587453 2.496564 3.356149 4.216771 14 H 2.500632 4.199631 4.191799 2.106451 2.424945 15 C 2.754762 4.215413 3.297207 2.771690 3.359665 16 H 2.273836 4.422803 3.393661 3.383276 3.991268 17 C 3.278810 3.846079 2.771863 3.109648 3.835685 18 H 3.357509 3.685348 2.280912 3.901394 4.744856 19 C 4.615374 4.780418 4.002885 3.357883 3.777229 20 C 4.004050 5.290426 4.633123 2.828290 2.926611 21 O 4.861765 5.460151 4.868005 3.087684 3.136578 22 O 5.608961 5.307060 4.589691 4.221538 4.599218 23 O 4.596374 6.179181 5.627912 3.380070 3.166138 11 12 13 14 15 11 C 0.000000 12 H 1.072230 0.000000 13 H 2.106614 2.425671 0.000000 14 H 3.356168 4.215905 4.848581 0.000000 15 C 3.111045 3.840982 3.703747 2.614884 0.000000 16 H 3.909657 4.754654 4.429751 2.529708 1.064424 17 C 2.800197 3.393011 2.676029 3.667985 1.358754 18 H 3.402958 4.019481 2.591101 4.387372 2.178627 19 C 2.849940 2.959227 2.920751 4.402206 2.304034 20 C 3.361340 3.781392 4.433405 2.877861 1.482813 21 O 3.098485 3.152462 3.956761 3.925894 2.298158 22 O 3.404247 3.205498 3.001814 5.519242 3.469318 23 O 4.219855 4.596673 5.545532 2.959885 2.438435 16 17 18 19 20 16 H 0.000000 17 C 2.176572 0.000000 18 H 2.656514 1.063981 0.000000 19 C 3.319803 1.479711 2.222774 0.000000 20 C 2.223474 2.303826 3.322642 2.291822 0.000000 21 O 3.288564 2.297717 3.291090 1.395817 1.392563 22 O 4.456769 2.437830 2.824044 1.191294 3.417898 23 O 2.821521 3.468169 4.458491 3.419545 1.191369 21 22 23 21 O 0.000000 22 O 2.270267 0.000000 23 O 2.269725 4.480453 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364418 0.792053 -0.530094 2 6 0 -1.245250 1.369537 0.316471 3 6 0 -1.290262 -1.362157 0.345701 4 6 0 -2.385799 -0.768023 -0.517976 5 1 0 -3.294870 1.156302 -0.107259 6 1 0 -2.314548 1.171584 -1.541988 7 1 0 -3.329609 -1.099895 -0.097527 8 1 0 -2.338727 -1.165449 -1.522942 9 6 0 -0.802974 0.711465 1.422549 10 1 0 -0.234234 1.233275 2.166805 11 6 0 -0.820963 -0.696274 1.433978 12 1 0 -0.263289 -1.219862 2.185333 13 1 0 -1.135691 -2.422114 0.267682 14 1 0 -1.071394 2.425882 0.228453 15 6 0 0.358891 0.681216 -1.093683 16 1 0 -0.063647 1.335149 -1.819514 17 6 0 0.357797 -0.677482 -1.105959 18 1 0 -0.083800 -1.321272 -1.828858 19 6 0 1.448728 -1.154693 -0.227503 20 6 0 1.463178 1.137051 -0.215333 21 8 0 2.002170 -0.013346 0.355023 22 8 0 1.849919 -2.251610 0.007016 23 8 0 1.874942 2.228735 0.025576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339476 0.8946435 0.6723629 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3796358206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610880560 A.U. after 10 cycles Convg = 0.8850D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006618 0.000016282 -0.000019745 2 6 0.006857318 0.001377339 -0.004867144 3 6 0.003547915 -0.002377972 -0.003480165 4 6 0.000011104 0.000009604 -0.000029689 5 1 -0.000007747 0.000022822 -0.000002397 6 1 -0.000023993 0.000010759 -0.000002637 7 1 -0.000021535 -0.000015167 -0.000015926 8 1 -0.000019806 -0.000007383 0.000001256 9 6 -0.000084794 -0.000025266 -0.000129791 10 1 0.000003066 -0.000015568 -0.000018870 11 6 -0.000009903 -0.000091445 0.000010928 12 1 0.000004165 0.000000022 -0.000003978 13 1 -0.000024497 0.000019118 0.000021610 14 1 0.000034138 -0.000006778 0.000014565 15 6 -0.006784909 -0.001313066 0.005054771 16 1 0.000031658 -0.000000742 -0.000034901 17 6 -0.003527673 0.002498731 0.003492013 18 1 0.000020198 -0.000014506 -0.000017805 19 6 0.000059152 0.000130411 -0.000089153 20 6 -0.000031144 0.000031136 0.000063554 21 8 0.000066469 -0.000133705 0.000046712 22 8 -0.000080730 -0.000114601 -0.000004375 23 8 -0.000011834 -0.000000024 0.000011166 ------------------------------------------------------------------- Cartesian Forces: Max 0.006857318 RMS 0.001733215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005689533 RMS 0.000632199 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.78D-06 DEPred=-2.74D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.14D-02 DXNew= 2.0182D+00 3.4142D-02 Trust test= 1.02D+00 RLast= 1.14D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00244 0.00702 0.01044 0.01138 0.01476 Eigenvalues --- 0.01539 0.01640 0.01830 0.01962 0.02049 Eigenvalues --- 0.02307 0.02748 0.03249 0.04282 0.04466 Eigenvalues --- 0.04709 0.05024 0.05327 0.05534 0.06243 Eigenvalues --- 0.07120 0.07876 0.07978 0.08308 0.08653 Eigenvalues --- 0.09701 0.10502 0.10843 0.11224 0.12485 Eigenvalues --- 0.13338 0.14872 0.15455 0.15543 0.18944 Eigenvalues --- 0.20208 0.22657 0.24538 0.24827 0.25475 Eigenvalues --- 0.26932 0.28297 0.30193 0.30972 0.31985 Eigenvalues --- 0.32566 0.35509 0.35587 0.35619 0.35634 Eigenvalues --- 0.36186 0.36485 0.36773 0.36802 0.36982 Eigenvalues --- 0.44690 0.45297 0.48297 0.55625 1.07780 Eigenvalues --- 1.082191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.41862762D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92320 0.02767 0.02511 0.01948 0.00454 Iteration 1 RMS(Cart)= 0.00093192 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86759 -0.00007 -0.00006 -0.00006 -0.00012 2.86747 R2 2.94848 0.00022 0.00002 0.00009 0.00011 2.94859 R3 2.05034 0.00000 -0.00001 0.00002 0.00001 2.05035 R4 2.04445 0.00000 0.00001 -0.00002 -0.00001 2.04444 R5 2.57175 0.00035 0.00003 0.00014 0.00018 2.57192 R6 2.02989 -0.00097 -0.00002 0.00003 0.00001 2.02990 R7 4.24057 0.00434 0.00000 0.00000 0.00000 4.24057 R8 4.61333 0.00211 -0.00035 -0.00064 -0.00100 4.61234 R9 2.86537 0.00012 -0.00002 -0.00005 -0.00007 2.86530 R10 2.56891 0.00000 0.00000 -0.00023 -0.00023 2.56867 R11 2.02958 -0.00001 0.00000 -0.00002 -0.00002 2.02955 R12 4.34727 0.00569 0.00000 0.00000 0.00000 4.34727 R13 2.05076 0.00000 0.00000 0.00000 -0.00001 2.05075 R14 2.04416 0.00001 0.00001 0.00001 0.00002 2.04418 R15 2.02621 0.00000 0.00000 -0.00001 -0.00001 2.02620 R16 2.66055 0.00024 0.00002 0.00011 0.00013 2.66067 R17 2.02622 0.00000 0.00000 -0.00001 -0.00001 2.02621 R18 4.94141 0.00198 -0.00015 0.00061 0.00046 4.94187 R19 2.01147 -0.00081 -0.00001 0.00003 0.00002 2.01149 R20 2.56767 -0.00034 -0.00007 -0.00015 -0.00022 2.56746 R21 2.80211 0.00001 -0.00003 -0.00007 -0.00010 2.80201 R22 2.01063 0.00000 -0.00001 0.00002 0.00001 2.01064 R23 2.79625 0.00002 -0.00002 0.00007 0.00004 2.79629 R24 2.63771 -0.00018 0.00006 -0.00041 -0.00035 2.63736 R25 2.25122 0.00014 0.00002 0.00011 0.00013 2.25135 R26 2.63156 -0.00002 -0.00006 0.00020 0.00015 2.63171 R27 2.25136 0.00000 0.00003 -0.00006 -0.00003 2.25133 A1 1.96740 -0.00001 0.00000 -0.00001 -0.00001 1.96739 A2 1.86221 -0.00003 -0.00001 -0.00005 -0.00007 1.86214 A3 1.93296 0.00002 -0.00001 -0.00016 -0.00016 1.93279 A4 1.89747 0.00005 0.00004 0.00007 0.00011 1.89758 A5 1.93763 -0.00002 -0.00004 0.00014 0.00010 1.93772 A6 1.86112 0.00000 0.00002 0.00002 0.00003 1.86115 A7 2.10492 -0.00016 -0.00011 0.00023 0.00013 2.10504 A8 2.03521 0.00039 0.00011 -0.00018 -0.00007 2.03514 A9 1.63075 0.00014 0.00009 -0.00040 -0.00031 1.63044 A10 1.43386 0.00032 0.00000 0.00000 0.00000 1.43386 A11 2.08234 -0.00005 -0.00003 0.00000 -0.00003 2.08232 A12 1.70126 0.00021 0.00005 -0.00007 -0.00002 1.70124 A13 2.14958 -0.00022 0.00009 -0.00006 0.00003 2.14961 A14 1.43419 -0.00044 0.00001 -0.00015 -0.00013 1.43406 A15 2.11004 -0.00017 -0.00001 -0.00010 -0.00011 2.10993 A16 2.03679 0.00006 -0.00003 0.00016 0.00013 2.03692 A17 1.61236 -0.00004 -0.00002 -0.00005 -0.00008 1.61229 A18 2.08506 0.00010 0.00003 0.00005 0.00008 2.08514 A19 1.68310 0.00020 0.00006 0.00008 0.00014 1.68323 A20 1.71609 -0.00011 -0.00002 -0.00033 -0.00036 1.71574 A21 1.96742 0.00018 0.00001 0.00006 0.00006 1.96749 A22 1.89727 -0.00005 0.00004 0.00017 0.00020 1.89747 A23 1.93858 -0.00003 0.00000 -0.00002 -0.00001 1.93856 A24 1.86279 -0.00004 -0.00003 -0.00012 -0.00015 1.86264 A25 1.93241 -0.00010 -0.00001 -0.00015 -0.00017 1.93224 A26 1.86025 0.00003 0.00000 0.00007 0.00006 1.86032 A27 2.09579 -0.00002 0.00001 0.00005 0.00005 2.09584 A28 2.07824 0.00011 0.00001 0.00001 0.00002 2.07826 A29 2.08030 -0.00010 -0.00004 -0.00007 -0.00010 2.08020 A30 2.08024 0.00001 -0.00002 0.00002 0.00000 2.08024 A31 2.09594 -0.00001 0.00002 0.00007 0.00009 2.09603 A32 2.07979 0.00000 0.00000 0.00000 0.00000 2.07979 A33 1.88791 0.00005 0.00008 -0.00025 -0.00017 1.88774 A34 1.63668 0.00029 -0.00008 0.00068 0.00060 1.63728 A35 1.28466 -0.00047 -0.00008 -0.00071 -0.00079 1.28386 A36 2.30677 -0.00029 0.00009 -0.00029 -0.00021 2.30656 A37 1.47338 0.00027 -0.00016 0.00108 0.00091 1.47429 A38 2.22414 0.00023 -0.00002 0.00008 0.00006 2.22420 A39 2.10679 -0.00001 0.00008 -0.00007 0.00001 2.10680 A40 1.88952 -0.00001 0.00002 0.00000 0.00002 1.88954 A41 1.86762 -0.00055 -0.00006 0.00031 0.00025 1.86787 A42 1.52209 0.00012 -0.00020 -0.00001 -0.00021 1.52188 A43 1.62840 0.00033 0.00003 -0.00083 -0.00080 1.62760 A44 2.22878 0.00005 0.00001 0.00018 0.00020 2.22898 A45 1.89287 0.00007 0.00002 0.00005 0.00007 1.89294 A46 2.11088 -0.00009 0.00005 -0.00008 -0.00003 2.11085 A47 1.85082 -0.00003 -0.00006 -0.00005 -0.00011 1.85070 A48 2.29443 0.00000 0.00007 -0.00013 -0.00005 2.29438 A49 2.13794 0.00003 -0.00003 0.00018 0.00016 2.13810 A50 1.85137 -0.00001 -0.00003 -0.00012 -0.00015 1.85121 A51 2.29011 0.00001 -0.00002 0.00017 0.00016 2.29026 A52 2.14169 0.00000 0.00005 -0.00005 0.00000 2.14169 A53 1.92954 0.00000 0.00002 0.00009 0.00011 1.92965 D1 -0.53740 0.00004 -0.00041 0.00185 0.00145 -0.53595 D2 2.97395 -0.00049 -0.00034 0.00172 0.00138 2.97533 D3 1.22143 0.00034 -0.00031 0.00157 0.00126 1.22269 D4 1.62782 -0.00006 -0.00032 0.00184 0.00152 1.62933 D5 1.54415 0.00008 -0.00036 0.00190 0.00154 1.54569 D6 -1.22769 -0.00046 -0.00029 0.00176 0.00147 -1.22623 D7 -2.98021 0.00038 -0.00026 0.00161 0.00135 -2.97887 D8 -2.57382 -0.00002 -0.00027 0.00188 0.00161 -2.57222 D9 -2.72016 0.00007 -0.00035 0.00180 0.00145 -2.71871 D10 0.79118 -0.00046 -0.00028 0.00167 0.00139 0.79257 D11 -0.96134 0.00037 -0.00025 0.00152 0.00126 -0.96007 D12 -0.55495 -0.00003 -0.00027 0.00179 0.00152 -0.55343 D13 0.00784 -0.00004 0.00040 -0.00228 -0.00188 0.00596 D14 2.06939 -0.00001 0.00039 -0.00228 -0.00189 2.06750 D15 -2.17241 -0.00002 0.00041 -0.00211 -0.00170 -2.17411 D16 -2.05312 -0.00002 0.00039 -0.00225 -0.00187 -2.05498 D17 0.00844 0.00000 0.00038 -0.00225 -0.00188 0.00656 D18 2.04982 -0.00001 0.00040 -0.00208 -0.00168 2.04814 D19 2.18806 -0.00004 0.00036 -0.00239 -0.00203 2.18603 D20 -2.03357 -0.00002 0.00035 -0.00239 -0.00204 -2.03561 D21 0.00781 -0.00003 0.00037 -0.00222 -0.00184 0.00597 D22 -2.82805 -0.00002 0.00006 -0.00020 -0.00014 -2.82818 D23 0.57131 0.00004 0.00017 -0.00018 0.00000 0.57131 D24 -0.06604 0.00062 0.00002 -0.00010 -0.00008 -0.06612 D25 -2.94987 0.00068 0.00013 -0.00008 0.00006 -2.94981 D26 1.73599 -0.00028 -0.00005 0.00026 0.00021 1.73620 D27 -1.14784 -0.00022 0.00006 0.00028 0.00035 -1.14750 D28 1.68602 -0.00019 0.00008 -0.00034 -0.00026 1.68576 D29 -1.19781 -0.00012 0.00019 -0.00032 -0.00013 -1.19794 D30 -1.12977 0.00007 -0.00009 0.00110 0.00101 -1.12876 D31 -3.06044 -0.00003 -0.00010 0.00090 0.00080 -3.05965 D32 0.99051 -0.00003 -0.00018 0.00125 0.00108 0.99159 D33 -0.94017 -0.00013 -0.00019 0.00105 0.00086 -0.93930 D34 0.52054 0.00007 -0.00020 0.00148 0.00128 0.52182 D35 -1.56114 0.00005 -0.00023 0.00132 0.00109 -1.56005 D36 2.70415 0.00008 -0.00020 0.00139 0.00118 2.70534 D37 -2.96145 0.00002 -0.00021 0.00182 0.00161 -2.95984 D38 1.24005 0.00000 -0.00024 0.00166 0.00142 1.24147 D39 -0.77784 0.00004 -0.00022 0.00172 0.00151 -0.77633 D40 -1.20649 -0.00012 -0.00026 0.00144 0.00118 -1.20531 D41 2.99502 -0.00014 -0.00029 0.00128 0.00099 2.99601 D42 0.97712 -0.00010 -0.00026 0.00134 0.00108 0.97821 D43 -0.55268 0.00001 -0.00004 0.00022 0.00018 -0.55250 D44 2.83943 -0.00001 -0.00004 -0.00017 -0.00021 2.83922 D45 2.93857 0.00007 -0.00001 -0.00015 -0.00017 2.93841 D46 0.04749 0.00004 -0.00002 -0.00053 -0.00055 0.04694 D47 1.13460 0.00006 -0.00003 0.00018 0.00015 1.13475 D48 -1.75648 0.00003 -0.00003 -0.00020 -0.00024 -1.75671 D49 1.14086 -0.00004 -0.00013 0.00119 0.00106 1.14192 D50 -1.10551 -0.00004 -0.00006 0.00095 0.00089 -1.10462 D51 3.06836 0.00005 -0.00011 0.00101 0.00090 3.06927 D52 -0.97900 0.00011 -0.00013 0.00130 0.00117 -0.97783 D53 3.05783 0.00012 -0.00006 0.00105 0.00099 3.05882 D54 0.94851 0.00021 -0.00011 0.00111 0.00101 0.94952 D55 -3.09289 -0.00001 -0.00017 0.00130 0.00114 -3.09175 D56 0.94394 -0.00001 -0.00010 0.00106 0.00096 0.94489 D57 -1.16538 0.00009 -0.00015 0.00112 0.00097 -1.16440 D58 -0.01013 -0.00002 0.00005 -0.00085 -0.00080 -0.01093 D59 2.88329 0.00001 0.00006 -0.00046 -0.00040 2.88289 D60 -2.89627 0.00003 0.00016 -0.00085 -0.00069 -2.89696 D61 -0.00285 0.00006 0.00016 -0.00046 -0.00030 -0.00315 D62 -0.00563 -0.00011 0.00016 -0.00152 -0.00136 -0.00699 D63 1.73808 -0.00038 -0.00015 -0.00119 -0.00135 1.73673 D64 -1.74272 -0.00030 0.00014 -0.00073 -0.00059 -1.74331 D65 0.01526 0.00000 0.00027 -0.00225 -0.00197 0.01329 D66 1.75897 -0.00027 -0.00003 -0.00192 -0.00196 1.75701 D67 -1.72183 -0.00019 0.00026 -0.00146 -0.00120 -1.72303 D68 -1.77095 0.00080 0.00036 -0.00086 -0.00051 -1.77146 D69 -0.02724 0.00053 0.00005 -0.00054 -0.00049 -0.02774 D70 2.77514 0.00062 0.00034 -0.00008 0.00026 2.77541 D71 1.74743 0.00023 0.00010 -0.00085 -0.00075 1.74669 D72 -2.79204 -0.00004 -0.00021 -0.00052 -0.00073 -2.79278 D73 0.01034 0.00004 0.00009 -0.00006 0.00002 0.01037 D74 1.83942 0.00020 -0.00010 -0.00009 -0.00020 1.83922 D75 -1.29494 0.00028 -0.00026 -0.00010 -0.00035 -1.29530 D76 2.22602 -0.00018 -0.00012 -0.00001 -0.00013 2.22589 D77 -0.90834 -0.00010 -0.00028 -0.00001 -0.00029 -0.90863 D78 -2.88472 -0.00055 -0.00037 -0.00011 -0.00048 -2.88520 D79 0.26410 -0.00048 -0.00052 -0.00011 -0.00063 0.26347 D80 -0.08986 0.00004 -0.00016 -0.00009 -0.00025 -0.09010 D81 3.05897 0.00011 -0.00031 -0.00009 -0.00040 3.05857 D82 -1.83241 0.00034 0.00006 0.00018 0.00024 -1.83217 D83 1.30694 0.00032 0.00040 0.00030 0.00071 1.30765 D84 0.07267 -0.00010 0.00001 0.00021 0.00022 0.07289 D85 -3.07116 -0.00013 0.00036 0.00033 0.00069 -3.07047 D86 2.90226 0.00000 0.00027 0.00069 0.00097 2.90323 D87 -0.24157 -0.00002 0.00062 0.00081 0.00143 -0.24014 D88 -0.13266 0.00013 -0.00012 -0.00027 -0.00039 -0.13305 D89 3.01092 0.00015 -0.00042 -0.00038 -0.00081 3.01012 D90 0.13871 -0.00010 0.00017 0.00024 0.00041 0.13912 D91 -3.00935 -0.00017 0.00031 0.00024 0.00055 -3.00880 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003959 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-5.015595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353703 0.374405 0.662328 2 6 0 1.421503 1.216124 -0.189145 3 6 0 0.846848 -1.452098 -0.314953 4 6 0 2.022091 -1.148734 0.593778 5 1 0 3.355308 0.530539 0.275507 6 1 0 2.358855 0.724815 1.685869 7 1 0 2.878387 -1.673392 0.182470 8 1 0 1.856270 -1.555535 1.582293 9 6 0 0.875631 0.708833 -1.328007 10 1 0 0.463283 1.368050 -2.066287 11 6 0 0.573889 -0.665066 -1.389070 12 1 0 -0.064969 -1.025450 -2.171151 13 1 0 0.453325 -2.450717 -0.278023 14 1 0 1.489307 2.281258 -0.067722 15 6 0 -0.339421 0.869783 1.157994 16 1 0 0.197971 1.389600 1.915636 17 6 0 -0.645733 -0.453408 1.122757 18 1 0 -0.382698 -1.201445 1.832206 19 6 0 -1.789185 -0.645251 0.203340 20 6 0 -1.284995 1.589400 0.271078 21 8 0 -2.052226 0.608016 -0.351570 22 8 0 -2.420928 -1.615341 -0.078027 23 8 0 -1.432286 2.752489 0.059296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517398 0.000000 3 C 2.561602 2.732301 0.000000 4 C 1.560326 2.562466 1.516252 0.000000 5 H 1.084998 2.103695 3.251441 2.167654 0.000000 6 H 1.081873 2.153065 3.320905 2.194598 1.737752 7 H 2.167724 3.257286 2.103224 1.085211 2.256861 8 H 2.195095 3.317998 2.151552 1.081732 2.882101 9 C 2.501594 1.361002 2.386782 2.908296 2.958351 10 H 3.465020 2.113038 3.341785 3.979954 3.814346 11 C 2.908002 2.386869 1.359284 2.502581 3.454935 12 H 3.979720 3.341048 2.111613 3.466389 4.483919 13 H 3.532281 3.793546 1.073994 2.217255 4.197116 14 H 2.217261 1.074175 3.796291 3.533595 2.581625 15 C 2.782805 2.244012 2.994652 3.157450 3.813776 16 H 2.692319 2.440743 3.670398 3.393797 3.660161 17 C 3.145455 2.963425 2.300476 2.807238 4.206461 18 H 3.367464 3.631204 2.486947 2.705456 4.404063 19 C 4.291141 3.731926 2.805049 3.864163 5.277641 20 C 3.856088 2.770608 3.760173 4.305616 4.759581 21 O 4.527115 3.530293 3.556689 4.536508 5.444322 22 O 5.225354 4.774287 3.280418 4.517684 6.172090 23 O 4.511391 3.250577 4.797194 5.238123 5.282505 6 7 8 9 10 6 H 0.000000 7 H 2.877763 0.000000 8 H 2.337373 1.737273 0.000000 9 C 3.359115 3.459417 3.815607 0.000000 10 H 4.252719 4.487762 4.878514 1.072220 0.000000 11 C 3.817476 2.966002 3.356551 1.407968 2.145790 12 H 4.880056 3.823964 4.249764 2.145544 2.453342 13 H 4.191887 2.587897 2.496073 3.356123 4.216748 14 H 2.500742 4.198976 4.192636 2.106523 2.425064 15 C 2.753245 4.215884 3.298978 2.771725 3.359850 16 H 2.272476 4.423846 3.396305 3.382882 3.990810 17 C 3.276103 3.846027 2.772342 3.109919 3.836356 18 H 3.353805 3.684975 2.280530 3.901218 4.745128 19 C 4.613155 4.779512 4.002433 3.358543 3.778650 20 C 4.003346 5.290313 4.634377 2.828564 2.927242 21 O 4.860291 5.459026 4.867969 3.088032 3.137784 22 O 5.606602 5.306031 4.588537 4.222741 4.601355 23 O 4.596732 6.179441 5.629670 3.380477 3.166695 11 12 13 14 15 11 C 0.000000 12 H 1.072225 0.000000 13 H 2.106540 2.425685 0.000000 14 H 3.356304 4.215982 4.848616 0.000000 15 C 3.110858 3.840631 3.703554 2.615127 0.000000 16 H 3.909482 4.754307 4.430054 2.529093 1.064435 17 C 2.800278 3.393280 2.675698 3.667974 1.358640 18 H 3.402850 4.019800 2.590884 4.386725 2.178629 19 C 2.849611 2.959000 2.918950 4.403003 2.304020 20 C 3.360679 3.780263 4.432360 2.879271 1.482761 21 O 3.097358 3.150917 3.954623 3.927182 2.298044 22 O 3.404525 3.206194 2.999864 5.520284 3.469332 23 O 4.219264 4.595354 5.544607 2.962076 2.438457 16 17 18 19 20 16 H 0.000000 17 C 2.176505 0.000000 18 H 2.656625 1.063986 0.000000 19 C 3.319844 1.479734 2.222782 0.000000 20 C 2.223439 2.303709 3.322662 2.291825 0.000000 21 O 3.288538 2.297494 3.290950 1.395633 1.392641 22 O 4.456793 2.437886 2.823948 1.191362 3.417980 23 O 2.821560 3.468052 4.458524 3.419468 1.191353 21 22 23 21 O 0.000000 22 O 2.270260 0.000000 23 O 2.269780 4.480425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364033 0.791527 -0.531356 2 6 0 -1.245745 1.369973 0.315597 3 6 0 -1.289728 -1.361797 0.346636 4 6 0 -2.385736 -0.768582 -0.517009 5 1 0 -3.294849 1.156685 -0.110094 6 1 0 -2.312806 1.169681 -1.543692 7 1 0 -3.329227 -1.099866 -0.095394 8 1 0 -2.339323 -1.167436 -1.521452 9 6 0 -0.803558 0.712659 1.422275 10 1 0 -0.235440 1.235108 2.166549 11 6 0 -0.820600 -0.695155 1.434367 12 1 0 -0.262651 -1.218006 2.186023 13 1 0 -1.134376 -2.421650 0.268919 14 1 0 -1.072490 2.426391 0.227186 15 6 0 0.359160 0.681450 -1.093590 16 1 0 -0.063217 1.335668 -1.819275 17 6 0 0.357500 -0.677132 -1.105970 18 1 0 -0.084775 -1.320853 -1.828523 19 6 0 1.448143 -1.154970 -0.227459 20 6 0 1.463531 1.136770 -0.215167 21 8 0 2.001701 -0.014038 0.355327 22 8 0 1.849175 -2.252144 0.006475 23 8 0 1.876067 2.228159 0.025675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339107 0.8947000 0.6724022 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3924006716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610881260 A.U. after 10 cycles Convg = 0.2585D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008693 -0.000008170 -0.000024819 2 6 0.006800613 0.001340247 -0.005020048 3 6 0.003554314 -0.002405203 -0.003434431 4 6 0.000005614 0.000008669 -0.000001327 5 1 -0.000003796 -0.000000595 0.000008749 6 1 -0.000002652 -0.000006936 0.000006966 7 1 -0.000001419 0.000004219 -0.000007266 8 1 0.000005963 0.000003970 -0.000000001 9 6 -0.000071070 -0.000010204 -0.000042606 10 1 0.000001208 -0.000000251 -0.000010080 11 6 0.000019091 -0.000028351 -0.000061656 12 1 -0.000006085 0.000006596 -0.000002628 13 1 -0.000010066 0.000006348 0.000013718 14 1 0.000029006 -0.000007535 0.000015125 15 6 -0.006737605 -0.001237120 0.005109700 16 1 0.000008336 -0.000007186 -0.000033543 17 6 -0.003560992 0.002371078 0.003469922 18 1 0.000004348 0.000012412 -0.000000047 19 6 0.000009232 0.000030907 0.000004186 20 6 -0.000050770 -0.000008450 0.000039938 21 8 0.000006259 -0.000024789 -0.000019877 22 8 -0.000006115 -0.000033538 -0.000010947 23 8 -0.000002108 -0.000006118 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006800613 RMS 0.001731468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005730733 RMS 0.000635224 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -7.00D-07 DEPred=-5.02D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.06D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00665 0.01058 0.01130 0.01466 Eigenvalues --- 0.01502 0.01625 0.01678 0.01943 0.01991 Eigenvalues --- 0.02295 0.02787 0.03282 0.04276 0.04406 Eigenvalues --- 0.04573 0.04972 0.05233 0.05611 0.06131 Eigenvalues --- 0.07095 0.07948 0.07990 0.08269 0.08741 Eigenvalues --- 0.09992 0.10486 0.10794 0.11283 0.12514 Eigenvalues --- 0.13400 0.14894 0.15462 0.15526 0.19055 Eigenvalues --- 0.20394 0.22680 0.24605 0.24825 0.25473 Eigenvalues --- 0.27513 0.29127 0.30231 0.31144 0.31993 Eigenvalues --- 0.32574 0.35523 0.35587 0.35626 0.35660 Eigenvalues --- 0.36213 0.36481 0.36791 0.36808 0.37120 Eigenvalues --- 0.45154 0.46444 0.47069 0.55518 1.07850 Eigenvalues --- 1.085541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.29185015D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03867 -0.86854 -0.08816 -0.04640 -0.03557 Iteration 1 RMS(Cart)= 0.00204422 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86747 0.00000 -0.00001 0.00004 0.00002 2.86749 R2 2.94859 0.00018 0.00008 -0.00016 -0.00008 2.94851 R3 2.05035 -0.00001 0.00003 -0.00003 0.00000 2.05035 R4 2.04444 0.00000 -0.00003 0.00002 -0.00001 2.04444 R5 2.57192 0.00024 0.00004 0.00011 0.00015 2.57207 R6 2.02990 -0.00097 0.00004 -0.00004 0.00000 2.02990 R7 4.24057 0.00436 0.00000 0.00000 0.00000 4.24057 R8 4.61234 0.00213 -0.00078 -0.00049 -0.00128 4.61106 R9 2.86530 0.00015 -0.00001 -0.00003 -0.00004 2.86527 R10 2.56867 0.00007 -0.00024 0.00044 0.00020 2.56887 R11 2.02955 0.00000 -0.00002 0.00000 -0.00003 2.02953 R12 4.34727 0.00573 0.00000 0.00000 0.00000 4.34727 R13 2.05075 0.00000 0.00000 0.00000 -0.00001 2.05074 R14 2.04418 0.00000 0.00001 -0.00001 0.00000 2.04418 R15 2.02620 0.00001 -0.00002 0.00002 0.00000 2.02620 R16 2.66067 0.00021 0.00011 -0.00002 0.00009 2.66077 R17 2.02621 0.00000 -0.00001 0.00001 0.00000 2.02621 R18 4.94187 0.00198 0.00060 0.00062 0.00122 4.94309 R19 2.01149 -0.00083 0.00005 -0.00007 -0.00002 2.01147 R20 2.56746 -0.00028 -0.00013 0.00018 0.00004 2.56750 R21 2.80201 0.00004 -0.00007 0.00006 -0.00001 2.80200 R22 2.01064 -0.00001 0.00001 -0.00003 -0.00001 2.01063 R23 2.79629 0.00001 0.00009 -0.00003 0.00006 2.79635 R24 2.63736 -0.00009 -0.00049 -0.00002 -0.00051 2.63686 R25 2.25135 0.00003 0.00012 0.00005 0.00016 2.25151 R26 2.63171 -0.00004 0.00023 0.00006 0.00030 2.63201 R27 2.25133 -0.00001 -0.00007 0.00000 -0.00008 2.25125 A1 1.96739 0.00000 -0.00003 0.00008 0.00004 1.96743 A2 1.86214 -0.00003 -0.00002 0.00010 0.00007 1.86221 A3 1.93279 0.00003 -0.00014 0.00006 -0.00007 1.93272 A4 1.89758 0.00004 0.00004 -0.00005 -0.00001 1.89757 A5 1.93772 -0.00004 0.00016 -0.00014 0.00002 1.93774 A6 1.86115 0.00000 -0.00001 -0.00004 -0.00005 1.86110 A7 2.10504 -0.00015 0.00031 0.00004 0.00035 2.10539 A8 2.03514 0.00039 -0.00024 -0.00003 -0.00027 2.03487 A9 1.63044 0.00014 -0.00046 0.00022 -0.00024 1.63020 A10 1.43386 0.00033 -0.00006 0.00058 0.00053 1.43439 A11 2.08232 -0.00005 -0.00001 -0.00015 -0.00016 2.08216 A12 1.70124 0.00021 -0.00005 -0.00020 -0.00024 1.70100 A13 2.14961 -0.00022 -0.00002 -0.00022 -0.00024 2.14937 A14 1.43406 -0.00045 -0.00019 0.00000 -0.00019 1.43387 A15 2.10993 -0.00019 -0.00014 -0.00023 -0.00037 2.10957 A16 2.03692 0.00006 0.00019 -0.00001 0.00019 2.03711 A17 1.61229 -0.00001 0.00001 0.00016 0.00017 1.61245 A18 2.08514 0.00010 0.00004 0.00013 0.00017 2.08531 A19 1.68323 0.00018 0.00007 0.00029 0.00036 1.68359 A20 1.71574 -0.00012 -0.00035 -0.00018 -0.00053 1.71521 A21 1.96749 0.00016 0.00005 -0.00001 0.00003 1.96752 A22 1.89747 -0.00007 0.00013 -0.00007 0.00006 1.89753 A23 1.93856 -0.00003 -0.00001 -0.00006 -0.00006 1.93850 A24 1.86264 -0.00002 -0.00011 -0.00006 -0.00017 1.86247 A25 1.93224 -0.00008 -0.00011 0.00013 0.00003 1.93226 A26 1.86032 0.00003 0.00005 0.00007 0.00011 1.86043 A27 2.09584 -0.00005 0.00004 -0.00007 -0.00002 2.09582 A28 2.07826 0.00013 0.00000 0.00004 0.00004 2.07830 A29 2.08020 -0.00009 -0.00005 0.00003 -0.00002 2.08018 A30 2.08024 0.00001 0.00002 -0.00015 -0.00012 2.08011 A31 2.09603 0.00000 0.00006 0.00012 0.00019 2.09622 A32 2.07979 0.00000 -0.00003 -0.00007 -0.00010 2.07969 A33 1.88774 0.00006 -0.00030 -0.00017 -0.00047 1.88727 A34 1.63728 0.00028 0.00082 0.00076 0.00159 1.63887 A35 1.28386 -0.00046 -0.00081 -0.00051 -0.00132 1.28254 A36 2.30656 -0.00029 -0.00033 -0.00023 -0.00057 2.30599 A37 1.47429 0.00027 0.00122 0.00118 0.00240 1.47669 A38 2.22420 0.00023 0.00012 -0.00025 -0.00014 2.22406 A39 2.10680 -0.00001 -0.00010 0.00024 0.00014 2.10693 A40 1.88954 -0.00002 -0.00001 -0.00007 -0.00008 1.88946 A41 1.86787 -0.00057 0.00033 0.00012 0.00045 1.86832 A42 1.52188 0.00013 0.00003 0.00035 0.00038 1.52226 A43 1.62760 0.00036 -0.00092 -0.00056 -0.00147 1.62612 A44 2.22898 0.00005 0.00021 -0.00012 0.00008 2.22906 A45 1.89294 0.00005 0.00003 0.00001 0.00004 1.89298 A46 2.11085 -0.00008 -0.00008 0.00013 0.00004 2.11090 A47 1.85070 0.00001 0.00000 0.00001 0.00000 1.85070 A48 2.29438 -0.00001 -0.00018 -0.00007 -0.00025 2.29413 A49 2.13810 0.00001 0.00019 0.00006 0.00025 2.13835 A50 1.85121 0.00002 -0.00010 0.00000 -0.00011 1.85110 A51 2.29026 -0.00001 0.00020 0.00001 0.00021 2.29047 A52 2.14169 -0.00001 -0.00009 -0.00001 -0.00010 2.14159 A53 1.92965 -0.00004 0.00009 0.00000 0.00009 1.92974 D1 -0.53595 0.00004 0.00210 0.00077 0.00287 -0.53308 D2 2.97533 -0.00049 0.00192 0.00121 0.00313 2.97845 D3 1.22269 0.00035 0.00182 0.00068 0.00250 1.22518 D4 1.62933 -0.00006 0.00211 0.00088 0.00299 1.63232 D5 1.54569 0.00006 0.00211 0.00081 0.00293 1.54861 D6 -1.22623 -0.00047 0.00193 0.00125 0.00319 -1.22304 D7 -2.97887 0.00038 0.00183 0.00073 0.00256 -2.97631 D8 -2.57222 -0.00003 0.00212 0.00093 0.00305 -2.56917 D9 -2.71871 0.00007 0.00202 0.00085 0.00287 -2.71584 D10 0.79257 -0.00046 0.00184 0.00129 0.00313 0.79569 D11 -0.96007 0.00038 0.00174 0.00076 0.00250 -0.95758 D12 -0.55343 -0.00003 0.00203 0.00096 0.00299 -0.55044 D13 0.00596 -0.00004 -0.00262 -0.00126 -0.00388 0.00208 D14 2.06750 -0.00001 -0.00264 -0.00139 -0.00403 2.06348 D15 -2.17411 -0.00004 -0.00251 -0.00138 -0.00389 -2.17800 D16 -2.05498 -0.00003 -0.00260 -0.00139 -0.00399 -2.05897 D17 0.00656 0.00000 -0.00262 -0.00152 -0.00414 0.00243 D18 2.04814 -0.00003 -0.00248 -0.00152 -0.00400 2.04414 D19 2.18603 -0.00003 -0.00270 -0.00123 -0.00393 2.18210 D20 -2.03561 0.00000 -0.00272 -0.00135 -0.00408 -2.03969 D21 0.00597 -0.00003 -0.00259 -0.00135 -0.00394 0.00203 D22 -2.82818 -0.00002 -0.00025 -0.00005 -0.00030 -2.82848 D23 0.57131 0.00003 -0.00021 -0.00008 -0.00029 0.57102 D24 -0.06612 0.00062 -0.00011 -0.00048 -0.00059 -0.06671 D25 -2.94981 0.00067 -0.00007 -0.00051 -0.00058 -2.95039 D26 1.73620 -0.00028 0.00025 -0.00020 0.00005 1.73625 D27 -1.14750 -0.00023 0.00029 -0.00023 0.00006 -1.14744 D28 1.68576 -0.00020 -0.00039 -0.00074 -0.00114 1.68462 D29 -1.19794 -0.00014 -0.00036 -0.00077 -0.00113 -1.19906 D30 -1.12876 0.00007 0.00111 0.00140 0.00251 -1.12624 D31 -3.05965 -0.00003 0.00088 0.00121 0.00209 -3.05756 D32 0.99159 -0.00002 0.00133 0.00146 0.00279 0.99438 D33 -0.93930 -0.00012 0.00109 0.00127 0.00237 -0.93694 D34 0.52182 0.00006 0.00173 0.00123 0.00296 0.52479 D35 -1.56005 0.00006 0.00161 0.00136 0.00298 -1.55707 D36 2.70534 0.00008 0.00167 0.00125 0.00292 2.70826 D37 -2.95984 0.00000 0.00203 0.00094 0.00297 -2.95687 D38 1.24147 0.00000 0.00191 0.00108 0.00299 1.24446 D39 -0.77633 0.00002 0.00197 0.00096 0.00293 -0.77340 D40 -1.20531 -0.00013 0.00166 0.00083 0.00249 -1.20281 D41 2.99601 -0.00013 0.00155 0.00096 0.00251 2.99851 D42 0.97821 -0.00011 0.00161 0.00085 0.00245 0.98066 D43 -0.55250 0.00001 0.00017 -0.00052 -0.00035 -0.55285 D44 2.83922 -0.00002 -0.00009 -0.00009 -0.00018 2.83904 D45 2.93841 0.00007 -0.00016 -0.00020 -0.00036 2.93804 D46 0.04694 0.00005 -0.00042 0.00023 -0.00019 0.04675 D47 1.13475 0.00007 0.00020 -0.00020 0.00000 1.13475 D48 -1.75671 0.00005 -0.00006 0.00023 0.00017 -1.75654 D49 1.14192 -0.00005 0.00124 0.00118 0.00242 1.14434 D50 -1.10462 -0.00004 0.00095 0.00117 0.00211 -1.10251 D51 3.06927 0.00004 0.00101 0.00101 0.00202 3.07129 D52 -0.97783 0.00012 0.00137 0.00135 0.00272 -0.97511 D53 3.05882 0.00013 0.00108 0.00134 0.00242 3.06123 D54 0.94952 0.00020 0.00114 0.00118 0.00232 0.95185 D55 -3.09175 0.00000 0.00139 0.00118 0.00257 -3.08918 D56 0.94489 0.00000 0.00111 0.00117 0.00227 0.94716 D57 -1.16440 0.00008 0.00117 0.00101 0.00218 -1.16222 D58 -0.01093 -0.00001 -0.00091 -0.00007 -0.00098 -0.01191 D59 2.88289 0.00001 -0.00064 -0.00047 -0.00111 2.88177 D60 -2.89696 0.00004 -0.00089 -0.00008 -0.00097 -2.89793 D61 -0.00315 0.00006 -0.00062 -0.00048 -0.00110 -0.00425 D62 -0.00699 -0.00010 -0.00158 -0.00151 -0.00309 -0.01008 D63 1.73673 -0.00037 -0.00117 -0.00100 -0.00217 1.73456 D64 -1.74331 -0.00030 -0.00070 -0.00093 -0.00164 -1.74494 D65 0.01329 0.00001 -0.00236 -0.00225 -0.00461 0.00868 D66 1.75701 -0.00027 -0.00194 -0.00174 -0.00369 1.75333 D67 -1.72303 -0.00019 -0.00148 -0.00168 -0.00315 -1.72618 D68 -1.77146 0.00081 -0.00080 -0.00090 -0.00170 -1.77316 D69 -0.02774 0.00054 -0.00039 -0.00039 -0.00078 -0.02852 D70 2.77541 0.00061 0.00008 -0.00033 -0.00025 2.77516 D71 1.74669 0.00024 -0.00078 -0.00074 -0.00152 1.74517 D72 -2.79278 -0.00004 -0.00036 -0.00023 -0.00060 -2.79337 D73 0.01037 0.00003 0.00010 -0.00017 -0.00006 0.01030 D74 1.83922 0.00021 -0.00009 0.00002 -0.00007 1.83914 D75 -1.29530 0.00028 -0.00021 0.00005 -0.00016 -1.29546 D76 2.22589 -0.00017 0.00000 0.00009 0.00009 2.22597 D77 -0.90863 -0.00009 -0.00012 0.00012 0.00000 -0.90863 D78 -2.88520 -0.00055 -0.00011 0.00019 0.00008 -2.88512 D79 0.26347 -0.00047 -0.00023 0.00022 -0.00001 0.26346 D80 -0.09010 0.00004 -0.00008 -0.00008 -0.00016 -0.09026 D81 3.05857 0.00012 -0.00020 -0.00005 -0.00025 3.05832 D82 -1.83217 0.00037 -0.00008 0.00044 0.00035 -1.83182 D83 1.30765 0.00032 0.00064 -0.00020 0.00044 1.30809 D84 0.07289 -0.00010 -0.00006 0.00035 0.00029 0.07318 D85 -3.07047 -0.00014 0.00066 -0.00029 0.00038 -3.07010 D86 2.90323 0.00000 0.00043 0.00036 0.00079 2.90402 D87 -0.24014 -0.00005 0.00116 -0.00028 0.00088 -0.23926 D88 -0.13305 0.00013 0.00000 -0.00041 -0.00041 -0.13346 D89 3.01012 0.00017 -0.00064 0.00016 -0.00048 3.00963 D90 0.13912 -0.00011 0.00006 0.00031 0.00037 0.13949 D91 -3.00880 -0.00018 0.00016 0.00029 0.00045 -3.00835 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007878 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-5.617832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353078 0.373395 0.663804 2 6 0 1.422628 1.216057 -0.188670 3 6 0 0.845805 -1.451701 -0.315397 4 6 0 2.022164 -1.149717 0.592319 5 1 0 3.355583 0.530393 0.279676 6 1 0 2.355643 0.722390 1.687834 7 1 0 2.878053 -1.673046 0.178488 8 1 0 1.857980 -1.558754 1.580184 9 6 0 0.876727 0.709492 -1.327936 10 1 0 0.465601 1.369290 -2.066379 11 6 0 0.573290 -0.664069 -1.389320 12 1 0 -0.066420 -1.023314 -2.171229 13 1 0 0.450944 -2.449766 -0.278189 14 1 0 1.492101 2.281116 -0.067516 15 6 0 -0.339696 0.871463 1.157088 16 1 0 0.197293 1.392719 1.914012 17 6 0 -0.644778 -0.452085 1.123742 18 1 0 -0.380462 -1.199050 1.833833 19 6 0 -1.788382 -0.646308 0.204964 20 6 0 -1.286239 1.588877 0.269429 21 8 0 -2.052534 0.605618 -0.351764 22 8 0 -2.419372 -1.617564 -0.074438 23 8 0 -1.435077 2.751437 0.056061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517410 0.000000 3 C 2.561578 2.732347 0.000000 4 C 1.560283 2.562475 1.516233 0.000000 5 H 1.084997 2.103759 3.252967 2.167608 0.000000 6 H 1.081869 2.153019 3.319520 2.194571 1.737714 7 H 2.167729 3.255762 2.103080 1.085207 2.256860 8 H 2.195011 3.319330 2.151554 1.081732 2.880742 9 C 2.501920 1.361081 2.386828 2.907931 2.959936 10 H 3.465297 2.113096 3.341929 3.979568 3.815720 11 C 2.908487 2.387008 1.359390 2.502396 3.457375 12 H 3.980224 3.341046 2.111820 3.466318 4.486764 13 H 3.532096 3.793474 1.073980 2.217351 4.198749 14 H 2.217095 1.074176 3.796454 3.533690 2.580336 15 C 2.782523 2.244012 2.995115 3.159512 3.813301 16 H 2.692481 2.440067 3.671724 3.397206 3.659161 17 C 3.143263 2.962987 2.300476 2.807433 4.204831 18 H 3.363598 3.629655 2.487318 2.704884 4.400501 19 C 4.289758 3.732819 2.803280 3.863124 5.277366 20 C 3.857144 2.772509 3.759355 4.306935 4.760988 21 O 4.527110 3.532136 3.554470 4.536040 5.445375 22 O 5.223524 4.775293 3.278254 4.515605 6.171647 23 O 4.513819 3.253269 4.796538 5.240143 5.285212 6 7 8 9 10 6 H 0.000000 7 H 2.879088 0.000000 8 H 2.337279 1.737343 0.000000 9 C 3.358902 3.457037 3.816407 0.000000 10 H 4.252629 4.484993 4.879507 1.072221 0.000000 11 C 3.816795 2.964454 3.356910 1.408017 2.145822 12 H 4.879163 3.822727 4.250072 2.145527 2.453282 13 H 4.189951 2.588958 2.495436 3.356214 4.216993 14 H 2.501317 4.197234 4.194447 2.106500 2.424991 15 C 2.751138 4.217356 3.303747 2.771509 3.359624 16 H 2.271337 4.426899 3.403016 3.382109 3.989493 17 C 3.271103 3.846373 2.774321 3.110461 3.837606 18 H 3.346568 3.685479 2.281304 3.901261 4.745930 19 C 4.609250 4.778128 4.002468 3.360177 3.781809 20 C 4.003246 5.290533 4.638079 2.829014 2.927997 21 O 4.858561 5.457487 4.869194 3.089381 3.140717 22 O 5.601942 5.303750 4.586608 4.225011 4.605670 23 O 4.598834 6.180140 5.634264 3.380744 3.166649 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 2.106726 2.426114 0.000000 14 H 3.356410 4.215904 4.848673 0.000000 15 C 3.110562 3.839603 3.703471 2.615770 0.000000 16 H 3.909444 4.753520 4.431114 2.528286 1.064424 17 C 2.800733 3.393763 2.675210 3.668206 1.358664 18 H 3.403610 4.021197 2.591556 4.385564 2.178686 19 C 2.849483 2.958645 2.915558 4.405182 2.304098 20 C 3.359325 3.777342 4.430387 2.883037 1.482756 21 O 3.095736 3.147780 3.950720 3.930970 2.298070 22 O 3.405010 3.207187 2.995461 5.522624 3.469434 23 O 4.217623 4.591600 5.542681 2.967296 2.438529 16 17 18 19 20 16 H 0.000000 17 C 2.176445 0.000000 18 H 2.656595 1.063978 0.000000 19 C 3.319847 1.479766 2.222831 0.000000 20 C 2.223511 2.303660 3.322699 2.291802 0.000000 21 O 3.288616 2.297309 3.290819 1.395365 1.392798 22 O 4.456756 2.437860 2.823793 1.191449 3.418114 23 O 2.821831 3.468007 4.458592 3.419309 1.191313 21 22 23 21 O 0.000000 22 O 2.270247 0.000000 23 O 2.269827 4.480407 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363658 0.790235 -0.533935 2 6 0 -1.246836 1.370993 0.313391 3 6 0 -1.288700 -1.360804 0.348776 4 6 0 -2.386033 -0.769768 -0.514647 5 1 0 -3.295212 1.157106 -0.115806 6 1 0 -2.310198 1.165149 -1.547356 7 1 0 -3.328795 -1.099358 -0.090093 8 1 0 -2.341695 -1.171733 -1.517943 9 6 0 -0.804508 0.715758 1.421342 10 1 0 -0.237444 1.239967 2.165183 11 6 0 -0.819875 -0.692104 1.435506 12 1 0 -0.260887 -1.213100 2.187679 13 1 0 -1.131967 -2.420516 0.272113 14 1 0 -1.075171 2.427585 0.223956 15 6 0 0.359872 0.681944 -1.093482 16 1 0 -0.061719 1.336540 -1.819268 17 6 0 0.356834 -0.676659 -1.105994 18 1 0 -0.086466 -1.319925 -1.828313 19 6 0 1.447023 -1.155753 -0.227551 20 6 0 1.464697 1.135947 -0.214956 21 8 0 2.001430 -0.015719 0.355543 22 8 0 1.846958 -2.253542 0.005819 23 8 0 1.878694 2.226706 0.026032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2338744 0.8946598 0.6723936 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3832831010 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610881905 A.U. after 10 cycles Convg = 0.5064D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018757 0.000004134 -0.000033184 2 6 0.006775457 0.001323049 -0.005099795 3 6 0.003525100 -0.002317448 -0.003512722 4 6 -0.000005509 -0.000005981 -0.000008319 5 1 -0.000004239 -0.000002485 0.000008031 6 1 0.000005042 0.000000458 0.000012182 7 1 0.000008001 0.000001957 0.000002659 8 1 0.000008706 0.000006006 -0.000003462 9 6 -0.000053493 -0.000056775 0.000007268 10 1 0.000001473 0.000007605 -0.000003091 11 6 0.000029668 -0.000046591 0.000051709 12 1 0.000006732 -0.000007991 -0.000001078 13 1 -0.000001182 0.000000154 -0.000008468 14 1 0.000001770 0.000000274 0.000037176 15 6 -0.006703273 -0.001291081 0.005142253 16 1 -0.000005029 0.000015580 -0.000030235 17 6 -0.003582138 0.002364895 0.003402884 18 1 -0.000001933 0.000021776 0.000017126 19 6 0.000002708 -0.000150053 0.000098267 20 6 -0.000048179 -0.000077950 -0.000004714 21 8 -0.000026248 0.000133049 -0.000056626 22 8 0.000041293 0.000067172 -0.000012479 23 8 0.000006516 0.000010248 -0.000005381 ------------------------------------------------------------------- Cartesian Forces: Max 0.006775457 RMS 0.001731780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005737367 RMS 0.000634800 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -6.46D-07 DEPred=-5.62D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.20D-02 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00121 0.00647 0.01052 0.01140 0.01398 Eigenvalues --- 0.01494 0.01592 0.01652 0.01927 0.01990 Eigenvalues --- 0.02297 0.02858 0.03313 0.04293 0.04384 Eigenvalues --- 0.04619 0.04996 0.05227 0.05526 0.06176 Eigenvalues --- 0.07092 0.07955 0.07990 0.08297 0.08748 Eigenvalues --- 0.09930 0.10529 0.10849 0.11268 0.12539 Eigenvalues --- 0.13292 0.14944 0.15504 0.15564 0.19053 Eigenvalues --- 0.20196 0.22728 0.24673 0.24982 0.25481 Eigenvalues --- 0.28493 0.28967 0.30594 0.31030 0.32041 Eigenvalues --- 0.32580 0.35527 0.35601 0.35630 0.35674 Eigenvalues --- 0.36248 0.36504 0.36791 0.36809 0.37159 Eigenvalues --- 0.45419 0.46043 0.49637 0.55327 1.08221 Eigenvalues --- 1.096751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.24996546D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16887 -0.12261 -0.07127 0.03011 -0.00510 Iteration 1 RMS(Cart)= 0.00080063 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86749 0.00000 0.00000 -0.00003 -0.00003 2.86746 R2 2.94851 0.00018 -0.00001 0.00000 -0.00001 2.94850 R3 2.05035 -0.00001 0.00000 -0.00001 -0.00001 2.05033 R4 2.04444 0.00001 0.00000 0.00003 0.00003 2.04446 R5 2.57207 0.00018 0.00010 -0.00008 0.00003 2.57210 R6 2.02990 -0.00097 0.00000 0.00001 0.00002 2.02991 R7 4.24057 0.00434 0.00000 0.00000 0.00000 4.24057 R8 4.61106 0.00213 -0.00022 -0.00029 -0.00051 4.61054 R9 2.86527 0.00015 -0.00001 0.00004 0.00003 2.86529 R10 2.56887 -0.00005 0.00003 -0.00039 -0.00037 2.56851 R11 2.02953 0.00000 -0.00001 0.00000 -0.00001 2.02952 R12 4.34727 0.00574 0.00000 0.00000 0.00000 4.34727 R13 2.05074 0.00000 0.00000 0.00001 0.00001 2.05076 R14 2.04418 -0.00001 0.00000 -0.00002 -0.00002 2.04416 R15 2.02620 0.00001 0.00000 0.00001 0.00001 2.02621 R16 2.66077 0.00018 0.00002 -0.00003 -0.00001 2.66076 R17 2.02621 0.00000 0.00000 -0.00001 -0.00001 2.02621 R18 4.94309 0.00196 0.00022 0.00003 0.00024 4.94333 R19 2.01147 -0.00082 0.00000 -0.00003 -0.00003 2.01144 R20 2.56750 -0.00030 0.00002 -0.00002 0.00000 2.56750 R21 2.80200 0.00005 0.00000 0.00004 0.00004 2.80204 R22 2.01063 0.00000 0.00000 -0.00001 -0.00001 2.01062 R23 2.79635 0.00000 0.00002 -0.00007 -0.00005 2.79630 R24 2.63686 0.00003 -0.00010 0.00016 0.00007 2.63692 R25 2.25151 -0.00007 0.00003 -0.00005 -0.00002 2.25149 R26 2.63201 -0.00010 0.00006 -0.00004 0.00002 2.63203 R27 2.25125 0.00001 -0.00001 -0.00001 -0.00002 2.25123 A1 1.96743 -0.00001 0.00001 -0.00006 -0.00005 1.96738 A2 1.86221 -0.00002 0.00001 0.00005 0.00006 1.86227 A3 1.93272 0.00004 -0.00002 0.00002 0.00000 1.93272 A4 1.89757 0.00004 0.00001 0.00000 0.00000 1.89758 A5 1.93774 -0.00003 0.00000 0.00004 0.00004 1.93779 A6 1.86110 0.00000 -0.00001 -0.00004 -0.00005 1.86105 A7 2.10539 -0.00016 0.00006 0.00002 0.00008 2.10547 A8 2.03487 0.00038 -0.00006 -0.00004 -0.00009 2.03477 A9 1.63020 0.00015 -0.00005 0.00013 0.00007 1.63027 A10 1.43439 0.00034 0.00008 0.00034 0.00042 1.43480 A11 2.08216 -0.00004 -0.00001 0.00004 0.00004 2.08220 A12 1.70100 0.00020 -0.00005 -0.00022 -0.00027 1.70073 A13 2.14937 -0.00023 -0.00005 -0.00023 -0.00028 2.14909 A14 1.43387 -0.00046 -0.00004 -0.00021 -0.00024 1.43363 A15 2.10957 -0.00018 -0.00006 -0.00006 -0.00013 2.10944 A16 2.03711 0.00006 0.00004 0.00005 0.00009 2.03720 A17 1.61245 0.00000 0.00003 0.00009 0.00012 1.61258 A18 2.08531 0.00010 0.00002 -0.00005 -0.00003 2.08528 A19 1.68359 0.00018 0.00007 0.00010 0.00017 1.68376 A20 1.71521 -0.00011 -0.00010 0.00000 -0.00010 1.71511 A21 1.96752 0.00015 0.00001 0.00001 0.00002 1.96754 A22 1.89753 -0.00007 0.00002 -0.00003 -0.00001 1.89752 A23 1.93850 -0.00003 -0.00002 -0.00004 -0.00006 1.93844 A24 1.86247 -0.00001 -0.00003 0.00005 0.00001 1.86248 A25 1.93226 -0.00007 -0.00001 0.00004 0.00003 1.93230 A26 1.86043 0.00002 0.00003 -0.00003 0.00000 1.86043 A27 2.09582 -0.00006 0.00001 -0.00008 -0.00007 2.09575 A28 2.07830 0.00013 0.00001 0.00009 0.00009 2.07839 A29 2.08018 -0.00008 0.00000 0.00004 0.00004 2.08022 A30 2.08011 0.00003 -0.00003 -0.00003 -0.00006 2.08005 A31 2.09622 -0.00003 0.00003 -0.00001 0.00003 2.09624 A32 2.07969 0.00001 -0.00001 0.00007 0.00006 2.07975 A33 1.88727 0.00006 -0.00010 -0.00009 -0.00018 1.88709 A34 1.63887 0.00026 0.00030 0.00033 0.00062 1.63949 A35 1.28254 -0.00046 -0.00024 -0.00034 -0.00058 1.28197 A36 2.30599 -0.00028 -0.00011 -0.00008 -0.00019 2.30580 A37 1.47669 0.00024 0.00044 0.00052 0.00096 1.47765 A38 2.22406 0.00024 -0.00002 0.00002 0.00001 2.22407 A39 2.10693 -0.00002 0.00002 0.00000 0.00001 2.10695 A40 1.88946 -0.00001 -0.00002 -0.00004 -0.00005 1.88941 A41 1.86832 -0.00059 0.00010 0.00005 0.00015 1.86847 A42 1.52226 0.00014 0.00008 0.00029 0.00037 1.52263 A43 1.62612 0.00038 -0.00026 -0.00029 -0.00056 1.62557 A44 2.22906 0.00005 0.00001 -0.00011 -0.00010 2.22895 A45 1.89298 0.00004 0.00001 0.00004 0.00005 1.89302 A46 2.11090 -0.00007 0.00001 0.00004 0.00005 2.11094 A47 1.85070 0.00001 0.00000 0.00002 0.00002 1.85073 A48 2.29413 0.00002 -0.00005 0.00006 0.00001 2.29414 A49 2.13835 -0.00003 0.00005 -0.00009 -0.00004 2.13831 A50 1.85110 0.00005 -0.00002 0.00008 0.00006 1.85116 A51 2.29047 -0.00003 0.00004 -0.00003 0.00001 2.29048 A52 2.14159 -0.00002 -0.00002 -0.00005 -0.00007 2.14153 A53 1.92974 -0.00008 0.00002 -0.00008 -0.00006 1.92968 D1 -0.53308 0.00004 0.00056 0.00057 0.00113 -0.53195 D2 2.97845 -0.00050 0.00058 0.00046 0.00104 2.97950 D3 1.22518 0.00035 0.00048 0.00039 0.00087 1.22605 D4 1.63232 -0.00006 0.00056 0.00051 0.00107 1.63339 D5 1.54861 0.00007 0.00058 0.00056 0.00114 1.54975 D6 -1.22304 -0.00047 0.00060 0.00046 0.00105 -1.22199 D7 -2.97631 0.00037 0.00049 0.00038 0.00088 -2.97543 D8 -2.56917 -0.00003 0.00058 0.00050 0.00108 -2.56809 D9 -2.71584 0.00007 0.00056 0.00055 0.00111 -2.71473 D10 0.79569 -0.00047 0.00058 0.00045 0.00103 0.79672 D11 -0.95758 0.00037 0.00048 0.00037 0.00085 -0.95673 D12 -0.55044 -0.00003 0.00057 0.00049 0.00106 -0.54938 D13 0.00208 -0.00004 -0.00073 -0.00069 -0.00142 0.00066 D14 2.06348 -0.00001 -0.00075 -0.00065 -0.00140 2.06208 D15 -2.17800 -0.00004 -0.00072 -0.00072 -0.00144 -2.17943 D16 -2.05897 -0.00003 -0.00075 -0.00072 -0.00146 -2.06044 D17 0.00243 0.00000 -0.00077 -0.00067 -0.00144 0.00098 D18 2.04414 -0.00003 -0.00073 -0.00074 -0.00148 2.04266 D19 2.18210 -0.00003 -0.00074 -0.00069 -0.00143 2.18067 D20 -2.03969 0.00000 -0.00077 -0.00064 -0.00141 -2.04110 D21 0.00203 -0.00003 -0.00073 -0.00071 -0.00145 0.00058 D22 -2.82848 -0.00002 -0.00003 0.00008 0.00004 -2.82844 D23 0.57102 0.00003 -0.00010 -0.00012 -0.00023 0.57079 D24 -0.06671 0.00062 -0.00006 0.00017 0.00010 -0.06660 D25 -2.95039 0.00067 -0.00013 -0.00003 -0.00017 -2.95056 D26 1.73625 -0.00029 0.00005 0.00005 0.00011 1.73636 D27 -1.14744 -0.00024 -0.00002 -0.00015 -0.00016 -1.14760 D28 1.68462 -0.00019 -0.00015 -0.00024 -0.00040 1.68423 D29 -1.19906 -0.00014 -0.00022 -0.00045 -0.00067 -1.19973 D30 -1.12624 0.00006 0.00043 0.00063 0.00106 -1.12518 D31 -3.05756 -0.00005 0.00036 0.00056 0.00092 -3.05664 D32 0.99438 -0.00004 0.00048 0.00064 0.00112 0.99550 D33 -0.93694 -0.00014 0.00040 0.00057 0.00097 -0.93596 D34 0.52479 0.00005 0.00058 0.00061 0.00119 0.52598 D35 -1.55707 0.00006 0.00057 0.00061 0.00118 -1.55589 D36 2.70826 0.00008 0.00056 0.00060 0.00116 2.70942 D37 -2.95687 -0.00001 0.00057 0.00040 0.00097 -2.95590 D38 1.24446 -0.00001 0.00056 0.00040 0.00096 1.24542 D39 -0.77340 0.00001 0.00055 0.00039 0.00094 -0.77246 D40 -1.20281 -0.00013 0.00048 0.00045 0.00093 -1.20188 D41 2.99851 -0.00012 0.00047 0.00045 0.00092 2.99944 D42 0.98066 -0.00011 0.00046 0.00044 0.00090 0.98156 D43 -0.55285 0.00000 -0.00011 -0.00021 -0.00032 -0.55317 D44 2.83904 -0.00003 -0.00009 -0.00035 -0.00044 2.83860 D45 2.93804 0.00008 -0.00010 -0.00001 -0.00011 2.93793 D46 0.04675 0.00005 -0.00008 -0.00015 -0.00023 0.04652 D47 1.13475 0.00008 -0.00003 -0.00005 -0.00009 1.13466 D48 -1.75654 0.00005 -0.00001 -0.00020 -0.00021 -1.75675 D49 1.14434 -0.00005 0.00041 0.00059 0.00100 1.14534 D50 -1.10251 -0.00004 0.00036 0.00060 0.00095 -1.10156 D51 3.07129 0.00003 0.00034 0.00054 0.00088 3.07217 D52 -0.97511 0.00012 0.00046 0.00063 0.00109 -0.97402 D53 3.06123 0.00012 0.00041 0.00063 0.00104 3.06227 D54 0.95185 0.00020 0.00039 0.00058 0.00097 0.95282 D55 -3.08918 0.00000 0.00044 0.00066 0.00110 -3.08808 D56 0.94716 0.00001 0.00039 0.00066 0.00105 0.94822 D57 -1.16222 0.00008 0.00037 0.00061 0.00098 -1.16124 D58 -0.01191 -0.00001 -0.00013 -0.00004 -0.00017 -0.01208 D59 2.88177 0.00002 -0.00014 0.00010 -0.00005 2.88173 D60 -2.89793 0.00004 -0.00020 -0.00022 -0.00042 -2.89835 D61 -0.00425 0.00007 -0.00021 -0.00008 -0.00030 -0.00455 D62 -0.01008 -0.00009 -0.00054 -0.00077 -0.00131 -0.01139 D63 1.73456 -0.00036 -0.00035 -0.00038 -0.00074 1.73383 D64 -1.74494 -0.00030 -0.00028 -0.00048 -0.00076 -1.74571 D65 0.00868 0.00003 -0.00081 -0.00112 -0.00193 0.00675 D66 1.75333 -0.00025 -0.00062 -0.00073 -0.00136 1.75197 D67 -1.72618 -0.00019 -0.00055 -0.00083 -0.00138 -1.72756 D68 -1.77316 0.00081 -0.00029 -0.00050 -0.00079 -1.77395 D69 -0.02852 0.00053 -0.00010 -0.00011 -0.00022 -0.02874 D70 2.77516 0.00060 -0.00003 -0.00021 -0.00024 2.77492 D71 1.74517 0.00023 -0.00025 -0.00045 -0.00070 1.74447 D72 -2.79337 -0.00005 -0.00006 -0.00006 -0.00013 -2.79350 D73 0.01030 0.00002 0.00001 -0.00016 -0.00015 0.01015 D74 1.83914 0.00022 -0.00005 0.00023 0.00018 1.83933 D75 -1.29546 0.00029 0.00007 0.00010 0.00016 -1.29529 D76 2.22597 -0.00016 -0.00002 0.00031 0.00029 2.22626 D77 -0.90863 -0.00009 0.00009 0.00018 0.00027 -0.90836 D78 -2.88512 -0.00055 -0.00001 0.00025 0.00023 -2.88489 D79 0.26346 -0.00048 0.00010 0.00011 0.00022 0.26368 D80 -0.09026 0.00005 -0.00006 0.00021 0.00015 -0.09011 D81 3.05832 0.00012 0.00006 0.00008 0.00013 3.05846 D82 -1.83182 0.00039 0.00005 0.00009 0.00014 -1.83168 D83 1.30809 0.00033 0.00006 -0.00019 -0.00013 1.30796 D84 0.07318 -0.00009 0.00005 0.00004 0.00010 0.07328 D85 -3.07010 -0.00015 0.00006 -0.00023 -0.00017 -3.07027 D86 2.90402 0.00000 0.00012 -0.00008 0.00004 2.90406 D87 -0.23926 -0.00006 0.00013 -0.00035 -0.00023 -0.23949 D88 -0.13346 0.00013 -0.00009 0.00010 0.00001 -0.13345 D89 3.00963 0.00018 -0.00010 0.00035 0.00024 3.00988 D90 0.13949 -0.00012 0.00010 -0.00019 -0.00009 0.13939 D91 -3.00835 -0.00018 -0.00001 -0.00007 -0.00008 -3.00843 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003063 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-1.310820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352953 0.372988 0.664336 2 6 0 1.423086 1.216029 -0.188376 3 6 0 0.845341 -1.451457 -0.315621 4 6 0 2.022209 -1.150102 0.591667 5 1 0 3.355759 0.530290 0.281138 6 1 0 2.354682 0.721410 1.688578 7 1 0 2.877940 -1.672932 0.176867 8 1 0 1.858700 -1.560002 1.579274 9 6 0 0.877043 0.709708 -1.327698 10 1 0 0.466438 1.369764 -2.066208 11 6 0 0.573049 -0.663715 -1.389275 12 1 0 -0.066786 -1.022648 -2.171220 13 1 0 0.450007 -2.449331 -0.278460 14 1 0 1.493112 2.281057 -0.067205 15 6 0 -0.339871 0.872129 1.156730 16 1 0 0.196875 1.394022 1.913367 17 6 0 -0.644457 -0.451552 1.124131 18 1 0 -0.379692 -1.197964 1.834633 19 6 0 -1.788133 -0.646754 0.205697 20 6 0 -1.286765 1.588635 0.268676 21 8 0 -2.052858 0.604749 -0.351798 22 8 0 -2.418681 -1.618438 -0.073171 23 8 0 -1.436024 2.750988 0.054535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517395 0.000000 3 C 2.561604 2.732300 0.000000 4 C 1.560281 2.562418 1.516247 0.000000 5 H 1.084990 2.103784 3.253559 2.167602 0.000000 6 H 1.081883 2.153015 3.319078 2.194609 1.737691 7 H 2.167724 3.255165 2.103106 1.085213 2.256850 8 H 2.194960 3.319743 2.151582 1.081721 2.880219 9 C 2.501978 1.361094 2.386617 2.907621 2.960503 10 H 3.465310 2.113070 3.341768 3.979252 3.816140 11 C 2.908630 2.387081 1.359196 2.502153 3.458237 12 H 3.980367 3.341117 2.111658 3.466077 4.487704 13 H 3.532076 3.793397 1.073975 2.217418 4.199368 14 H 2.217027 1.074184 3.796443 3.533682 2.579919 15 C 2.782606 2.244013 2.995262 3.160401 3.813292 16 H 2.692816 2.439795 3.672280 3.398720 3.659064 17 C 3.142570 2.962809 2.300476 2.807596 4.204329 18 H 3.362266 3.629040 2.487680 2.704881 4.399296 19 C 4.289385 3.733253 2.802589 3.862776 5.277381 20 C 3.857706 2.773270 3.758914 4.307472 4.761647 21 O 4.527407 3.533066 3.553709 4.536055 5.446034 22 O 5.222853 4.775631 3.277270 4.514737 6.171444 23 O 4.514764 3.254169 4.796060 5.240839 5.286212 6 7 8 9 10 6 H 0.000000 7 H 2.879574 0.000000 8 H 2.337261 1.737339 0.000000 9 C 3.358791 3.456050 3.816506 0.000000 10 H 4.252558 4.483830 4.879699 1.072225 0.000000 11 C 3.816538 2.963755 3.356860 1.408011 2.145843 12 H 4.878861 3.822014 4.249994 2.145554 2.453363 13 H 4.189347 2.589397 2.495295 3.356009 4.216848 14 H 2.501515 4.196588 4.195031 2.106542 2.424980 15 C 2.750672 4.218030 3.305680 2.771217 3.359331 16 H 2.271358 4.428290 3.405810 3.381629 3.988768 17 C 3.269446 3.846603 2.775177 3.110459 3.837910 18 H 3.343969 3.685912 2.281815 3.901145 4.746127 19 C 4.608007 4.777668 4.002516 3.360723 3.782987 20 C 4.003541 5.290654 4.639562 2.828956 2.928022 21 O 4.858308 5.457113 4.869853 3.089938 3.141863 22 O 5.600326 5.302799 4.585845 4.225625 4.607110 23 O 4.599863 6.180318 5.636016 3.380484 3.166180 11 12 13 14 15 11 C 0.000000 12 H 1.072222 0.000000 13 H 2.106532 2.425910 0.000000 14 H 3.356496 4.215997 4.848637 0.000000 15 C 3.110366 3.839271 3.703481 2.615898 0.000000 16 H 3.909377 4.753279 4.431653 2.527791 1.064410 17 C 2.800811 3.393994 2.675114 3.668193 1.358664 18 H 3.403926 4.021878 2.592196 4.384971 2.178629 19 C 2.849456 2.958727 2.914269 4.406033 2.304113 20 C 3.358689 3.776273 4.429549 2.884439 1.482778 21 O 3.095277 3.146935 3.949318 3.932544 2.298146 22 O 3.405007 3.207520 2.993642 5.523426 3.469443 23 O 4.216771 4.590112 5.541780 2.969090 2.438545 16 17 18 19 20 16 H 0.000000 17 C 2.176437 0.000000 18 H 2.656505 1.063975 0.000000 19 C 3.319814 1.479737 2.222830 0.000000 20 C 2.223527 2.303634 3.322670 2.291789 0.000000 21 O 3.288651 2.297332 3.290857 1.395399 1.392809 22 O 4.456723 2.437832 2.823825 1.191439 3.418100 23 O 2.821875 3.467980 4.458566 3.419281 1.191302 21 22 23 21 O 0.000000 22 O 2.270247 0.000000 23 O 2.269787 4.480381 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363682 0.789669 -0.534834 2 6 0 -1.247332 1.371357 0.312450 3 6 0 -1.288176 -1.360383 0.349687 4 6 0 -2.386165 -0.770305 -0.513583 5 1 0 -3.295480 1.157125 -0.117781 6 1 0 -2.309569 1.163342 -1.548694 7 1 0 -3.328624 -1.099283 -0.087871 8 1 0 -2.342685 -1.173462 -1.516426 9 6 0 -0.804776 0.716883 1.420776 10 1 0 -0.238156 1.241838 2.164436 11 6 0 -0.819541 -0.690970 1.435818 12 1 0 -0.260338 -1.211309 2.188280 13 1 0 -1.130922 -2.420054 0.273584 14 1 0 -1.076231 2.428005 0.222487 15 6 0 0.360152 0.682149 -1.093460 16 1 0 -0.061075 1.336933 -1.819265 17 6 0 0.356605 -0.676452 -1.106034 18 1 0 -0.087017 -1.319430 -1.828407 19 6 0 1.446659 -1.156049 -0.227745 20 6 0 1.465130 1.135629 -0.214819 21 8 0 2.001537 -0.016285 0.355512 22 8 0 1.846077 -2.254016 0.005629 23 8 0 1.879494 2.226192 0.026375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339180 0.8946520 0.6723854 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3861597461 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610882051 A.U. after 8 cycles Convg = 0.8728D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010464 0.000001161 -0.000018634 2 6 0.006757041 0.001319376 -0.005117015 3 6 0.003590919 -0.002446974 -0.003374679 4 6 -0.000008090 -0.000005042 0.000010600 5 1 -0.000002319 -0.000001372 0.000003119 6 1 0.000002388 -0.000002843 0.000006958 7 1 -0.000001880 0.000000138 -0.000002142 8 1 0.000003583 0.000003390 0.000002918 9 6 -0.000018376 -0.000016812 -0.000024794 10 1 -0.000007932 0.000005156 0.000003068 11 6 -0.000011500 0.000059342 -0.000080611 12 1 -0.000003557 0.000006448 -0.000002686 13 1 0.000006994 -0.000006386 0.000001679 14 1 -0.000007281 -0.000003584 0.000029941 15 6 -0.006710956 -0.001313718 0.005131336 16 1 0.000001365 0.000023421 -0.000022822 17 6 -0.003596012 0.002378172 0.003426549 18 1 0.000001482 0.000011090 0.000012077 19 6 0.000013828 -0.000132409 0.000062214 20 6 -0.000053262 -0.000077570 -0.000023328 21 8 0.000001360 0.000121994 -0.000021311 22 8 0.000019010 0.000048480 -0.000002461 23 8 0.000012732 0.000028542 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.006757041 RMS 0.001733470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005739475 RMS 0.000635059 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -1.46D-07 DEPred=-1.31D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.42D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.00611 0.01078 0.01141 0.01371 Eigenvalues --- 0.01487 0.01564 0.01664 0.01925 0.01992 Eigenvalues --- 0.02277 0.02833 0.03321 0.04288 0.04346 Eigenvalues --- 0.04589 0.04968 0.05225 0.05528 0.06178 Eigenvalues --- 0.07086 0.07967 0.07996 0.08284 0.08727 Eigenvalues --- 0.09787 0.10568 0.10847 0.11265 0.12532 Eigenvalues --- 0.12952 0.14946 0.15469 0.15540 0.19172 Eigenvalues --- 0.20234 0.22725 0.24635 0.24946 0.25508 Eigenvalues --- 0.28927 0.29935 0.31017 0.32016 0.32437 Eigenvalues --- 0.35514 0.35539 0.35618 0.35645 0.35937 Eigenvalues --- 0.36450 0.36787 0.36800 0.36908 0.39939 Eigenvalues --- 0.45229 0.45529 0.51965 0.55592 1.08455 Eigenvalues --- 1.087771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.22692671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03526 0.21208 -0.48847 0.21041 0.03073 Iteration 1 RMS(Cart)= 0.00048821 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86746 0.00002 0.00003 -0.00004 -0.00001 2.86745 R2 2.94850 0.00019 -0.00004 0.00005 0.00001 2.94851 R3 2.05033 0.00000 -0.00001 0.00000 -0.00001 2.05032 R4 2.04446 0.00001 0.00000 0.00002 0.00002 2.04449 R5 2.57210 0.00017 0.00007 0.00005 0.00012 2.57221 R6 2.02991 -0.00098 0.00000 0.00000 0.00000 2.02991 R7 4.24057 0.00435 0.00000 0.00000 0.00000 4.24057 R8 4.61054 0.00213 -0.00005 -0.00038 -0.00044 4.61011 R9 2.86529 0.00013 0.00000 0.00000 0.00000 2.86530 R10 2.56851 0.00014 0.00010 0.00008 0.00017 2.56868 R11 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R12 4.34727 0.00574 0.00000 0.00000 0.00000 4.34727 R13 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R14 2.04416 0.00000 -0.00001 0.00000 -0.00001 2.04415 R15 2.02621 0.00000 0.00001 0.00001 0.00001 2.02622 R16 2.66076 0.00018 -0.00001 -0.00001 -0.00002 2.66073 R17 2.02621 0.00000 0.00000 -0.00001 0.00000 2.02621 R18 4.94333 0.00196 0.00019 -0.00023 -0.00005 4.94328 R19 2.01144 -0.00082 -0.00001 0.00000 -0.00001 2.01143 R20 2.56750 -0.00029 0.00007 -0.00001 0.00006 2.56756 R21 2.80204 0.00004 0.00003 -0.00001 0.00002 2.80206 R22 2.01062 0.00000 -0.00001 0.00001 0.00000 2.01062 R23 2.79630 0.00000 0.00000 -0.00007 -0.00007 2.79623 R24 2.63692 0.00002 -0.00003 0.00018 0.00016 2.63708 R25 2.25149 -0.00005 0.00000 -0.00004 -0.00003 2.25146 R26 2.63203 -0.00011 0.00004 -0.00012 -0.00009 2.63194 R27 2.25123 0.00003 -0.00001 0.00002 0.00001 2.25125 A1 1.96738 0.00001 0.00001 -0.00001 0.00000 1.96738 A2 1.86227 -0.00003 0.00003 0.00000 0.00003 1.86230 A3 1.93272 0.00003 0.00002 -0.00002 -0.00001 1.93271 A4 1.89758 0.00004 -0.00002 0.00004 0.00002 1.89760 A5 1.93779 -0.00005 -0.00002 0.00000 -0.00002 1.93777 A6 1.86105 0.00000 -0.00002 -0.00001 -0.00003 1.86102 A7 2.10547 -0.00014 0.00005 0.00003 0.00008 2.10555 A8 2.03477 0.00038 -0.00006 0.00000 -0.00006 2.03472 A9 1.63027 0.00013 0.00002 0.00007 0.00009 1.63037 A10 1.43480 0.00031 0.00014 0.00020 0.00034 1.43514 A11 2.08220 -0.00006 -0.00001 0.00004 0.00003 2.08222 A12 1.70073 0.00022 -0.00008 -0.00011 -0.00019 1.70054 A13 2.14909 -0.00021 -0.00009 -0.00010 -0.00019 2.14890 A14 1.43363 -0.00045 -0.00002 -0.00028 -0.00030 1.43332 A15 2.10944 -0.00019 -0.00006 0.00000 -0.00007 2.10938 A16 2.03720 0.00006 0.00001 0.00000 0.00001 2.03721 A17 1.61258 0.00000 0.00007 -0.00005 0.00002 1.61260 A18 2.08528 0.00011 0.00002 0.00001 0.00003 2.08531 A19 1.68376 0.00017 0.00007 0.00001 0.00007 1.68384 A20 1.71511 -0.00011 -0.00004 0.00002 -0.00002 1.71509 A21 1.96754 0.00014 0.00000 0.00002 0.00002 1.96755 A22 1.89752 -0.00007 -0.00003 0.00004 0.00001 1.89754 A23 1.93844 -0.00002 -0.00002 -0.00002 -0.00004 1.93840 A24 1.86248 -0.00001 -0.00001 -0.00004 -0.00004 1.86244 A25 1.93230 -0.00007 0.00004 0.00000 0.00004 1.93234 A26 1.86043 0.00002 0.00002 -0.00001 0.00001 1.86044 A27 2.09575 -0.00006 -0.00001 -0.00004 -0.00005 2.09570 A28 2.07839 0.00013 0.00001 0.00001 0.00001 2.07841 A29 2.08022 -0.00008 0.00002 -0.00002 0.00001 2.08022 A30 2.08005 0.00001 -0.00004 0.00000 -0.00004 2.08001 A31 2.09624 -0.00001 0.00002 0.00003 0.00005 2.09629 A32 2.07975 0.00000 -0.00001 -0.00001 -0.00003 2.07972 A33 1.88709 0.00007 -0.00008 0.00003 -0.00005 1.88704 A34 1.63949 0.00025 0.00026 0.00014 0.00040 1.63989 A35 1.28197 -0.00047 -0.00013 -0.00034 -0.00047 1.28150 A36 2.30580 -0.00027 -0.00010 0.00007 -0.00003 2.30577 A37 1.47765 0.00023 0.00039 0.00023 0.00062 1.47827 A38 2.22407 0.00023 -0.00005 0.00009 0.00004 2.22411 A39 2.10695 -0.00003 0.00003 -0.00006 -0.00003 2.10692 A40 1.88941 0.00001 -0.00003 -0.00001 -0.00003 1.88937 A41 1.86847 -0.00059 0.00006 -0.00002 0.00004 1.86851 A42 1.52263 0.00014 0.00017 0.00011 0.00028 1.52291 A43 1.62557 0.00039 -0.00016 -0.00011 -0.00028 1.62529 A44 2.22895 0.00005 -0.00005 -0.00007 -0.00012 2.22883 A45 1.89302 0.00004 -0.00001 0.00002 0.00002 1.89304 A46 2.11094 -0.00007 0.00002 0.00005 0.00007 2.11101 A47 1.85073 0.00000 0.00003 -0.00003 0.00000 1.85072 A48 2.29414 0.00002 -0.00005 0.00012 0.00007 2.29422 A49 2.13831 -0.00002 0.00002 -0.00009 -0.00007 2.13824 A50 1.85116 0.00003 0.00002 0.00004 0.00006 1.85122 A51 2.29048 -0.00003 0.00001 -0.00008 -0.00007 2.29040 A52 2.14153 0.00000 -0.00002 0.00004 0.00001 2.14154 A53 1.92968 -0.00006 -0.00001 -0.00003 -0.00004 1.92964 D1 -0.53195 0.00003 0.00039 0.00009 0.00049 -0.53147 D2 2.97950 -0.00050 0.00045 -0.00011 0.00034 2.97984 D3 1.22605 0.00035 0.00032 0.00001 0.00033 1.22638 D4 1.63339 -0.00006 0.00038 0.00011 0.00049 1.63388 D5 1.54975 0.00006 0.00039 0.00014 0.00053 1.55028 D6 -1.22199 -0.00047 0.00045 -0.00006 0.00039 -1.22160 D7 -2.97543 0.00038 0.00032 0.00005 0.00038 -2.97505 D8 -2.56809 -0.00003 0.00038 0.00015 0.00053 -2.56756 D9 -2.71473 0.00006 0.00040 0.00012 0.00051 -2.71422 D10 0.79672 -0.00047 0.00045 -0.00009 0.00037 0.79709 D11 -0.95673 0.00038 0.00033 0.00003 0.00036 -0.95637 D12 -0.54938 -0.00003 0.00039 0.00013 0.00052 -0.54887 D13 0.00066 -0.00004 -0.00052 -0.00011 -0.00064 0.00002 D14 2.06208 -0.00001 -0.00055 -0.00012 -0.00067 2.06140 D15 -2.17943 -0.00004 -0.00056 -0.00011 -0.00067 -2.18011 D16 -2.06044 -0.00003 -0.00055 -0.00013 -0.00069 -2.06112 D17 0.00098 0.00000 -0.00058 -0.00014 -0.00072 0.00026 D18 2.04266 -0.00003 -0.00059 -0.00013 -0.00072 2.04194 D19 2.18067 -0.00003 -0.00050 -0.00015 -0.00066 2.18001 D20 -2.04110 0.00000 -0.00053 -0.00016 -0.00069 -2.04179 D21 0.00058 -0.00003 -0.00054 -0.00015 -0.00069 -0.00011 D22 -2.82844 -0.00002 -0.00002 -0.00018 -0.00019 -2.82863 D23 0.57079 0.00003 -0.00012 0.00003 -0.00009 0.57070 D24 -0.06660 0.00061 -0.00009 0.00003 -0.00006 -0.06667 D25 -2.95056 0.00067 -0.00019 0.00024 0.00005 -2.95051 D26 1.73636 -0.00028 -0.00001 -0.00019 -0.00020 1.73616 D27 -1.14760 -0.00023 -0.00011 0.00002 -0.00009 -1.14769 D28 1.68423 -0.00020 -0.00019 -0.00040 -0.00059 1.68364 D29 -1.19973 -0.00015 -0.00029 -0.00019 -0.00048 -1.20021 D30 -1.12518 0.00006 0.00039 0.00035 0.00074 -1.12444 D31 -3.05664 -0.00005 0.00034 0.00030 0.00064 -3.05601 D32 0.99550 -0.00002 0.00043 0.00038 0.00081 0.99630 D33 -0.93596 -0.00013 0.00038 0.00033 0.00070 -0.93526 D34 0.52598 0.00004 0.00046 0.00002 0.00048 0.52646 D35 -1.55589 0.00005 0.00051 -0.00002 0.00048 -1.55541 D36 2.70942 0.00007 0.00047 0.00001 0.00047 2.70989 D37 -2.95590 -0.00001 0.00036 0.00004 0.00041 -2.95549 D38 1.24542 -0.00001 0.00040 0.00000 0.00041 1.24583 D39 -0.77246 0.00001 0.00037 0.00003 0.00040 -0.77206 D40 -1.20188 -0.00013 0.00035 0.00004 0.00039 -1.20149 D41 2.99944 -0.00012 0.00039 0.00000 0.00039 2.99983 D42 0.98156 -0.00010 0.00035 0.00003 0.00038 0.98194 D43 -0.55317 0.00001 -0.00019 0.00012 -0.00007 -0.55323 D44 2.83860 -0.00002 -0.00006 0.00008 0.00002 2.83862 D45 2.93793 0.00008 -0.00008 0.00009 0.00001 2.93795 D46 0.04652 0.00005 0.00005 0.00005 0.00010 0.04662 D47 1.13466 0.00008 -0.00008 0.00006 -0.00001 1.13465 D48 -1.75675 0.00005 0.00005 0.00002 0.00007 -1.75668 D49 1.14534 -0.00005 0.00034 0.00033 0.00066 1.14600 D50 -1.10156 -0.00004 0.00031 0.00037 0.00068 -1.10087 D51 3.07217 0.00003 0.00028 0.00031 0.00059 3.07276 D52 -0.97402 0.00013 0.00038 0.00034 0.00072 -0.97330 D53 3.06227 0.00013 0.00036 0.00038 0.00074 3.06301 D54 0.95282 0.00020 0.00033 0.00032 0.00065 0.95346 D55 -3.08808 0.00000 0.00036 0.00032 0.00068 -3.08740 D56 0.94822 0.00000 0.00034 0.00036 0.00069 0.94891 D57 -1.16124 0.00007 0.00031 0.00030 0.00061 -1.16064 D58 -0.01208 -0.00001 0.00001 -0.00013 -0.00012 -0.01220 D59 2.88173 0.00001 -0.00011 -0.00008 -0.00020 2.88153 D60 -2.89835 0.00004 -0.00009 0.00008 -0.00001 -2.89836 D61 -0.00455 0.00007 -0.00021 0.00013 -0.00008 -0.00463 D62 -0.01139 -0.00007 -0.00044 -0.00040 -0.00084 -0.01223 D63 1.73383 -0.00036 -0.00018 -0.00030 -0.00049 1.73334 D64 -1.74571 -0.00029 -0.00028 -0.00027 -0.00056 -1.74626 D65 0.00675 0.00004 -0.00068 -0.00059 -0.00127 0.00548 D66 1.75197 -0.00025 -0.00042 -0.00050 -0.00092 1.75106 D67 -1.72756 -0.00018 -0.00052 -0.00047 -0.00099 -1.72855 D68 -1.77395 0.00082 -0.00031 -0.00019 -0.00051 -1.77446 D69 -0.02874 0.00053 -0.00006 -0.00009 -0.00015 -0.02889 D70 2.77492 0.00060 -0.00016 -0.00007 -0.00022 2.77469 D71 1.74447 0.00024 -0.00020 -0.00023 -0.00043 1.74404 D72 -2.79350 -0.00005 0.00006 -0.00014 -0.00007 -2.79357 D73 0.01015 0.00002 -0.00004 -0.00011 -0.00014 0.01001 D74 1.83933 0.00023 0.00003 0.00018 0.00021 1.83954 D75 -1.29529 0.00029 0.00011 0.00018 0.00029 -1.29500 D76 2.22626 -0.00015 0.00006 0.00024 0.00031 2.22656 D77 -0.90836 -0.00008 0.00014 0.00025 0.00038 -0.90797 D78 -2.88489 -0.00055 0.00016 0.00001 0.00017 -2.88472 D79 0.26368 -0.00048 0.00024 0.00001 0.00025 0.26393 D80 -0.09011 0.00005 0.00003 0.00009 0.00012 -0.08999 D81 3.05846 0.00012 0.00011 0.00009 0.00020 3.05866 D82 -1.83168 0.00039 0.00003 0.00014 0.00016 -1.83151 D83 1.30796 0.00034 -0.00011 0.00017 0.00006 1.30802 D84 0.07328 -0.00009 0.00003 0.00008 0.00011 0.07339 D85 -3.07027 -0.00014 -0.00010 0.00011 0.00000 -3.07027 D86 2.90406 0.00000 -0.00007 0.00007 0.00000 2.90406 D87 -0.23949 -0.00005 -0.00021 0.00010 -0.00011 -0.23959 D88 -0.13345 0.00013 -0.00001 -0.00002 -0.00003 -0.13348 D89 3.00988 0.00018 0.00011 -0.00004 0.00007 3.00995 D90 0.13939 -0.00012 -0.00001 -0.00004 -0.00005 0.13934 D91 -3.00843 -0.00018 -0.00008 -0.00004 -0.00012 -3.00856 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002072 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-7.086469D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352948 0.372725 0.664623 2 6 0 1.423418 1.216040 -0.188175 3 6 0 0.845114 -1.451341 -0.315751 4 6 0 2.022204 -1.150343 0.591370 5 1 0 3.355910 0.530140 0.281897 6 1 0 2.354279 0.720827 1.688987 7 1 0 2.877819 -1.672989 0.176095 8 1 0 1.858991 -1.560646 1.578854 9 6 0 0.877269 0.709956 -1.327625 10 1 0 0.466788 1.370231 -2.066017 11 6 0 0.572914 -0.663367 -1.389373 12 1 0 -0.067128 -1.021986 -2.171293 13 1 0 0.449561 -2.449132 -0.278642 14 1 0 1.493689 2.281034 -0.066850 15 6 0 -0.339977 0.872484 1.156444 16 1 0 0.196597 1.394839 1.912875 17 6 0 -0.644258 -0.451312 1.124354 18 1 0 -0.379190 -1.197315 1.835172 19 6 0 -1.788006 -0.647130 0.206199 20 6 0 -1.287086 1.588389 0.268121 21 8 0 -2.053058 0.604152 -0.351842 22 8 0 -2.418393 -1.619014 -0.072264 23 8 0 -1.436474 2.750632 0.053438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517390 0.000000 3 C 2.561624 2.732332 0.000000 4 C 1.560286 2.562422 1.516249 0.000000 5 H 1.084985 2.103796 3.253852 2.167618 0.000000 6 H 1.081896 2.153016 3.318866 2.194610 1.737679 7 H 2.167740 3.254914 2.103076 1.085214 2.256888 8 H 2.194934 3.319955 2.151610 1.081718 2.879974 9 C 2.502080 1.361156 2.386657 2.907599 2.960838 10 H 3.465402 2.113103 3.341831 3.979236 3.816475 11 C 2.908764 2.387133 1.359287 2.502185 3.458710 12 H 3.980503 3.341144 2.111768 3.466135 4.488255 13 H 3.532068 3.793424 1.073976 2.217427 4.199658 14 H 2.216984 1.074183 3.796475 3.533684 2.579752 15 C 2.782713 2.244013 2.995324 3.160860 3.813347 16 H 2.693084 2.439564 3.672614 3.399583 3.659106 17 C 3.142234 2.962782 2.300476 2.807621 4.204085 18 H 3.361516 3.628721 2.487955 2.704801 4.398607 19 C 4.289261 3.733655 2.802233 3.862549 5.277459 20 C 3.858096 2.773748 3.758610 4.307731 4.762090 21 O 4.527654 3.533706 3.553274 4.536041 5.446471 22 O 5.222617 4.776032 3.276871 4.514307 6.171457 23 O 4.515275 3.254586 4.795678 5.241129 5.286750 6 7 8 9 10 6 H 0.000000 7 H 2.879808 0.000000 8 H 2.337211 1.737344 0.000000 9 C 3.358813 3.455691 3.816678 0.000000 10 H 4.252576 4.483450 4.879893 1.072231 0.000000 11 C 3.816485 2.963548 3.357005 1.407999 2.145841 12 H 4.878768 3.821877 4.250140 2.145526 2.453335 13 H 4.189052 2.589521 2.495234 3.356059 4.216935 14 H 2.501564 4.196324 4.195270 2.106612 2.425027 15 C 2.750567 4.218380 3.306662 2.771047 3.358999 16 H 2.271565 4.429100 3.407347 3.381304 3.988131 17 C 3.268631 3.846650 2.775508 3.110593 3.838087 18 H 3.342528 3.686043 2.281921 3.901238 4.746288 19 C 4.607439 4.777365 4.002410 3.361248 3.783756 20 C 4.003882 5.290699 4.640285 2.828866 2.927775 21 O 4.858315 5.456889 4.870120 3.090334 3.142435 22 O 5.599577 5.302307 4.585370 4.226278 4.608136 23 O 4.600537 6.180339 5.636852 3.380103 3.165439 11 12 13 14 15 11 C 0.000000 12 H 1.072222 0.000000 13 H 2.106631 2.426075 0.000000 14 H 3.356544 4.216013 4.848662 0.000000 15 C 3.110208 3.838918 3.703509 2.615873 0.000000 16 H 3.909306 4.753001 4.432026 2.527272 1.064404 17 C 2.800946 3.394117 2.675093 3.668174 1.358696 18 H 3.404305 4.022422 2.592698 4.384550 2.178596 19 C 2.849571 2.958784 2.913587 4.406612 2.304123 20 C 3.358168 3.775327 4.429048 2.885251 1.482786 21 O 3.094964 3.146210 3.948544 3.933519 2.298168 22 O 3.405284 3.207930 2.992800 5.524020 3.469453 23 O 4.216009 4.588810 5.541205 2.969991 2.438518 16 17 18 19 20 16 H 0.000000 17 C 2.176483 0.000000 18 H 2.656470 1.063975 0.000000 19 C 3.319794 1.479701 2.222841 0.000000 20 C 2.223510 2.303638 3.322661 2.291790 0.000000 21 O 3.288629 2.297363 3.290919 1.395482 1.392763 22 O 4.456710 2.437823 2.823914 1.191423 3.418063 23 O 2.821809 3.467985 4.458555 3.419313 1.191308 21 22 23 21 O 0.000000 22 O 2.270265 0.000000 23 O 2.269759 4.480377 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363869 0.788972 -0.535408 2 6 0 -1.247839 1.371512 0.311704 3 6 0 -1.287724 -1.360254 0.350400 4 6 0 -2.386113 -0.770993 -0.512921 5 1 0 -3.295844 1.156633 -0.118947 6 1 0 -2.309525 1.161831 -1.549569 7 1 0 -3.328348 -1.099789 -0.086569 8 1 0 -2.342982 -1.174892 -1.515477 9 6 0 -0.805000 0.717765 1.420421 10 1 0 -0.238506 1.243356 2.163737 11 6 0 -0.819189 -0.690074 1.436215 12 1 0 -0.259618 -1.209760 2.188855 13 1 0 -1.130090 -2.419904 0.274784 14 1 0 -1.077140 2.428172 0.221147 15 6 0 0.360217 0.682162 -1.093481 16 1 0 -0.060847 1.336988 -1.819335 17 6 0 0.356526 -0.676471 -1.105990 18 1 0 -0.087235 -1.319336 -1.828378 19 6 0 1.446595 -1.156156 -0.227830 20 6 0 1.465234 1.135522 -0.214815 21 8 0 2.001611 -0.016377 0.355465 22 8 0 1.845964 -2.254113 0.005586 23 8 0 1.879564 2.226090 0.026446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339150 0.8946335 0.6723743 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3801870345 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610882134 A.U. after 8 cycles Convg = 0.7023D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003629 -0.000000904 -0.000012571 2 6 0.006714436 0.001298688 -0.005141200 3 6 0.003569436 -0.002394289 -0.003428974 4 6 -0.000003005 -0.000002470 0.000001219 5 1 0.000001030 -0.000003273 -0.000000046 6 1 -0.000000531 -0.000001803 -0.000000162 7 1 0.000000962 0.000001888 -0.000000438 8 1 -0.000000484 0.000000309 0.000001116 9 6 -0.000003269 -0.000004193 0.000015703 10 1 -0.000001267 0.000002747 0.000003645 11 6 0.000006684 0.000019084 -0.000009738 12 1 0.000001611 -0.000000670 -0.000001738 13 1 0.000004382 -0.000002881 -0.000001480 14 1 -0.000008505 -0.000001403 0.000021277 15 6 -0.006706388 -0.001335226 0.005120156 16 1 0.000002936 0.000021750 -0.000014279 17 6 -0.003579588 0.002403834 0.003436024 18 1 -0.000001791 0.000002418 0.000005349 19 6 0.000012186 -0.000088626 0.000032385 20 6 -0.000034642 -0.000053333 -0.000029592 21 8 0.000009885 0.000083484 0.000000381 22 8 0.000004812 0.000025159 0.000000003 23 8 0.000007483 0.000029710 0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.006714436 RMS 0.001731344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005731335 RMS 0.000633602 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -8.27D-08 DEPred=-7.09D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.74D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 0 1 1 0 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00117 0.00582 0.01098 0.01142 0.01303 Eigenvalues --- 0.01483 0.01526 0.01668 0.01950 0.02024 Eigenvalues --- 0.02157 0.02764 0.03240 0.04294 0.04411 Eigenvalues --- 0.04583 0.04983 0.05217 0.05529 0.06108 Eigenvalues --- 0.07087 0.07956 0.08016 0.08302 0.08730 Eigenvalues --- 0.09349 0.10327 0.10833 0.11252 0.12318 Eigenvalues --- 0.12812 0.14992 0.15397 0.15534 0.19179 Eigenvalues --- 0.20453 0.22904 0.23641 0.24828 0.25607 Eigenvalues --- 0.29120 0.30115 0.31036 0.31946 0.32410 Eigenvalues --- 0.35526 0.35529 0.35619 0.35653 0.35963 Eigenvalues --- 0.36448 0.36788 0.36811 0.36930 0.39608 Eigenvalues --- 0.44451 0.45977 0.50235 0.55889 1.06880 Eigenvalues --- 1.087991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.18942673D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70906 -0.58960 -0.31500 0.23766 -0.04213 Iteration 1 RMS(Cart)= 0.00017751 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86745 0.00001 -0.00002 0.00000 -0.00002 2.86744 R2 2.94851 0.00018 0.00003 -0.00005 -0.00002 2.94849 R3 2.05032 0.00000 -0.00001 0.00001 0.00000 2.05032 R4 2.04449 0.00000 0.00002 -0.00001 0.00001 2.04450 R5 2.57221 0.00013 0.00006 -0.00010 -0.00003 2.57218 R6 2.02991 -0.00097 0.00000 0.00000 0.00000 2.02991 R7 4.24057 0.00434 0.00000 0.00000 0.00000 4.24057 R8 4.61011 0.00213 -0.00016 -0.00031 -0.00047 4.60964 R9 2.86530 0.00013 0.00001 -0.00005 -0.00004 2.86526 R10 2.56868 0.00006 0.00003 0.00001 0.00004 2.56872 R11 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R12 4.34727 0.00573 0.00000 0.00000 0.00000 4.34727 R13 2.05076 0.00000 0.00000 0.00000 0.00000 2.05076 R14 2.04415 0.00000 -0.00001 0.00001 0.00000 2.04415 R15 2.02622 0.00000 0.00001 0.00000 0.00000 2.02623 R16 2.66073 0.00018 -0.00003 0.00001 -0.00002 2.66071 R17 2.02621 0.00000 0.00000 0.00000 0.00000 2.02621 R18 4.94328 0.00196 -0.00022 -0.00015 -0.00038 4.94291 R19 2.01143 -0.00081 -0.00001 0.00001 0.00000 2.01143 R20 2.56756 -0.00031 0.00002 -0.00006 -0.00003 2.56753 R21 2.80206 0.00004 0.00001 0.00001 0.00003 2.80209 R22 2.01062 0.00000 0.00000 0.00000 0.00000 2.01063 R23 2.79623 0.00001 -0.00007 -0.00001 -0.00007 2.79616 R24 2.63708 -0.00001 0.00020 0.00007 0.00027 2.63735 R25 2.25146 -0.00002 -0.00005 0.00001 -0.00005 2.25142 R26 2.63194 -0.00011 -0.00011 -0.00007 -0.00018 2.63177 R27 2.25125 0.00003 0.00002 0.00003 0.00004 2.25129 A1 1.96738 0.00001 -0.00001 0.00003 0.00002 1.96740 A2 1.86230 -0.00003 0.00001 0.00003 0.00004 1.86234 A3 1.93271 0.00003 0.00000 -0.00002 -0.00001 1.93270 A4 1.89760 0.00003 0.00002 -0.00004 -0.00001 1.89758 A5 1.93777 -0.00004 -0.00001 -0.00003 -0.00004 1.93772 A6 1.86102 0.00000 -0.00001 0.00002 0.00001 1.86103 A7 2.10555 -0.00014 0.00000 0.00001 0.00002 2.10557 A8 2.03472 0.00038 0.00000 -0.00001 -0.00001 2.03471 A9 1.63037 0.00013 0.00011 0.00002 0.00012 1.63049 A10 1.43514 0.00031 0.00019 0.00006 0.00025 1.43539 A11 2.08222 -0.00006 0.00005 0.00003 0.00009 2.08231 A12 1.70054 0.00022 -0.00012 -0.00004 -0.00016 1.70038 A13 2.14890 -0.00021 -0.00012 -0.00002 -0.00014 2.14876 A14 1.43332 -0.00045 -0.00021 -0.00016 -0.00037 1.43295 A15 2.10938 -0.00019 0.00001 -0.00003 -0.00003 2.10935 A16 2.03721 0.00006 -0.00001 -0.00002 -0.00003 2.03718 A17 1.61260 0.00000 -0.00001 0.00001 0.00001 1.61261 A18 2.08531 0.00011 -0.00001 0.00002 0.00001 2.08532 A19 1.68384 0.00017 0.00001 0.00007 0.00008 1.68392 A20 1.71509 -0.00011 0.00006 -0.00001 0.00005 1.71514 A21 1.96755 0.00014 0.00001 -0.00003 -0.00002 1.96753 A22 1.89754 -0.00007 0.00001 -0.00003 -0.00002 1.89751 A23 1.93840 -0.00001 -0.00002 0.00002 0.00000 1.93841 A24 1.86244 -0.00001 0.00000 0.00001 0.00000 1.86245 A25 1.93234 -0.00008 0.00002 0.00000 0.00002 1.93236 A26 1.86044 0.00002 -0.00001 0.00003 0.00002 1.86046 A27 2.09570 -0.00006 -0.00003 0.00002 -0.00002 2.09569 A28 2.07841 0.00013 0.00001 -0.00001 0.00000 2.07841 A29 2.08022 -0.00008 0.00001 0.00003 0.00004 2.08026 A30 2.08001 0.00003 -0.00001 0.00000 -0.00001 2.08000 A31 2.09629 -0.00002 0.00000 -0.00001 0.00000 2.09629 A32 2.07972 0.00000 0.00001 -0.00001 -0.00001 2.07972 A33 1.88704 0.00007 0.00003 0.00000 0.00003 1.88707 A34 1.63989 0.00025 0.00007 0.00005 0.00012 1.64001 A35 1.28150 -0.00046 -0.00018 -0.00023 -0.00040 1.28109 A36 2.30577 -0.00027 0.00006 0.00002 0.00008 2.30586 A37 1.47827 0.00022 0.00012 0.00007 0.00019 1.47846 A38 2.22411 0.00023 0.00006 0.00008 0.00014 2.22426 A39 2.10692 -0.00004 -0.00005 -0.00006 -0.00011 2.10680 A40 1.88937 0.00001 -0.00001 0.00003 0.00001 1.88939 A41 1.86851 -0.00059 -0.00003 -0.00001 -0.00004 1.86847 A42 1.52291 0.00013 0.00016 -0.00003 0.00013 1.52305 A43 1.62529 0.00039 -0.00001 -0.00002 -0.00003 1.62526 A44 2.22883 0.00006 -0.00010 0.00003 -0.00007 2.22876 A45 1.89304 0.00004 0.00001 0.00001 0.00003 1.89307 A46 2.11101 -0.00007 0.00005 -0.00003 0.00002 2.11103 A47 1.85072 0.00000 -0.00001 -0.00005 -0.00006 1.85067 A48 2.29422 0.00001 0.00010 0.00005 0.00014 2.29436 A49 2.13824 -0.00001 -0.00009 0.00001 -0.00009 2.13816 A50 1.85122 0.00002 0.00006 -0.00003 0.00003 1.85125 A51 2.29040 -0.00003 -0.00008 -0.00005 -0.00013 2.29027 A52 2.14154 0.00000 0.00002 0.00008 0.00010 2.14164 A53 1.92964 -0.00005 -0.00005 0.00004 -0.00001 1.92963 D1 -0.53147 0.00003 -0.00002 0.00004 0.00002 -0.53145 D2 2.97984 -0.00050 -0.00019 -0.00009 -0.00027 2.97956 D3 1.22638 0.00035 -0.00010 0.00001 -0.00009 1.22629 D4 1.63388 -0.00005 -0.00005 0.00006 0.00002 1.63390 D5 1.55028 0.00006 0.00000 0.00004 0.00004 1.55032 D6 -1.22160 -0.00047 -0.00016 -0.00009 -0.00025 -1.22185 D7 -2.97505 0.00038 -0.00007 0.00001 -0.00007 -2.97512 D8 -2.56756 -0.00003 -0.00002 0.00006 0.00004 -2.56752 D9 -2.71422 0.00006 0.00000 0.00007 0.00007 -2.71415 D10 0.79709 -0.00047 -0.00017 -0.00006 -0.00022 0.79686 D11 -0.95637 0.00038 -0.00008 0.00004 -0.00004 -0.95641 D12 -0.54887 -0.00003 -0.00003 0.00009 0.00006 -0.54880 D13 0.00002 -0.00004 0.00006 -0.00004 0.00002 0.00004 D14 2.06140 -0.00001 0.00006 -0.00007 0.00000 2.06140 D15 -2.18011 -0.00004 0.00004 -0.00003 0.00001 -2.18010 D16 -2.06112 -0.00003 0.00004 -0.00008 -0.00004 -2.06116 D17 0.00026 0.00000 0.00005 -0.00011 -0.00006 0.00020 D18 2.04194 -0.00003 0.00002 -0.00007 -0.00005 2.04189 D19 2.18001 -0.00003 0.00005 -0.00006 -0.00001 2.18000 D20 -2.04179 0.00000 0.00005 -0.00009 -0.00004 -2.04183 D21 -0.00011 -0.00003 0.00003 -0.00005 -0.00003 -0.00014 D22 -2.82863 -0.00002 -0.00008 0.00000 -0.00008 -2.82871 D23 0.57070 0.00003 -0.00003 -0.00015 -0.00018 0.57053 D24 -0.06667 0.00061 0.00008 0.00012 0.00020 -0.06646 D25 -2.95051 0.00067 0.00013 -0.00002 0.00010 -2.95041 D26 1.73616 -0.00028 -0.00013 0.00000 -0.00013 1.73603 D27 -1.14769 -0.00023 -0.00008 -0.00014 -0.00023 -1.14792 D28 1.68364 -0.00020 -0.00026 -0.00008 -0.00034 1.68330 D29 -1.20021 -0.00014 -0.00021 -0.00023 -0.00043 -1.20064 D30 -1.12444 0.00006 0.00020 0.00012 0.00032 -1.12412 D31 -3.05601 -0.00006 0.00019 0.00007 0.00025 -3.05575 D32 0.99630 -0.00003 0.00021 0.00013 0.00034 0.99664 D33 -0.93526 -0.00014 0.00019 0.00008 0.00027 -0.93499 D34 0.52646 0.00004 -0.00004 0.00011 0.00007 0.52653 D35 -1.55541 0.00005 -0.00005 0.00016 0.00011 -1.55530 D36 2.70989 0.00007 -0.00005 0.00012 0.00007 2.70996 D37 -2.95549 -0.00002 -0.00011 0.00002 -0.00009 -2.95558 D38 1.24583 -0.00001 -0.00012 0.00007 -0.00005 1.24578 D39 -0.77206 0.00001 -0.00012 0.00003 -0.00008 -0.77214 D40 -1.20149 -0.00013 -0.00005 0.00002 -0.00003 -1.20152 D41 2.99983 -0.00012 -0.00006 0.00007 0.00001 2.99984 D42 0.98194 -0.00010 -0.00005 0.00003 -0.00003 0.98191 D43 -0.55323 0.00001 -0.00001 -0.00021 -0.00022 -0.55346 D44 2.83862 -0.00002 -0.00001 -0.00012 -0.00014 2.83848 D45 2.93795 0.00008 0.00006 -0.00012 -0.00006 2.93789 D46 0.04662 0.00005 0.00006 -0.00003 0.00003 0.04664 D47 1.13465 0.00008 -0.00001 -0.00016 -0.00017 1.13448 D48 -1.75668 0.00005 -0.00002 -0.00007 -0.00008 -1.75676 D49 1.14600 -0.00004 0.00016 0.00011 0.00027 1.14627 D50 -1.10087 -0.00005 0.00022 0.00008 0.00031 -1.10057 D51 3.07276 0.00003 0.00017 0.00011 0.00028 3.07305 D52 -0.97330 0.00013 0.00016 0.00013 0.00028 -0.97302 D53 3.06301 0.00013 0.00022 0.00011 0.00032 3.06333 D54 0.95346 0.00020 0.00016 0.00013 0.00030 0.95376 D55 -3.08740 0.00000 0.00016 0.00009 0.00025 -3.08716 D56 0.94891 0.00000 0.00021 0.00007 0.00028 0.94919 D57 -1.16064 0.00007 0.00016 0.00010 0.00026 -1.16038 D58 -0.01220 -0.00001 0.00005 0.00022 0.00027 -0.01193 D59 2.88153 0.00001 0.00006 0.00013 0.00018 2.88171 D60 -2.89836 0.00004 0.00011 0.00007 0.00018 -2.89818 D61 -0.00463 0.00007 0.00011 -0.00002 0.00009 -0.00453 D62 -0.01223 -0.00007 -0.00021 -0.00010 -0.00030 -0.01253 D63 1.73334 -0.00036 -0.00006 -0.00012 -0.00019 1.73316 D64 -1.74626 -0.00029 -0.00019 -0.00007 -0.00026 -1.74653 D65 0.00548 0.00004 -0.00031 -0.00017 -0.00048 0.00500 D66 1.75106 -0.00025 -0.00017 -0.00019 -0.00037 1.75069 D67 -1.72855 -0.00018 -0.00030 -0.00015 -0.00044 -1.72899 D68 -1.77446 0.00082 -0.00014 0.00009 -0.00005 -1.77451 D69 -0.02889 0.00053 0.00000 0.00007 0.00007 -0.02882 D70 2.77469 0.00060 -0.00013 0.00011 -0.00001 2.77468 D71 1.74404 0.00024 -0.00012 -0.00003 -0.00015 1.74388 D72 -2.79357 -0.00005 0.00002 -0.00006 -0.00004 -2.79361 D73 0.01001 0.00002 -0.00011 -0.00001 -0.00011 0.00989 D74 1.83954 0.00023 0.00018 0.00003 0.00020 1.83974 D75 -1.29500 0.00029 0.00024 -0.00004 0.00020 -1.29480 D76 2.22656 -0.00015 0.00023 0.00006 0.00029 2.22685 D77 -0.90797 -0.00009 0.00029 -0.00001 0.00028 -0.90769 D78 -2.88472 -0.00054 0.00011 -0.00015 -0.00003 -2.88475 D79 0.26393 -0.00048 0.00018 -0.00021 -0.00004 0.26389 D80 -0.08999 0.00006 0.00012 0.00000 0.00013 -0.08986 D81 3.05866 0.00012 0.00019 -0.00007 0.00012 3.05878 D82 -1.83151 0.00039 0.00007 0.00002 0.00009 -1.83142 D83 1.30802 0.00034 -0.00003 0.00011 0.00008 1.30810 D84 0.07339 -0.00009 0.00004 0.00000 0.00005 0.07343 D85 -3.07027 -0.00014 -0.00006 0.00010 0.00003 -3.07023 D86 2.90406 0.00000 -0.00011 0.00006 -0.00005 2.90401 D87 -0.23959 -0.00004 -0.00021 0.00015 -0.00006 -0.23965 D88 -0.13348 0.00014 0.00004 -0.00001 0.00004 -0.13344 D89 3.00995 0.00018 0.00014 -0.00009 0.00005 3.00999 D90 0.13934 -0.00012 -0.00010 0.00000 -0.00010 0.13924 D91 -3.00856 -0.00018 -0.00016 0.00006 -0.00010 -3.00866 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-3.535342D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5174 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5603 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.085 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3612 -DE/DX = 0.0001 ! ! R6 R(2,14) 1.0742 -DE/DX = -0.001 ! ! R7 R(2,15) 2.244 -DE/DX = 0.0043 ! ! R8 R(2,16) 2.4396 -DE/DX = 0.0021 ! ! R9 R(3,4) 1.5162 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.3593 -DE/DX = 0.0001 ! ! R11 R(3,13) 1.074 -DE/DX = 0.0 ! ! R12 R(3,17) 2.3005 -DE/DX = 0.0057 ! ! R13 R(4,7) 1.0852 -DE/DX = 0.0 ! ! R14 R(4,8) 1.0817 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0722 -DE/DX = 0.0 ! ! R16 R(9,11) 1.408 -DE/DX = 0.0002 ! ! R17 R(11,12) 1.0722 -DE/DX = 0.0 ! ! R18 R(14,15) 2.6159 -DE/DX = 0.002 ! ! R19 R(15,16) 1.0644 -DE/DX = -0.0008 ! ! R20 R(15,17) 1.3587 -DE/DX = -0.0003 ! ! R21 R(15,20) 1.4828 -DE/DX = 0.0 ! ! R22 R(17,18) 1.064 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4797 -DE/DX = 0.0 ! ! R24 R(19,21) 1.3955 -DE/DX = 0.0 ! ! R25 R(19,22) 1.1914 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3928 -DE/DX = -0.0001 ! ! R27 R(20,23) 1.1913 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7226 -DE/DX = 0.0 ! ! A2 A(2,1,5) 106.7019 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.7361 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.7243 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.0259 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.6288 -DE/DX = 0.0 ! ! A7 A(1,2,9) 120.6393 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 116.5808 -DE/DX = 0.0004 ! ! A9 A(1,2,15) 93.413 -DE/DX = 0.0001 ! ! A10 A(1,2,16) 82.2276 -DE/DX = 0.0003 ! ! A11 A(9,2,14) 119.3026 -DE/DX = -0.0001 ! ! A12 A(9,2,15) 97.4337 -DE/DX = 0.0002 ! ! A13 A(9,2,16) 123.1227 -DE/DX = -0.0002 ! ! A14 A(14,2,16) 82.1234 -DE/DX = -0.0005 ! ! A15 A(4,3,11) 120.8583 -DE/DX = -0.0002 ! ! A16 A(4,3,13) 116.7234 -DE/DX = 0.0001 ! ! A17 A(4,3,17) 92.3951 -DE/DX = 0.0 ! ! A18 A(11,3,13) 119.4795 -DE/DX = 0.0001 ! ! A19 A(11,3,17) 96.4767 -DE/DX = 0.0002 ! ! A20 A(13,3,17) 98.2672 -DE/DX = -0.0001 ! ! A21 A(1,4,3) 112.7325 -DE/DX = 0.0001 ! ! A22 A(1,4,7) 108.7208 -DE/DX = -0.0001 ! ! A23 A(1,4,8) 111.0624 -DE/DX = 0.0 ! ! A24 A(3,4,7) 106.71 -DE/DX = 0.0 ! ! A25 A(3,4,8) 110.7149 -DE/DX = -0.0001 ! ! A26 A(7,4,8) 106.5956 -DE/DX = 0.0 ! ! A27 A(2,9,10) 120.0749 -DE/DX = -0.0001 ! ! A28 A(2,9,11) 119.0841 -DE/DX = 0.0001 ! ! A29 A(10,9,11) 119.188 -DE/DX = -0.0001 ! ! A30 A(3,11,9) 119.176 -DE/DX = 0.0 ! ! A31 A(3,11,12) 120.1088 -DE/DX = 0.0 ! ! A32 A(9,11,12) 119.1594 -DE/DX = 0.0 ! ! A33 A(2,15,17) 108.1195 -DE/DX = 0.0001 ! ! A34 A(2,15,20) 93.9587 -DE/DX = 0.0002 ! ! A35 A(14,15,16) 73.4243 -DE/DX = -0.0005 ! ! A36 A(14,15,17) 132.1111 -DE/DX = -0.0003 ! ! A37 A(14,15,20) 84.6985 -DE/DX = 0.0002 ! ! A38 A(16,15,17) 127.4323 -DE/DX = 0.0002 ! ! A39 A(16,15,20) 120.7174 -DE/DX = 0.0 ! ! A40 A(17,15,20) 108.2531 -DE/DX = 0.0 ! ! A41 A(3,17,15) 107.0577 -DE/DX = -0.0006 ! ! A42 A(3,17,18) 87.2565 -DE/DX = 0.0001 ! ! A43 A(3,17,19) 93.1222 -DE/DX = 0.0004 ! ! A44 A(15,17,18) 127.7028 -DE/DX = 0.0001 ! ! A45 A(15,17,19) 108.4633 -DE/DX = 0.0 ! ! A46 A(18,17,19) 120.9522 -DE/DX = -0.0001 ! ! A47 A(17,19,21) 106.0385 -DE/DX = 0.0 ! ! A48 A(17,19,22) 131.449 -DE/DX = 0.0 ! ! A49 A(21,19,22) 122.5124 -DE/DX = 0.0 ! ! A50 A(15,20,21) 106.0672 -DE/DX = 0.0 ! ! A51 A(15,20,23) 131.2304 -DE/DX = 0.0 ! ! A52 A(21,20,23) 122.7012 -DE/DX = 0.0 ! ! A53 A(19,21,20) 110.5603 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -30.4509 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.7321 -DE/DX = -0.0005 ! ! D3 D(4,1,2,15) 70.2665 -DE/DX = 0.0003 ! ! D4 D(4,1,2,16) 93.6145 -DE/DX = -0.0001 ! ! D5 D(5,1,2,9) 88.8245 -DE/DX = 0.0001 ! ! D6 D(5,1,2,14) -69.9925 -DE/DX = -0.0005 ! ! D7 D(5,1,2,15) -170.4581 -DE/DX = 0.0004 ! ! D8 D(5,1,2,16) -147.1101 -DE/DX = 0.0 ! ! D9 D(6,1,2,9) -155.5132 -DE/DX = 0.0001 ! ! D10 D(6,1,2,14) 45.6698 -DE/DX = -0.0005 ! ! D11 D(6,1,2,15) -54.7958 -DE/DX = 0.0004 ! ! D12 D(6,1,2,16) -31.4478 -DE/DX = 0.0 ! ! D13 D(2,1,4,3) 0.0012 -DE/DX = 0.0 ! ! D14 D(2,1,4,7) 118.1098 -DE/DX = 0.0 ! ! D15 D(2,1,4,8) -124.9109 -DE/DX = 0.0 ! ! D16 D(5,1,4,3) -118.0936 -DE/DX = 0.0 ! ! D17 D(5,1,4,7) 0.015 -DE/DX = 0.0 ! ! D18 D(5,1,4,8) 116.9944 -DE/DX = 0.0 ! ! D19 D(6,1,4,3) 124.9055 -DE/DX = 0.0 ! ! D20 D(6,1,4,7) -116.9859 -DE/DX = 0.0 ! ! D21 D(6,1,4,8) -0.0065 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -162.0688 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 32.6989 -DE/DX = 0.0 ! ! D24 D(14,2,9,10) -3.8196 -DE/DX = 0.0006 ! ! D25 D(14,2,9,11) -169.0519 -DE/DX = 0.0007 ! ! D26 D(15,2,9,10) 99.4744 -DE/DX = -0.0003 ! ! D27 D(15,2,9,11) -65.7579 -DE/DX = -0.0002 ! ! D28 D(16,2,9,10) 96.4652 -DE/DX = -0.0002 ! ! D29 D(16,2,9,11) -68.767 -DE/DX = -0.0001 ! ! D30 D(1,2,15,17) -64.4259 -DE/DX = 0.0001 ! ! D31 D(1,2,15,20) -175.0962 -DE/DX = -0.0001 ! ! D32 D(9,2,15,17) 57.084 -DE/DX = 0.0 ! ! D33 D(9,2,15,20) -53.5864 -DE/DX = -0.0001 ! ! D34 D(11,3,4,1) 30.1639 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -89.1182 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 155.2653 -DE/DX = 0.0001 ! ! D37 D(13,3,4,1) -169.3373 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 71.3807 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -44.2358 -DE/DX = 0.0 ! ! D40 D(17,3,4,1) -68.8403 -DE/DX = -0.0001 ! ! D41 D(17,3,4,7) 171.8776 -DE/DX = -0.0001 ! ! D42 D(17,3,4,8) 56.2611 -DE/DX = -0.0001 ! ! D43 D(4,3,11,9) -31.698 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 162.6408 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 168.332 -DE/DX = 0.0001 ! ! D46 D(13,3,11,12) 2.6709 -DE/DX = 0.0 ! ! D47 D(17,3,11,9) 65.0108 -DE/DX = 0.0001 ! ! D48 D(17,3,11,12) -100.6503 -DE/DX = 0.0 ! ! D49 D(4,3,17,15) 65.6609 -DE/DX = 0.0 ! ! D50 D(4,3,17,18) -63.0754 -DE/DX = 0.0 ! ! D51 D(4,3,17,19) 176.0564 -DE/DX = 0.0 ! ! D52 D(11,3,17,15) -55.766 -DE/DX = 0.0001 ! ! D53 D(11,3,17,18) 175.4977 -DE/DX = 0.0001 ! ! D54 D(11,3,17,19) 54.6295 -DE/DX = 0.0002 ! ! D55 D(13,3,17,15) -176.8951 -DE/DX = 0.0 ! ! D56 D(13,3,17,18) 54.3686 -DE/DX = 0.0 ! ! D57 D(13,3,17,19) -66.4996 -DE/DX = 0.0001 ! ! D58 D(2,9,11,3) -0.6989 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 165.0996 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -166.0635 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) -0.265 -DE/DX = 0.0001 ! ! D62 D(2,15,17,3) -0.7009 -DE/DX = -0.0001 ! ! D63 D(2,15,17,18) 99.3132 -DE/DX = -0.0004 ! ! D64 D(2,15,17,19) -100.0535 -DE/DX = -0.0003 ! ! D65 D(14,15,17,3) 0.3141 -DE/DX = 0.0 ! ! D66 D(14,15,17,18) 100.3281 -DE/DX = -0.0002 ! ! D67 D(14,15,17,19) -99.0386 -DE/DX = -0.0002 ! ! D68 D(16,15,17,3) -101.6691 -DE/DX = 0.0008 ! ! D69 D(16,15,17,18) -1.655 -DE/DX = 0.0005 ! ! D70 D(16,15,17,19) 158.9783 -DE/DX = 0.0006 ! ! D71 D(20,15,17,3) 99.926 -DE/DX = 0.0002 ! ! D72 D(20,15,17,18) -160.0599 -DE/DX = -0.0001 ! ! D73 D(20,15,17,19) 0.5734 -DE/DX = 0.0 ! ! D74 D(2,15,20,21) 105.3976 -DE/DX = 0.0002 ! ! D75 D(2,15,20,23) -74.1982 -DE/DX = 0.0003 ! ! D76 D(14,15,20,21) 127.5728 -DE/DX = -0.0001 ! ! D77 D(14,15,20,23) -52.0231 -DE/DX = -0.0001 ! ! D78 D(16,15,20,21) -165.2822 -DE/DX = -0.0005 ! ! D79 D(16,15,20,23) 15.1219 -DE/DX = -0.0005 ! ! D80 D(17,15,20,21) -5.1561 -DE/DX = 0.0001 ! ! D81 D(17,15,20,23) 175.2481 -DE/DX = 0.0001 ! ! D82 D(3,17,19,21) -104.938 -DE/DX = 0.0004 ! ! D83 D(3,17,19,22) 74.9439 -DE/DX = 0.0003 ! ! D84 D(15,17,19,21) 4.2049 -DE/DX = -0.0001 ! ! D85 D(15,17,19,22) -175.9132 -DE/DX = -0.0001 ! ! D86 D(18,17,19,21) 166.3904 -DE/DX = 0.0 ! ! D87 D(18,17,19,22) -13.7277 -DE/DX = 0.0 ! ! D88 D(17,19,21,20) -7.6478 -DE/DX = 0.0001 ! ! D89 D(22,19,21,20) 172.4571 -DE/DX = 0.0002 ! ! D90 D(15,20,21,19) 7.9836 -DE/DX = -0.0001 ! ! D91 D(23,20,21,19) -172.3776 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352948 0.372725 0.664623 2 6 0 1.423418 1.216040 -0.188175 3 6 0 0.845114 -1.451341 -0.315751 4 6 0 2.022204 -1.150343 0.591370 5 1 0 3.355910 0.530140 0.281897 6 1 0 2.354279 0.720827 1.688987 7 1 0 2.877819 -1.672989 0.176095 8 1 0 1.858991 -1.560646 1.578854 9 6 0 0.877269 0.709956 -1.327625 10 1 0 0.466788 1.370231 -2.066017 11 6 0 0.572914 -0.663367 -1.389373 12 1 0 -0.067128 -1.021986 -2.171293 13 1 0 0.449561 -2.449132 -0.278642 14 1 0 1.493689 2.281034 -0.066850 15 6 0 -0.339977 0.872484 1.156444 16 1 0 0.196597 1.394839 1.912875 17 6 0 -0.644258 -0.451312 1.124354 18 1 0 -0.379190 -1.197315 1.835172 19 6 0 -1.788006 -0.647130 0.206199 20 6 0 -1.287086 1.588389 0.268121 21 8 0 -2.053058 0.604152 -0.351842 22 8 0 -2.418393 -1.619014 -0.072264 23 8 0 -1.436474 2.750632 0.053438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517390 0.000000 3 C 2.561624 2.732332 0.000000 4 C 1.560286 2.562422 1.516249 0.000000 5 H 1.084985 2.103796 3.253852 2.167618 0.000000 6 H 1.081896 2.153016 3.318866 2.194610 1.737679 7 H 2.167740 3.254914 2.103076 1.085214 2.256888 8 H 2.194934 3.319955 2.151610 1.081718 2.879974 9 C 2.502080 1.361156 2.386657 2.907599 2.960838 10 H 3.465402 2.113103 3.341831 3.979236 3.816475 11 C 2.908764 2.387133 1.359287 2.502185 3.458710 12 H 3.980503 3.341144 2.111768 3.466135 4.488255 13 H 3.532068 3.793424 1.073976 2.217427 4.199658 14 H 2.216984 1.074183 3.796475 3.533684 2.579752 15 C 2.782713 2.244013 2.995324 3.160860 3.813347 16 H 2.693084 2.439564 3.672614 3.399583 3.659106 17 C 3.142234 2.962782 2.300476 2.807621 4.204085 18 H 3.361516 3.628721 2.487955 2.704801 4.398607 19 C 4.289261 3.733655 2.802233 3.862549 5.277459 20 C 3.858096 2.773748 3.758610 4.307731 4.762090 21 O 4.527654 3.533706 3.553274 4.536041 5.446471 22 O 5.222617 4.776032 3.276871 4.514307 6.171457 23 O 4.515275 3.254586 4.795678 5.241129 5.286750 6 7 8 9 10 6 H 0.000000 7 H 2.879808 0.000000 8 H 2.337211 1.737344 0.000000 9 C 3.358813 3.455691 3.816678 0.000000 10 H 4.252576 4.483450 4.879893 1.072231 0.000000 11 C 3.816485 2.963548 3.357005 1.407999 2.145841 12 H 4.878768 3.821877 4.250140 2.145526 2.453335 13 H 4.189052 2.589521 2.495234 3.356059 4.216935 14 H 2.501564 4.196324 4.195270 2.106612 2.425027 15 C 2.750567 4.218380 3.306662 2.771047 3.358999 16 H 2.271565 4.429100 3.407347 3.381304 3.988131 17 C 3.268631 3.846650 2.775508 3.110593 3.838087 18 H 3.342528 3.686043 2.281921 3.901238 4.746288 19 C 4.607439 4.777365 4.002410 3.361248 3.783756 20 C 4.003882 5.290699 4.640285 2.828866 2.927775 21 O 4.858315 5.456889 4.870120 3.090334 3.142435 22 O 5.599577 5.302307 4.585370 4.226278 4.608136 23 O 4.600537 6.180339 5.636852 3.380103 3.165439 11 12 13 14 15 11 C 0.000000 12 H 1.072222 0.000000 13 H 2.106631 2.426075 0.000000 14 H 3.356544 4.216013 4.848662 0.000000 15 C 3.110208 3.838918 3.703509 2.615873 0.000000 16 H 3.909306 4.753001 4.432026 2.527272 1.064404 17 C 2.800946 3.394117 2.675093 3.668174 1.358696 18 H 3.404305 4.022422 2.592698 4.384550 2.178596 19 C 2.849571 2.958784 2.913587 4.406612 2.304123 20 C 3.358168 3.775327 4.429048 2.885251 1.482786 21 O 3.094964 3.146210 3.948544 3.933519 2.298168 22 O 3.405284 3.207930 2.992800 5.524020 3.469453 23 O 4.216009 4.588810 5.541205 2.969991 2.438518 16 17 18 19 20 16 H 0.000000 17 C 2.176483 0.000000 18 H 2.656470 1.063975 0.000000 19 C 3.319794 1.479701 2.222841 0.000000 20 C 2.223510 2.303638 3.322661 2.291790 0.000000 21 O 3.288629 2.297363 3.290919 1.395482 1.392763 22 O 4.456710 2.437823 2.823914 1.191423 3.418063 23 O 2.821809 3.467985 4.458555 3.419313 1.191308 21 22 23 21 O 0.000000 22 O 2.270265 0.000000 23 O 2.269759 4.480377 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363869 0.788972 -0.535408 2 6 0 -1.247839 1.371512 0.311704 3 6 0 -1.287724 -1.360254 0.350400 4 6 0 -2.386113 -0.770993 -0.512921 5 1 0 -3.295844 1.156633 -0.118947 6 1 0 -2.309525 1.161831 -1.549569 7 1 0 -3.328348 -1.099789 -0.086569 8 1 0 -2.342982 -1.174892 -1.515477 9 6 0 -0.805000 0.717765 1.420421 10 1 0 -0.238506 1.243356 2.163737 11 6 0 -0.819189 -0.690074 1.436215 12 1 0 -0.259618 -1.209760 2.188855 13 1 0 -1.130090 -2.419904 0.274784 14 1 0 -1.077140 2.428172 0.221147 15 6 0 0.360217 0.682162 -1.093481 16 1 0 -0.060847 1.336988 -1.819335 17 6 0 0.356526 -0.676471 -1.105990 18 1 0 -0.087235 -1.319336 -1.828378 19 6 0 1.446595 -1.156156 -0.227830 20 6 0 1.465234 1.135522 -0.214815 21 8 0 2.001611 -0.016377 0.355465 22 8 0 1.845964 -2.254113 0.005586 23 8 0 1.879564 2.226090 0.026446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339150 0.8946335 0.6723743 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52297 -20.46898 -20.46761 -11.35221 -11.35098 Alpha occ. eigenvalues -- -11.22524 -11.22259 -11.22009 -11.21940 -11.20248 Alpha occ. eigenvalues -- -11.20210 -11.19400 -11.19298 -1.50357 -1.43708 Alpha occ. eigenvalues -- -1.38689 -1.18149 -1.12054 -1.05062 -1.04670 Alpha occ. eigenvalues -- -0.94076 -0.88237 -0.84806 -0.83735 -0.80061 Alpha occ. eigenvalues -- -0.73337 -0.70018 -0.69195 -0.68726 -0.65649 Alpha occ. eigenvalues -- -0.65376 -0.63624 -0.61979 -0.61859 -0.60889 Alpha occ. eigenvalues -- -0.57667 -0.57357 -0.56012 -0.53470 -0.51031 Alpha occ. eigenvalues -- -0.50141 -0.48278 -0.46805 -0.46024 -0.43797 Alpha occ. eigenvalues -- -0.36624 -0.32354 Alpha virt. eigenvalues -- 0.07034 0.09601 0.19210 0.21951 0.23521 Alpha virt. eigenvalues -- 0.26946 0.27669 0.28058 0.31345 0.32439 Alpha virt. eigenvalues -- 0.32722 0.33127 0.36340 0.36553 0.36863 Alpha virt. eigenvalues -- 0.38890 0.41280 0.41387 0.42314 0.45735 Alpha virt. eigenvalues -- 0.47766 0.49251 0.56276 0.57375 0.65279 Alpha virt. eigenvalues -- 0.67041 0.69174 0.71053 0.84525 0.85960 Alpha virt. eigenvalues -- 0.87076 0.92703 0.93467 0.94337 0.96632 Alpha virt. eigenvalues -- 0.96758 1.00007 1.00829 1.02609 1.03404 Alpha virt. eigenvalues -- 1.05259 1.08900 1.08988 1.11093 1.14038 Alpha virt. eigenvalues -- 1.15650 1.16265 1.17296 1.20214 1.23693 Alpha virt. eigenvalues -- 1.27042 1.27483 1.27623 1.29240 1.30623 Alpha virt. eigenvalues -- 1.32019 1.33978 1.35684 1.36500 1.38208 Alpha virt. eigenvalues -- 1.40121 1.41558 1.45236 1.48918 1.52442 Alpha virt. eigenvalues -- 1.60123 1.61614 1.68966 1.73447 1.77129 Alpha virt. eigenvalues -- 1.83027 1.86958 1.90927 1.91487 1.94191 Alpha virt. eigenvalues -- 1.94460 1.99287 2.03462 2.04572 2.09507 Alpha virt. eigenvalues -- 2.14170 2.16147 2.41231 2.47392 2.52001 Alpha virt. eigenvalues -- 2.61406 3.20992 3.57003 3.77457 3.94913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441535 0.267634 -0.062043 0.231191 0.397550 0.386592 2 C 0.267634 5.494096 -0.036896 -0.062071 -0.051678 -0.046469 3 C -0.062043 -0.036896 5.465211 0.268170 0.003460 0.002989 4 C 0.231191 -0.062071 0.268170 5.442448 -0.042379 -0.037246 5 H 0.397550 -0.051678 0.003460 -0.042379 0.471832 -0.026366 6 H 0.386592 -0.046469 0.002989 -0.037246 -0.026366 0.499148 7 H -0.042589 0.003474 -0.052198 0.397109 -0.005630 0.002075 8 H -0.036980 0.002972 -0.046075 0.386533 0.002042 -0.004439 9 C -0.102500 0.456739 -0.108432 0.009244 -0.000932 0.003906 10 H 0.001826 -0.036541 0.002507 0.000031 -0.000046 -0.000021 11 C 0.009445 -0.109084 0.459730 -0.102480 -0.000040 -0.000319 12 H 0.000035 0.002480 -0.036209 0.001814 -0.000004 0.000001 13 H 0.002089 0.000024 0.395920 -0.031943 -0.000017 -0.000044 14 H -0.032052 0.395828 0.000036 0.002108 -0.000981 -0.000918 15 C -0.031146 0.022555 -0.017792 -0.004400 0.001449 -0.003282 16 H -0.001209 -0.009800 0.000685 -0.000251 0.000019 0.002659 17 C -0.005290 -0.021054 0.026915 -0.027927 0.000037 0.001062 18 H -0.000268 0.000663 -0.007795 -0.000841 0.000007 -0.000146 19 C 0.000000 0.001662 -0.012560 0.000291 0.000001 0.000000 20 C 0.000431 -0.015389 0.001481 0.000005 -0.000020 0.000059 21 O -0.000012 -0.000969 -0.000960 -0.000010 0.000000 0.000000 22 O 0.000000 0.000005 -0.001843 0.000013 0.000000 0.000000 23 O 0.000014 -0.001754 0.000004 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.042589 -0.036980 -0.102500 0.001826 0.009445 0.000035 2 C 0.003474 0.002972 0.456739 -0.036541 -0.109084 0.002480 3 C -0.052198 -0.046075 -0.108432 0.002507 0.459730 -0.036209 4 C 0.397109 0.386533 0.009244 0.000031 -0.102480 0.001814 5 H -0.005630 0.002042 -0.000932 -0.000046 -0.000040 -0.000004 6 H 0.002075 -0.004439 0.003906 -0.000021 -0.000319 0.000001 7 H 0.472853 -0.026368 -0.000023 -0.000004 -0.000909 -0.000043 8 H -0.026368 0.497690 -0.000311 0.000000 0.003825 -0.000022 9 C -0.000023 -0.000311 5.309350 0.401273 0.391209 -0.031998 10 H -0.000004 0.000000 0.401273 0.396732 -0.031909 -0.001317 11 C -0.000909 0.003825 0.391209 -0.031909 5.306765 0.401314 12 H -0.000043 -0.000022 -0.031998 -0.001317 0.401314 0.396890 13 H -0.000899 -0.001004 0.003273 -0.000032 -0.037947 -0.001861 14 H -0.000016 -0.000045 -0.038065 -0.001869 0.003349 -0.000032 15 C 0.000030 0.000979 -0.015567 0.000850 -0.027999 -0.000163 16 H 0.000009 -0.000149 0.000146 -0.000006 0.000059 0.000000 17 C 0.001345 -0.003118 -0.029450 -0.000159 -0.012203 0.000873 18 H 0.000017 0.002478 0.000037 0.000000 0.000136 -0.000005 19 C -0.000017 0.000044 0.002497 0.000051 -0.021352 0.000679 20 C 0.000001 0.000000 -0.023127 0.000810 0.002596 0.000059 21 O 0.000000 0.000000 0.002946 -0.000237 0.002649 -0.000197 22 O 0.000000 0.000001 0.000122 0.000000 -0.002101 0.000314 23 O 0.000000 0.000000 -0.002275 0.000417 0.000120 0.000000 13 14 15 16 17 18 1 C 0.002089 -0.032052 -0.031146 -0.001209 -0.005290 -0.000268 2 C 0.000024 0.395828 0.022555 -0.009800 -0.021054 0.000663 3 C 0.395920 0.000036 -0.017792 0.000685 0.026915 -0.007795 4 C -0.031943 0.002108 -0.004400 -0.000251 -0.027927 -0.000841 5 H -0.000017 -0.000981 0.001449 0.000019 0.000037 0.000007 6 H -0.000044 -0.000918 -0.003282 0.002659 0.001062 -0.000146 7 H -0.000899 -0.000016 0.000030 0.000009 0.001345 0.000017 8 H -0.001004 -0.000045 0.000979 -0.000149 -0.003118 0.002478 9 C 0.003273 -0.038065 -0.015567 0.000146 -0.029450 0.000037 10 H -0.000032 -0.001869 0.000850 -0.000006 -0.000159 0.000000 11 C -0.037947 0.003349 -0.027999 0.000059 -0.012203 0.000136 12 H -0.001861 -0.000032 -0.000163 0.000000 0.000873 -0.000005 13 H 0.412233 0.000001 0.000463 -0.000006 -0.009276 -0.000084 14 H 0.000001 0.413202 -0.010874 -0.000147 0.000601 -0.000006 15 C 0.000463 -0.010874 6.014401 0.387766 0.184125 -0.023943 16 H -0.000006 -0.000147 0.387766 0.370927 -0.023878 -0.000019 17 C -0.009276 0.000601 0.184125 -0.023878 5.997501 0.388103 18 H -0.000084 -0.000006 -0.023943 -0.000019 0.388103 0.371393 19 C 0.001364 -0.000045 -0.072016 0.002090 0.145448 -0.021872 20 C -0.000038 0.001457 0.142128 -0.021648 -0.071733 0.002131 21 O 0.000033 0.000036 -0.106938 0.001354 -0.106138 0.001361 22 O 0.001937 0.000000 0.003916 -0.000002 -0.083183 -0.001138 23 O 0.000000 0.002102 -0.083151 -0.001060 0.003907 -0.000002 19 20 21 22 23 1 C 0.000000 0.000431 -0.000012 0.000000 0.000014 2 C 0.001662 -0.015389 -0.000969 0.000005 -0.001754 3 C -0.012560 0.001481 -0.000960 -0.001843 0.000004 4 C 0.000291 0.000005 -0.000010 0.000013 0.000000 5 H 0.000001 -0.000020 0.000000 0.000000 0.000000 6 H 0.000000 0.000059 0.000000 0.000000 0.000001 7 H -0.000017 0.000001 0.000000 0.000000 0.000000 8 H 0.000044 0.000000 0.000000 0.000001 0.000000 9 C 0.002497 -0.023127 0.002946 0.000122 -0.002275 10 H 0.000051 0.000810 -0.000237 0.000000 0.000417 11 C -0.021352 0.002596 0.002649 -0.002101 0.000120 12 H 0.000679 0.000059 -0.000197 0.000314 0.000000 13 H 0.001364 -0.000038 0.000033 0.001937 0.000000 14 H -0.000045 0.001457 0.000036 0.000000 0.002102 15 C -0.072016 0.142128 -0.106938 0.003916 -0.083151 16 H 0.002090 -0.021648 0.001354 -0.000002 -0.001060 17 C 0.145448 -0.071733 -0.106138 -0.083183 0.003907 18 H -0.021872 0.002131 0.001361 -0.001138 -0.000002 19 C 4.379548 -0.083533 0.189478 0.576599 -0.001274 20 C -0.083533 4.381624 0.190943 -0.001296 0.575956 21 O 0.189478 0.190943 8.629682 -0.045039 -0.045057 22 O 0.576599 -0.001296 -0.045039 8.141047 -0.000001 23 O -0.001274 0.575956 -0.045057 -0.000001 8.140216 Mulliken atomic charges: 1 1 C -0.424252 2 C -0.256425 3 C -0.244304 4 C -0.429408 5 H 0.251696 6 H 0.220757 7 H 0.251784 8 H 0.221947 9 C -0.228063 10 H 0.267646 11 C -0.234853 12 H 0.267392 13 H 0.265813 14 H 0.266329 15 C -0.361389 16 H 0.292462 17 C -0.356506 18 H 0.289793 19 C 0.912917 20 C 0.917104 21 O -0.712926 22 O -0.589352 23 O -0.588162 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048201 2 C 0.009904 3 C 0.021509 4 C 0.044322 9 C 0.039583 11 C 0.032538 15 C -0.068927 17 C -0.066714 19 C 0.912917 20 C 0.917104 21 O -0.712926 22 O -0.589352 23 O -0.588162 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1864.4312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1648 Y= 0.0847 Z= -2.3550 Tot= 6.5998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.9818 YY= -85.0327 ZZ= -71.7187 XY= 0.1331 XZ= -0.3125 YZ= -0.1374 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4041 YY= -4.4549 ZZ= 8.8590 XY= 0.1331 XZ= -0.3125 YZ= -0.1374 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4955 YYY= 0.6668 ZZZ= 0.4009 XYY= -31.2141 XXY= -0.4057 XXZ= -12.8465 XZZ= 9.5834 YZZ= -0.0329 YYZ= -3.3687 XYZ= -0.0425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1227.4423 YYYY= -861.4473 ZZZZ= -371.5263 XXXY= -0.8408 XXXZ= -4.2631 YYYX= 1.4434 YYYZ= -0.8442 ZZZX= 25.6796 ZZZY= 0.0172 XXYY= -393.9049 XXZZ= -277.5967 YYZZ= -180.6928 XXYZ= -0.2272 YYXZ= 2.7771 ZZXY= 0.2900 N-N= 8.243801870345D+02 E-N=-3.065922176993D+03 KE= 6.044996608341D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C10H10O3|DF910|14-Mar-2013|0||# opt=m odredundant hf/3-21g geom=connectivity||diels alder NUMER2 mal 321G HF freze2||0,1|C,2.3529481254,0.3727248905,0.6646227839|C,1.4234175294,1 .216040193,-0.1881753686|C,0.8451139234,-1.4513414815,-0.3157513643|C, 2.0222043528,-1.1503426777,0.5913696935|H,3.3559104757,0.5301398551,0. 2818972923|H,2.3542791402,0.720826967,1.6889874723|H,2.8778188784,-1.6 729890678,0.1760945781|H,1.8589911557,-1.5606456777,1.5788543217|C,0.8 772685944,0.7099561672,-1.3276248039|H,0.4667883197,1.3702314977,-2.06 60167224|C,0.57291359,-0.6633669252,-1.3893732777|H,-0.0671284519,-1.0 219856059,-2.1712925778|H,0.4495611906,-2.449131787,-0.2786423938|H,1. 4936893182,2.2810336087,-0.0668499476|C,-0.339977215,0.8724840001,1.15 64440264|H,0.1965972725,1.3948387962,1.9128754934|C,-0.6442579886,-0.4 513124131,1.1243540104|H,-0.3791902209,-1.1973154077,1.835172085|C,-1. 7880063498,-0.6471303166,0.2061988918|C,-1.2870862442,1.5883892781,0.2 68120634|O,-2.0530582112,0.6041519167,-0.3518421742|O,-2.418393484,-1. 6190143931,-0.0722637392|O,-1.4364740407,2.750632283,0.0534380069||Ver sion=EM64W-G09RevC.01|State=1-A|HF=-605.6108821|RMSD=7.023e-009|RMSF=1 .731e-003|Dipole=2.3413629,-0.543286,0.9823421|Quadrupole=-3.2990874,- 3.2674653,6.5665528,-0.0882445,-0.4997276,-0.114948|PG=C01 [X(C10H10O3 )]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 13:58:49 2013.